Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5792. 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=C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Al kene PM6 Opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 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 -0.9326 -1.10691 -0.4202 C 0.57571 -1.16531 -0.3788 C 0.61239 0.41757 -0.41918 C -0.74558 0.42642 -0.51516 H -1.38603 -1.59932 -1.31749 H 0.95571 -1.70497 -1.25382 C 1.48738 1.2639 0.40576 H 1.24503 2.34409 0.28714 H 1.24822 1.02867 1.4708 C 2.98201 1.06726 0.17726 H 3.51516 1.9326 0.61296 H 3.18367 1.12655 -0.91631 C 3.38679 -0.25501 0.44582 H 4.42312 -0.03761 0.78761 H 2.85488 -0.60431 1.35998 C 2.53201 -1.24106 -0.32511 H 1.89805 -1.14589 -1.19568 H 3.34864 -1.88976 -0.55254 C -1.99583 -1.28819 0.76665 H -2.13872 -2.33882 1.03843 H -1.63023 -0.7856 1.6889 C -3.24637 -0.53037 0.30608 H -3.49065 -0.86669 -0.72288 H -4.1469 -0.72592 0.90234 C -2.95876 0.97679 0.28136 H -2.73587 1.33951 1.30806 H -3.90599 1.47606 -0.01188 C -1.82199 1.40771 -0.66294 H -1.45737 2.50706 -0.28847 H -2.1345 1.6338 -1.68531 Add virtual bond connecting atoms H29 and C28 Dist= 2.30D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.51 estimate D2E/DX2 ! ! R2 R(1,4) 1.5476 estimate D2E/DX2 ! ! R3 R(1,5) 1.1195 estimate D2E/DX2 ! ! R4 R(1,19) 1.6037 estimate D2E/DX2 ! ! R5 R(2,3) 1.5838 estimate D2E/DX2 ! ! R6 R(2,6) 1.096 estimate D2E/DX2 ! ! R7 R(2,16) 1.9585 estimate D2E/DX2 ! ! R8 R(3,4) 1.3614 estimate D2E/DX2 ! ! R9 R(3,7) 1.4705 estimate D2E/DX2 ! ! R10 R(4,28) 1.464 estimate D2E/DX2 ! ! R11 R(7,8) 1.1134 estimate D2E/DX2 ! ! R12 R(7,9) 1.1166 estimate D2E/DX2 ! ! R13 R(7,10) 1.5247 estimate D2E/DX2 ! ! R14 R(10,11) 1.1059 estimate D2E/DX2 ! ! R15 R(10,12) 1.1136 estimate D2E/DX2 ! ! R16 R(10,13) 1.4087 estimate D2E/DX2 ! ! R17 R(13,14) 1.1127 estimate D2E/DX2 ! ! R18 R(13,15) 1.1138 estimate D2E/DX2 ! ! R19 R(13,16) 1.5157 estimate D2E/DX2 ! ! R20 R(16,17) 1.0811 estimate D2E/DX2 ! ! R21 R(16,18) 1.0674 estimate D2E/DX2 ! ! R22 R(19,20) 1.0946 estimate D2E/DX2 ! ! R23 R(19,21) 1.1121 estimate D2E/DX2 ! ! R24 R(19,22) 1.5331 estimate D2E/DX2 ! ! R25 R(22,23) 1.1097 estimate D2E/DX2 ! ! R26 R(22,24) 1.0976 estimate D2E/DX2 ! ! R27 R(22,25) 1.5346 estimate D2E/DX2 ! ! R28 R(25,26) 1.1115 estimate D2E/DX2 ! ! R29 R(25,27) 1.1102 estimate D2E/DX2 ! ! R30 R(25,28) 1.5394 estimate D2E/DX2 ! ! R31 R(28,29) 1.2173 estimate D2E/DX2 ! ! R32 R(28,30) 1.0927 estimate D2E/DX2 ! ! A1 A(2,1,4) 85.371 estimate D2E/DX2 ! ! A2 A(2,1,5) 114.1767 estimate D2E/DX2 ! ! A3 A(2,1,19) 129.611 estimate D2E/DX2 ! ! A4 A(4,1,5) 115.8214 estimate D2E/DX2 ! ! A5 A(4,1,19) 103.7399 estimate D2E/DX2 ! ! A6 A(5,1,19) 105.9576 estimate D2E/DX2 ! ! A7 A(1,2,3) 89.0708 estimate D2E/DX2 ! ! A8 A(1,2,6) 110.089 estimate D2E/DX2 ! ! A9 A(3,2,6) 117.6261 estimate D2E/DX2 ! ! A10 A(3,2,16) 90.9292 estimate D2E/DX2 ! ! A11 A(6,2,16) 69.911 estimate D2E/DX2 ! ! A12 A(2,3,4) 89.1515 estimate D2E/DX2 ! ! A13 A(2,3,7) 125.0766 estimate D2E/DX2 ! ! A14 A(4,3,7) 129.0014 estimate D2E/DX2 ! ! A15 A(1,4,3) 96.302 estimate D2E/DX2 ! ! A16 A(1,4,28) 125.551 estimate D2E/DX2 ! ! A17 A(3,4,28) 138.1468 estimate D2E/DX2 ! ! A18 A(3,7,8) 111.6592 estimate D2E/DX2 ! ! A19 A(3,7,9) 106.6419 estimate D2E/DX2 ! ! A20 A(3,7,10) 115.1494 estimate D2E/DX2 ! ! A21 A(8,7,9) 105.0333 estimate D2E/DX2 ! ! A22 A(8,7,10) 108.8162 estimate D2E/DX2 ! ! A23 A(9,7,10) 109.0097 estimate D2E/DX2 ! ! A24 A(7,10,11) 108.2182 estimate D2E/DX2 ! ! A25 A(7,10,12) 108.5314 estimate D2E/DX2 ! ! A26 A(7,10,13) 111.9725 estimate D2E/DX2 ! ! A27 A(11,10,12) 104.9478 estimate D2E/DX2 ! ! A28 A(11,10,13) 121.3904 estimate D2E/DX2 ! ! A29 A(12,10,13) 100.6704 estimate D2E/DX2 ! ! A30 A(10,13,14) 98.2096 estimate D2E/DX2 ! ! A31 A(10,13,15) 108.2772 estimate D2E/DX2 ! ! A32 A(10,13,16) 110.5878 estimate D2E/DX2 ! ! A33 A(14,13,15) 104.7104 estimate D2E/DX2 ! ! A34 A(14,13,16) 143.9602 estimate D2E/DX2 ! ! A35 A(15,13,16) 86.797 estimate D2E/DX2 ! ! A36 A(2,16,13) 123.5115 estimate D2E/DX2 ! ! A37 A(2,16,17) 52.3231 estimate D2E/DX2 ! ! A38 A(2,16,18) 141.4294 estimate D2E/DX2 ! ! A39 A(13,16,17) 133.0784 estimate D2E/DX2 ! ! A40 A(13,16,18) 94.1453 estimate D2E/DX2 ! ! A41 A(17,16,18) 109.302 estimate D2E/DX2 ! ! A42 A(1,19,20) 112.259 estimate D2E/DX2 ! ! A43 A(1,19,21) 110.162 estimate D2E/DX2 ! ! A44 A(1,19,22) 105.2238 estimate D2E/DX2 ! ! A45 A(20,19,21) 105.711 estimate D2E/DX2 ! ! A46 A(20,19,22) 116.2687 estimate D2E/DX2 ! ! A47 A(21,19,22) 107.0921 estimate D2E/DX2 ! ! A48 A(19,22,23) 107.9575 estimate D2E/DX2 ! ! A49 A(19,22,24) 114.7074 estimate D2E/DX2 ! ! A50 A(19,22,25) 109.7214 estimate D2E/DX2 ! ! A51 A(23,22,24) 105.6107 estimate D2E/DX2 ! ! A52 A(23,22,25) 108.9032 estimate D2E/DX2 ! ! A53 A(24,22,25) 109.7247 estimate D2E/DX2 ! ! A54 A(22,25,26) 110.0734 estimate D2E/DX2 ! ! A55 A(22,25,27) 106.6204 estimate D2E/DX2 ! ! A56 A(22,25,28) 115.0381 estimate D2E/DX2 ! ! A57 A(26,25,27) 105.5652 estimate D2E/DX2 ! ! A58 A(26,25,28) 109.0991 estimate D2E/DX2 ! ! A59 A(27,25,28) 110.0083 estimate D2E/DX2 ! ! A60 A(4,28,25) 107.0612 estimate D2E/DX2 ! ! A61 A(4,28,29) 110.7353 estimate D2E/DX2 ! ! A62 A(4,28,30) 116.3208 estimate D2E/DX2 ! ! A63 A(25,28,29) 106.5771 estimate D2E/DX2 ! ! A64 A(25,28,30) 114.8766 estimate D2E/DX2 ! ! A65 A(29,28,30) 100.7562 estimate D2E/DX2 ! ! A66 L(1,2,16,3,-1) 180.0 estimate D2E/DX2 ! ! A67 L(1,2,16,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 2.2221 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -116.9787 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 118.4958 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -0.705 estimate D2E/DX2 ! ! D5 D(19,1,2,3) -101.8006 estimate D2E/DX2 ! ! D6 D(19,1,2,6) 138.9986 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -2.6008 estimate D2E/DX2 ! ! D8 D(2,1,4,28) 177.2545 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -117.2644 estimate D2E/DX2 ! ! D10 D(5,1,4,28) 62.5909 estimate D2E/DX2 ! ! D11 D(19,1,4,3) 127.0945 estimate D2E/DX2 ! ! D12 D(19,1,4,28) -53.0502 estimate D2E/DX2 ! ! D13 D(4,1,16,13) 39.9653 estimate D2E/DX2 ! ! D14 D(4,1,16,17) -81.6109 estimate D2E/DX2 ! ! D15 D(4,1,16,18) -154.2407 estimate D2E/DX2 ! ! D16 D(5,1,16,13) 156.239 estimate D2E/DX2 ! ! D17 D(5,1,16,17) 34.6628 estimate D2E/DX2 ! ! D18 D(5,1,16,18) -37.967 estimate D2E/DX2 ! ! D19 D(19,1,16,13) -64.0574 estimate D2E/DX2 ! ! D20 D(19,1,16,17) 174.3664 estimate D2E/DX2 ! ! D21 D(19,1,16,18) 101.7366 estimate D2E/DX2 ! ! D22 D(2,1,19,20) -77.4401 estimate D2E/DX2 ! ! D23 D(2,1,19,21) 40.0743 estimate D2E/DX2 ! ! D24 D(2,1,19,22) 155.1873 estimate D2E/DX2 ! ! D25 D(4,1,19,20) -172.8635 estimate D2E/DX2 ! ! D26 D(4,1,19,21) -55.3492 estimate D2E/DX2 ! ! D27 D(4,1,19,22) 59.7639 estimate D2E/DX2 ! ! D28 D(5,1,19,20) 64.7052 estimate D2E/DX2 ! ! D29 D(5,1,19,21) -177.7804 estimate D2E/DX2 ! ! D30 D(5,1,19,22) -62.6674 estimate D2E/DX2 ! ! D31 D(1,2,3,4) -2.5183 estimate D2E/DX2 ! ! D32 D(1,2,3,7) 136.8304 estimate D2E/DX2 ! ! D33 D(6,2,3,4) 109.7683 estimate D2E/DX2 ! ! D34 D(6,2,3,7) -110.883 estimate D2E/DX2 ! ! D35 D(16,2,3,4) 177.4817 estimate D2E/DX2 ! ! D36 D(16,2,3,7) -43.1697 estimate D2E/DX2 ! ! D37 D(3,2,16,13) 37.7432 estimate D2E/DX2 ! ! D38 D(3,2,16,17) -83.833 estimate D2E/DX2 ! ! D39 D(3,2,16,18) -156.4628 estimate D2E/DX2 ! ! D40 D(6,2,16,13) 156.944 estimate D2E/DX2 ! ! D41 D(6,2,16,17) 35.3679 estimate D2E/DX2 ! ! D42 D(6,2,16,18) -37.262 estimate D2E/DX2 ! ! D43 D(2,3,4,1) 2.4716 estimate D2E/DX2 ! ! D44 D(2,3,4,28) -177.3519 estimate D2E/DX2 ! ! D45 D(7,3,4,1) -134.2111 estimate D2E/DX2 ! ! D46 D(7,3,4,28) 45.9653 estimate D2E/DX2 ! ! D47 D(2,3,7,8) -173.1576 estimate D2E/DX2 ! ! D48 D(2,3,7,9) -58.9534 estimate D2E/DX2 ! ! D49 D(2,3,7,10) 62.1046 estimate D2E/DX2 ! ! D50 D(4,3,7,8) -50.1071 estimate D2E/DX2 ! ! D51 D(4,3,7,9) 64.0971 estimate D2E/DX2 ! ! D52 D(4,3,7,10) -174.8449 estimate D2E/DX2 ! ! D53 D(1,4,28,25) 42.3512 estimate D2E/DX2 ! ! D54 D(1,4,28,29) 158.1551 estimate D2E/DX2 ! ! D55 D(1,4,28,30) -87.6456 estimate D2E/DX2 ! ! D56 D(3,4,28,25) -137.8644 estimate D2E/DX2 ! ! D57 D(3,4,28,29) -22.0605 estimate D2E/DX2 ! ! D58 D(3,4,28,30) 92.1388 estimate D2E/DX2 ! ! D59 D(3,7,10,11) 163.7311 estimate D2E/DX2 ! ! D60 D(3,7,10,12) 50.3573 estimate D2E/DX2 ! ! D61 D(3,7,10,13) -59.8749 estimate D2E/DX2 ! ! D62 D(8,7,10,11) 37.5221 estimate D2E/DX2 ! ! D63 D(8,7,10,12) -75.8517 estimate D2E/DX2 ! ! D64 D(8,7,10,13) 173.9161 estimate D2E/DX2 ! ! D65 D(9,7,10,11) -76.5083 estimate D2E/DX2 ! ! D66 D(9,7,10,12) 170.1178 estimate D2E/DX2 ! ! D67 D(9,7,10,13) 59.8857 estimate D2E/DX2 ! ! D68 D(7,10,13,14) -149.191 estimate D2E/DX2 ! ! D69 D(7,10,13,15) -40.6584 estimate D2E/DX2 ! ! D70 D(7,10,13,16) 52.8507 estimate D2E/DX2 ! ! D71 D(11,10,13,14) -19.3163 estimate D2E/DX2 ! ! D72 D(11,10,13,15) 89.2163 estimate D2E/DX2 ! ! D73 D(11,10,13,16) -177.2746 estimate D2E/DX2 ! ! D74 D(12,10,13,14) 95.673 estimate D2E/DX2 ! ! D75 D(12,10,13,15) -155.7945 estimate D2E/DX2 ! ! D76 D(12,10,13,16) -62.2854 estimate D2E/DX2 ! ! D77 D(10,13,16,2) -47.9581 estimate D2E/DX2 ! ! D78 D(10,13,16,17) 19.4333 estimate D2E/DX2 ! ! D79 D(10,13,16,18) 140.8664 estimate D2E/DX2 ! ! D80 D(14,13,16,2) 171.1895 estimate D2E/DX2 ! ! D81 D(14,13,16,17) -121.4191 estimate D2E/DX2 ! ! D82 D(14,13,16,18) 0.014 estimate D2E/DX2 ! ! D83 D(15,13,16,2) 60.3733 estimate D2E/DX2 ! ! D84 D(15,13,16,17) 127.7648 estimate D2E/DX2 ! ! D85 D(15,13,16,18) -110.8022 estimate D2E/DX2 ! ! D86 D(1,19,22,23) 50.2497 estimate D2E/DX2 ! ! D87 D(1,19,22,24) 167.6694 estimate D2E/DX2 ! ! D88 D(1,19,22,25) -68.3028 estimate D2E/DX2 ! ! D89 D(20,19,22,23) -74.6469 estimate D2E/DX2 ! ! D90 D(20,19,22,24) 42.7729 estimate D2E/DX2 ! ! D91 D(20,19,22,25) 166.8007 estimate D2E/DX2 ! ! D92 D(21,19,22,23) 167.469 estimate D2E/DX2 ! ! D93 D(21,19,22,24) -75.1113 estimate D2E/DX2 ! ! D94 D(21,19,22,25) 48.9166 estimate D2E/DX2 ! ! D95 D(19,22,25,26) -63.4207 estimate D2E/DX2 ! ! D96 D(19,22,25,27) -177.4513 estimate D2E/DX2 ! ! D97 D(19,22,25,28) 60.3033 estimate D2E/DX2 ! ! D98 D(23,22,25,26) 178.6132 estimate D2E/DX2 ! ! D99 D(23,22,25,27) 64.5826 estimate D2E/DX2 ! ! D100 D(23,22,25,28) -57.6627 estimate D2E/DX2 ! ! D101 D(24,22,25,26) 63.4659 estimate D2E/DX2 ! ! D102 D(24,22,25,27) -50.5647 estimate D2E/DX2 ! ! D103 D(24,22,25,28) -172.8101 estimate D2E/DX2 ! ! D104 D(22,25,28,4) -41.7408 estimate D2E/DX2 ! ! D105 D(22,25,28,29) -160.2804 estimate D2E/DX2 ! ! D106 D(22,25,28,30) 89.0689 estimate D2E/DX2 ! ! D107 D(26,25,28,4) 82.4976 estimate D2E/DX2 ! ! D108 D(26,25,28,29) -36.0421 estimate D2E/DX2 ! ! D109 D(26,25,28,30) -146.6927 estimate D2E/DX2 ! ! D110 D(27,25,28,4) -162.1431 estimate D2E/DX2 ! ! D111 D(27,25,28,29) 79.3172 estimate D2E/DX2 ! ! D112 D(27,25,28,30) -31.3334 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 -0.932595 -1.106911 -0.420198 2 6 0 0.575707 -1.165312 -0.378802 3 6 0 0.612390 0.417568 -0.419178 4 6 0 -0.745582 0.426419 -0.515157 5 1 0 -1.386032 -1.599322 -1.317494 6 1 0 0.955714 -1.704970 -1.253815 7 6 0 1.487383 1.263898 0.405764 8 1 0 1.245030 2.344087 0.287141 9 1 0 1.248223 1.028672 1.470798 10 6 0 2.982007 1.067256 0.177261 11 1 0 3.515160 1.932601 0.612961 12 1 0 3.183672 1.126547 -0.916307 13 6 0 3.386785 -0.255011 0.445819 14 1 0 4.423116 -0.037613 0.787611 15 1 0 2.854882 -0.604309 1.359981 16 6 0 2.532013 -1.241060 -0.325112 17 1 0 1.898048 -1.145885 -1.195677 18 1 0 3.348639 -1.889761 -0.552537 19 6 0 -1.995830 -1.288189 0.766653 20 1 0 -2.138716 -2.338818 1.038431 21 1 0 -1.630228 -0.785603 1.688899 22 6 0 -3.246371 -0.530370 0.306076 23 1 0 -3.490653 -0.866687 -0.722880 24 1 0 -4.146900 -0.725917 0.902337 25 6 0 -2.958759 0.976792 0.281361 26 1 0 -2.735865 1.339508 1.308055 27 1 0 -3.905991 1.476061 -0.011877 28 6 0 -1.821985 1.407711 -0.662940 29 1 0 -1.457365 2.507060 -0.288474 30 1 0 -2.134498 1.633799 -1.685312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510000 0.000000 3 C 2.170487 1.583820 0.000000 4 C 1.547608 2.073163 1.361388 0.000000 5 H 1.119470 2.217640 2.978004 2.271023 0.000000 6 H 2.149024 1.096031 2.306438 2.825393 2.344993 7 C 3.487010 2.710675 1.470516 2.556482 4.407285 8 H 4.141469 3.634192 2.147230 2.878136 5.004779 9 H 3.590619 2.947349 2.085603 2.877844 4.649755 10 C 4.517529 3.329241 2.528422 3.845131 5.331482 11 H 5.485305 4.384181 3.433178 4.657806 6.342146 12 H 4.709364 3.513262 2.713168 4.011251 5.336057 13 C 4.486955 3.067704 2.982926 4.297008 5.262720 14 H 5.593375 4.175498 4.023079 5.350511 6.373116 15 H 4.215048 2.921084 3.039475 4.188303 5.113147 16 C 3.468508 1.958508 2.538670 3.682286 4.057616 17 H 2.935205 1.554428 2.168007 3.150242 3.317473 18 H 4.354232 2.871265 3.581705 4.704119 4.804854 19 C 1.603729 2.817795 3.334459 2.479120 2.193701 20 H 2.258301 3.279292 4.158229 3.464245 2.581428 21 H 2.244598 3.047247 3.304685 2.666357 3.124127 22 C 2.492676 3.934525 4.039136 2.800681 2.690632 23 H 2.587080 4.091803 4.310047 3.041494 2.306458 24 H 3.496571 4.912983 5.069990 3.860846 3.648682 25 C 2.989874 4.185317 3.681928 2.415679 3.415578 26 H 3.496228 4.481754 3.878675 2.849396 4.165607 27 H 3.959742 5.215084 4.658548 3.367970 4.184831 28 C 2.678295 3.528471 2.639315 1.464041 3.108174 29 H 3.654247 4.198554 2.943968 2.210676 4.233951 30 H 3.249088 4.109404 3.260016 2.180852 3.338946 6 7 8 9 10 6 H 0.000000 7 C 3.442536 0.000000 8 H 4.342017 1.113380 0.000000 9 H 3.870643 1.116614 1.769568 0.000000 10 C 3.720091 1.524724 2.158578 2.163500 0.000000 11 H 4.823644 2.145221 2.330015 2.586885 1.105852 12 H 3.618729 2.155025 2.586315 3.074705 1.113587 13 C 3.301703 2.432369 3.371588 2.696641 1.408673 14 H 4.355500 3.233924 4.002898 3.418136 1.915739 15 H 3.413242 2.504153 3.526421 2.293526 2.051613 16 C 1.887437 2.810738 3.858038 3.166243 2.404828 17 H 1.097246 2.922381 3.847738 3.501580 2.820978 18 H 2.500406 3.785258 4.801635 4.125880 3.067731 19 C 3.601057 4.333147 4.891476 4.048153 5.538444 20 H 3.902775 5.150575 5.826128 4.795653 6.210053 21 H 4.023916 3.945426 4.475153 3.409493 5.195272 22 C 4.633623 5.063375 5.332499 4.897812 6.431306 23 H 4.555743 5.531191 5.809983 5.555318 6.815109 24 H 5.625318 5.995923 6.235086 5.701674 7.386645 25 C 4.987155 4.457139 4.420562 4.372202 5.942367 26 H 5.427686 4.319221 4.230717 3.999508 5.834970 27 H 5.941174 5.413679 5.232198 5.381859 6.902710 28 C 4.213494 3.480622 3.344553 3.758016 4.888782 29 H 4.949346 3.270926 2.767821 3.549771 4.690199 30 H 4.569790 4.198505 3.976970 4.665834 5.474374 11 12 13 14 15 11 H 0.000000 12 H 1.760190 0.000000 13 C 2.197740 1.950729 0.000000 14 H 2.176380 2.407245 1.112684 0.000000 15 H 2.725788 2.878446 1.113832 1.762983 0.000000 16 C 3.452345 2.525814 1.515672 2.502540 1.830091 17 H 3.919604 2.625800 2.388410 3.396714 2.782126 18 H 3.999571 3.042640 1.915875 2.526054 2.356673 19 C 6.384992 5.957394 5.490258 6.539667 4.934484 20 H 7.098758 6.645116 5.935032 6.958167 5.296030 21 H 5.917879 5.798021 5.195883 6.165613 4.500807 22 C 7.202687 6.751670 6.640340 7.700371 6.192049 23 H 7.661717 6.968286 7.002796 8.099178 6.683784 24 H 8.115332 7.776656 7.562180 8.598378 7.017776 25 C 6.552492 6.259896 6.466090 7.468426 6.120598 26 H 6.317454 6.327247 6.385357 7.308785 5.919254 27 H 7.461390 7.155660 7.509373 8.503200 7.205507 28 C 5.512581 5.019945 5.579003 6.572241 5.478460 29 H 5.086118 4.882542 5.624412 6.497182 5.567180 30 H 6.106552 5.397370 6.212398 7.204947 6.259141 16 17 18 19 20 16 C 0.000000 17 H 1.081135 0.000000 18 H 1.067433 1.752482 0.000000 19 C 4.657847 4.362714 5.537644 0.000000 20 H 4.987989 4.765479 5.730959 1.094578 0.000000 21 H 4.646281 4.571577 5.570666 1.112113 1.759018 22 C 5.856040 5.394364 6.788175 1.533060 2.243597 23 H 6.047386 5.416603 6.917486 2.151945 2.664042 24 H 6.810278 6.412444 7.723619 2.227479 2.579297 25 C 5.952752 5.502361 6.978236 2.508561 3.498413 26 H 6.089097 5.824002 7.135206 2.783085 3.736224 27 H 6.994909 6.477874 8.015655 3.449044 4.333556 28 C 5.107584 4.543491 6.133585 3.056442 4.126919 29 H 5.474019 5.042402 6.519159 3.975821 5.070251 30 H 5.647237 4.922176 6.615395 3.816985 4.816688 21 22 23 24 25 21 H 0.000000 22 C 2.142256 0.000000 23 H 3.047037 1.109745 0.000000 24 H 2.637400 1.097597 1.758353 0.000000 25 C 2.617670 1.534558 2.165601 2.167143 0.000000 26 H 2.425608 2.181977 3.092200 2.534089 1.111461 27 H 3.631372 2.135874 2.483244 2.396358 1.110183 28 C 3.221575 2.593073 2.821512 3.522455 1.539367 29 H 3.844674 3.574914 3.962971 4.370786 2.218246 30 H 4.182475 3.144124 3.002976 4.039053 2.231338 26 27 28 29 30 26 H 0.000000 27 H 1.769198 0.000000 28 C 2.173626 2.184407 0.000000 29 H 2.355132 2.671186 1.217268 0.000000 30 H 3.067327 2.442018 1.092714 1.781081 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 -0.924996 -1.123726 -0.404335 2 6 0 0.582966 -1.188662 -0.360347 3 6 0 0.627019 0.393546 -0.416589 4 6 0 -0.730773 0.407692 -0.514459 5 1 0 -1.379552 -1.623045 -1.297236 6 1 0 0.961596 -1.738843 -1.229382 7 6 0 1.504856 1.244090 0.400965 8 1 0 1.267653 2.324137 0.271163 9 1 0 1.263244 1.020697 1.467991 10 6 0 2.998847 1.038269 0.176440 11 1 0 3.535436 1.905487 0.604125 12 1 0 3.202189 1.085623 -0.917400 13 6 0 3.397161 -0.283081 0.458819 14 1 0 4.434047 -0.067036 0.799786 15 1 0 2.862475 -0.620707 1.375739 16 6 0 2.538830 -1.272885 -0.303294 17 1 0 1.906430 -1.183552 -1.175615 18 1 0 3.352739 -1.927600 -0.523098 19 6 0 -1.990581 -1.288149 0.782863 20 1 0 -2.138673 -2.335320 1.065002 21 1 0 -1.623844 -0.778000 1.700494 22 6 0 -3.237012 -0.529244 0.313025 23 1 0 -3.481525 -0.874767 -0.712821 24 1 0 -4.139201 -0.714627 0.910024 25 6 0 -2.942402 0.976251 0.273539 26 1 0 -2.719152 1.348247 1.296829 27 1 0 -3.886938 1.476906 -0.025965 28 6 0 -1.802436 1.392400 -0.673534 29 1 0 -1.433218 2.493769 -0.309657 30 1 0 -2.112587 1.609629 -1.698543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1118557 0.5735326 0.4957569 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.747988951923 -2.123534636554 -0.764081973262 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 1.101645141848 -2.246245235537 -0.680956359049 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 1.184894889119 0.743693906399 -0.787238467846 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 -1.380960467891 0.770426576225 -0.972186103543 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 -2.606976107842 -3.067109674313 -2.451421606080 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 1.817153818612 -3.285937207692 -2.323195804263 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 2.843766514027 2.350989007636 0.757713647695 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 2.395517921376 4.391981609145 0.512424473626 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 2.387184685342 1.928837903195 2.774101184105 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 5.667000231931 1.962044124581 0.333422838698 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 6.681006095083 3.600847767906 1.141631093672 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 6.051259463105 2.051530794946 -1.733634447188 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 6.419704832730 -0.534946014781 0.867042047321 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 8.379134281524 -0.126679742875 1.511376939408 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 5.409294617440 -1.172966612058 2.599769014072 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 4.797692933341 -2.405404823761 -0.573143461381 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 3.602630878981 -2.236589965742 -2.221590988050 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 6.335758007878 -3.642636866647 -0.988511885255 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 -3.761653122462 -2.434248258164 1.479397125705 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 -4.041505726629 -4.413115126496 2.012561981721 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 -3.068619786598 -1.470206688704 3.213468779889 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 -6.117066101204 -1.000126413587 0.591532439522 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 -6.579128622344 -1.653070449215 -1.347035973978 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 -7.821955463046 -1.350450052666 1.719695883887 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 -5.560334381594 1.844846520827 0.516913626327 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 -5.138452684750 2.547817735460 2.450652269756 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 -7.345248415868 2.790948493290 -0.049066647968 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 -3.406110420122 2.631255413811 -1.272794864144 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 -2.708388694249 4.712539656418 -0.585166602159 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 -3.992210854815 3.041757423484 -3.209780641457 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.0757339928 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) = 0.341932129237 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 1.0079 ********************************************************************** 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 -- -1.12029 -1.08077 -1.02641 -0.95477 -0.93237 Alpha occ. eigenvalues -- -0.88244 -0.81291 -0.79916 -0.74253 -0.71431 Alpha occ. eigenvalues -- -0.67558 -0.62024 -0.60215 -0.58127 -0.55622 Alpha occ. eigenvalues -- -0.54113 -0.52847 -0.51479 -0.51026 -0.48781 Alpha occ. eigenvalues -- -0.48157 -0.46946 -0.45059 -0.44369 -0.43167 Alpha occ. eigenvalues -- -0.42647 -0.41574 -0.40212 -0.38717 -0.37480 Alpha occ. eigenvalues -- -0.36206 -0.33333 -0.29786 Alpha virt. eigenvalues -- 0.01137 0.05019 0.12907 0.14183 0.14813 Alpha virt. eigenvalues -- 0.15074 0.15389 0.16120 0.16439 0.17320 Alpha virt. eigenvalues -- 0.18090 0.18361 0.18523 0.19369 0.19629 Alpha virt. eigenvalues -- 0.20776 0.21381 0.21570 0.21937 0.22135 Alpha virt. eigenvalues -- 0.22278 0.22589 0.22706 0.23031 0.23723 Alpha virt. eigenvalues -- 0.23816 0.24043 0.24172 0.24640 0.24746 Alpha virt. eigenvalues -- 0.24782 0.25290 0.26006 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.12029 -1.08077 -1.02641 -0.95477 -0.93237 1 1 C 1S 0.29694 -0.26718 -0.14241 -0.11808 -0.18561 2 1PX 0.07772 0.01743 -0.16284 0.02767 0.07819 3 1PY 0.08320 -0.06893 -0.03413 0.08331 0.03074 4 1PZ 0.00038 -0.01986 0.04580 -0.02140 -0.07153 5 2 C 1S 0.33905 -0.07725 -0.29012 -0.16724 0.08390 6 1PX -0.03346 0.11612 0.04898 -0.05466 0.11791 7 1PY 0.09546 -0.02965 -0.06202 0.08969 -0.03194 8 1PZ -0.04082 0.00481 0.05139 0.05516 -0.05641 9 3 C 1S 0.36297 -0.04838 -0.21890 0.25343 -0.05368 10 1PX -0.05304 0.15312 0.09303 -0.04352 -0.03572 11 1PY -0.07335 0.05180 0.10836 0.15196 -0.05359 12 1PZ 0.03096 0.03069 0.02194 0.06947 -0.05775 13 4 C 1S 0.32173 -0.27063 -0.11462 0.25201 0.08691 14 1PX 0.08575 0.04114 -0.18175 0.04173 -0.09240 15 1PY -0.08274 0.04964 0.10986 0.12788 0.13239 16 1PZ 0.02174 -0.01117 0.00679 0.00709 -0.04128 17 5 H 1S 0.10410 -0.10358 -0.03667 -0.07249 -0.07851 18 6 H 1S 0.16910 -0.00196 -0.14155 -0.16609 0.12103 19 7 C 1S 0.24966 0.20279 0.07403 0.37231 -0.23638 20 1PX 0.00972 0.10053 0.09276 -0.04782 -0.02667 21 1PY -0.06770 -0.02486 0.02296 0.01532 -0.01758 22 1PZ -0.03027 -0.00399 0.01882 -0.02068 -0.00531 23 8 H 1S 0.08628 0.06887 0.03410 0.18371 -0.10894 24 9 H 1S 0.11014 0.08179 0.03014 0.15789 -0.10210 25 10 C 1S 0.26331 0.35694 0.23938 0.11709 -0.15798 26 1PX -0.03635 -0.01404 0.01568 -0.10054 0.05707 27 1PY -0.07106 -0.08418 -0.04153 0.09333 -0.06715 28 1PZ 0.00579 0.01537 0.01800 0.01117 -0.01488 29 11 H 1S 0.08857 0.13082 0.09937 0.06780 -0.08656 30 12 H 1S 0.11410 0.14870 0.09480 0.03641 -0.05449 31 13 C 1S 0.26443 0.35045 0.21362 -0.17013 0.09353 32 1PX -0.06940 -0.06164 -0.01026 0.01864 -0.02172 33 1PY 0.03699 0.06837 0.06988 0.09923 -0.11253 34 1PZ -0.02685 -0.02093 0.00452 0.03333 -0.03201 35 14 H 1S 0.09162 0.13567 0.09797 -0.05773 0.02020 36 15 H 1S 0.12447 0.15434 0.08669 -0.07857 0.04982 37 16 C 1S 0.24608 0.19672 -0.01113 -0.32871 0.29145 38 1PX -0.02100 0.04805 0.08315 -0.01101 0.00313 39 1PY 0.06155 0.07152 0.04159 0.00504 -0.01263 40 1PZ -0.00737 0.03362 0.05765 0.03421 -0.03873 41 17 H 1S 0.17985 0.06910 -0.09255 -0.20019 0.17985 42 18 H 1S 0.09454 0.08707 0.00715 -0.16641 0.14861 43 19 C 1S 0.13810 -0.23648 0.19058 -0.23625 -0.36365 44 1PX 0.02469 0.00575 -0.09501 0.03406 0.01272 45 1PY 0.03341 -0.05513 0.05428 0.00175 0.00983 46 1PZ -0.03931 0.05066 -0.00487 0.01779 0.02173 47 20 H 1S 0.04511 -0.08066 0.06899 -0.11076 -0.17073 48 21 H 1S 0.06390 -0.10285 0.08330 -0.09028 -0.14736 49 22 C 1S 0.11034 -0.25304 0.36492 -0.19968 -0.16870 50 1PX 0.03947 -0.06270 0.03537 -0.02548 -0.05615 51 1PY 0.00834 -0.02695 0.06295 0.05646 0.13630 52 1PZ -0.00369 0.00334 0.00513 -0.02126 -0.03768 53 23 H 1S 0.05032 -0.11024 0.14969 -0.08670 -0.07369 54 24 H 1S 0.03569 -0.09097 0.15095 -0.09204 -0.07621 55 25 C 1S 0.10158 -0.24349 0.38430 0.04670 0.25177 56 1PX 0.02624 -0.03633 0.00966 0.06535 0.06170 57 1PY -0.02547 0.05051 -0.05750 0.08379 0.11210 58 1PZ -0.01007 0.02014 -0.01734 -0.04559 -0.06889 59 26 H 1S 0.04293 -0.09982 0.15916 0.02083 0.10468 60 27 H 1S 0.03337 -0.08973 0.16140 0.01893 0.12331 61 28 C 1S 0.12106 -0.21871 0.22868 0.27505 0.39438 62 1PX 0.02914 0.00345 -0.08871 0.05920 -0.03591 63 1PY -0.04985 0.06763 -0.01979 -0.00591 0.01071 64 1PZ 0.02007 -0.03736 0.05297 0.00755 0.02089 65 29 H 1S 0.03996 -0.06643 0.07928 0.12257 0.16026 66 30 H 1S 0.04210 -0.08095 0.09181 0.11457 0.17849 6 7 8 9 10 O O O O O Eigenvalues -- -0.88244 -0.81291 -0.79916 -0.74253 -0.71431 1 1 C 1S -0.25442 -0.13271 -0.18709 0.21803 0.30335 2 1PX 0.04071 -0.16798 0.04994 -0.00615 -0.07926 3 1PY -0.05942 0.00305 0.14194 -0.06588 -0.03934 4 1PZ 0.00007 0.10632 -0.00934 0.06264 -0.18550 5 2 C 1S 0.12868 -0.21024 -0.15976 -0.01735 -0.07795 6 1PX 0.18173 0.11991 -0.02710 -0.12623 -0.11071 7 1PY -0.00382 -0.00149 0.17124 0.00140 -0.10438 8 1PZ -0.04725 0.05401 0.07614 0.08401 -0.00897 9 3 C 1S 0.16982 0.07342 0.28161 -0.02566 -0.20083 10 1PX 0.17965 0.01741 -0.16460 0.08157 0.05524 11 1PY 0.04261 0.15512 0.02562 0.02272 0.07799 12 1PZ 0.07240 0.05723 0.01039 0.10970 0.03118 13 4 C 1S -0.23337 0.11218 0.18838 -0.17226 0.00234 14 1PX 0.10293 -0.05227 0.23208 0.01481 -0.17899 15 1PY 0.04462 0.17558 -0.00908 -0.13925 -0.08349 16 1PZ 0.02685 0.01151 0.03085 0.08835 -0.06038 17 5 H 1S -0.10479 -0.06706 -0.13033 0.08379 0.26467 18 6 H 1S 0.14927 -0.08103 -0.19524 -0.09351 -0.02655 19 7 C 1S 0.32587 0.13745 -0.11003 0.15714 0.19833 20 1PX -0.08392 -0.13982 -0.16161 -0.09420 0.00628 21 1PY -0.01089 -0.00706 -0.09094 -0.01695 0.09922 22 1PZ -0.02482 -0.00053 -0.02752 0.07888 0.10520 23 8 H 1S 0.14952 0.07579 -0.07995 0.06528 0.13923 24 9 H 1S 0.13920 0.07955 -0.03039 0.13242 0.13673 25 10 C 1S -0.14461 -0.25457 -0.19580 -0.21368 -0.11706 26 1PX -0.18193 -0.09493 0.06971 -0.09320 -0.12948 27 1PY 0.10163 -0.04547 -0.15728 -0.08370 0.02156 28 1PZ -0.02608 0.00520 0.03365 0.08240 0.06500 29 11 H 1S -0.07457 -0.15762 -0.13084 -0.14316 -0.06480 30 12 H 1S -0.05878 -0.12117 -0.10390 -0.15589 -0.10249 31 13 C 1S -0.30062 0.04177 0.25626 0.13359 0.02731 32 1PX -0.07259 -0.06642 0.02862 -0.02948 -0.04847 33 1PY -0.09056 -0.21143 -0.09616 -0.14598 -0.14736 34 1PZ -0.04515 -0.02221 0.06014 0.08146 0.03119 35 14 H 1S -0.18508 -0.03620 0.13056 0.04285 -0.02290 36 15 H 1S -0.11057 0.06599 0.14811 0.13774 0.07153 37 16 C 1S 0.15056 0.27827 -0.00804 0.01566 0.09397 38 1PX -0.13345 0.09253 0.14475 0.10924 0.11409 39 1PY -0.05052 -0.02082 0.05282 0.02023 -0.03266 40 1PZ -0.10954 0.01318 0.13204 0.12123 0.04900 41 17 H 1S 0.19791 0.06486 -0.14767 -0.11228 -0.04021 42 18 H 1S 0.04522 0.17968 0.02755 0.03663 0.10358 43 19 C 1S -0.06679 0.32561 -0.17435 0.07637 -0.27941 44 1PX -0.11078 -0.01567 -0.10697 0.19679 -0.01006 45 1PY 0.02146 -0.04242 0.07103 -0.02940 0.03942 46 1PZ 0.04440 0.05932 0.01165 0.01096 -0.26626 47 20 H 1S -0.02743 0.18299 -0.11041 0.03868 -0.19417 48 21 H 1S -0.02257 0.15778 -0.07385 0.07721 -0.25386 49 22 C 1S 0.23745 -0.06156 0.23612 -0.30458 0.16278 50 1PX -0.07212 0.11277 -0.10918 0.10192 -0.10126 51 1PY 0.06071 -0.17069 0.04441 0.15039 -0.01860 52 1PZ 0.01721 0.04340 0.00383 0.03664 -0.18176 53 23 H 1S 0.09220 -0.03513 0.10451 -0.19702 0.20138 54 24 H 1S 0.14004 -0.05070 0.15578 -0.19325 0.06779 55 25 C 1S 0.18769 -0.27946 0.02875 0.30574 -0.12333 56 1PX -0.10121 0.12708 -0.11099 -0.02454 -0.02127 57 1PY -0.05475 0.00351 -0.11813 0.16668 -0.11594 58 1PZ 0.04990 -0.04230 0.06969 0.07862 -0.11551 59 26 H 1S 0.08840 -0.12893 0.01351 0.21225 -0.15226 60 27 H 1S 0.11097 -0.17995 0.02630 0.18266 -0.05860 61 28 C 1S -0.16215 0.19294 -0.23192 -0.13443 0.03015 62 1PX -0.08944 0.14101 0.06387 -0.17887 0.01561 63 1PY 0.04343 0.00812 -0.05678 0.03527 -0.07088 64 1PZ 0.03695 -0.05412 0.02780 0.13510 -0.08871 65 29 H 1S -0.04945 0.09711 -0.10666 -0.04147 -0.03576 66 30 H 1S -0.07440 0.09486 -0.13773 -0.10306 0.05309 11 12 13 14 15 O O O O O Eigenvalues -- -0.67558 -0.62024 -0.60215 -0.58127 -0.55622 1 1 C 1S 0.05853 -0.12039 0.02203 0.03592 0.07605 2 1PX -0.12856 0.08064 0.12902 -0.26182 0.05780 3 1PY 0.15548 0.14551 -0.13763 -0.15736 -0.15066 4 1PZ 0.00942 0.04497 -0.05759 -0.13600 -0.20202 5 2 C 1S -0.27452 0.10952 0.00455 -0.10103 0.01398 6 1PX -0.00801 0.07013 -0.15074 0.16290 -0.07979 7 1PY 0.02299 -0.13346 -0.10537 -0.12981 -0.14102 8 1PZ 0.04029 -0.06655 -0.04990 -0.15666 -0.07637 9 3 C 1S -0.05144 -0.24623 -0.01361 0.13813 -0.07405 10 1PX -0.13074 -0.13466 -0.20208 0.08193 -0.00890 11 1PY 0.07980 -0.04677 0.10570 0.24606 0.10473 12 1PZ -0.04596 0.00793 -0.07801 0.00656 -0.06691 13 4 C 1S 0.22605 0.18079 -0.01898 0.02054 0.07585 14 1PX -0.02694 -0.16860 0.21795 -0.01106 -0.04580 15 1PY -0.07163 0.04300 0.06514 0.15697 0.16426 16 1PZ 0.02999 0.04520 -0.04736 -0.00416 -0.07011 17 5 H 1S 0.00539 -0.14925 0.04795 0.21436 0.17670 18 6 H 1S -0.14102 0.16393 0.03166 0.15327 0.06111 19 7 C 1S -0.03886 0.06918 0.01980 0.01259 0.00319 20 1PX 0.08792 0.04948 -0.09862 -0.27498 0.09892 21 1PY 0.10589 0.18242 0.29571 -0.01331 -0.01100 22 1PZ -0.07739 0.28172 0.03363 -0.16238 -0.08609 23 8 H 1S 0.03808 0.11991 0.21493 0.05019 -0.01110 24 9 H 1S -0.09276 0.17912 0.00453 -0.06011 -0.06764 25 10 C 1S 0.15172 -0.04518 -0.01685 -0.08190 0.01538 26 1PX 0.00010 0.02316 0.17825 0.19611 -0.16743 27 1PY 0.17177 0.10345 0.23978 -0.12308 -0.14543 28 1PZ -0.16799 0.27154 0.03372 -0.06381 -0.09682 29 11 H 1S 0.11545 0.10873 0.18627 -0.05797 -0.15549 30 12 H 1S 0.18112 -0.18695 0.00354 0.02424 0.04364 31 13 C 1S -0.18040 0.03541 0.01946 0.08580 0.02549 32 1PX -0.05532 0.09892 0.28238 0.29156 -0.24079 33 1PY -0.07812 0.01855 -0.09500 0.17196 -0.02558 34 1PZ -0.23788 0.23465 0.03039 0.02112 -0.06302 35 14 H 1S -0.15731 0.12249 0.18750 0.24293 -0.16348 36 15 H 1S -0.17588 0.11504 -0.04330 -0.07894 0.05220 37 16 C 1S 0.27818 -0.04881 0.05257 -0.09283 -0.03897 38 1PX 0.15994 -0.11849 0.18802 -0.13057 0.01765 39 1PY -0.09512 -0.08919 -0.21019 -0.01753 0.14218 40 1PZ -0.11439 -0.01983 -0.05138 -0.17072 0.10468 41 17 H 1S 0.06573 0.06513 -0.03354 0.13698 -0.05633 42 18 H 1S 0.26036 -0.04012 0.22157 -0.08076 -0.09827 43 19 C 1S -0.03278 -0.01581 0.02033 0.00353 -0.05703 44 1PX 0.07752 -0.02859 -0.02085 -0.02382 -0.08959 45 1PY 0.09715 0.16461 -0.18432 -0.03603 -0.07281 46 1PZ -0.04239 0.10802 0.10387 -0.17846 0.08060 47 20 H 1S -0.08633 -0.08946 0.14597 -0.00168 0.04238 48 21 H 1S 0.00911 0.09571 0.00689 -0.10919 -0.01683 49 22 C 1S -0.08356 0.01919 -0.00071 -0.03882 0.01718 50 1PX 0.08503 0.08126 -0.19429 0.13472 -0.16055 51 1PY 0.11859 0.07895 -0.06557 0.00574 -0.04809 52 1PZ 0.01312 0.12072 0.08641 -0.09374 0.29671 53 23 H 1S -0.08127 -0.09793 -0.00940 0.02560 -0.14046 54 24 H 1S -0.09128 -0.00077 0.14581 -0.13013 0.22124 55 25 C 1S 0.10945 -0.00518 -0.00162 0.06074 -0.02663 56 1PX 0.00225 0.12185 -0.16716 0.07053 0.03247 57 1PY -0.03895 -0.12878 0.13730 -0.00595 0.06540 58 1PZ 0.10631 0.13561 0.05528 0.06131 0.36345 59 26 H 1S 0.10196 0.06823 0.04298 0.07258 0.23873 60 27 H 1S 0.01905 -0.13481 0.12826 -0.02648 -0.08060 61 28 C 1S -0.18561 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1S 0.27138 0.02777 -0.03187 -0.10134 -0.25336 30 12 H 1S -0.10675 0.00277 0.01048 0.06124 0.20705 31 13 C 1S -0.05163 0.00843 -0.01847 -0.01940 -0.00970 32 1PX -0.31224 -0.12240 0.16757 -0.09047 -0.19717 33 1PY -0.13592 -0.08423 0.15689 -0.01360 -0.02022 34 1PZ 0.05534 0.04988 -0.09968 -0.05602 -0.12508 35 14 H 1S 0.32004 0.10226 -0.13009 0.10008 0.19796 36 15 H 1S -0.18586 -0.12608 0.21036 0.02452 0.02377 37 16 C 1S -0.02228 0.00794 -0.02800 0.04358 0.01162 38 1PX -0.01867 0.01475 -0.00253 -0.04306 -0.01128 39 1PY -0.07287 -0.06187 0.07715 -0.03347 -0.11456 40 1PZ -0.09678 -0.03362 0.08338 -0.07579 -0.08787 41 17 H 1S -0.06743 -0.00282 0.05638 -0.09589 -0.06179 42 18 H 1S -0.02656 -0.06291 0.08550 -0.03375 -0.08836 43 19 C 1S -0.06088 0.11414 0.04245 0.08472 0.01731 44 1PX 0.03077 0.02961 0.01882 0.11815 -0.04201 45 1PY -0.14143 -0.06848 -0.12384 0.39408 -0.24464 46 1PZ 0.04620 -0.09946 -0.05986 0.08883 -0.01577 47 20 H 1S -0.09365 -0.12573 -0.13218 0.30462 -0.24231 48 21 H 1S 0.07322 0.01537 0.07272 -0.37389 0.13423 49 22 C 1S 0.11340 0.00933 0.04533 -0.10182 0.03177 50 1PX 0.13390 -0.25418 -0.08457 -0.06420 0.10583 51 1PY -0.03012 0.01433 0.00998 -0.06375 0.03218 52 1PZ -0.09340 0.46936 0.21316 -0.01326 -0.07229 53 23 H 1S -0.14955 0.38099 0.14941 0.01425 -0.07197 54 24 H 1S 0.07066 -0.45381 -0.20789 0.02251 0.10231 55 25 C 1S -0.04189 0.13501 0.05370 0.02226 0.01974 56 1PX -0.26262 -0.03758 -0.07778 -0.10059 -0.09305 57 1PY 0.06406 0.03705 0.05011 -0.08611 0.08435 58 1PZ -0.18479 -0.12987 -0.11677 -0.10771 -0.02032 59 26 H 1S 0.24455 0.01739 0.06674 0.14079 -0.00737 60 27 H 1S -0.25484 -0.16950 -0.14505 -0.08948 -0.12286 61 28 C 1S 0.19197 0.00319 0.03801 0.10442 -0.12473 62 1PX 0.09361 0.05569 0.09083 0.06746 0.04396 63 1PY 0.01934 0.02970 0.00698 0.08855 -0.12847 64 1PZ 0.05943 -0.10064 -0.00749 0.01597 0.19313 65 29 H 1S -0.16109 -0.00013 -0.05414 -0.13013 0.08346 66 30 H 1S -0.05713 -0.08251 -0.00633 -0.05372 0.28309 56 57 58 59 60 V V V V V Eigenvalues -- 0.22706 0.23031 0.23723 0.23816 0.24043 1 1 C 1S -0.21783 -0.15325 0.03622 -0.00547 0.00529 2 1PX -0.02004 0.17062 0.05248 0.03020 0.08477 3 1PY 0.01809 0.18406 0.02767 -0.00233 0.09634 4 1PZ 0.14285 0.23172 -0.01737 0.00352 0.08220 5 2 C 1S 0.05514 -0.04506 -0.04246 -0.11645 0.01961 6 1PX -0.13223 0.02207 0.03465 -0.05168 0.07150 7 1PY 0.02607 -0.07138 -0.03470 0.06285 -0.09250 8 1PZ -0.04159 -0.05360 0.00313 0.07993 -0.08512 9 3 C 1S -0.05337 0.12582 0.13378 0.05915 0.19905 10 1PX 0.20337 -0.11933 -0.11606 0.00674 -0.14150 11 1PY 0.07347 -0.01350 0.00658 0.03666 0.02340 12 1PZ 0.06805 0.00748 0.02237 0.07031 0.06971 13 4 C 1S 0.12259 -0.12043 -0.09489 -0.01366 -0.12012 14 1PX 0.12747 -0.11704 -0.15875 -0.04794 -0.23034 15 1PY -0.09030 -0.01170 0.02215 0.00486 0.07550 16 1PZ -0.03358 -0.00645 -0.00342 -0.04494 -0.08615 17 5 H 1S 0.24854 0.38767 -0.00687 0.00957 0.10617 18 6 H 1S -0.00195 -0.01020 0.01406 0.21502 -0.11847 19 7 C 1S -0.02537 -0.04079 -0.14552 -0.30491 -0.23319 20 1PX 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59 26 H 1S 0.02711 -0.08238 -0.47033 0.10507 0.21409 60 27 H 1S -0.12016 0.14852 -0.42218 0.05608 0.06849 61 28 C 1S -0.08009 0.23010 -0.11692 -0.08271 -0.26635 62 1PX 0.05243 -0.06135 0.08489 0.01206 0.03760 63 1PY -0.05160 0.08605 -0.00129 -0.00704 -0.01630 64 1PZ 0.15474 -0.21533 -0.04193 0.09185 0.22649 65 29 H 1S 0.02231 -0.09532 0.05704 0.00930 0.05850 66 30 H 1S 0.20842 -0.36642 0.07496 0.12892 0.35604 61 62 63 64 65 V V V V V Eigenvalues -- 0.24172 0.24640 0.24746 0.24782 0.25290 1 1 C 1S -0.06027 0.01969 0.08053 -0.04446 0.00760 2 1PX -0.00628 0.03343 0.10738 -0.05537 -0.00261 3 1PY 0.04631 0.03625 0.07389 -0.05617 -0.01593 4 1PZ 0.06237 0.08910 -0.06191 -0.00818 -0.01620 5 2 C 1S 0.02666 -0.07531 -0.16697 0.01322 -0.01683 6 1PX -0.01809 0.01156 0.02798 -0.06855 0.00124 7 1PY -0.01820 -0.02507 -0.04508 0.06612 0.01869 8 1PZ -0.02665 0.01583 0.09133 0.01563 0.03343 9 3 C 1S 0.02613 0.05676 0.11342 -0.10687 -0.03277 10 1PX -0.02914 -0.13581 -0.22872 0.15685 0.05427 11 1PY 0.00265 -0.08153 -0.14815 0.05519 -0.01735 12 1PZ -0.00405 -0.04611 -0.07673 0.00629 -0.02769 13 4 C 1S -0.02212 -0.08635 -0.13270 0.09934 0.03361 14 1PX -0.04024 -0.10322 -0.20618 0.15081 0.04316 15 1PY -0.00149 0.03974 0.11740 -0.06522 -0.00107 16 1PZ -0.00502 -0.02249 -0.00179 0.02302 0.01506 17 5 H 1S 0.11871 0.04572 -0.02320 -0.01549 -0.02083 18 6 H 1S -0.02791 0.06263 0.13900 0.04028 0.06126 19 7 C 1S 0.01877 0.22734 0.30649 -0.18439 0.03345 20 1PX -0.00372 -0.03631 -0.05112 -0.04784 -0.14371 21 1PY -0.00495 0.04619 0.06222 -0.09305 0.06732 22 1PZ 0.02492 0.05982 0.05313 -0.00932 0.07387 23 8 H 1S -0.00526 -0.16578 -0.22669 0.17540 -0.06838 24 9 H 1S -0.03017 -0.18086 -0.21333 0.11271 -0.09368 25 10 C 1S 0.03534 -0.00314 0.02330 0.29778 0.48865 26 1PX 0.01317 0.06945 0.11794 0.06135 0.09520 27 1PY 0.01816 0.00115 0.02992 0.22832 -0.14072 28 1PZ -0.04250 -0.02412 -0.02860 -0.10206 -0.14224 29 11 H 1S -0.02039 -0.01179 -0.05987 -0.29693 -0.18918 30 12 H 1S -0.05732 -0.02192 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0.01801 7 1PY -0.17114 8 1PZ -0.16059 9 3 C 1S 0.04428 10 1PX -0.04353 11 1PY 0.01151 12 1PZ 0.04734 13 4 C 1S -0.02846 14 1PX -0.03392 15 1PY -0.00996 16 1PZ -0.02128 17 5 H 1S 0.06075 18 6 H 1S -0.45083 19 7 C 1S -0.01543 20 1PX 0.02383 21 1PY 0.02026 22 1PZ -0.00388 23 8 H 1S -0.00241 24 9 H 1S 0.01277 25 10 C 1S 0.01333 26 1PX 0.02017 27 1PY -0.02683 28 1PZ 0.01056 29 11 H 1S -0.00658 30 12 H 1S -0.01206 31 13 C 1S -0.11404 32 1PX -0.08014 33 1PY -0.02411 34 1PZ -0.09870 35 14 H 1S 0.13557 36 15 H 1S 0.07154 37 16 C 1S -0.37112 38 1PX 0.07405 39 1PY 0.02960 40 1PZ 0.29584 41 17 H 1S 0.59664 42 18 H 1S 0.22908 43 19 C 1S -0.02803 44 1PX -0.00160 45 1PY -0.00910 46 1PZ -0.00512 47 20 H 1S 0.01006 48 21 H 1S 0.02441 49 22 C 1S 0.01384 50 1PX 0.00088 51 1PY -0.00596 52 1PZ 0.00194 53 23 H 1S -0.01168 54 24 H 1S -0.00901 55 25 C 1S 0.00207 56 1PX -0.00146 57 1PY 0.00495 58 1PZ -0.00396 59 26 H 1S -0.00020 60 27 H 1S -0.00397 61 28 C 1S -0.00759 62 1PX 0.00999 63 1PY 0.00144 64 1PZ 0.01106 65 29 H 1S -0.00159 66 30 H 1S 0.01359 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11585 2 1PX -0.02050 0.94969 3 1PY -0.04620 0.01191 1.00022 4 1PZ -0.02936 0.02804 0.02652 1.04014 5 2 C 1S 0.22026 0.46633 -0.13780 0.09727 1.18085 6 1PX -0.43292 -0.61169 0.14293 -0.09384 0.02782 7 1PY -0.07480 -0.10742 0.07228 -0.04020 -0.05382 8 1PZ 0.09795 0.16540 -0.08126 0.15955 0.05710 9 3 C 1S -0.02718 -0.01403 -0.02332 0.00776 0.18814 10 1PX 0.00023 -0.01692 0.00775 0.00513 0.07870 11 1PY 0.01570 0.00875 -0.01810 0.01793 -0.42200 12 1PZ 0.00194 -0.00293 0.01643 -0.03208 0.04774 13 4 C 1S 0.19379 -0.01237 0.46533 -0.05844 -0.02484 14 1PX -0.10747 0.05908 -0.21719 0.02269 0.00227 15 1PY -0.38366 -0.01691 -0.69835 0.10015 -0.00190 16 1PZ -0.03212 -0.07737 -0.00249 0.12124 0.02045 17 5 H 1S 0.53819 -0.30680 -0.38206 -0.65705 -0.01663 18 6 H 1S -0.01728 -0.01023 0.01569 -0.01943 0.51464 19 7 C 1S 0.02433 0.01365 0.03370 -0.00817 -0.00115 20 1PX -0.02408 -0.01581 -0.02897 0.00728 0.00909 21 1PY 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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 4.338001 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.825473 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.828944 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.296002 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.787802 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860420 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 4.252278 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.870370 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.860365 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.259805 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.865487 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872023 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 4.240347 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.868986 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.879139 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.268975 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.857445 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856092 Mulliken charges: 1 1 C -0.105912 2 C -0.185915 3 C -0.082041 4 C -0.040075 5 H 0.130486 6 H 0.130643 7 C -0.238159 8 H 0.129941 9 H 0.145467 10 C -0.271402 11 H 0.128100 12 H 0.146819 13 C -0.338001 14 H 0.174527 15 H 0.171056 16 C -0.296002 17 H 0.212198 18 H 0.139580 19 C -0.252278 20 H 0.129630 21 H 0.139635 22 C -0.259805 23 H 0.134513 24 H 0.127977 25 C -0.240347 26 H 0.131014 27 H 0.120861 28 C -0.268975 29 H 0.142555 30 H 0.143908 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024574 2 C -0.055272 3 C -0.082041 4 C -0.040075 7 C 0.037248 10 C 0.003517 13 C 0.007582 16 C 0.055777 19 C 0.016987 22 C 0.002686 25 C 0.011528 28 C 0.017488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4551 Y= 0.8586 Z= 0.1220 Tot= 0.9794 N-N= 4.120757339928D+02 E-N=-7.402347304876D+02 KE=-4.331206666769D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.120294 -1.186822 2 O -1.080768 -1.143196 3 O -1.026408 -1.081648 4 O -0.954773 -1.023216 5 O -0.932370 -0.999286 6 O -0.882438 -0.940138 7 O -0.812912 -0.864938 8 O -0.799158 -0.849639 9 O -0.742531 -0.799052 10 O -0.714311 -0.776696 11 O -0.675584 -0.733593 12 O -0.620243 -0.664596 13 O -0.602149 -0.631811 14 O -0.581269 -0.613865 15 O -0.556224 -0.592842 16 O -0.541127 -0.588344 17 O -0.528474 -0.568825 18 O -0.514787 -0.550990 19 O -0.510257 -0.554528 20 O -0.487805 -0.514330 21 O -0.481565 -0.525251 22 O -0.469457 -0.503756 23 O -0.450593 -0.493050 24 O -0.443691 -0.492348 25 O -0.431670 -0.476501 26 O -0.426472 -0.476174 27 O -0.415741 -0.478703 28 O -0.402119 -0.453889 29 O -0.387173 -0.432090 30 O -0.374796 -0.430470 31 O -0.362061 -0.418262 32 O -0.333327 -0.412441 33 O -0.297858 -0.384747 34 V 0.011367 -0.336155 35 V 0.050190 -0.310638 36 V 0.129067 -0.256149 37 V 0.141831 -0.248174 38 V 0.148135 -0.236957 39 V 0.150741 -0.217532 40 V 0.153886 -0.233488 41 V 0.161199 -0.233547 42 V 0.164393 -0.212770 43 V 0.173200 -0.234963 44 V 0.180902 -0.251958 45 V 0.183614 -0.225101 46 V 0.185227 -0.243238 47 V 0.193694 -0.236139 48 V 0.196291 -0.244727 49 V 0.207755 -0.265456 50 V 0.213813 -0.256974 51 V 0.215702 -0.250441 52 V 0.219369 -0.253475 53 V 0.221349 -0.251478 54 V 0.222777 -0.265614 55 V 0.225888 -0.244861 56 V 0.227057 -0.237975 57 V 0.230310 -0.257796 58 V 0.237231 -0.269027 59 V 0.238162 -0.261099 60 V 0.240433 -0.250855 61 V 0.241716 -0.267161 62 V 0.246400 -0.263774 63 V 0.247462 -0.241510 64 V 0.247818 -0.246443 65 V 0.252900 -0.257343 66 V 0.260057 -0.258754 Total kinetic energy from orbitals=-4.331206666769D+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 -0.044847647 0.004584465 0.035278492 2 6 0.021626146 0.028609679 0.010570116 3 6 -0.041021891 -0.033743984 0.034413760 4 6 0.010468214 0.005130403 -0.022714362 5 1 0.007797048 0.000660984 0.005713947 6 1 -0.054642483 -0.029342426 -0.022310299 7 6 -0.004748596 0.021120022 -0.006309329 8 1 -0.002197293 -0.001673640 -0.001518331 9 1 -0.000678999 0.000304840 0.000522739 10 6 -0.034494080 0.095721521 -0.047413286 11 1 0.004613517 -0.004984952 0.005185921 12 1 -0.000774443 0.018503814 -0.011963846 13 6 -0.024884277 -0.048570500 0.060985112 14 1 0.011066057 -0.041707710 -0.016879902 15 1 0.007200557 -0.000989036 0.035103732 16 6 0.051089421 -0.000379337 -0.001247912 17 1 0.085531635 0.036367208 -0.047937502 18 1 -0.013573350 -0.047497468 0.005078461 19 6 0.028647445 0.005532190 -0.011714929 20 1 -0.002257076 0.000280600 -0.005187208 21 1 0.004480973 -0.004670483 -0.002016930 22 6 0.005216081 -0.004048997 -0.008772637 23 1 -0.003622918 -0.000146020 -0.000482524 24 1 0.001777124 -0.003263254 0.004600918 25 6 -0.013573635 0.009522514 -0.002081421 26 1 0.000354308 -0.001900552 -0.001892601 27 1 0.001902366 0.003262336 -0.000256071 28 6 0.010691992 0.040188213 0.029656412 29 1 -0.009628480 -0.039442339 -0.012918320 30 1 -0.001517714 -0.007428091 -0.003492200 ------------------------------------------------------------------- Cartesian Forces: Max 0.095721521 RMS 0.025738758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.124163931 RMS 0.016684422 Search for a local minimum. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00382 0.00502 0.00689 0.00745 0.00923 Eigenvalues --- 0.01206 0.01303 0.01430 0.01730 0.02153 Eigenvalues --- 0.02370 0.02416 0.02545 0.02837 0.03168 Eigenvalues --- 0.03239 0.03937 0.04000 0.04108 0.04240 Eigenvalues --- 0.04728 0.04844 0.05362 0.05613 0.05767 Eigenvalues --- 0.05801 0.06110 0.06368 0.06490 0.06998 Eigenvalues --- 0.07243 0.07469 0.07669 0.07897 0.08494 Eigenvalues --- 0.08658 0.08729 0.08880 0.09134 0.09634 Eigenvalues --- 0.09908 0.10069 0.10677 0.11743 0.12265 Eigenvalues --- 0.12552 0.12866 0.14691 0.15633 0.15648 Eigenvalues --- 0.17449 0.18544 0.20833 0.21940 0.23057 Eigenvalues --- 0.23447 0.26146 0.27729 0.28062 0.28502 Eigenvalues --- 0.28528 0.29377 0.29662 0.31618 0.31910 Eigenvalues --- 0.32198 0.32223 0.32245 0.32317 0.32377 Eigenvalues --- 0.32446 0.32581 0.32627 0.33043 0.33949 Eigenvalues --- 0.34125 0.34289 0.34501 0.34591 0.35559 Eigenvalues --- 0.35858 0.37556 0.42147 0.47732 RFO step: Lambda=-1.75044683D-01 EMin= 3.82178636D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.04643239 RMS(Int)= 0.00169431 Iteration 2 RMS(Cart)= 0.00204540 RMS(Int)= 0.00044350 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.00044348 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85349 0.01547 0.00000 0.01401 0.01381 2.86730 R2 2.92456 -0.00930 0.00000 -0.00969 -0.00942 2.91514 R3 2.11549 -0.00803 0.00000 -0.00796 -0.00796 2.10753 R4 3.03061 -0.03261 0.00000 -0.04166 -0.04178 2.98883 R5 2.99299 -0.00231 0.00000 -0.00829 -0.00907 2.98392 R6 2.07120 0.01331 0.00000 0.01256 0.01256 2.08376 R7 3.70104 0.07893 0.00000 0.13175 0.13155 3.83260 R8 2.57265 -0.01082 0.00000 -0.00669 -0.00648 2.56617 R9 2.77887 0.00292 0.00000 0.00566 0.00535 2.78422 R10 2.76664 0.00179 0.00000 0.00112 0.00108 2.76772 R11 2.10398 -0.00098 0.00000 -0.00096 -0.00096 2.10302 R12 2.11009 0.00058 0.00000 0.00057 0.00057 2.11067 R13 2.88131 0.00678 0.00000 0.01206 0.01232 2.89363 R14 2.08976 0.00037 0.00000 0.00035 0.00035 2.09011 R15 2.10437 0.01259 0.00000 0.01234 0.01234 2.11671 R16 2.66201 0.12416 0.00000 0.10199 0.10235 2.76436 R17 2.10267 -0.00303 0.00000 -0.00296 -0.00296 2.09971 R18 2.10484 0.02568 0.00000 0.02517 0.02517 2.13001 R19 2.86421 0.00330 0.00000 0.00062 0.00097 2.86517 R20 2.04305 -0.00835 0.00000 -0.00762 -0.00762 2.03542 R21 2.01716 0.01740 0.00000 0.01539 0.01539 2.03255 R22 2.06845 -0.00126 0.00000 -0.00119 -0.00119 2.06727 R23 2.10159 -0.00231 0.00000 -0.00226 -0.00226 2.09933 R24 2.89706 0.00337 0.00000 0.00412 0.00414 2.90120 R25 2.09711 0.00129 0.00000 0.00125 0.00125 2.09837 R26 2.07416 0.00162 0.00000 0.00154 0.00154 2.07569 R27 2.89989 0.00208 0.00000 0.00420 0.00436 2.90425 R28 2.10036 -0.00230 0.00000 -0.00224 -0.00224 2.09812 R29 2.09794 -0.00009 0.00000 -0.00009 -0.00009 2.09786 R30 2.90898 -0.00388 0.00000 -0.00135 -0.00121 2.90777 R31 2.30030 -0.04248 0.00000 -0.05053 -0.05053 2.24977 R32 2.06493 0.00216 0.00000 0.00203 0.00203 2.06696 A1 1.49001 0.00407 0.00000 0.00532 0.00507 1.49508 A2 1.99276 -0.00376 0.00000 -0.00759 -0.00751 1.98525 A3 2.26214 -0.00322 0.00000 -0.00379 -0.00378 2.25836 A4 2.02146 -0.00339 0.00000 -0.00450 -0.00465 2.01682 A5 1.81060 0.00017 0.00000 0.00312 0.00337 1.81398 A6 1.84931 0.00536 0.00000 0.00735 0.00733 1.85664 A7 1.55458 -0.01315 0.00000 -0.01277 -0.01244 1.54214 A8 1.92142 -0.02008 0.00000 -0.03826 -0.03784 1.88358 A9 2.05296 0.01624 0.00000 0.02909 0.02737 2.08034 A10 1.58701 0.02653 0.00000 0.02643 0.02589 1.61290 A11 1.22018 0.03480 0.00000 0.07697 0.07678 1.29696 A12 1.55599 0.01084 0.00000 0.01250 0.01257 1.56856 A13 2.18300 0.00765 0.00000 0.01453 0.01421 2.19721 A14 2.25150 -0.01589 0.00000 -0.02101 -0.02076 2.23074 A15 1.68079 -0.00195 0.00000 -0.00585 -0.00609 1.67469 A16 2.19128 0.00031 0.00000 -0.00159 -0.00171 2.18956 A17 2.41112 0.00164 0.00000 0.00745 0.00780 2.41892 A18 1.94882 -0.00364 0.00000 -0.00575 -0.00575 1.94307 A19 1.86125 -0.00645 0.00000 -0.00970 -0.00960 1.85165 A20 2.00974 0.01231 0.00000 0.01886 0.01843 2.02816 A21 1.83318 0.00154 0.00000 0.00093 0.00089 1.83407 A22 1.89920 0.00164 0.00000 0.00827 0.00854 1.90774 A23 1.90258 -0.00668 0.00000 -0.01511 -0.01515 1.88743 A24 1.88876 0.00740 0.00000 0.00596 0.00577 1.89454 A25 1.89423 0.00333 0.00000 0.00431 0.00487 1.89910 A26 1.95429 -0.01761 0.00000 -0.01832 -0.01916 1.93513 A27 1.83168 -0.00572 0.00000 -0.00744 -0.00749 1.82419 A28 2.11866 -0.00124 0.00000 -0.01045 -0.01020 2.10846 A29 1.75703 0.01599 0.00000 0.03025 0.03045 1.78748 A30 1.71408 0.04051 0.00000 0.06199 0.06181 1.77589 A31 1.88979 -0.00550 0.00000 -0.00427 -0.00501 1.88479 A32 1.93012 0.00245 0.00000 0.00318 0.00313 1.93325 A33 1.82754 -0.01012 0.00000 -0.01714 -0.01689 1.81065 A34 2.51258 -0.05304 0.00000 -0.08383 -0.08380 2.42878 A35 1.51489 0.02597 0.00000 0.04375 0.04417 1.55906 A36 2.15568 -0.03750 0.00000 -0.05206 -0.05189 2.10379 A37 0.91321 0.05497 0.00000 0.10130 0.10320 1.01641 A38 2.46841 -0.01248 0.00000 -0.01768 -0.01771 2.45070 A39 2.32266 -0.03713 0.00000 -0.06758 -0.06817 2.25449 A40 1.64315 0.04883 0.00000 0.06649 0.06596 1.70911 A41 1.90768 -0.04203 0.00000 -0.06488 -0.06393 1.84375 A42 1.95929 -0.00306 0.00000 -0.00329 -0.00322 1.95607 A43 1.92269 -0.00114 0.00000 -0.00260 -0.00263 1.92006 A44 1.83650 0.00288 0.00000 0.00106 0.00090 1.83740 A45 1.84500 0.00093 0.00000 0.00125 0.00124 1.84625 A46 2.02927 -0.00441 0.00000 -0.00705 -0.00698 2.02230 A47 1.86911 0.00516 0.00000 0.01129 0.01130 1.88041 A48 1.88421 -0.00102 0.00000 0.00011 0.00012 1.88433 A49 2.00202 -0.00222 0.00000 -0.00616 -0.00622 1.99580 A50 1.91500 0.00222 0.00000 0.00426 0.00434 1.91934 A51 1.84325 0.00042 0.00000 0.00041 0.00041 1.84367 A52 1.90072 0.00096 0.00000 -0.00013 -0.00021 1.90051 A53 1.91506 -0.00031 0.00000 0.00151 0.00154 1.91659 A54 1.92114 0.00220 0.00000 0.00076 0.00070 1.92185 A55 1.86088 0.00568 0.00000 0.00959 0.00958 1.87046 A56 2.00779 -0.00961 0.00000 -0.01163 -0.01159 1.99621 A57 1.84246 -0.00138 0.00000 -0.00076 -0.00077 1.84169 A58 1.90414 -0.00001 0.00000 -0.00113 -0.00115 1.90299 A59 1.92001 0.00390 0.00000 0.00428 0.00427 1.92428 A60 1.86857 0.00215 0.00000 0.00335 0.00336 1.87193 A61 1.93270 -0.00226 0.00000 -0.00362 -0.00364 1.92905 A62 2.03018 -0.00292 0.00000 -0.00574 -0.00573 2.02446 A63 1.86012 -0.00053 0.00000 0.00089 0.00096 1.86108 A64 2.00497 0.00058 0.00000 -0.00023 -0.00029 2.00468 A65 1.75853 0.00288 0.00000 0.00556 0.00555 1.76408 A66 3.14159 0.01338 0.00000 0.01366 0.01345 3.15505 A67 3.14159 -0.02435 0.00000 -0.05199 -0.05273 3.08886 D1 0.03878 0.00195 0.00000 0.00834 0.00840 0.04719 D2 -2.04166 -0.00648 0.00000 -0.01076 -0.00970 -2.05136 D3 2.06814 -0.00041 0.00000 0.00483 0.00461 2.07275 D4 -0.01231 -0.00884 0.00000 -0.01427 -0.01349 -0.02579 D5 -1.77676 -0.00126 0.00000 0.00031 0.00029 -1.77647 D6 2.42598 -0.00969 0.00000 -0.01879 -0.01781 2.40817 D7 -0.04539 -0.00242 0.00000 -0.00972 -0.00976 -0.05515 D8 3.09367 -0.00127 0.00000 -0.00342 -0.00337 3.09030 D9 -2.04665 0.00023 0.00000 -0.00327 -0.00324 -2.04989 D10 1.09242 0.00137 0.00000 0.00304 0.00314 1.09556 D11 2.21822 -0.00472 0.00000 -0.01201 -0.01203 2.20618 D12 -0.92590 -0.00357 0.00000 -0.00570 -0.00565 -0.93155 D13 0.69753 0.00919 0.00000 0.01937 0.01825 0.71578 D14 -1.42438 0.01775 0.00000 0.03894 0.03803 -1.38635 D15 -2.69201 -0.01720 0.00000 -0.04155 -0.04083 -2.73284 D16 2.72688 0.01167 0.00000 0.02283 0.02204 2.74892 D17 0.60498 0.02023 0.00000 0.04241 0.04181 0.64679 D18 -0.66265 -0.01472 0.00000 -0.03808 -0.03704 -0.69969 D19 -1.11801 0.00110 0.00000 0.00771 0.00691 -1.11110 D20 3.04327 0.00967 0.00000 0.02728 0.02669 3.06995 D21 1.77564 -0.02529 0.00000 -0.05321 -0.05217 1.72347 D22 -1.35158 0.00131 0.00000 0.00289 0.00278 -1.34880 D23 0.69943 -0.00020 0.00000 0.00070 0.00061 0.70004 D24 2.70853 0.00681 0.00000 0.01319 0.01302 2.72155 D25 -3.01704 -0.00323 0.00000 -0.00566 -0.00563 -3.02267 D26 -0.96603 -0.00473 0.00000 -0.00786 -0.00780 -0.97383 D27 1.04308 0.00227 0.00000 0.00463 0.00461 1.04769 D28 1.12932 -0.00197 0.00000 -0.00552 -0.00548 1.12384 D29 -3.10285 -0.00347 0.00000 -0.00772 -0.00765 -3.11051 D30 -1.09375 0.00353 0.00000 0.00477 0.00476 -1.08899 D31 -0.04395 -0.00226 0.00000 -0.00944 -0.00950 -0.05346 D32 2.38814 -0.00785 0.00000 -0.01525 -0.01493 2.37321 D33 1.91582 -0.02942 0.00000 -0.05467 -0.05516 1.86066 D34 -1.93527 -0.03501 0.00000 -0.06048 -0.06059 -1.99586 D35 3.09764 0.02209 0.00000 0.04256 0.04323 3.14087 D36 -0.75345 0.01649 0.00000 0.03675 0.03780 -0.71565 D37 0.65874 -0.00215 0.00000 -0.00643 -0.00660 0.65214 D38 -1.46316 0.01073 0.00000 0.02471 0.02400 -1.43916 D39 -2.73079 -0.00553 0.00000 -0.02409 -0.02519 -2.75599 D40 2.73919 -0.00194 0.00000 -0.00013 0.00189 2.74108 D41 0.61729 0.01094 0.00000 0.03102 0.03250 0.64978 D42 -0.65034 -0.00532 0.00000 -0.01778 -0.01670 -0.66705 D43 0.04314 0.00257 0.00000 0.00958 0.00970 0.05284 D44 -3.09537 0.00118 0.00000 0.00192 0.00187 -3.09351 D45 -2.34243 -0.00849 0.00000 -0.00970 -0.00908 -2.35150 D46 0.80225 -0.00988 0.00000 -0.01736 -0.01691 0.78533 D47 -3.02217 -0.00399 0.00000 -0.01289 -0.01294 -3.03511 D48 -1.02893 -0.00768 0.00000 -0.02022 -0.02014 -1.04907 D49 1.08393 -0.01310 0.00000 -0.03460 -0.03493 1.04900 D50 -0.87453 0.00553 0.00000 0.00257 0.00227 -0.87226 D51 1.11871 0.00184 0.00000 -0.00476 -0.00493 1.11378 D52 -3.05162 -0.00358 0.00000 -0.01914 -0.01972 -3.07134 D53 0.73917 0.00262 0.00000 0.00069 0.00047 0.73964 D54 2.76033 0.00203 0.00000 0.00176 0.00161 2.76194 D55 -1.52970 0.00226 0.00000 0.00266 0.00252 -1.52718 D56 -2.40619 0.00432 0.00000 0.01005 0.01004 -2.39614 D57 -0.38503 0.00373 0.00000 0.01112 0.01118 -0.37385 D58 1.60813 0.00396 0.00000 0.01202 0.01209 1.62022 D59 2.85765 0.00942 0.00000 0.01933 0.01975 2.87740 D60 0.87890 0.01068 0.00000 0.02284 0.02311 0.90201 D61 -1.04501 -0.00130 0.00000 -0.00631 -0.00599 -1.05101 D62 0.65488 0.00353 0.00000 0.00574 0.00576 0.66065 D63 -1.32386 0.00479 0.00000 0.00925 0.00912 -1.31474 D64 3.03541 -0.00719 0.00000 -0.01990 -0.01998 3.01543 D65 -1.33532 0.00436 0.00000 0.00822 0.00825 -1.32707 D66 2.96912 0.00562 0.00000 0.01173 0.01161 2.98072 D67 1.04520 -0.00636 0.00000 -0.01742 -0.01749 1.02771 D68 -2.60387 -0.00258 0.00000 0.00119 0.00119 -2.60268 D69 -0.70962 0.00107 0.00000 0.00606 0.00629 -0.70333 D70 0.92242 0.02898 0.00000 0.05472 0.05522 0.97763 D71 -0.33713 -0.01223 0.00000 -0.02106 -0.02118 -0.35831 D72 1.55712 -0.00858 0.00000 -0.01619 -0.01608 1.54104 D73 -3.09403 0.01932 0.00000 0.03247 0.03284 -3.06118 D74 1.66981 -0.00794 0.00000 -0.01263 -0.01270 1.65711 D75 -2.71913 -0.00430 0.00000 -0.00777 -0.00760 -2.72672 D76 -1.08709 0.02361 0.00000 0.04090 0.04133 -1.04576 D77 -0.83703 -0.01264 0.00000 -0.03078 -0.03063 -0.86765 D78 0.33918 0.02493 0.00000 0.05129 0.05118 0.39035 D79 2.45858 -0.00759 0.00000 -0.01577 -0.01436 2.44422 D80 2.98782 -0.01330 0.00000 -0.02423 -0.02466 2.96316 D81 -2.11916 0.02426 0.00000 0.05785 0.05714 -2.06202 D82 0.00024 -0.00825 0.00000 -0.00921 -0.00840 -0.00815 D83 1.05371 -0.00858 0.00000 -0.01864 -0.01862 1.03509 D84 2.22992 0.02899 0.00000 0.06344 0.06319 2.29310 D85 -1.93386 -0.00352 0.00000 -0.00363 -0.00236 -1.93622 D86 0.87702 -0.00253 0.00000 -0.00254 -0.00246 0.87456 D87 2.92638 -0.00405 0.00000 -0.00567 -0.00560 2.92078 D88 -1.19211 -0.00435 0.00000 -0.00484 -0.00474 -1.19685 D89 -1.30283 0.00216 0.00000 0.00568 0.00569 -1.29714 D90 0.74653 0.00064 0.00000 0.00255 0.00255 0.74908 D91 2.91122 0.00035 0.00000 0.00337 0.00341 2.91463 D92 2.92289 -0.00005 0.00000 0.00025 0.00025 2.92314 D93 -1.31094 -0.00156 0.00000 -0.00288 -0.00288 -1.31382 D94 0.85376 -0.00186 0.00000 -0.00206 -0.00203 0.85173 D95 -1.10690 0.00055 0.00000 0.00151 0.00153 -1.10537 D96 -3.09711 -0.00193 0.00000 -0.00308 -0.00307 -3.10018 D97 1.05249 -0.00491 0.00000 -0.00813 -0.00805 1.04445 D98 3.11739 -0.00006 0.00000 -0.00101 -0.00101 3.11638 D99 1.12718 -0.00255 0.00000 -0.00560 -0.00561 1.12157 D100 -1.00640 -0.00552 0.00000 -0.01065 -0.01059 -1.01699 D101 1.10769 -0.00093 0.00000 -0.00224 -0.00223 1.10546 D102 -0.88252 -0.00341 0.00000 -0.00683 -0.00683 -0.88935 D103 -3.01611 -0.00639 0.00000 -0.01188 -0.01180 -3.02791 D104 -0.72851 0.00215 0.00000 0.00578 0.00575 -0.72276 D105 -2.79742 0.00396 0.00000 0.00784 0.00779 -2.78963 D106 1.55455 0.00052 0.00000 0.00070 0.00064 1.55519 D107 1.43985 -0.00202 0.00000 -0.00269 -0.00265 1.43720 D108 -0.62905 -0.00021 0.00000 -0.00063 -0.00061 -0.62967 D109 -2.56027 -0.00366 0.00000 -0.00777 -0.00776 -2.56803 D110 -2.82993 -0.00152 0.00000 -0.00187 -0.00185 -2.83179 D111 1.38435 0.00029 0.00000 0.00019 0.00019 1.38453 D112 -0.54687 -0.00316 0.00000 -0.00695 -0.00696 -0.55384 Item Value Threshold Converged? Maximum Force 0.124164 0.000450 NO RMS Force 0.016684 0.000300 NO Maximum Displacement 0.346444 0.001800 NO RMS Displacement 0.046788 0.001200 NO Predicted change in Energy=-7.662529D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948885 -1.093726 -0.438158 2 6 0 0.566859 -1.162252 -0.431456 3 6 0 0.593052 0.416353 -0.456525 4 6 0 -0.762549 0.434575 -0.534399 5 1 0 -1.416424 -1.578312 -1.327193 6 1 0 0.885270 -1.719774 -1.327940 7 6 0 1.462435 1.278900 0.362585 8 1 0 1.205405 2.353735 0.231651 9 1 0 1.213564 1.048061 1.426671 10 6 0 2.970596 1.092479 0.174415 11 1 0 3.490867 1.959991 0.621698 12 1 0 3.208689 1.155076 -0.918312 13 6 0 3.372226 -0.274501 0.505997 14 1 0 4.405874 -0.121335 0.883744 15 1 0 2.797222 -0.593959 1.421305 16 6 0 2.588264 -1.279341 -0.315290 17 1 0 2.081378 -1.141861 -1.255668 18 1 0 3.391767 -1.965438 -0.516596 19 6 0 -1.967353 -1.278652 0.757687 20 1 0 -2.104632 -2.331346 1.021725 21 1 0 -1.573075 -0.786660 1.672362 22 6 0 -3.234440 -0.524554 0.330112 23 1 0 -3.502241 -0.858270 -0.694545 24 1 0 -4.116898 -0.733939 0.949732 25 6 0 -2.962085 0.987787 0.305622 26 1 0 -2.717322 1.348244 1.326834 27 1 0 -3.915297 1.488082 0.034520 28 6 0 -1.842608 1.415875 -0.659360 29 1 0 -1.474810 2.489538 -0.299739 30 1 0 -2.173450 1.637466 -1.678090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517307 0.000000 3 C 2.158297 1.579021 0.000000 4 C 1.542623 2.080331 1.357958 0.000000 5 H 1.115257 2.215595 2.962219 2.260042 0.000000 6 H 2.132551 1.102678 2.325466 2.825992 2.306037 7 C 3.476350 2.718782 1.473348 2.543230 4.393954 8 H 4.120025 3.634504 2.145231 2.853569 4.976442 9 H 3.569457 2.959112 2.080989 2.850821 4.625844 10 C 4.529578 3.350946 2.551068 3.856375 5.351065 11 H 5.491802 4.405378 3.455824 4.664226 6.356042 12 H 4.751114 3.547718 2.756904 4.054287 5.387974 13 C 4.498284 3.088204 3.021181 4.322218 5.290716 14 H 5.600573 4.189427 4.077136 5.388206 6.396107 15 H 4.211970 2.954692 3.066813 4.189825 5.126208 16 C 3.544147 2.028123 2.622250 3.770075 4.141359 17 H 3.138971 1.724386 2.298211 3.330660 3.525652 18 H 4.428013 2.938105 3.675506 4.797783 4.891384 19 C 1.581620 2.801757 3.301973 2.460932 2.177164 20 H 2.235780 3.258125 4.124629 3.445725 2.560880 21 H 2.222205 3.024308 3.266727 2.649181 3.106216 22 C 2.477490 3.928933 4.019179 2.788826 2.676237 23 H 2.576974 4.088911 4.295665 3.033645 2.295503 24 H 3.477354 4.901909 5.048203 3.849640 3.631792 25 C 2.989796 4.197546 3.680544 2.418602 3.411747 26 H 3.493678 4.492217 3.873934 2.849582 4.159438 27 H 3.960904 5.227918 4.659930 3.372442 4.183467 28 C 2.673157 3.536129 2.640574 1.464614 3.097223 29 H 3.624299 4.185849 2.932360 2.187523 4.196007 30 H 3.239815 4.111181 3.261422 2.178445 3.322265 6 7 8 9 10 6 H 0.000000 7 C 3.490420 0.000000 8 H 4.373589 1.112870 0.000000 9 H 3.918745 1.116916 1.770007 0.000000 10 C 3.809779 1.531245 2.170241 2.158073 0.000000 11 H 4.912321 2.155357 2.351703 2.581803 1.106039 12 H 3.718983 2.169201 2.602373 3.080733 1.120115 13 C 3.411317 2.465952 3.417309 2.693813 1.462835 14 H 4.454347 3.300924 4.098073 3.442832 2.009108 15 H 3.532898 2.531827 3.555005 2.281278 2.104487 16 C 2.029687 2.876039 3.925645 3.215746 2.451839 17 H 1.330369 2.976896 3.898543 3.569845 2.797877 18 H 2.645970 3.875694 4.898501 4.195477 3.163184 19 C 3.561164 4.296583 4.851531 3.997420 5.508704 20 H 3.851553 5.117841 5.790557 4.753398 6.180489 21 H 3.989483 3.898253 4.433699 3.345434 5.140035 22 C 4.598880 5.031315 5.292114 4.843584 6.414165 23 H 4.515930 5.507542 5.773798 5.511122 6.816020 24 H 5.584026 5.960303 6.194859 5.640640 7.359993 25 C 4.980116 4.434452 4.386258 4.323937 5.935055 26 H 5.425793 4.290099 4.195024 3.943595 5.809122 27 H 5.932291 5.391789 5.197096 5.332628 6.898667 28 C 4.209586 3.462144 3.311173 3.718468 4.895580 29 H 4.934114 3.245262 2.735758 3.505097 4.683827 30 H 4.555154 4.184804 3.946748 4.632365 5.494543 11 12 13 14 15 11 H 0.000000 12 H 1.760438 0.000000 13 C 2.240629 2.024621 0.000000 14 H 2.288629 2.511948 1.111118 0.000000 15 H 2.764630 2.949956 1.127152 1.760712 0.000000 16 C 3.490833 2.583593 1.516183 2.466246 1.878610 17 H 3.890070 2.580806 2.349907 3.319916 2.824679 18 H 4.088341 3.151588 1.976195 2.527861 2.447427 19 C 6.348187 5.960153 5.439005 6.478681 4.859051 20 H 7.062946 6.644566 5.873036 6.876764 5.215971 21 H 5.855895 5.774704 5.106733 6.067323 4.381742 22 C 7.175496 6.774484 6.613735 7.670951 6.129965 23 H 7.653669 7.010008 7.002883 8.097676 6.650557 24 H 8.077311 7.792445 7.516313 8.545015 6.931597 25 C 6.533428 6.293207 6.461967 7.473366 6.075878 26 H 6.277982 6.340000 6.355286 7.286694 5.847331 27 H 7.444377 7.195135 7.512455 8.517823 7.163518 28 C 5.512090 5.064650 5.604455 6.617229 5.467781 29 H 5.078131 4.909031 5.637630 6.542151 5.542581 30 H 6.121890 5.456866 6.259423 7.276255 6.268421 16 17 18 19 20 16 C 0.000000 17 H 1.077100 0.000000 18 H 1.075579 1.715117 0.000000 19 C 4.680271 4.523775 5.551184 0.000000 20 H 4.991753 4.911626 5.719329 1.093950 0.000000 21 H 4.637914 4.696228 5.552541 1.110919 1.758390 22 C 5.906787 5.581549 6.833716 1.535250 2.240378 23 H 6.116812 5.618904 6.984614 2.154432 2.658730 24 H 6.845213 6.591571 7.748984 2.225788 2.570234 25 C 6.027585 5.692938 7.054716 2.516068 3.502095 26 H 6.144104 5.991449 7.190250 2.790513 3.742708 27 H 7.076532 6.673927 8.100847 3.460097 4.340635 28 C 5.197615 4.721786 6.233165 3.046976 4.115382 29 H 5.541955 5.171782 6.601319 3.944617 5.038240 30 H 5.747949 5.099673 6.730649 3.805158 4.800542 21 22 23 24 25 21 H 0.000000 22 C 2.151852 0.000000 23 H 3.054350 1.110408 0.000000 24 H 2.644996 1.098410 1.759804 0.000000 25 C 2.635524 1.536864 2.167955 2.170901 0.000000 26 H 2.446734 2.183630 3.093667 2.537027 1.110275 27 H 3.652805 2.145144 2.491489 2.411562 1.110138 28 C 3.218810 2.584863 2.815556 3.518987 1.538726 29 H 3.825220 3.546514 3.933722 4.351162 2.198569 30 H 4.178800 3.135746 2.993617 4.038069 2.231399 26 27 28 29 30 26 H 0.000000 27 H 1.767703 0.000000 28 C 2.171328 2.186944 0.000000 29 H 2.343528 2.659064 1.190527 0.000000 30 H 3.067412 2.447321 1.093787 1.764647 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 -0.930026 -1.120738 -0.418107 2 6 0 0.585942 -1.183829 -0.409048 3 6 0 0.606601 0.394500 -0.450982 4 6 0 -0.748969 0.407095 -0.530500 5 1 0 -1.394867 -1.616457 -1.302405 6 1 0 0.907311 -1.749781 -1.299171 7 6 0 1.472030 1.268829 0.359780 8 1 0 1.211360 2.341287 0.217074 9 1 0 1.222794 1.048510 1.426008 10 6 0 2.981047 1.085738 0.175233 11 1 0 3.497761 1.959820 0.613763 12 1 0 3.220130 1.137483 -0.917845 13 6 0 3.387122 -0.276187 0.521857 14 1 0 4.419804 -0.115335 0.899052 15 1 0 2.812232 -0.587865 1.439915 16 6 0 2.607618 -1.292522 -0.289468 17 1 0 2.101294 -1.166903 -1.231806 18 1 0 3.413756 -1.977889 -0.482557 19 6 0 -1.949162 -1.296458 0.778556 20 1 0 -2.083024 -2.346745 1.053699 21 1 0 -1.557635 -0.793317 1.688335 22 6 0 -3.218423 -0.551461 0.341576 23 1 0 -3.483908 -0.897066 -0.679737 24 1 0 -4.100824 -0.757324 0.962456 25 6 0 -2.951371 0.961484 0.301194 26 1 0 -2.709013 1.333710 1.318751 27 1 0 -3.906039 1.455477 0.023730 28 6 0 -1.832339 1.383178 -0.667114 29 1 0 -1.468726 2.461921 -0.318611 30 1 0 -2.162829 1.592686 -1.688512 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0701119 0.5723305 0.4946084 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.8632410060 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000489 -0.000294 -0.004088 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.276942674127 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 1.0064 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 -0.036713197 0.002197968 0.031369000 2 6 0.041963112 0.024813676 -0.010526977 3 6 -0.026425676 -0.035793302 0.032990864 4 6 0.007428237 0.004744434 -0.023166922 5 1 0.006758145 -0.000790104 0.003004387 6 1 -0.019326816 -0.004942975 -0.006028611 7 6 0.001821691 0.016463897 -0.006849135 8 1 -0.000887138 -0.001736078 -0.001770020 9 1 -0.000913092 0.000747148 0.000848120 10 6 -0.019894974 0.046243110 -0.039480410 11 1 0.003692000 -0.007900447 0.005273406 12 1 -0.001196976 0.012022829 -0.003594416 13 6 -0.039360865 -0.013692685 0.046848759 14 1 0.003765866 -0.032607034 -0.018001711 15 1 0.007945139 0.003923091 0.023247234 16 6 0.028835542 0.006662594 -0.010561829 17 1 0.044087342 0.021482905 -0.025786286 18 1 -0.016605776 -0.039471636 0.009249548 19 6 0.022882976 0.004411189 -0.008048435 20 1 -0.002937520 -0.000631903 -0.003906335 21 1 0.003173075 -0.003914907 -0.000955157 22 6 0.003444141 -0.002824780 -0.007121806 23 1 -0.003451476 0.000051285 0.000066530 24 1 0.002068304 -0.002805676 0.004116069 25 6 -0.013186356 0.006206773 -0.001671786 26 1 0.000214590 -0.001836516 -0.001269050 27 1 0.002072101 0.002409974 -0.000436379 28 6 0.009718716 0.033888085 0.025727282 29 1 -0.007082232 -0.029747425 -0.010040763 30 1 -0.001888882 -0.007573491 -0.003525171 ------------------------------------------------------------------- Cartesian Forces: Max 0.046848759 RMS 0.018143098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063696080 RMS 0.010029100 Search for a local minimum. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.50D-02 DEPred=-7.66D-02 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 5.0454D-01 1.1192D+00 Trust test= 8.48D-01 RLast= 3.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09108948 RMS(Int)= 0.00789825 Iteration 2 RMS(Cart)= 0.00986610 RMS(Int)= 0.00255062 Iteration 3 RMS(Cart)= 0.00010346 RMS(Int)= 0.00254878 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00254878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86730 0.01118 0.02762 0.00000 0.02684 2.89414 R2 2.91514 -0.00581 -0.01884 0.00000 -0.01774 2.89739 R3 2.10753 -0.00488 -0.01592 0.00000 -0.01592 2.09161 R4 2.98883 -0.02344 -0.08356 0.00000 -0.08426 2.90457 R5 2.98392 -0.01446 -0.01814 0.00000 -0.02140 2.96251 R6 2.08376 0.00182 0.02512 0.00000 0.02512 2.10888 R7 3.83260 0.01076 0.26311 0.00000 0.26229 4.09489 R8 2.56617 -0.00347 -0.01296 0.00000 -0.01205 2.55412 R9 2.78422 0.00044 0.01070 0.00000 0.00874 2.79297 R10 2.76772 0.00227 0.00216 0.00000 0.00198 2.76970 R11 2.10302 -0.00126 -0.00193 0.00000 -0.00193 2.10109 R12 2.11067 0.00086 0.00114 0.00000 0.00114 2.11181 R13 2.89363 0.00097 0.02465 0.00000 0.02570 2.91933 R14 2.09011 -0.00233 0.00071 0.00000 0.00071 2.09082 R15 2.11671 0.00392 0.02467 0.00000 0.02467 2.14138 R16 2.76436 0.06370 0.20470 0.00000 0.20571 2.97007 R17 2.09971 -0.00711 -0.00592 0.00000 -0.00592 2.09379 R18 2.13001 0.01371 0.05034 0.00000 0.05034 2.18035 R19 2.86517 -0.00565 0.00193 0.00000 0.00428 2.86945 R20 2.03542 0.00451 -0.01525 0.00000 -0.01525 2.02017 R21 2.03255 0.01104 0.03079 0.00000 0.03079 2.06334 R22 2.06727 0.00003 -0.00238 0.00000 -0.00238 2.06489 R23 2.09933 -0.00139 -0.00451 0.00000 -0.00451 2.09482 R24 2.90120 0.00288 0.00828 0.00000 0.00835 2.90955 R25 2.09837 0.00076 0.00251 0.00000 0.00251 2.10087 R26 2.07569 0.00120 0.00307 0.00000 0.00307 2.07877 R27 2.90425 0.00221 0.00872 0.00000 0.00955 2.91380 R28 2.09812 -0.00172 -0.00448 0.00000 -0.00448 2.09363 R29 2.09786 -0.00059 -0.00017 0.00000 -0.00017 2.09768 R30 2.90777 -0.00004 -0.00242 0.00000 -0.00162 2.90616 R31 2.24977 -0.03205 -0.10106 0.00000 -0.10106 2.14871 R32 2.06696 0.00232 0.00406 0.00000 0.00406 2.07101 A1 1.49508 0.00000 0.01014 0.00000 0.00891 1.50399 A2 1.98525 -0.00285 -0.01503 0.00000 -0.01451 1.97074 A3 2.25836 -0.00217 -0.00755 0.00000 -0.00773 2.25063 A4 2.01682 -0.00289 -0.00930 0.00000 -0.01040 2.00642 A5 1.81398 0.00199 0.00674 0.00000 0.00832 1.82229 A6 1.85664 0.00472 0.01466 0.00000 0.01460 1.87123 A7 1.54214 -0.00523 -0.02487 0.00000 -0.02347 1.51867 A8 1.88358 -0.00513 -0.07567 0.00000 -0.07293 1.81065 A9 2.08034 0.00603 0.05475 0.00000 0.04433 2.12466 A10 1.61290 0.02153 0.05178 0.00000 0.04792 1.66082 A11 1.29696 0.01102 0.15356 0.00000 0.15165 1.44861 A12 1.56856 0.00860 0.02515 0.00000 0.02545 1.59401 A13 2.19721 0.00325 0.02842 0.00000 0.02676 2.22397 A14 2.23074 -0.00933 -0.04151 0.00000 -0.04029 2.19046 A15 1.67469 -0.00365 -0.01219 0.00000 -0.01319 1.66150 A16 2.18956 -0.00133 -0.00343 0.00000 -0.00420 2.18536 A17 2.41892 0.00497 0.01560 0.00000 0.01722 2.43614 A18 1.94307 -0.00001 -0.01151 0.00000 -0.01135 1.93172 A19 1.85165 -0.00150 -0.01919 0.00000 -0.01876 1.83289 A20 2.02816 -0.00031 0.03685 0.00000 0.03423 2.06239 A21 1.83407 0.00002 0.00178 0.00000 0.00155 1.83562 A22 1.90774 0.00450 0.01708 0.00000 0.01814 1.92588 A23 1.88743 -0.00306 -0.03029 0.00000 -0.02996 1.85747 A24 1.89454 0.00721 0.01155 0.00000 0.01025 1.90479 A25 1.89910 0.00201 0.00973 0.00000 0.01339 1.91249 A26 1.93513 -0.01187 -0.03831 0.00000 -0.04348 1.89165 A27 1.82419 -0.00325 -0.01498 0.00000 -0.01539 1.80881 A28 2.10846 -0.00432 -0.02040 0.00000 -0.01882 2.08964 A29 1.78748 0.01170 0.06090 0.00000 0.06202 1.84950 A30 1.77589 0.03026 0.12362 0.00000 0.12213 1.89802 A31 1.88479 -0.00525 -0.01001 0.00000 -0.01473 1.87006 A32 1.93325 0.00254 0.00626 0.00000 0.00676 1.94001 A33 1.81065 -0.00709 -0.03377 0.00000 -0.03129 1.77936 A34 2.42878 -0.04150 -0.16760 0.00000 -0.16741 2.26137 A35 1.55906 0.02150 0.08833 0.00000 0.09097 1.65003 A36 2.10379 -0.02161 -0.10378 0.00000 -0.10360 2.00019 A37 1.01641 0.03096 0.20640 0.00000 0.21568 1.23209 A38 2.45070 -0.01979 -0.03543 0.00000 -0.03390 2.41679 A39 2.25449 -0.02247 -0.13633 0.00000 -0.13560 2.11889 A40 1.70911 0.04025 0.13192 0.00000 0.12751 1.83662 A41 1.84375 -0.02786 -0.12786 0.00000 -0.11970 1.72405 A42 1.95607 -0.00137 -0.00644 0.00000 -0.00596 1.95011 A43 1.92006 -0.00056 -0.00527 0.00000 -0.00552 1.91453 A44 1.83740 0.00110 0.00180 0.00000 0.00083 1.83823 A45 1.84625 0.00049 0.00248 0.00000 0.00242 1.84866 A46 2.02230 -0.00350 -0.01395 0.00000 -0.01361 2.00869 A47 1.88041 0.00409 0.02261 0.00000 0.02278 1.90319 A48 1.88433 -0.00048 0.00024 0.00000 0.00027 1.88461 A49 1.99580 -0.00228 -0.01244 0.00000 -0.01283 1.98297 A50 1.91934 0.00187 0.00868 0.00000 0.00919 1.92853 A51 1.84367 0.00033 0.00082 0.00000 0.00087 1.84454 A52 1.90051 0.00032 -0.00041 0.00000 -0.00091 1.89961 A53 1.91659 0.00025 0.00307 0.00000 0.00327 1.91986 A54 1.92185 0.00119 0.00141 0.00000 0.00115 1.92300 A55 1.87046 0.00421 0.01916 0.00000 0.01909 1.88955 A56 1.99621 -0.00654 -0.02318 0.00000 -0.02304 1.97317 A57 1.84169 -0.00083 -0.00153 0.00000 -0.00156 1.84014 A58 1.90299 -0.00029 -0.00230 0.00000 -0.00237 1.90062 A59 1.92428 0.00277 0.00854 0.00000 0.00851 1.93278 A60 1.87193 0.00173 0.00672 0.00000 0.00682 1.87875 A61 1.92905 -0.00179 -0.00728 0.00000 -0.00744 1.92162 A62 2.02446 -0.00270 -0.01145 0.00000 -0.01135 2.01310 A63 1.86108 0.00041 0.00192 0.00000 0.00232 1.86341 A64 2.00468 -0.00022 -0.00059 0.00000 -0.00100 2.00368 A65 1.76408 0.00265 0.01110 0.00000 0.01106 1.77514 A66 3.15505 0.01630 0.02690 0.00000 0.02444 3.17949 A67 3.08886 -0.01626 -0.10547 0.00000 -0.10912 2.97974 D1 0.04719 0.00250 0.01681 0.00000 0.01682 0.06401 D2 -2.05136 -0.00124 -0.01939 0.00000 -0.01339 -2.06475 D3 2.07275 -0.00105 0.00922 0.00000 0.00751 2.08026 D4 -0.02579 -0.00479 -0.02698 0.00000 -0.02270 -0.04850 D5 -1.77647 0.00020 0.00058 0.00000 -0.00020 -1.77667 D6 2.40817 -0.00354 -0.03562 0.00000 -0.03041 2.37776 D7 -0.05515 -0.00270 -0.01952 0.00000 -0.01932 -0.07447 D8 3.09030 -0.00077 -0.00674 0.00000 -0.00631 3.08399 D9 -2.04989 0.00086 -0.00649 0.00000 -0.00612 -2.05601 D10 1.09556 0.00279 0.00629 0.00000 0.00689 1.10245 D11 2.20618 -0.00473 -0.02407 0.00000 -0.02400 2.18219 D12 -0.93155 -0.00280 -0.01129 0.00000 -0.01099 -0.94254 D13 0.71578 0.00588 0.03650 0.00000 0.02964 0.74541 D14 -1.38635 0.01339 0.07605 0.00000 0.07185 -1.31450 D15 -2.73284 -0.01107 -0.08166 0.00000 -0.07698 -2.80981 D16 2.74892 0.00758 0.04407 0.00000 0.03906 2.78798 D17 0.64679 0.01509 0.08362 0.00000 0.08127 0.72806 D18 -0.69969 -0.00937 -0.07409 0.00000 -0.06756 -0.76725 D19 -1.11110 -0.00258 0.01383 0.00000 0.00891 -1.10219 D20 3.06995 0.00492 0.05337 0.00000 0.05112 3.12108 D21 1.72347 -0.01954 -0.10433 0.00000 -0.09770 1.62577 D22 -1.34880 -0.00093 0.00556 0.00000 0.00508 -1.34373 D23 0.70004 -0.00154 0.00122 0.00000 0.00089 0.70093 D24 2.72155 0.00356 0.02604 0.00000 0.02528 2.74683 D25 -3.02267 -0.00190 -0.01126 0.00000 -0.01121 -3.03387 D26 -0.97383 -0.00251 -0.01560 0.00000 -0.01539 -0.98922 D27 1.04769 0.00259 0.00922 0.00000 0.00900 1.05669 D28 1.12384 -0.00186 -0.01096 0.00000 -0.01067 1.11316 D29 -3.11051 -0.00247 -0.01530 0.00000 -0.01486 -3.12536 D30 -1.08899 0.00263 0.00952 0.00000 0.00953 -1.07946 D31 -0.05346 -0.00280 -0.01901 0.00000 -0.01903 -0.07249 D32 2.37321 -0.00451 -0.02987 0.00000 -0.02796 2.34524 D33 1.86066 -0.01077 -0.11032 0.00000 -0.11232 1.74834 D34 -1.99586 -0.01249 -0.12118 0.00000 -0.12125 -2.11711 D35 3.14087 0.01346 0.08646 0.00000 0.09009 -3.05223 D36 -0.71565 0.01175 0.07560 0.00000 0.08115 -0.63450 D37 0.65214 -0.00348 -0.01320 0.00000 -0.01467 0.63747 D38 -1.43916 0.00576 0.04801 0.00000 0.04320 -1.39596 D39 -2.75599 -0.00560 -0.05039 0.00000 -0.05649 -2.81248 D40 2.74108 -0.00486 0.00378 0.00000 0.01521 2.75629 D41 0.64978 0.00439 0.06500 0.00000 0.07308 0.72286 D42 -0.66705 -0.00698 -0.03340 0.00000 -0.02661 -0.69365 D43 0.05284 0.00305 0.01941 0.00000 0.01976 0.07261 D44 -3.09351 0.00064 0.00374 0.00000 0.00326 -3.09024 D45 -2.35150 -0.00387 -0.01815 0.00000 -0.01505 -2.36655 D46 0.78533 -0.00628 -0.03383 0.00000 -0.03155 0.75379 D47 -3.03511 -0.00546 -0.02588 0.00000 -0.02579 -3.06089 D48 -1.04907 -0.00628 -0.04027 0.00000 -0.03941 -1.08848 D49 1.04900 -0.01148 -0.06986 0.00000 -0.07089 0.97811 D50 -0.87226 0.00234 0.00454 0.00000 0.00312 -0.86914 D51 1.11378 0.00152 -0.00985 0.00000 -0.01050 1.10328 D52 -3.07134 -0.00368 -0.03944 0.00000 -0.04198 -3.11332 D53 0.73964 0.00059 0.00095 0.00000 -0.00020 0.73944 D54 2.76194 0.00111 0.00322 0.00000 0.00248 2.76442 D55 -1.52718 0.00153 0.00504 0.00000 0.00431 -1.52287 D56 -2.39614 0.00353 0.02009 0.00000 0.01990 -2.37624 D57 -0.37385 0.00404 0.02236 0.00000 0.02258 -0.35126 D58 1.62022 0.00447 0.02418 0.00000 0.02441 1.64463 D59 2.87740 0.00799 0.03950 0.00000 0.04192 2.91931 D60 0.90201 0.00707 0.04622 0.00000 0.04775 0.94976 D61 -1.05101 -0.00177 -0.01198 0.00000 -0.00997 -1.06098 D62 0.66065 0.00428 0.01153 0.00000 0.01175 0.67240 D63 -1.31474 0.00337 0.01824 0.00000 0.01759 -1.29716 D64 3.01543 -0.00547 -0.03996 0.00000 -0.04014 2.97529 D65 -1.32707 0.00357 0.01650 0.00000 0.01679 -1.31028 D66 2.98072 0.00265 0.02321 0.00000 0.02263 3.00335 D67 1.02771 -0.00619 -0.03499 0.00000 -0.03510 0.99261 D68 -2.60268 -0.00413 0.00239 0.00000 0.00242 -2.60026 D69 -0.70333 -0.00115 0.01259 0.00000 0.01394 -0.68939 D70 0.97763 0.02192 0.11043 0.00000 0.11351 1.09114 D71 -0.35831 -0.01007 -0.04236 0.00000 -0.04309 -0.40140 D72 1.54104 -0.00708 -0.03216 0.00000 -0.03157 1.50947 D73 -3.06118 0.01599 0.06568 0.00000 0.06800 -2.99318 D74 1.65711 -0.00756 -0.02539 0.00000 -0.02565 1.63146 D75 -2.72672 -0.00457 -0.01519 0.00000 -0.01413 -2.74086 D76 -1.04576 0.01850 0.08265 0.00000 0.08544 -0.96032 D77 -0.86765 -0.00807 -0.06126 0.00000 -0.06050 -0.92816 D78 0.39035 0.01097 0.10235 0.00000 0.10311 0.49346 D79 2.44422 -0.00165 -0.02873 0.00000 -0.02071 2.42351 D80 2.96316 -0.00706 -0.04932 0.00000 -0.05280 2.91036 D81 -2.06202 0.01198 0.11429 0.00000 0.11081 -1.95121 D82 -0.00815 -0.00064 -0.01679 0.00000 -0.01301 -0.02116 D83 1.03509 -0.00488 -0.03724 0.00000 -0.03719 0.99790 D84 2.29310 0.01416 0.12637 0.00000 0.12642 2.41952 D85 -1.93622 0.00153 -0.00471 0.00000 0.00260 -1.93362 D86 0.87456 -0.00158 -0.00493 0.00000 -0.00445 0.87011 D87 2.92078 -0.00285 -0.01120 0.00000 -0.01077 2.91001 D88 -1.19685 -0.00275 -0.00948 0.00000 -0.00879 -1.20564 D89 -1.29714 0.00166 0.01138 0.00000 0.01144 -1.28571 D90 0.74908 0.00039 0.00510 0.00000 0.00512 0.75419 D91 2.91463 0.00049 0.00682 0.00000 0.00710 2.92174 D92 2.92314 0.00026 0.00051 0.00000 0.00055 2.92369 D93 -1.31382 -0.00101 -0.00577 0.00000 -0.00577 -1.31960 D94 0.85173 -0.00091 -0.00405 0.00000 -0.00378 0.84795 D95 -1.10537 0.00037 0.00305 0.00000 0.00312 -1.10225 D96 -3.10018 -0.00154 -0.00614 0.00000 -0.00612 -3.10630 D97 1.04445 -0.00389 -0.01609 0.00000 -0.01562 1.02882 D98 3.11638 -0.00033 -0.00203 0.00000 -0.00206 3.11432 D99 1.12157 -0.00224 -0.01122 0.00000 -0.01129 1.11027 D100 -1.01699 -0.00459 -0.02117 0.00000 -0.02079 -1.03779 D101 1.10546 -0.00105 -0.00446 0.00000 -0.00439 1.10107 D102 -0.88935 -0.00295 -0.01366 0.00000 -0.01362 -0.90297 D103 -3.02791 -0.00531 -0.02361 0.00000 -0.02312 -3.05103 D104 -0.72276 0.00213 0.01150 0.00000 0.01124 -0.71152 D105 -2.78963 0.00313 0.01558 0.00000 0.01523 -2.77440 D106 1.55519 -0.00022 0.00128 0.00000 0.00090 1.55609 D107 1.43720 -0.00123 -0.00531 0.00000 -0.00516 1.43205 D108 -0.62967 -0.00023 -0.00123 0.00000 -0.00117 -0.63084 D109 -2.56803 -0.00358 -0.01553 0.00000 -0.01549 -2.58353 D110 -2.83179 -0.00085 -0.00371 0.00000 -0.00365 -2.83544 D111 1.38453 0.00015 0.00037 0.00000 0.00034 1.38487 D112 -0.55384 -0.00320 -0.01393 0.00000 -0.01399 -0.56782 Item Value Threshold Converged? Maximum Force 0.063696 0.000450 NO RMS Force 0.010029 0.000300 NO Maximum Displacement 0.741948 0.001800 NO RMS Displacement 0.095386 0.001200 NO Predicted change in Energy=-1.981522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978150 -1.064902 -0.475875 2 6 0 0.549485 -1.150536 -0.543168 3 6 0 0.555826 0.417125 -0.535203 4 6 0 -0.794694 0.454161 -0.573870 5 1 0 -1.474816 -1.532558 -1.347479 6 1 0 0.741534 -1.733571 -1.475146 7 6 0 1.416168 1.307745 0.271652 8 1 0 1.130839 2.371706 0.120702 9 1 0 1.151552 1.081789 1.333620 10 6 0 2.947802 1.141120 0.158168 11 1 0 3.443197 2.010440 0.630413 12 1 0 3.258237 1.214855 -0.929156 13 6 0 3.323441 -0.314311 0.617339 14 1 0 4.333277 -0.294551 1.072830 15 1 0 2.657051 -0.567403 1.524591 16 6 0 2.691786 -1.355302 -0.289869 17 1 0 2.474000 -1.142594 -1.314638 18 1 0 3.463565 -2.113445 -0.437378 19 6 0 -1.904535 -1.260982 0.734838 20 1 0 -2.029777 -2.318087 0.981457 21 1 0 -1.452291 -0.791120 1.631246 22 6 0 -3.203580 -0.515445 0.378138 23 1 0 -3.519568 -0.842654 -0.636276 24 1 0 -4.046057 -0.754876 1.043708 25 6 0 -2.963841 1.007587 0.357871 26 1 0 -2.674499 1.362398 1.366752 27 1 0 -3.928724 1.508671 0.134000 28 6 0 -1.882391 1.433658 -0.649095 29 1 0 -1.510982 2.456207 -0.318455 30 1 0 -2.252456 1.647117 -1.658331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531512 0.000000 3 C 2.133777 1.567694 0.000000 4 C 1.533235 2.093516 1.351580 0.000000 5 H 1.106830 2.211482 2.929943 2.237876 0.000000 6 H 2.098326 1.115973 2.354458 2.821075 2.229106 7 C 3.452681 2.730973 1.477974 2.516232 4.364252 8 H 4.076029 3.631100 2.140383 2.804833 4.918158 9 H 3.523944 2.977934 2.071030 2.796481 4.573938 10 C 4.547707 3.390499 2.593547 3.874799 5.382851 11 H 5.498173 4.443268 3.497746 4.672475 6.375872 12 H 4.832156 3.616822 2.845101 4.138977 5.488631 13 C 4.501354 3.121039 3.085944 4.355292 5.326154 14 H 5.585981 4.202528 4.166700 5.437672 6.412839 15 H 4.179002 3.009569 3.102772 4.166734 5.123733 16 C 3.686104 2.166921 2.786398 3.938319 4.302387 17 H 3.553434 2.073400 2.592226 3.712509 3.968161 18 H 4.563963 3.070871 3.855944 4.974334 5.055030 19 C 1.537031 2.769063 3.237657 2.426145 2.143468 20 H 2.190938 3.215626 4.057953 3.410254 2.519718 21 H 2.177091 2.977308 3.191534 2.616428 3.069697 22 C 2.446177 3.916329 3.979574 2.765716 2.645921 23 H 2.556156 4.081746 4.266860 3.018372 2.272177 24 H 3.437630 4.877881 5.004385 3.827491 3.596365 25 C 2.988864 4.220523 3.678896 2.424793 3.402609 26 H 3.487787 4.511839 3.866001 2.850364 4.145727 27 H 3.962463 5.252075 4.663742 3.381600 4.179177 28 C 2.662791 3.550112 2.644090 1.465660 3.074458 29 H 3.564674 4.159881 2.911448 2.141610 4.119520 30 H 3.221351 4.113553 3.265079 2.173538 3.288112 6 7 8 9 10 6 H 0.000000 7 C 3.571559 0.000000 8 H 4.421718 1.111851 0.000000 9 H 3.997941 1.117521 1.770730 0.000000 10 C 3.974818 1.544845 2.194790 2.147493 0.000000 11 H 5.074444 2.175164 2.395270 2.570706 1.106413 12 H 3.914730 2.200861 2.639380 3.094509 1.133172 13 C 3.613729 2.527500 3.502691 2.679414 1.571694 14 H 4.632879 3.423268 4.274469 3.476449 2.194835 15 H 3.745340 2.574068 3.597025 2.241167 2.206966 16 C 2.313320 3.005716 4.061492 3.308694 2.549197 17 H 1.837513 3.104752 4.026734 3.702704 2.758440 18 H 2.937808 4.049580 5.086221 4.323350 3.348563 19 C 3.479806 4.223739 4.773582 3.897022 5.444981 20 H 3.749230 5.052229 5.720538 4.669479 6.117207 21 H 3.918004 3.805494 4.354053 3.221237 5.026364 22 C 4.525750 4.967638 5.214317 4.736166 6.374331 23 H 4.433332 5.459858 5.703632 5.422485 6.811269 24 H 5.497590 5.889514 6.117819 5.520192 7.300209 25 C 4.960212 4.391128 4.322439 4.230136 5.916523 26 H 5.415781 4.235066 4.129400 3.836470 5.754990 27 H 5.908705 5.350438 5.132659 5.237415 6.886385 28 C 4.195078 3.426970 3.248397 3.641398 4.905917 29 H 4.895508 3.199281 2.679407 3.421617 4.673049 30 H 4.519577 4.159183 3.890588 4.567125 5.531581 11 12 13 14 15 11 H 0.000000 12 H 1.760518 0.000000 13 C 2.327870 2.175832 0.000000 14 H 2.510172 2.727996 1.107985 0.000000 15 H 2.839517 3.091722 1.153793 1.757348 0.000000 16 C 3.569280 2.708369 1.518446 2.382568 1.978449 17 H 3.829385 2.514198 2.267187 3.142624 2.902684 18 H 4.259932 3.370695 2.090202 2.519027 2.624887 19 C 6.269876 5.962622 5.314295 6.321276 4.681114 20 H 6.986618 6.640423 5.727534 6.677687 5.032519 21 H 5.728544 5.724393 4.905403 5.833628 4.116809 22 C 7.115011 6.816013 6.534499 7.572028 5.971938 23 H 7.630515 7.089272 6.976925 8.055349 6.549484 24 H 7.994167 7.818231 7.394957 8.392019 6.722949 25 C 6.490772 6.357173 6.429981 7.446788 5.952835 26 H 6.195833 6.363200 6.272819 7.206996 5.672254 27 H 7.405634 7.271110 7.493383 8.508447 7.043881 28 C 5.507423 5.152899 5.635596 6.677295 5.416243 29 H 5.063887 4.965819 5.650056 6.607398 5.469144 30 H 6.149050 5.575507 6.333759 7.389262 6.256064 16 17 18 19 20 16 C 0.000000 17 H 1.069030 0.000000 18 H 1.091870 1.640541 0.000000 19 C 4.710105 4.835901 5.560331 0.000000 20 H 4.983612 5.190168 5.677304 1.092693 0.000000 21 H 4.602430 4.921131 5.494851 1.108531 1.757084 22 C 5.992240 5.957660 6.904309 1.539668 2.234128 23 H 6.242094 6.039288 7.100607 2.159464 2.648290 24 H 6.894742 6.944297 7.773914 2.222084 2.552036 25 C 6.163516 6.081996 7.189214 2.531924 3.510191 26 H 6.239175 6.322331 7.280947 2.806115 3.756340 27 H 7.225868 7.079734 8.251796 3.482718 4.355257 28 C 5.369399 5.104720 6.419191 3.029331 4.093411 29 H 5.673771 5.461120 6.755885 3.883530 4.975219 30 H 5.944134 5.499090 6.950211 3.782241 4.768742 21 22 23 24 25 21 H 0.000000 22 C 2.171011 0.000000 23 H 3.068867 1.111733 0.000000 24 H 2.659724 1.100036 1.762737 0.000000 25 C 2.672379 1.541917 2.172684 2.178954 0.000000 26 H 2.490258 2.187139 3.096534 2.543301 1.107904 27 H 3.696418 2.163904 2.507881 2.442331 1.110047 28 C 3.214743 2.568997 2.803945 3.512365 1.537872 29 H 3.788128 3.490106 3.875296 4.311977 2.160259 30 H 4.172119 3.119056 2.974749 4.035788 2.231622 26 27 28 29 30 26 H 0.000000 27 H 1.764697 0.000000 28 C 2.167060 2.192337 0.000000 29 H 2.321662 2.635909 1.137046 0.000000 30 H 3.067623 2.457945 1.095933 1.731957 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 -0.936697 -1.111452 -0.451126 2 6 0 0.592449 -1.167123 -0.515478 3 6 0 0.567519 0.400366 -0.520006 4 6 0 -0.783405 0.410142 -0.560961 5 1 0 -1.422514 -1.595833 -1.319705 6 1 0 0.797610 -1.753596 -1.442493 7 6 0 1.408613 1.314354 0.280991 8 1 0 1.102374 2.371178 0.121139 9 1 0 1.146818 1.091607 1.344335 10 6 0 2.943449 1.177423 0.171100 11 1 0 3.420639 2.060178 0.637129 12 1 0 3.254129 1.248697 -0.916317 13 6 0 3.347280 -0.266530 0.642418 14 1 0 4.355775 -0.223010 1.099227 15 1 0 2.684586 -0.525652 1.550675 16 6 0 2.737991 -1.327090 -0.257392 17 1 0 2.517683 -1.126917 -1.284144 18 1 0 3.524972 -2.070832 -0.397710 19 6 0 -1.860967 -1.316352 0.759743 20 1 0 -1.965510 -2.373753 1.014599 21 1 0 -1.419648 -0.830455 1.653042 22 6 0 -3.174033 -0.599737 0.395191 23 1 0 -3.481776 -0.941234 -0.617047 24 1 0 -4.012656 -0.850634 1.061404 25 6 0 -2.964676 0.927565 0.363133 26 1 0 -2.684116 1.296081 1.369579 27 1 0 -3.938991 1.407506 0.133849 28 6 0 -1.890291 1.367115 -0.645600 29 1 0 -1.539885 2.399465 -0.322578 30 1 0 -2.262887 1.565124 -1.657052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9885627 0.5715096 0.4938262 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.9615131549 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.001221 -0.000454 -0.008207 Ang= -0.95 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) = 0.229541607253 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0053 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 -0.019730678 -0.001630177 0.018869112 2 6 0.056003508 0.019266167 -0.028451580 3 6 -0.001773023 -0.034179297 0.030241290 4 6 0.000835435 0.004409852 -0.023905162 5 1 0.004324432 -0.003708620 -0.002572591 6 1 0.008397216 0.009045153 0.010253946 7 6 0.014032422 0.009247327 -0.006386857 8 1 0.001764058 -0.001701615 -0.002160243 9 1 -0.001341170 0.001641186 0.001560996 10 6 -0.005057551 -0.017554393 -0.023850923 11 1 0.001939646 -0.012677434 0.005623470 12 1 -0.003652376 0.001053709 0.010358707 13 6 -0.054752115 0.022377323 0.022948746 14 1 -0.003761330 -0.014247432 -0.019051903 15 1 0.011971572 0.009951662 0.001732174 16 6 0.010735503 0.022724472 -0.014424108 17 1 0.003820272 0.014816727 -0.009627949 18 1 -0.022542527 -0.025386003 0.016381776 19 6 0.009771184 0.001581938 0.003036827 20 1 -0.004193063 -0.002643030 -0.001168173 21 1 0.000778340 -0.002453591 0.001728341 22 6 -0.000158845 -0.000341111 -0.003591032 23 1 -0.003064737 0.000421178 0.001148289 24 1 0.002543138 -0.001822028 0.003120975 25 6 -0.012260024 -0.000528909 -0.000946978 26 1 0.000043026 -0.001717180 -0.000028392 27 1 0.002409029 0.000731278 -0.000853840 28 6 0.006340901 0.019281231 0.017538430 29 1 -0.000771601 -0.008099327 -0.003911149 30 1 -0.002650641 -0.007859057 -0.003612199 ------------------------------------------------------------------- Cartesian Forces: Max 0.056003508 RMS 0.014247479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049036611 RMS 0.006971830 Search for a local minimum. Step number 3 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00403 0.00516 0.00693 0.00882 0.00942 Eigenvalues --- 0.01248 0.01445 0.01538 0.01898 0.02165 Eigenvalues --- 0.02471 0.02598 0.02665 0.03184 0.03355 Eigenvalues --- 0.03892 0.04081 0.04211 0.04270 0.04326 Eigenvalues --- 0.04843 0.05332 0.05585 0.05748 0.05915 Eigenvalues --- 0.06033 0.06045 0.06384 0.06717 0.06988 Eigenvalues --- 0.07197 0.07351 0.07586 0.08008 0.08315 Eigenvalues --- 0.08401 0.08415 0.08766 0.08950 0.09749 Eigenvalues --- 0.10204 0.10526 0.11315 0.11774 0.12205 Eigenvalues --- 0.12744 0.13260 0.14376 0.14768 0.15617 Eigenvalues --- 0.17549 0.18870 0.20948 0.21796 0.23208 Eigenvalues --- 0.23535 0.26160 0.27710 0.28071 0.28494 Eigenvalues --- 0.28541 0.29398 0.30156 0.31630 0.31908 Eigenvalues --- 0.32161 0.32241 0.32266 0.32376 0.32445 Eigenvalues --- 0.32576 0.32625 0.32726 0.33089 0.33949 Eigenvalues --- 0.34257 0.34340 0.34495 0.34766 0.35519 Eigenvalues --- 0.35887 0.37554 0.41127 0.48019 RFO step: Lambda=-6.45751562D-02 EMin= 4.02585166D-03 Quartic linear search produced a step of 0.18704. Iteration 1 RMS(Cart)= 0.10344853 RMS(Int)= 0.00834238 Iteration 2 RMS(Cart)= 0.01207966 RMS(Int)= 0.00344503 Iteration 3 RMS(Cart)= 0.00008878 RMS(Int)= 0.00344448 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00344448 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00344448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89414 0.00672 0.00502 0.01604 0.02040 2.91454 R2 2.89739 0.00023 -0.00332 0.00742 0.00508 2.90248 R3 2.09161 0.00165 -0.00298 0.00388 0.00090 2.09250 R4 2.90457 -0.00041 -0.01576 -0.00933 -0.02595 2.87862 R5 2.96251 -0.02483 -0.00400 -0.08976 -0.09496 2.86755 R6 2.10888 -0.01184 0.00470 -0.02888 -0.02418 2.08470 R7 4.09489 -0.04904 0.04906 -0.28886 -0.24049 3.85440 R8 2.55412 0.00901 -0.00225 0.01788 0.01667 2.57079 R9 2.79297 -0.00178 0.00164 -0.00243 -0.00290 2.79007 R10 2.76970 0.00371 0.00037 0.00872 0.00899 2.77868 R11 2.10109 -0.00179 -0.00036 -0.00490 -0.00526 2.09584 R12 2.11181 0.00147 0.00021 0.00404 0.00426 2.11607 R13 2.91933 -0.01222 0.00481 -0.03729 -0.03152 2.88781 R14 2.09082 -0.00669 0.00013 -0.01758 -0.01745 2.07337 R15 2.14138 -0.01087 0.00462 -0.02814 -0.02352 2.11786 R16 2.97007 -0.02174 0.03848 -0.03664 0.00045 2.97052 R17 2.09379 -0.01151 -0.00111 -0.03100 -0.03211 2.06168 R18 2.18035 -0.00774 0.00942 -0.01863 -0.00921 2.17114 R19 2.86945 -0.02082 0.00080 -0.06043 -0.05693 2.81252 R20 2.02017 0.01140 -0.00285 0.02648 0.02362 2.04380 R21 2.06334 -0.00052 0.00576 0.00011 0.00587 2.06920 R22 2.06489 0.00277 -0.00044 0.00701 0.00656 2.07145 R23 2.09482 0.00068 -0.00084 0.00164 0.00079 2.09561 R24 2.90955 0.00207 0.00156 0.00703 0.00865 2.91820 R25 2.10087 -0.00030 0.00047 -0.00070 -0.00023 2.10064 R26 2.07877 0.00034 0.00057 0.00100 0.00157 2.08034 R27 2.91380 0.00117 0.00179 0.00611 0.00858 2.92238 R28 2.09363 -0.00056 -0.00084 -0.00170 -0.00254 2.09110 R29 2.09768 -0.00159 -0.00003 -0.00426 -0.00429 2.09339 R30 2.90616 0.00690 -0.00030 0.02443 0.02503 2.93119 R31 2.14871 -0.00867 -0.01890 -0.03431 -0.05321 2.09550 R32 2.07101 0.00269 0.00076 0.00702 0.00778 2.07880 A1 1.50399 -0.00461 0.00167 -0.02489 -0.02403 1.47996 A2 1.97074 -0.00201 -0.00271 -0.02047 -0.02253 1.94821 A3 2.25063 -0.00025 -0.00145 -0.00099 -0.00305 2.24758 A4 2.00642 -0.00113 -0.00194 -0.00288 -0.00710 1.99931 A5 1.82229 0.00370 0.00156 0.01849 0.02229 1.84458 A6 1.87123 0.00314 0.00273 0.02460 0.02695 1.89819 A7 1.51867 0.00484 -0.00439 0.02181 0.01812 1.53679 A8 1.81065 0.00446 -0.01364 0.04684 0.03236 1.84301 A9 2.12466 0.00092 0.00829 0.01633 0.02124 2.14590 A10 1.66082 0.00856 0.00896 0.07063 0.07809 1.73891 A11 1.44861 -0.00362 0.02836 0.00259 0.03276 1.48136 A12 1.59401 0.00417 0.00476 0.01051 0.01426 1.60827 A13 2.22397 0.00003 0.00501 0.01335 0.01634 2.24031 A14 2.19046 -0.00220 -0.00754 0.00264 -0.00357 2.18688 A15 1.66150 -0.00489 -0.00247 -0.01293 -0.01587 1.64563 A16 2.18536 -0.00376 -0.00079 -0.01761 -0.01957 2.16579 A17 2.43614 0.00860 0.00322 0.02973 0.03360 2.46974 A18 1.93172 0.00346 -0.00212 0.02010 0.02033 1.95205 A19 1.83289 0.00299 -0.00351 0.00538 0.00004 1.83293 A20 2.06239 -0.01028 0.00640 -0.04683 -0.04324 2.01915 A21 1.83562 -0.00103 0.00029 0.00145 0.00168 1.83729 A22 1.92588 0.00563 0.00339 0.03646 0.04053 1.96641 A23 1.85747 -0.00026 -0.00560 -0.01563 -0.02077 1.83670 A24 1.90479 0.00550 0.00192 0.03318 0.03206 1.93685 A25 1.91249 0.00124 0.00250 0.01738 0.02347 1.93596 A26 1.89165 -0.00307 -0.00813 -0.03536 -0.04955 1.84210 A27 1.80881 0.00107 -0.00288 0.01379 0.01029 1.81910 A28 2.08964 -0.00837 -0.00352 -0.05761 -0.05776 2.03188 A29 1.84950 0.00441 0.01160 0.03694 0.04953 1.89903 A30 1.89802 0.01311 0.02284 0.06334 0.08100 1.97903 A31 1.87006 -0.00462 -0.00275 -0.00734 -0.01534 1.85472 A32 1.94001 0.00193 0.00126 -0.00671 -0.00836 1.93165 A33 1.77936 -0.00210 -0.00585 -0.00549 -0.00524 1.77413 A34 2.26137 -0.02197 -0.03131 -0.12570 -0.15557 2.10580 A35 1.65003 0.01516 0.01701 0.10847 0.13036 1.78039 A36 2.00019 -0.00254 -0.01938 -0.02126 -0.04448 1.95571 A37 1.23209 0.00545 0.04034 0.04953 0.09826 1.33036 A38 2.41679 -0.02513 -0.00634 -0.13051 -0.12921 2.28758 A39 2.11889 -0.00801 -0.02536 -0.06675 -0.09385 2.02504 A40 1.83662 0.02616 0.02385 0.13348 0.14704 1.98365 A41 1.72405 -0.00693 -0.02239 -0.00589 -0.00707 1.71698 A42 1.95011 0.00189 -0.00112 0.01013 0.00970 1.95981 A43 1.91453 0.00063 -0.00103 0.00460 0.00333 1.91786 A44 1.83823 -0.00185 0.00016 -0.01011 -0.01119 1.82704 A45 1.84866 -0.00036 0.00045 0.00008 0.00041 1.84908 A46 2.00869 -0.00235 -0.00255 -0.01835 -0.02059 1.98810 A47 1.90319 0.00223 0.00426 0.01497 0.01970 1.92289 A48 1.88461 0.00060 0.00005 0.00674 0.00687 1.89148 A49 1.98297 -0.00230 -0.00240 -0.01809 -0.02100 1.96197 A50 1.92853 0.00109 0.00172 0.00730 0.00970 1.93823 A51 1.84454 0.00016 0.00016 -0.00005 0.00023 1.84476 A52 1.89961 -0.00090 -0.00017 -0.00525 -0.00619 1.89342 A53 1.91986 0.00131 0.00061 0.00918 0.01014 1.93001 A54 1.92300 -0.00073 0.00022 -0.01114 -0.01081 1.91219 A55 1.88955 0.00132 0.00357 0.01102 0.01449 1.90404 A56 1.97317 -0.00044 -0.00431 0.00445 -0.00008 1.97309 A57 1.84014 0.00031 -0.00029 0.00331 0.00305 1.84318 A58 1.90062 -0.00084 -0.00044 -0.00841 -0.00865 1.89197 A59 1.93278 0.00044 0.00159 0.00065 0.00199 1.93478 A60 1.87875 0.00126 0.00128 0.00789 0.00918 1.88793 A61 1.92162 -0.00083 -0.00139 -0.00088 -0.00259 1.91903 A62 2.01310 -0.00249 -0.00212 -0.02430 -0.02642 1.98668 A63 1.86341 0.00163 0.00043 0.01397 0.01478 1.87818 A64 2.00368 -0.00151 -0.00019 -0.01236 -0.01317 1.99050 A65 1.77514 0.00227 0.00207 0.01935 0.02150 1.79663 A66 3.17949 0.01341 0.00457 0.09244 0.09621 3.27570 A67 2.97974 -0.00941 -0.02041 -0.11754 -0.14336 2.83638 D1 0.06401 0.00340 0.00315 0.03577 0.03836 0.10237 D2 -2.06475 0.00080 -0.00250 0.00904 0.00730 -2.05744 D3 2.08026 -0.00010 0.00140 0.01914 0.01835 2.09861 D4 -0.04850 -0.00270 -0.00425 -0.00758 -0.01271 -0.06121 D5 -1.77667 0.00243 -0.00004 0.03240 0.02957 -1.74710 D6 2.37776 -0.00017 -0.00569 0.00567 -0.00149 2.37627 D7 -0.07447 -0.00305 -0.00361 -0.03885 -0.04003 -0.11450 D8 3.08399 -0.00029 -0.00118 -0.00124 -0.00163 3.08236 D9 -2.05601 0.00154 -0.00115 -0.00383 -0.00314 -2.05916 D10 1.10245 0.00430 0.00129 0.03378 0.03526 1.13770 D11 2.18219 -0.00413 -0.00449 -0.04450 -0.04738 2.13481 D12 -0.94254 -0.00137 -0.00206 -0.00688 -0.00898 -0.95152 D13 0.74541 0.00278 0.00554 0.03531 0.03791 0.78333 D14 -1.31450 0.00785 0.01344 0.07059 0.07944 -1.23506 D15 -2.80981 -0.00481 -0.01440 -0.10357 -0.10274 -2.91256 D16 2.78798 0.00320 0.00731 0.05384 0.05734 2.84532 D17 0.72806 0.00827 0.01520 0.08911 0.09887 0.82693 D18 -0.76725 -0.00439 -0.01264 -0.08504 -0.08332 -0.85057 D19 -1.10219 -0.00328 0.00167 -0.00079 -0.00043 -1.10261 D20 3.12108 0.00179 0.00956 0.03448 0.04110 -3.12100 D21 1.62577 -0.01086 -0.01827 -0.13967 -0.14109 1.48468 D22 -1.34373 -0.00324 0.00095 -0.02553 -0.02435 -1.36808 D23 0.70093 -0.00214 0.00017 -0.01638 -0.01574 0.68519 D24 2.74683 -0.00023 0.00473 -0.00208 0.00284 2.74968 D25 -3.03387 -0.00013 -0.00210 -0.00759 -0.00995 -3.04382 D26 -0.98922 0.00098 -0.00288 0.00156 -0.00134 -0.99055 D27 1.05669 0.00289 0.00168 0.01586 0.01725 1.07393 D28 1.11316 -0.00235 -0.00200 -0.02636 -0.02838 1.08478 D29 -3.12536 -0.00125 -0.00278 -0.01721 -0.01977 3.13805 D30 -1.07946 0.00066 0.00178 -0.00291 -0.00119 -1.08065 D31 -0.07249 -0.00359 -0.00356 -0.04010 -0.04275 -0.11524 D32 2.34524 -0.00203 -0.00523 -0.01156 -0.01535 2.32989 D33 1.74834 0.00480 -0.02101 0.03052 0.01037 1.75871 D34 -2.11711 0.00635 -0.02268 0.05907 0.03777 -2.07934 D35 -3.05223 0.00583 0.01685 0.07744 0.10061 -2.95162 D36 -0.63450 0.00738 0.01518 0.10598 0.12801 -0.50649 D37 0.63747 -0.00485 -0.00274 -0.04257 -0.04858 0.58889 D38 -1.39596 0.00181 0.00808 0.01151 0.01547 -1.38049 D39 -2.81248 -0.00701 -0.01057 -0.10782 -0.12409 -2.93657 D40 2.75629 -0.00480 0.00284 -0.03229 -0.02771 2.72858 D41 0.72286 0.00186 0.01367 0.02179 0.03633 0.75920 D42 -0.69365 -0.00695 -0.00498 -0.09755 -0.10323 -0.79688 D43 0.07261 0.00374 0.00370 0.04038 0.04337 0.11598 D44 -3.09024 -0.00001 0.00061 -0.00803 -0.00893 -3.09917 D45 -2.36655 0.00091 -0.00281 0.00599 0.00502 -2.36153 D46 0.75379 -0.00284 -0.00590 -0.04242 -0.04728 0.70650 D47 -3.06089 -0.00684 -0.00482 -0.09059 -0.09392 3.12837 D48 -1.08848 -0.00490 -0.00737 -0.07700 -0.08259 -1.17107 D49 0.97811 -0.00909 -0.01326 -0.12081 -0.13280 0.84531 D50 -0.86914 -0.00206 0.00058 -0.04774 -0.04754 -0.91668 D51 1.10328 -0.00012 -0.00196 -0.03416 -0.03620 1.06707 D52 -3.11332 -0.00430 -0.00785 -0.07797 -0.08642 3.08345 D53 0.73944 -0.00222 -0.00004 -0.02012 -0.02090 0.71855 D54 2.76442 -0.00001 0.00046 0.00049 0.00059 2.76501 D55 -1.52287 0.00076 0.00081 0.00943 0.00976 -1.51311 D56 -2.37624 0.00230 0.00372 0.03861 0.04181 -2.33443 D57 -0.35126 0.00450 0.00422 0.05922 0.06330 -0.28797 D58 1.64463 0.00527 0.00457 0.06815 0.07247 1.71710 D59 2.91931 0.00644 0.00784 0.06457 0.07497 2.99428 D60 0.94976 0.00159 0.00893 0.02142 0.03109 0.98085 D61 -1.06098 -0.00263 -0.00187 -0.01234 -0.01212 -1.07310 D62 0.67240 0.00518 0.00220 0.04191 0.04567 0.71807 D63 -1.29716 0.00033 0.00329 -0.00124 0.00180 -1.29536 D64 2.97529 -0.00389 -0.00751 -0.03500 -0.04142 2.93387 D65 -1.31028 0.00380 0.00314 0.03091 0.03561 -1.27467 D66 3.00335 -0.00105 0.00423 -0.01223 -0.00827 2.99508 D67 0.99261 -0.00527 -0.00656 -0.04599 -0.05148 0.94113 D68 -2.60026 -0.00370 0.00045 -0.02451 -0.02547 -2.62573 D69 -0.68939 -0.00241 0.00261 -0.00591 -0.00220 -0.69159 D70 1.09114 0.01357 0.02123 0.11209 0.13688 1.22802 D71 -0.40140 -0.00571 -0.00806 -0.05853 -0.06754 -0.46894 D72 1.50947 -0.00442 -0.00591 -0.03993 -0.04426 1.46520 D73 -2.99318 0.01155 0.01272 0.07807 0.09481 -2.89837 D74 1.63146 -0.00593 -0.00480 -0.04656 -0.05264 1.57882 D75 -2.74086 -0.00464 -0.00264 -0.02796 -0.02937 -2.77023 D76 -0.96032 0.01134 0.01598 0.09003 0.10970 -0.85062 D77 -0.92816 -0.00524 -0.01132 -0.06016 -0.07274 -1.00089 D78 0.49346 -0.00291 0.01929 -0.03573 -0.01178 0.48168 D79 2.42351 0.00378 -0.00387 0.02270 0.03054 2.45405 D80 2.91036 -0.00058 -0.00988 0.02147 0.00181 2.91217 D81 -1.95121 0.00176 0.02073 0.04590 0.06277 -1.88844 D82 -0.02116 0.00844 -0.00243 0.10433 0.10509 0.08393 D83 0.99790 -0.00315 -0.00696 -0.02178 -0.03129 0.96661 D84 2.41952 -0.00082 0.02365 0.00265 0.02967 2.44919 D85 -1.93362 0.00586 0.00049 0.06108 0.07199 -1.86163 D86 0.87011 0.00017 -0.00083 0.00817 0.00815 0.87825 D87 2.91001 -0.00058 -0.00202 0.00193 0.00062 2.91063 D88 -1.20564 0.00028 -0.00164 0.00624 0.00578 -1.19986 D89 -1.28571 0.00064 0.00214 0.01448 0.01673 -1.26898 D90 0.75419 -0.00012 0.00096 0.00823 0.00921 0.76340 D91 2.92174 0.00074 0.00133 0.01254 0.01436 2.93610 D92 2.92369 0.00101 0.00010 0.01549 0.01563 2.93931 D93 -1.31960 0.00026 -0.00108 0.00924 0.00810 -1.31149 D94 0.84795 0.00112 -0.00071 0.01355 0.01326 0.86120 D95 -1.10225 -0.00005 0.00058 -0.00556 -0.00495 -1.10721 D96 -3.10630 -0.00077 -0.00114 -0.00970 -0.01080 -3.11710 D97 1.02882 -0.00199 -0.00292 -0.02148 -0.02393 1.00489 D98 3.11432 -0.00087 -0.00038 -0.01489 -0.01528 3.09904 D99 1.11027 -0.00159 -0.00211 -0.01904 -0.02113 1.08915 D100 -1.03779 -0.00281 -0.00389 -0.03081 -0.03426 -1.07205 D101 1.10107 -0.00128 -0.00082 -0.01691 -0.01760 1.08347 D102 -0.90297 -0.00200 -0.00255 -0.02106 -0.02345 -0.92642 D103 -3.05103 -0.00321 -0.00433 -0.03284 -0.03658 -3.08762 D104 -0.71152 0.00208 0.00210 0.02297 0.02475 -0.68677 D105 -2.77440 0.00155 0.00285 0.01265 0.01504 -2.75936 D106 1.55609 -0.00144 0.00017 -0.01318 -0.01340 1.54270 D107 1.43205 0.00023 -0.00096 0.00560 0.00471 1.43675 D108 -0.63084 -0.00030 -0.00022 -0.00472 -0.00500 -0.63584 D109 -2.58353 -0.00329 -0.00290 -0.03055 -0.03344 -2.61697 D110 -2.83544 0.00036 -0.00068 0.00506 0.00445 -2.83099 D111 1.38487 -0.00017 0.00006 -0.00526 -0.00526 1.37961 D112 -0.56782 -0.00316 -0.00262 -0.03110 -0.03370 -0.60152 Item Value Threshold Converged? Maximum Force 0.049037 0.000450 NO RMS Force 0.006972 0.000300 NO Maximum Displacement 0.517105 0.001800 NO RMS Displacement 0.109068 0.001200 NO Predicted change in Energy=-4.572106D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.929826 -1.012678 -0.516181 2 6 0 0.605576 -1.031874 -0.660682 3 6 0 0.578631 0.484021 -0.597648 4 6 0 -0.781181 0.512061 -0.626356 5 1 0 -1.427230 -1.490277 -1.382560 6 1 0 0.809063 -1.590269 -1.590083 7 6 0 1.433806 1.383172 0.202400 8 1 0 1.186601 2.450321 0.028854 9 1 0 1.148729 1.183745 1.266757 10 6 0 2.935109 1.107172 0.130310 11 1 0 3.504908 1.902521 0.626850 12 1 0 3.295920 1.130985 -0.930479 13 6 0 3.123832 -0.346767 0.697247 14 1 0 4.090722 -0.501990 1.178179 15 1 0 2.403997 -0.440931 1.587746 16 6 0 2.577241 -1.355511 -0.250787 17 1 0 2.574231 -1.072920 -1.294743 18 1 0 3.189925 -2.259389 -0.331984 19 6 0 -1.774051 -1.255336 0.728345 20 1 0 -1.866588 -2.321287 0.966605 21 1 0 -1.290242 -0.787111 1.609519 22 6 0 -3.120887 -0.561692 0.429028 23 1 0 -3.476599 -0.902325 -0.567527 24 1 0 -3.909101 -0.850366 1.141276 25 6 0 -2.957881 0.975709 0.392269 26 1 0 -2.646074 1.339157 1.389845 27 1 0 -3.945163 1.440315 0.201003 28 6 0 -1.912658 1.450831 -0.650676 29 1 0 -1.572148 2.461771 -0.347875 30 1 0 -2.327266 1.621187 -1.655262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542307 0.000000 3 C 2.126544 1.517444 0.000000 4 C 1.535924 2.075574 1.360404 0.000000 5 H 1.107305 2.205344 2.921886 2.235750 0.000000 6 H 2.123820 1.103176 2.310996 2.806677 2.248126 7 C 3.441397 2.695056 1.476440 2.520285 4.353657 8 H 4.094959 3.597045 2.151387 2.838717 4.934826 9 H 3.510489 2.986471 2.071384 2.785604 4.561232 10 C 4.455271 3.260048 2.543861 3.838947 5.297690 11 H 5.428791 4.321405 3.474858 4.677014 6.314649 12 H 4.756455 3.462470 2.813005 4.135010 5.420658 13 C 4.283455 2.941930 2.974056 4.211726 5.132775 14 H 5.323304 3.975981 4.057162 5.293400 6.162945 15 H 3.983438 2.939211 2.993901 3.994471 4.960055 16 C 3.533764 2.039661 2.738363 3.861072 4.163516 17 H 3.590015 2.068652 2.625343 3.770636 4.024126 18 H 4.308197 2.879877 3.796805 4.851522 4.797224 19 C 1.523300 2.764409 3.212279 2.438175 2.152069 20 H 2.188294 3.228350 4.036798 3.426878 2.530254 21 H 2.167805 2.967802 3.159122 2.635551 3.076645 22 C 2.428488 3.910891 3.979198 2.782267 2.648130 23 H 2.549679 4.085292 4.285761 3.044541 2.282516 24 H 3.413149 4.864392 4.994415 3.842475 3.597070 25 C 2.981941 4.223426 3.705214 2.447568 3.402058 26 H 3.479881 4.516600 3.883311 2.868272 4.144575 27 H 3.952693 5.250090 4.692233 3.399553 4.175646 28 C 2.655734 3.536302 2.672837 1.470415 3.069431 29 H 3.537329 4.128667 2.932530 2.122392 4.087817 30 H 3.191800 4.077926 3.294834 2.163142 3.250482 6 7 8 9 10 6 H 0.000000 7 C 3.527698 0.000000 8 H 4.369194 1.109069 0.000000 9 H 3.996507 1.119774 1.771455 0.000000 10 C 3.841356 1.528164 2.207175 2.118615 0.000000 11 H 4.937809 2.177004 2.456060 2.545132 1.097179 12 H 3.744964 2.194193 2.666494 3.072630 1.120725 13 C 3.483724 2.468552 3.467465 2.562780 1.571933 14 H 4.429099 3.400762 4.297790 3.391883 2.241176 15 H 3.736762 2.487530 3.503075 2.078053 2.191534 16 C 2.230534 3.002201 4.061580 3.285028 2.517561 17 H 1.862980 3.094252 4.011315 3.699443 2.629413 18 H 2.774714 4.078942 5.130777 4.310177 3.407694 19 C 3.487086 4.186728 4.794439 3.844691 5.302384 20 H 3.772287 5.019922 5.741914 4.633301 5.959028 21 H 3.910192 3.756401 4.371981 3.154416 4.861066 22 C 4.536440 4.957730 5.271320 4.688066 6.288834 23 H 4.459348 5.470682 5.774196 5.395363 6.755372 24 H 5.501713 5.866585 6.172373 5.452980 7.190078 25 C 4.970295 4.414633 4.413987 4.203838 5.900274 26 H 5.422128 4.249397 4.216204 3.799978 5.726242 27 H 5.915665 5.379272 5.233044 5.210508 6.888695 28 C 4.187904 3.454148 3.326582 3.622151 4.922285 29 H 4.861304 3.240669 2.784377 3.412266 4.730642 30 H 4.489349 4.201573 3.983838 4.562027 5.580777 11 12 13 14 15 11 H 0.000000 12 H 1.750491 0.000000 13 C 2.282426 2.205188 0.000000 14 H 2.535510 2.782940 1.090993 0.000000 15 H 2.761719 3.099661 1.148920 1.736811 0.000000 16 C 3.499369 2.676031 1.488319 2.249681 2.060746 17 H 3.662230 2.347492 2.190293 2.956527 2.955865 18 H 4.282531 3.444425 2.172972 2.486057 2.758593 19 C 6.152217 5.843871 4.981538 5.930046 4.342570 20 H 6.841707 6.493735 5.373600 6.232507 4.707383 21 H 5.585089 5.582433 4.528818 5.405749 3.710488 22 C 7.071962 6.774129 6.254170 7.250662 5.646376 23 H 7.618079 7.080473 6.743440 7.776381 6.280087 24 H 7.925310 7.754369 7.064907 8.007490 6.342096 25 C 6.533119 6.394044 6.231307 7.244588 5.673251 26 H 6.223674 6.382361 6.050937 6.987062 5.358273 27 H 7.476532 7.335477 7.308256 8.324834 6.765647 28 C 5.584454 5.225885 5.514933 6.572579 5.217548 29 H 5.199938 5.080207 5.570673 6.571211 5.289805 30 H 6.269086 5.690855 6.254726 7.329859 6.095431 16 17 18 19 20 16 C 0.000000 17 H 1.081532 0.000000 18 H 1.094974 1.647329 0.000000 19 C 4.461219 4.799346 5.174309 0.000000 20 H 4.707694 5.137411 5.220966 1.096166 0.000000 21 H 4.329116 4.842580 5.099895 1.108952 1.760457 22 C 5.793182 5.972195 6.579336 1.544247 2.226752 23 H 6.079036 6.096760 6.807322 2.168541 2.638019 24 H 6.653243 6.929452 7.385933 2.212002 2.523088 25 C 6.040338 6.135728 6.984692 2.547933 3.520080 26 H 6.102125 6.346394 7.069166 2.815919 3.766374 27 H 7.110732 7.145355 8.054896 3.501193 4.365348 28 C 5.309865 5.188094 6.316933 3.040436 4.104459 29 H 5.639016 5.530195 6.705739 3.875035 4.969123 30 H 5.906561 5.604717 6.873814 3.776508 4.757048 21 22 23 24 25 21 H 0.000000 22 C 2.189894 0.000000 23 H 3.087549 1.111613 0.000000 24 H 2.661141 1.100868 1.763452 0.000000 25 C 2.714821 1.546456 2.171932 2.190977 0.000000 26 H 2.531314 2.182165 3.089550 2.539888 1.106560 27 H 3.740848 2.177030 2.509612 2.476415 1.107775 28 C 3.241029 2.583762 2.826688 3.534456 1.551117 29 H 3.803432 3.484752 3.871992 4.318468 2.162509 30 H 4.187375 3.120746 2.978631 4.053566 2.237565 26 27 28 29 30 26 H 0.000000 27 H 1.763862 0.000000 28 C 2.171197 2.203756 0.000000 29 H 2.330933 2.641181 1.108889 0.000000 30 H 3.074712 2.469013 1.100051 1.728017 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 -0.886653 -1.058997 -0.516944 2 6 0 0.649344 -1.040844 -0.655116 3 6 0 0.588428 0.472236 -0.557568 4 6 0 -0.771550 0.470789 -0.591587 5 1 0 -1.369946 -1.527491 -1.396185 6 1 0 0.868806 -1.573117 -1.596137 7 6 0 1.420276 1.371519 0.266564 8 1 0 1.150059 2.436629 0.116372 9 1 0 1.135587 1.141451 1.324824 10 6 0 2.927617 1.130581 0.194764 11 1 0 3.477648 1.926756 0.711846 12 1 0 3.291916 1.186721 -0.863612 13 6 0 3.146451 -0.331447 0.729141 14 1 0 4.114685 -0.476202 1.210633 15 1 0 2.425445 -0.461949 1.614092 16 6 0 2.626120 -1.330033 -0.244088 17 1 0 2.620866 -1.023695 -1.281316 18 1 0 3.259076 -2.218011 -0.343238 19 6 0 -1.730084 -1.348799 0.717998 20 1 0 -1.799800 -2.421725 0.931423 21 1 0 -1.260232 -0.890313 1.611756 22 6 0 -3.090853 -0.678483 0.428714 23 1 0 -3.435033 -1.003955 -0.576916 24 1 0 -3.875201 -1.000820 1.130716 25 6 0 -2.961958 0.862592 0.427820 26 1 0 -2.662183 1.209870 1.434800 27 1 0 -3.958587 1.309473 0.242898 28 6 0 -1.923535 1.384567 -0.599402 29 1 0 -1.606782 2.395588 -0.272083 30 1 0 -2.337936 1.568703 -1.601639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9556697 0.5949260 0.5145717 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.6121223367 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.017592 0.000759 -0.002139 Ang= -2.03 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) = 0.173727301606 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0040 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 -0.007651042 -0.002671181 0.006769087 2 6 0.071711845 -0.010941676 -0.007631001 3 6 -0.017091248 -0.009581830 0.023339936 4 6 -0.000059267 0.004019153 -0.016213223 5 1 0.002521493 -0.003461225 -0.001377992 6 1 0.002792219 0.007484812 0.001034149 7 6 0.006662468 0.011216641 -0.005959393 8 1 0.002427371 -0.001576724 -0.002983330 9 1 -0.004115240 0.003515473 0.002033204 10 6 0.003957562 -0.018885185 -0.011955403 11 1 0.001514471 -0.005444494 0.005772658 12 1 -0.002320399 0.000008270 0.006138956 13 6 -0.033700992 0.020917819 0.021001994 14 1 0.004813608 -0.004097152 -0.010447920 15 1 0.010879515 0.003535794 -0.002709129 16 6 -0.028147073 0.010664446 -0.026927172 17 1 0.010322796 0.009302053 -0.010154988 18 1 -0.025078669 -0.011170607 0.016637002 19 6 0.004525527 0.001720929 0.003577501 20 1 -0.002905835 -0.001655311 -0.001125271 21 1 -0.000739710 -0.001803120 0.001160370 22 6 0.000039975 0.002122508 -0.002063258 23 1 -0.002222060 -0.000095959 0.001597837 24 1 0.002207963 0.000071576 0.002317667 25 6 -0.004222441 -0.003169475 -0.002481729 26 1 0.000100613 -0.000906717 0.000343207 27 1 0.002379688 -0.000050141 -0.001594689 28 6 0.002365727 0.004781755 0.013818718 29 1 0.001499017 0.003064829 -0.000179474 30 1 -0.002467882 -0.006915262 -0.001738313 ------------------------------------------------------------------- Cartesian Forces: Max 0.071711845 RMS 0.012145382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060487660 RMS 0.005791560 Search for a local minimum. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.58D-02 DEPred=-4.57D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.36D-01 DXNew= 8.4853D-01 2.2088D+00 Trust test= 1.22D+00 RLast= 7.36D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00396 0.00512 0.00685 0.00729 0.00911 Eigenvalues --- 0.01267 0.01436 0.01619 0.01803 0.02161 Eigenvalues --- 0.02473 0.02497 0.02637 0.03235 0.03422 Eigenvalues --- 0.03735 0.04070 0.04195 0.04394 0.04628 Eigenvalues --- 0.04836 0.04970 0.05309 0.05639 0.05773 Eigenvalues --- 0.05971 0.06023 0.06182 0.06620 0.06901 Eigenvalues --- 0.06995 0.07113 0.07402 0.07881 0.08088 Eigenvalues --- 0.08337 0.08428 0.08693 0.09032 0.09088 Eigenvalues --- 0.09895 0.10046 0.10589 0.11655 0.12130 Eigenvalues --- 0.12295 0.12762 0.14441 0.15508 0.16486 Eigenvalues --- 0.17584 0.18733 0.21360 0.22470 0.23204 Eigenvalues --- 0.24427 0.26562 0.27769 0.28106 0.28512 Eigenvalues --- 0.28637 0.29361 0.31522 0.31631 0.31907 Eigenvalues --- 0.32221 0.32241 0.32350 0.32390 0.32446 Eigenvalues --- 0.32575 0.32627 0.32908 0.33631 0.33949 Eigenvalues --- 0.34286 0.34455 0.34494 0.35378 0.35546 Eigenvalues --- 0.36750 0.37615 0.42633 0.48739 RFO step: Lambda=-4.67213805D-02 EMin= 3.95884433D-03 Quartic linear search produced a step of 1.57072. Iteration 1 RMS(Cart)= 0.17423533 RMS(Int)= 0.05300229 Iteration 2 RMS(Cart)= 0.05614205 RMS(Int)= 0.03328949 Iteration 3 RMS(Cart)= 0.02653641 RMS(Int)= 0.02133991 Iteration 4 RMS(Cart)= 0.02494947 RMS(Int)= 0.01621936 Iteration 5 RMS(Cart)= 0.00044897 RMS(Int)= 0.01621751 Iteration 6 RMS(Cart)= 0.00001464 RMS(Int)= 0.01621751 Iteration 7 RMS(Cart)= 0.00000109 RMS(Int)= 0.01621751 Iteration 8 RMS(Cart)= 0.00000005 RMS(Int)= 0.01621751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91454 0.00322 0.03204 0.00615 0.03235 2.94689 R2 2.90248 0.00417 0.00798 0.01953 0.02935 2.93183 R3 2.09250 0.00144 0.00141 0.00266 0.00407 2.09657 R4 2.87862 0.00285 -0.04076 0.01458 -0.02923 2.84939 R5 2.86755 -0.00435 -0.14915 0.03907 -0.10566 2.76189 R6 2.08470 -0.00414 -0.03798 0.00241 -0.03557 2.04913 R7 3.85440 -0.06049 -0.37774 -0.42573 -0.79896 3.05544 R8 2.57079 0.00164 0.02619 -0.00685 0.02417 2.59496 R9 2.79007 0.00253 -0.00455 0.01262 0.00191 2.79198 R10 2.77868 -0.00049 0.01412 -0.00812 0.00613 2.78481 R11 2.09584 -0.00159 -0.00826 -0.00457 -0.01283 2.08301 R12 2.11607 0.00235 0.00669 0.00902 0.01571 2.13177 R13 2.88781 0.00159 -0.04951 0.03368 -0.01411 2.87370 R14 2.07337 -0.00055 -0.02741 0.01009 -0.01732 2.05605 R15 2.11786 -0.00656 -0.03695 -0.00984 -0.04679 2.07108 R16 2.97052 -0.01519 0.00071 -0.02148 -0.03938 2.93114 R17 2.06168 0.00024 -0.05043 0.02277 -0.02767 2.03401 R18 2.17114 -0.00921 -0.01446 -0.02733 -0.04180 2.12935 R19 2.81252 0.00199 -0.08942 0.05580 -0.02181 2.79070 R20 2.04380 0.01220 0.03711 0.03792 0.07503 2.11883 R21 2.06920 -0.00605 0.00921 -0.02356 -0.01435 2.05485 R22 2.07145 0.00161 0.01031 0.00228 0.01260 2.08405 R23 2.09561 -0.00016 0.00125 -0.00254 -0.00129 2.09432 R24 2.91820 -0.00012 0.01359 -0.00514 0.00813 2.92633 R25 2.10064 -0.00069 -0.00036 -0.00265 -0.00300 2.09764 R26 2.08034 -0.00010 0.00247 -0.00088 0.00159 2.08193 R27 2.92238 -0.00224 0.01347 -0.01597 -0.00021 2.92217 R28 2.09110 0.00004 -0.00399 0.00096 -0.00302 2.08807 R29 2.09339 -0.00187 -0.00674 -0.00615 -0.01289 2.08051 R30 2.93119 0.00039 0.03932 -0.01661 0.02598 2.95717 R31 2.09550 0.00321 -0.08358 0.03539 -0.04819 2.04731 R32 2.07880 0.00145 0.01222 0.00216 0.01439 2.09318 A1 1.47996 -0.00085 -0.03774 0.01290 -0.02592 1.45404 A2 1.94821 -0.00138 -0.03539 0.00021 -0.03137 1.91684 A3 2.24758 -0.00087 -0.00479 -0.00879 -0.01637 2.23121 A4 1.99931 -0.00089 -0.01116 -0.00391 -0.02099 1.97832 A5 1.84458 0.00070 0.03501 -0.00785 0.03659 1.88117 A6 1.89819 0.00249 0.04234 0.00660 0.04373 1.94191 A7 1.53679 0.00021 0.02846 -0.01550 0.01650 1.55328 A8 1.84301 0.00165 0.05082 -0.03048 0.01977 1.86278 A9 2.14590 0.00008 0.03336 -0.01827 -0.00310 2.14280 A10 1.73891 0.00866 0.12266 0.06077 0.17472 1.91364 A11 1.48136 -0.00015 0.05145 0.03587 0.09599 1.57736 A12 1.60827 0.00283 0.02239 0.01073 0.02571 1.63398 A13 2.24031 -0.00093 0.02566 -0.01128 0.00530 2.24561 A14 2.18688 -0.00074 -0.00562 -0.00071 0.00380 2.19068 A15 1.64563 -0.00251 -0.02493 -0.00609 -0.02896 1.61667 A16 2.16579 -0.00205 -0.03074 0.00059 -0.03533 2.13046 A17 2.46974 0.00441 0.05277 0.00527 0.05746 2.52720 A18 1.95205 0.00331 0.03193 0.01884 0.06721 2.01926 A19 1.83293 0.00192 0.00006 -0.00323 -0.01583 1.81710 A20 2.01915 -0.00986 -0.06793 -0.04404 -0.12650 1.89265 A21 1.83729 -0.00158 0.00264 -0.01177 -0.01030 1.82699 A22 1.96641 0.00630 0.06366 0.03254 0.09338 2.05980 A23 1.83670 0.00005 -0.03262 0.00638 -0.01821 1.81849 A24 1.93685 0.00320 0.05035 0.00979 0.04813 1.98498 A25 1.93596 0.00176 0.03687 0.00102 0.04823 1.98418 A26 1.84210 -0.00368 -0.07783 -0.00970 -0.10637 1.73573 A27 1.81910 0.00079 0.01617 0.00041 0.01326 1.83236 A28 2.03188 -0.00404 -0.09073 0.00616 -0.06874 1.96314 A29 1.89903 0.00235 0.07780 -0.00773 0.06981 1.96884 A30 1.97903 0.00473 0.12723 0.00175 0.10705 2.08608 A31 1.85472 -0.00207 -0.02409 0.00192 -0.03556 1.81916 A32 1.93165 -0.00105 -0.01313 -0.01357 -0.04129 1.89036 A33 1.77413 -0.00003 -0.00823 -0.00079 0.01292 1.78705 A34 2.10580 -0.00876 -0.24436 0.00588 -0.22725 1.87854 A35 1.78039 0.00862 0.20476 0.00700 0.22674 2.00713 A36 1.95571 0.00264 -0.06987 0.03765 -0.05071 1.90500 A37 1.33036 0.00709 0.15434 0.08197 0.26735 1.59770 A38 2.28758 -0.02077 -0.20295 -0.09994 -0.23778 2.04980 A39 2.02504 -0.00677 -0.14741 -0.03107 -0.19039 1.83465 A40 1.98365 0.01565 0.23096 0.04347 0.19294 2.17659 A41 1.71698 -0.00195 -0.01110 -0.03082 0.05966 1.77665 A42 1.95981 0.00151 0.01524 0.00357 0.02147 1.98128 A43 1.91786 0.00069 0.00522 0.00379 0.00792 1.92578 A44 1.82704 -0.00125 -0.01757 0.00320 -0.01873 1.80831 A45 1.84908 -0.00014 0.00065 0.00049 0.00053 1.84961 A46 1.98810 -0.00129 -0.03233 -0.00213 -0.03326 1.95484 A47 1.92289 0.00058 0.03094 -0.00903 0.02367 1.94656 A48 1.89148 0.00034 0.01079 -0.00034 0.01082 1.90229 A49 1.96197 -0.00124 -0.03299 0.00156 -0.03329 1.92868 A50 1.93823 0.00088 0.01524 0.00045 0.01807 1.95631 A51 1.84476 0.00021 0.00035 0.00213 0.00294 1.84770 A52 1.89342 -0.00069 -0.00972 0.00052 -0.01221 1.88121 A53 1.93001 0.00046 0.01593 -0.00417 0.01334 1.94335 A54 1.91219 -0.00072 -0.01699 0.00441 -0.01147 1.90072 A55 1.90404 -0.00009 0.02276 -0.00652 0.01580 1.91984 A56 1.97309 0.00184 -0.00013 0.00847 0.00706 1.98014 A57 1.84318 0.00080 0.00479 0.00570 0.01039 1.85358 A58 1.89197 -0.00104 -0.01359 -0.00184 -0.01429 1.87767 A59 1.93478 -0.00088 0.00313 -0.01018 -0.00787 1.92690 A60 1.88793 0.00061 0.01442 -0.00108 0.01406 1.90199 A61 1.91903 0.00022 -0.00406 0.00706 0.00123 1.92025 A62 1.98668 -0.00154 -0.04151 -0.00143 -0.04320 1.94348 A63 1.87818 0.00058 0.02321 -0.00459 0.02020 1.89838 A64 1.99050 -0.00160 -0.02069 -0.00924 -0.03322 1.95729 A65 1.79663 0.00193 0.03376 0.01017 0.04466 1.84129 A66 3.27570 0.00886 0.15112 0.04527 0.19122 3.46692 A67 2.83638 -0.00759 -0.22518 -0.02937 -0.27267 2.56371 D1 0.10237 0.00135 0.06026 -0.00912 0.04441 0.14679 D2 -2.05744 0.00095 0.01147 0.01933 0.03897 -2.01847 D3 2.09861 -0.00006 0.02882 -0.00824 0.01084 2.10945 D4 -0.06121 -0.00045 -0.01996 0.02021 0.00540 -0.05581 D5 -1.74710 0.00124 0.04645 -0.00825 0.02020 -1.72690 D6 2.37627 0.00085 -0.00233 0.02019 0.01476 2.39103 D7 -0.11450 -0.00124 -0.06287 0.00845 -0.04195 -0.15645 D8 3.08236 0.00064 -0.00256 0.01149 0.01230 3.09466 D9 -2.05916 0.00074 -0.00494 0.00267 0.00478 -2.05438 D10 1.13770 0.00262 0.05538 0.00571 0.05903 1.19673 D11 2.13481 -0.00231 -0.07442 0.00212 -0.06311 2.07170 D12 -0.95152 -0.00044 -0.01411 0.00516 -0.00886 -0.96038 D13 0.78333 0.00176 0.05955 0.01486 0.06862 0.85195 D14 -1.23506 0.00427 0.12478 0.00657 0.10493 -1.13013 D15 -2.91256 -0.00356 -0.16138 -0.04183 -0.13396 -3.04652 D16 2.84532 0.00283 0.09006 0.02942 0.10209 2.94741 D17 0.82693 0.00534 0.15529 0.02113 0.13840 0.96533 D18 -0.85057 -0.00250 -0.13087 -0.02727 -0.10049 -0.95106 D19 -1.10261 -0.00066 -0.00067 0.00778 0.01169 -1.09092 D20 -3.12100 0.00185 0.06456 -0.00051 0.04800 -3.07300 D21 1.48468 -0.00599 -0.22161 -0.04891 -0.19089 1.29379 D22 -1.36808 -0.00176 -0.03825 -0.00021 -0.03509 -1.40316 D23 0.68519 -0.00055 -0.02472 0.00510 -0.01527 0.66992 D24 2.74968 -0.00022 0.00446 -0.00185 0.00591 2.75559 D25 -3.04382 -0.00090 -0.01562 -0.00763 -0.02452 -3.06834 D26 -0.99055 0.00032 -0.00210 -0.00231 -0.00470 -0.99526 D27 1.07393 0.00064 0.02709 -0.00927 0.01648 1.09042 D28 1.08478 -0.00165 -0.04457 -0.00201 -0.04901 1.03578 D29 3.13805 -0.00043 -0.03105 0.00331 -0.02919 3.10886 D30 -1.08065 -0.00011 -0.00186 -0.00365 -0.00800 -1.08865 D31 -0.11524 -0.00161 -0.06715 0.00901 -0.04996 -0.16520 D32 2.32989 -0.00012 -0.02411 0.01024 -0.00344 2.32645 D33 1.75871 0.00053 0.01629 -0.04109 -0.01562 1.74310 D34 -2.07934 0.00202 0.05933 -0.03986 0.03089 -2.04844 D35 -2.95162 0.00598 0.15803 0.03838 0.22272 -2.72891 D36 -0.50649 0.00747 0.20107 0.03961 0.26923 -0.23726 D37 0.58889 -0.00441 -0.07630 -0.00512 -0.10015 0.48874 D38 -1.38049 0.00079 0.02429 0.00457 0.00888 -1.37161 D39 -2.93657 -0.00813 -0.19491 -0.05130 -0.25272 3.09389 D40 2.72858 -0.00433 -0.04353 -0.01836 -0.05384 2.67473 D41 0.75920 0.00087 0.05707 -0.00867 0.05519 0.81438 D42 -0.79688 -0.00805 -0.16214 -0.06454 -0.20642 -1.00330 D43 0.11598 0.00156 0.06813 -0.00972 0.05023 0.16621 D44 -3.09917 -0.00145 -0.01403 -0.01423 -0.03759 -3.13676 D45 -2.36153 0.00033 0.00789 -0.00428 0.00551 -2.35602 D46 0.70650 -0.00268 -0.07427 -0.00880 -0.08231 0.62420 D47 3.12837 -0.00763 -0.14753 -0.06375 -0.19927 2.92910 D48 -1.17107 -0.00687 -0.12973 -0.07054 -0.18875 -1.35982 D49 0.84531 -0.01074 -0.20859 -0.08806 -0.27643 0.56888 D50 -0.91668 -0.00457 -0.07467 -0.06073 -0.13184 -1.04852 D51 1.06707 -0.00381 -0.05687 -0.06752 -0.12133 0.94575 D52 3.08345 -0.00768 -0.13573 -0.08503 -0.20900 2.87445 D53 0.71855 -0.00137 -0.03282 0.00340 -0.03144 0.68710 D54 2.76501 -0.00021 0.00093 0.00120 0.00204 2.76706 D55 -1.51311 0.00142 0.01533 0.01767 0.03212 -1.48100 D56 -2.33443 0.00215 0.06567 0.00892 0.07050 -2.26394 D57 -0.28797 0.00332 0.09942 0.00672 0.10398 -0.18398 D58 1.71710 0.00494 0.11382 0.02319 0.13406 1.85115 D59 2.99428 0.00521 0.11775 0.03101 0.15646 -3.13244 D60 0.98085 0.00124 0.04883 0.02398 0.07400 1.05485 D61 -1.07310 -0.00033 -0.01904 0.03823 0.03112 -1.04198 D62 0.71807 0.00358 0.07174 0.01346 0.09324 0.81132 D63 -1.29536 -0.00038 0.00282 0.00642 0.01078 -1.28458 D64 2.93387 -0.00195 -0.06506 0.02068 -0.03210 2.90178 D65 -1.27467 0.00237 0.05593 0.00792 0.06999 -1.20469 D66 2.99508 -0.00160 -0.01299 0.00088 -0.01248 2.98261 D67 0.94113 -0.00316 -0.08087 0.01514 -0.05536 0.88577 D68 -2.62573 -0.00195 -0.04001 -0.00832 -0.05644 -2.68217 D69 -0.69159 -0.00092 -0.00345 -0.00732 -0.01044 -0.70203 D70 1.22802 0.00754 0.21500 -0.00431 0.21495 1.44297 D71 -0.46894 -0.00335 -0.10608 0.00091 -0.10678 -0.57573 D72 1.46520 -0.00232 -0.06953 0.00190 -0.06078 1.40442 D73 -2.89837 0.00614 0.14892 0.00491 0.16460 -2.73377 D74 1.57882 -0.00320 -0.08269 -0.00031 -0.08584 1.49297 D75 -2.77023 -0.00217 -0.04613 0.00069 -0.03984 -2.81006 D76 -0.85062 0.00629 0.17231 0.00370 0.18555 -0.66507 D77 -1.00089 -0.00575 -0.11425 -0.02816 -0.14165 -1.14255 D78 0.48168 0.00129 -0.01850 0.07361 0.07019 0.55187 D79 2.45405 0.00533 0.04797 0.04328 0.12944 2.58349 D80 2.91217 -0.00209 0.00284 -0.02099 -0.04968 2.86249 D81 -1.88844 0.00495 0.09859 0.08078 0.16216 -1.72628 D82 0.08393 0.00898 0.16506 0.05045 0.22142 0.30535 D83 0.96661 -0.00422 -0.04915 -0.02776 -0.08277 0.88384 D84 2.44919 0.00282 0.04660 0.07401 0.12907 2.57826 D85 -1.86163 0.00685 0.11307 0.04368 0.18833 -1.67330 D86 0.87825 0.00077 0.01280 0.00413 0.02022 0.89847 D87 2.91063 0.00052 0.00098 0.00742 0.01135 2.92198 D88 -1.19986 0.00088 0.00907 0.00344 0.01738 -1.18248 D89 -1.26898 0.00054 0.02628 -0.00129 0.02542 -1.24356 D90 0.76340 0.00030 0.01446 0.00200 0.01655 0.77995 D91 2.93610 0.00065 0.02255 -0.00198 0.02258 2.95868 D92 2.93931 0.00117 0.02455 0.00590 0.03054 2.96985 D93 -1.31149 0.00092 0.01273 0.00919 0.02167 -1.28982 D94 0.86120 0.00128 0.02082 0.00521 0.02770 0.88891 D95 -1.10721 -0.00037 -0.00778 -0.00193 -0.00969 -1.11689 D96 -3.11710 -0.00089 -0.01696 -0.00755 -0.02450 3.14159 D97 1.00489 -0.00098 -0.03759 0.00453 -0.03128 0.97361 D98 3.09904 -0.00088 -0.02401 -0.00211 -0.02604 3.07300 D99 1.08915 -0.00139 -0.03319 -0.00773 -0.04086 1.04829 D100 -1.07205 -0.00149 -0.05382 0.00436 -0.04763 -1.11968 D101 1.08347 -0.00099 -0.02765 -0.00267 -0.02976 1.05370 D102 -0.92642 -0.00150 -0.03683 -0.00829 -0.04458 -0.97100 D103 -3.08762 -0.00160 -0.05746 0.00380 -0.05136 -3.13898 D104 -0.68677 0.00109 0.03888 -0.00722 0.02982 -0.65695 D105 -2.75936 0.00019 0.02363 -0.01248 0.00888 -2.75048 D106 1.54270 -0.00167 -0.02104 -0.01704 -0.03971 1.50298 D107 1.43675 0.00065 0.00739 0.00261 0.00988 1.44664 D108 -0.63584 -0.00026 -0.00786 -0.00264 -0.01106 -0.64690 D109 -2.61697 -0.00212 -0.05253 -0.00720 -0.05965 -2.67662 D110 -2.83099 0.00052 0.00699 0.00280 0.00991 -2.82108 D111 1.37961 -0.00038 -0.00826 -0.00245 -0.01103 1.36858 D112 -0.60152 -0.00224 -0.05293 -0.00701 -0.05963 -0.66115 Item Value Threshold Converged? Maximum Force 0.060488 0.000450 NO RMS Force 0.005792 0.000300 NO Maximum Displacement 1.528783 0.001800 NO RMS Displacement 0.242103 0.001200 NO Predicted change in Energy=-9.475521D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780747 -0.928328 -0.568801 2 6 0 0.755156 -0.823559 -0.817475 3 6 0 0.648835 0.629476 -0.701460 4 6 0 -0.724292 0.616312 -0.702675 5 1 0 -1.268493 -1.426943 -1.431578 6 1 0 0.953865 -1.324292 -1.758538 7 6 0 1.497594 1.558173 0.073133 8 1 0 1.361851 2.628984 -0.150385 9 1 0 1.136496 1.439846 1.135293 10 6 0 2.914927 1.007637 0.097677 11 1 0 3.614710 1.624683 0.657439 12 1 0 3.363299 0.901520 -0.896729 13 6 0 2.646296 -0.356767 0.784789 14 1 0 3.433358 -0.833512 1.343163 15 1 0 1.890844 -0.119235 1.586385 16 6 0 2.185857 -1.311404 -0.243573 17 1 0 2.705065 -0.998216 -1.186711 18 1 0 2.380927 -2.381020 -0.227140 19 6 0 -1.488690 -1.253106 0.722280 20 1 0 -1.517169 -2.331953 0.949246 21 1 0 -0.969673 -0.775208 1.576967 22 6 0 -2.906804 -0.665543 0.518009 23 1 0 -3.317268 -1.038385 -0.443582 24 1 0 -3.592033 -1.030506 1.299694 25 6 0 -2.892968 0.879585 0.458250 26 1 0 -2.553866 1.272531 1.433719 27 1 0 -3.915825 1.259933 0.312636 28 6 0 -1.936579 1.451857 -0.640219 29 1 0 -1.672778 2.469170 -0.377140 30 1 0 -2.430496 1.520508 -1.629285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559428 0.000000 3 C 2.118504 1.461532 0.000000 4 C 1.551458 2.067650 1.373192 0.000000 5 H 1.109458 2.199171 2.904838 2.236592 0.000000 6 H 2.140360 1.084352 2.242246 2.774348 2.248626 7 C 3.433017 2.648970 1.477452 2.534909 4.338930 8 H 4.173759 3.568352 2.193195 2.950909 5.001071 9 H 3.491133 3.013590 2.065956 2.742056 4.537762 10 C 4.224946 2.975801 2.432447 3.746681 5.076102 11 H 5.228917 4.043057 3.410785 4.657646 6.125528 12 H 4.541916 3.128032 2.735041 4.102122 5.211650 13 C 3.728742 2.522212 2.677959 3.810551 4.624190 14 H 4.628529 3.441107 3.751584 4.855255 5.491698 15 H 3.526593 2.750346 2.708761 3.552431 4.560659 16 C 3.008864 1.616868 2.517759 3.520772 3.654756 17 H 3.540846 1.992231 2.667008 3.821189 4.004114 18 H 3.496174 2.327512 3.505454 4.341949 3.959697 19 C 1.507831 2.755032 3.184363 2.471745 2.172052 20 H 2.194755 3.249618 4.023241 3.471278 2.559142 21 H 2.159504 2.951394 3.127929 2.682034 3.092797 22 C 2.402151 3.901082 3.975771 2.810085 2.657947 23 H 2.541993 4.095191 4.310248 3.086855 2.307508 24 H 3.377135 4.839761 4.974447 3.865932 3.607748 25 C 2.963926 4.223385 3.735218 2.473906 3.395650 26 H 3.463786 4.517863 3.902538 2.888276 4.141167 27 H 3.923535 5.237953 4.718261 3.410423 4.155713 28 C 2.646947 3.529076 2.713748 1.473661 3.059425 29 H 3.517875 4.114708 2.979856 2.106818 4.056474 30 H 3.137371 4.037582 3.337226 2.141800 3.174399 6 7 8 9 10 6 H 0.000000 7 C 3.458217 0.000000 8 H 4.287307 1.102280 0.000000 9 H 4.006005 1.128086 1.765729 0.000000 10 C 3.567799 1.520699 2.258837 2.103871 0.000000 11 H 4.649031 2.197275 2.595491 2.530624 1.088014 12 H 3.391507 2.202880 2.747172 3.062281 1.095966 13 C 3.204518 2.343708 3.382168 2.372798 1.551092 14 H 4.001161 3.328711 4.302407 3.238355 2.282507 15 H 3.676765 2.293092 3.293768 1.789765 2.129516 16 C 1.952712 2.967909 4.026702 3.251432 2.454781 17 H 1.870832 3.095209 4.004345 3.714332 2.391055 18 H 2.344857 4.048170 5.113173 4.243095 3.445817 19 C 3.482183 4.152418 4.894665 3.783407 4.989282 20 H 3.801774 4.998945 5.840277 4.615520 5.614402 21 H 3.889355 3.713972 4.473060 3.088282 4.522937 22 C 4.530053 4.953943 5.433421 4.600215 6.071966 23 H 4.478106 5.494725 5.952286 5.335774 6.581750 24 H 5.486737 5.840378 6.327366 5.337477 6.923829 25 C 4.956748 4.459353 4.640508 4.124179 5.820486 26 H 5.407233 4.283353 4.436460 3.706187 5.635856 27 H 5.889131 5.426916 5.471978 5.122019 6.838789 28 C 4.160807 3.509091 3.536270 3.549137 4.927366 29 H 4.816417 3.329252 3.047282 3.352458 4.838240 30 H 4.423064 4.281301 4.218739 4.513627 5.640832 11 12 13 14 15 11 H 0.000000 12 H 1.732516 0.000000 13 C 2.209115 2.219208 0.000000 14 H 2.558482 2.834142 1.076352 0.000000 15 H 2.622195 3.062012 1.126803 1.717177 0.000000 16 C 3.387337 2.590370 1.476775 2.074215 2.203871 17 H 3.332859 2.031344 2.074060 2.637764 3.020865 18 H 4.283731 3.491199 2.278600 2.442998 2.940192 19 C 5.859229 5.550261 4.231482 4.978766 3.667914 20 H 6.486625 6.138562 4.611165 5.187312 4.112982 21 H 5.255624 5.263576 3.725301 4.409619 2.934782 22 C 6.913373 6.615993 5.568072 6.395838 4.945433 23 H 7.507097 6.971266 6.126793 6.986084 5.664807 24 H 7.707118 7.545439 6.295697 7.028287 5.565478 25 C 6.553222 6.401353 5.684948 6.613635 5.015494 26 H 6.227194 6.370359 5.487932 6.347477 4.660017 27 H 7.547244 7.387602 6.774812 7.710706 6.102618 28 C 5.703560 5.334545 5.128793 6.163841 4.698432 29 H 5.453534 5.299959 5.290595 6.319792 4.822309 30 H 6.464091 5.872635 5.926697 6.982953 5.630565 16 17 18 19 20 16 C 0.000000 17 H 1.121237 0.000000 18 H 1.087382 1.714055 0.000000 19 C 3.799812 4.614846 4.140958 0.000000 20 H 4.022032 4.916139 4.072032 1.102832 0.000000 21 H 3.682288 4.603406 4.130370 1.108266 1.765571 22 C 5.189638 5.874506 5.608762 1.548549 2.212233 23 H 5.513522 6.068143 5.858238 2.179228 2.617947 24 H 5.987035 6.770281 6.311210 2.192489 2.474195 25 C 5.575612 6.129438 6.238211 2.567115 3.528156 26 H 5.652875 6.299151 6.360744 2.831887 3.781767 27 H 6.644672 7.154262 7.293626 3.517692 4.365830 28 C 4.978697 5.276967 5.788129 3.061671 4.125473 29 H 5.403669 5.643021 6.322924 3.885608 4.983403 30 H 5.590227 5.737058 6.351199 3.756300 4.724876 21 22 23 24 25 21 H 0.000000 22 C 2.210405 0.000000 23 H 3.108550 1.110022 0.000000 24 H 2.649307 1.101711 1.764814 0.000000 25 C 2.772892 1.546345 2.161467 2.201175 0.000000 26 H 2.592956 2.172376 3.073658 2.529770 1.104960 27 H 3.797386 2.183520 2.492469 2.515002 1.100956 28 C 3.287953 2.601194 2.854168 3.558921 1.564866 29 H 3.852126 3.485762 3.874494 4.329324 2.171064 30 H 4.205278 3.101058 2.956381 4.054104 2.232143 26 27 28 29 30 26 H 0.000000 27 H 1.764063 0.000000 28 C 2.171271 2.205035 0.000000 29 H 2.342535 2.639944 1.083387 0.000000 30 H 3.075501 2.458690 1.107664 1.744123 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 -0.755360 -0.944273 -0.625233 2 6 0 0.784717 -0.813513 -0.832303 3 6 0 0.669050 0.623539 -0.592354 4 6 0 -0.703695 0.606323 -0.622854 5 1 0 -1.223203 -1.367253 -1.537981 6 1 0 1.004770 -1.229673 -1.809137 7 6 0 1.497523 1.483757 0.277429 8 1 0 1.361130 2.569557 0.145308 9 1 0 1.115672 1.272161 1.317618 10 6 0 2.916722 0.937524 0.282964 11 1 0 3.602088 1.505554 0.908576 12 1 0 3.385548 0.919892 -0.707506 13 6 0 2.640905 -0.482413 0.842956 14 1 0 3.418854 -1.003614 1.373690 15 1 0 1.868314 -0.317995 1.646544 16 6 0 2.205908 -1.345154 -0.273879 17 1 0 2.742493 -0.949333 -1.175308 18 1 0 2.405782 -2.411525 -0.346691 19 6 0 -1.487595 -1.382556 0.617866 20 1 0 -1.515419 -2.477168 0.749356 21 1 0 -0.988225 -0.979413 1.521392 22 6 0 -2.904131 -0.783769 0.436534 23 1 0 -3.293327 -1.072603 -0.562091 24 1 0 -3.603199 -1.217600 1.169245 25 6 0 -2.896572 0.760720 0.511899 26 1 0 -2.579101 1.068151 1.524635 27 1 0 -3.918116 1.149179 0.379039 28 6 0 -1.921024 1.429520 -0.512707 29 1 0 -1.667504 2.420824 -0.156656 30 1 0 -2.395237 1.582636 -1.501948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9070275 0.6676113 0.5737335 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 419.7655432806 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999299 -0.036602 0.005372 0.005818 Ang= -4.29 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) = 0.934489784852E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003472229 0.004326018 -0.014525223 2 6 0.046392960 -0.058700459 0.012541079 3 6 -0.052126108 0.043536058 0.012327665 4 6 0.003671021 -0.005125833 -0.003797628 5 1 -0.000154032 -0.002828191 0.002044348 6 1 -0.011674624 0.004720044 -0.028269592 7 6 0.000018951 0.015236933 -0.008648446 8 1 0.004636418 -0.003213868 -0.005961076 9 1 -0.005137167 0.008940750 0.000992493 10 6 0.008135127 -0.003250424 0.008726694 11 1 0.002581673 0.004172777 0.005097801 12 1 0.000149454 -0.000326888 -0.003863179 13 6 0.011716771 0.000811314 0.030136915 14 1 0.019313402 0.004516977 0.006304933 15 1 0.000623372 -0.011229685 -0.000604467 16 6 -0.041727951 0.006030394 -0.036165694 17 1 0.016941208 -0.009171066 -0.004319026 18 1 -0.008313757 0.000474956 0.015706582 19 6 -0.001685392 0.001171724 0.003248669 20 1 -0.000408450 0.000739860 -0.002076235 21 1 -0.001989599 -0.001025035 0.000711818 22 6 -0.000847092 0.002740740 0.000362835 23 1 -0.001261878 -0.001592366 0.001334667 24 1 0.000564702 0.002322586 0.001470185 25 6 0.006792857 -0.002447924 -0.002938532 26 1 -0.000224699 0.000155597 0.001269419 27 1 -0.000086292 0.000090707 -0.001913775 28 6 -0.000132970 -0.010759483 0.007296892 29 1 0.001667879 0.013480094 0.002311544 30 1 -0.000908014 -0.003796308 0.001198333 ------------------------------------------------------------------- Cartesian Forces: Max 0.058700459 RMS 0.014287532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038510258 RMS 0.006102307 Search for a local minimum. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.03D-02 DEPred=-9.48D-02 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 1.51D+00 DXNew= 1.4270D+00 4.5189D+00 Trust test= 8.47D-01 RLast= 1.51D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00411 0.00508 0.00686 0.00878 0.01004 Eigenvalues --- 0.01331 0.01562 0.01799 0.02178 0.02222 Eigenvalues --- 0.02489 0.02660 0.03127 0.03472 0.03526 Eigenvalues --- 0.03998 0.04379 0.04432 0.04798 0.04864 Eigenvalues --- 0.05009 0.05169 0.05291 0.05521 0.05843 Eigenvalues --- 0.05860 0.05925 0.06113 0.06627 0.06748 Eigenvalues --- 0.06798 0.06935 0.07156 0.07870 0.08206 Eigenvalues --- 0.08245 0.08320 0.08435 0.08503 0.09074 Eigenvalues --- 0.09164 0.09758 0.10271 0.11441 0.11724 Eigenvalues --- 0.12221 0.12452 0.14404 0.15185 0.15838 Eigenvalues --- 0.17698 0.18613 0.21099 0.22518 0.23152 Eigenvalues --- 0.24111 0.26395 0.27575 0.28075 0.28467 Eigenvalues --- 0.28520 0.29206 0.31022 0.31632 0.31886 Eigenvalues --- 0.32070 0.32223 0.32249 0.32377 0.32445 Eigenvalues --- 0.32577 0.32627 0.32873 0.33419 0.33949 Eigenvalues --- 0.34282 0.34348 0.34490 0.35002 0.35472 Eigenvalues --- 0.35910 0.37567 0.45261 0.51459 RFO step: Lambda=-3.17435461D-02 EMin= 4.10605175D-03 Quartic linear search produced a step of 0.05187. Iteration 1 RMS(Cart)= 0.07505178 RMS(Int)= 0.00314292 Iteration 2 RMS(Cart)= 0.00378732 RMS(Int)= 0.00132824 Iteration 3 RMS(Cart)= 0.00000966 RMS(Int)= 0.00132821 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00132821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94689 0.00198 0.00168 0.01472 0.01585 2.96275 R2 2.93183 0.00777 0.00152 0.01192 0.01371 2.94554 R3 2.09657 -0.00025 0.00021 0.00089 0.00110 2.09767 R4 2.84939 0.00529 -0.00152 0.01713 0.01533 2.86471 R5 2.76189 0.03851 -0.00548 0.07872 0.07286 2.83475 R6 2.04913 0.02021 -0.00185 0.03362 0.03178 2.08090 R7 3.05544 -0.00653 -0.04145 -0.02988 -0.07061 2.98483 R8 2.59496 -0.01211 0.00125 -0.01179 -0.01028 2.58467 R9 2.79198 0.01366 0.00010 0.02247 0.02137 2.81335 R10 2.78481 -0.00350 0.00032 -0.00175 -0.00137 2.78344 R11 2.08301 -0.00248 -0.00067 -0.00689 -0.00756 2.07545 R12 2.13177 0.00164 0.00081 0.00308 0.00390 2.13567 R13 2.87370 0.02177 -0.00073 0.03230 0.03184 2.90555 R14 2.05605 0.00665 -0.00090 0.00555 0.00466 2.06071 R15 2.07108 0.00360 -0.00243 -0.00126 -0.00369 2.06739 R16 2.93114 0.01509 -0.00204 0.00925 0.00552 2.93666 R17 2.03401 0.01539 -0.00144 0.01830 0.01686 2.05087 R18 2.12935 -0.00322 -0.00217 -0.01000 -0.01217 2.11718 R19 2.79070 0.03606 -0.00113 0.05583 0.05679 2.84749 R20 2.11883 0.00892 0.00389 0.02166 0.02555 2.14438 R21 2.05485 -0.00172 -0.00074 0.00215 0.00140 2.05626 R22 2.08405 -0.00114 0.00065 -0.00027 0.00038 2.08443 R23 2.09432 -0.00082 -0.00007 -0.00039 -0.00046 2.09386 R24 2.92633 -0.00108 0.00042 0.00133 0.00167 2.92800 R25 2.09764 -0.00015 -0.00016 0.00002 -0.00013 2.09750 R26 2.08193 -0.00008 0.00008 0.00039 0.00047 2.08240 R27 2.92217 -0.00343 -0.00001 -0.00427 -0.00406 2.91810 R28 2.08807 0.00111 -0.00016 0.00193 0.00177 2.08984 R29 2.08051 0.00036 -0.00067 0.00097 0.00030 2.08081 R30 2.95717 -0.00519 0.00135 -0.00262 -0.00095 2.95622 R31 2.04731 0.01363 -0.00250 0.02415 0.02165 2.06895 R32 2.09318 -0.00090 0.00075 0.00009 0.00083 2.09401 A1 1.45404 0.00601 -0.00134 0.01728 0.01583 1.46987 A2 1.91684 0.00020 -0.00163 0.00069 -0.00070 1.91614 A3 2.23121 -0.00238 -0.00085 -0.01522 -0.01662 2.21458 A4 1.97832 0.00010 -0.00109 0.00530 0.00332 1.98165 A5 1.88117 -0.00379 0.00190 -0.00673 -0.00388 1.87729 A6 1.94191 0.00077 0.00227 0.00358 0.00587 1.94779 A7 1.55328 -0.00996 0.00086 -0.02647 -0.02480 1.52848 A8 1.86278 -0.00319 0.00103 0.00524 0.00639 1.86917 A9 2.14280 -0.00478 -0.00016 -0.03956 -0.04310 2.09970 A10 1.91364 0.00205 0.00906 0.02596 0.03232 1.94596 A11 1.57736 0.01119 0.00498 0.09519 0.10206 1.67942 A12 1.63398 -0.00032 0.00133 0.00277 0.00369 1.63767 A13 2.24561 -0.00264 0.00028 -0.00729 -0.00991 2.23570 A14 2.19068 0.00333 0.00020 0.02029 0.02279 2.21347 A15 1.61667 0.00505 -0.00150 0.00479 0.00316 1.61983 A16 2.13046 0.00101 -0.00183 0.00082 -0.00161 2.12885 A17 2.52720 -0.00623 0.00298 -0.00946 -0.00638 2.52082 A18 2.01926 -0.00139 0.00349 0.00163 0.00748 2.02674 A19 1.81710 0.00063 -0.00082 -0.00026 -0.00194 1.81516 A20 1.89265 0.00052 -0.00656 0.00670 -0.00265 1.89000 A21 1.82699 -0.00096 -0.00053 -0.00875 -0.00964 1.81735 A22 2.05980 0.00320 0.00484 0.00403 0.00844 2.06824 A23 1.81849 -0.00260 -0.00094 -0.00608 -0.00518 1.81331 A24 1.98498 -0.00154 0.00250 -0.00128 0.00072 1.98570 A25 1.98418 -0.00414 0.00250 -0.02958 -0.02613 1.95806 A26 1.73573 0.00739 -0.00552 0.05830 0.05204 1.78777 A27 1.83236 0.00238 0.00069 0.01117 0.01135 1.84371 A28 1.96314 -0.00119 -0.00357 -0.01597 -0.01847 1.94466 A29 1.96884 -0.00324 0.00362 -0.02458 -0.02158 1.94727 A30 2.08608 -0.00423 0.00555 -0.01928 -0.01407 2.07201 A31 1.81916 0.00597 -0.00184 0.02658 0.02413 1.84328 A32 1.89036 -0.00648 -0.00214 -0.02427 -0.02698 1.86338 A33 1.78705 -0.00118 0.00067 0.00374 0.00516 1.79221 A34 1.87854 0.01207 -0.01179 0.02527 0.01318 1.89172 A35 2.00713 -0.00703 0.01176 -0.01238 0.00029 2.00742 A36 1.90500 0.00757 -0.00263 0.02519 0.02045 1.92545 A37 1.59770 0.00483 0.01387 0.04457 0.05962 1.65732 A38 2.04980 -0.00174 -0.01233 -0.02857 -0.03713 2.01267 A39 1.83465 -0.00072 -0.00988 -0.00295 -0.01443 1.82022 A40 2.17659 -0.00711 0.01001 -0.02452 -0.01996 2.15663 A41 1.77665 -0.00012 0.00310 0.01300 0.02137 1.79802 A42 1.98128 -0.00032 0.00111 -0.00209 -0.00062 1.98066 A43 1.92578 0.00000 0.00041 0.00227 0.00258 1.92836 A44 1.80831 0.00154 -0.00097 0.01303 0.01166 1.81997 A45 1.84961 0.00050 0.00003 0.00075 0.00067 1.85028 A46 1.95484 -0.00031 -0.00173 -0.00859 -0.01021 1.94463 A47 1.94656 -0.00150 0.00123 -0.00560 -0.00429 1.94227 A48 1.90229 -0.00046 0.00056 0.00204 0.00264 1.90493 A49 1.92868 0.00085 -0.00173 -0.00215 -0.00404 1.92464 A50 1.95631 0.00008 0.00094 0.00076 0.00187 1.95818 A51 1.84770 0.00001 0.00015 -0.00054 -0.00034 1.84736 A52 1.88121 0.00034 -0.00063 0.00350 0.00259 1.88380 A53 1.94335 -0.00084 0.00069 -0.00339 -0.00254 1.94081 A54 1.90072 -0.00019 -0.00059 -0.00229 -0.00274 1.89798 A55 1.91984 -0.00145 0.00082 -0.00176 -0.00099 1.91885 A56 1.98014 0.00293 0.00037 0.00776 0.00799 1.98813 A57 1.85358 0.00076 0.00054 0.00229 0.00280 1.85637 A58 1.87767 -0.00071 -0.00074 -0.00109 -0.00171 1.87597 A59 1.92690 -0.00143 -0.00041 -0.00518 -0.00564 1.92126 A60 1.90199 0.00005 0.00073 0.00303 0.00390 1.90589 A61 1.92025 0.00111 0.00006 0.00738 0.00723 1.92748 A62 1.94348 -0.00017 -0.00224 -0.01158 -0.01386 1.92962 A63 1.89838 -0.00099 0.00105 0.00176 0.00295 1.90133 A64 1.95729 -0.00073 -0.00172 -0.00867 -0.01079 1.94650 A65 1.84129 0.00076 0.00232 0.00877 0.01120 1.85249 A66 3.46692 -0.00791 0.00992 -0.00051 0.00752 3.47444 A67 2.56371 -0.00200 -0.01414 -0.10268 -0.11744 2.44627 D1 0.14679 -0.00345 0.00230 0.00263 0.00405 0.15084 D2 -2.01847 0.00569 0.00202 0.05290 0.05708 -1.96140 D3 2.10945 -0.00129 0.00056 0.01419 0.01302 2.12247 D4 -0.05581 0.00786 0.00028 0.06446 0.06604 0.01023 D5 -1.72690 -0.00301 0.00105 -0.00042 -0.00108 -1.72798 D6 2.39103 0.00613 0.00077 0.04985 0.05195 2.44298 D7 -0.15645 0.00074 -0.00218 -0.00798 -0.00916 -0.16561 D8 3.09466 0.00232 0.00064 0.01648 0.01783 3.11250 D9 -2.05438 -0.00198 0.00025 -0.01605 -0.01517 -2.06955 D10 1.19673 -0.00040 0.00306 0.00842 0.01183 1.20856 D11 2.07170 -0.00026 -0.00327 -0.01927 -0.02208 2.04962 D12 -0.96038 0.00132 -0.00046 0.00519 0.00492 -0.95546 D13 0.85195 0.00075 0.00356 0.00467 0.00846 0.86041 D14 -1.13013 -0.00252 0.00544 -0.03739 -0.03439 -1.16452 D15 -3.04652 -0.00519 -0.00695 -0.06809 -0.07115 -3.11768 D16 2.94741 0.00300 0.00530 0.04174 0.04723 2.99463 D17 0.96533 -0.00026 0.00718 -0.00033 0.00437 0.96970 D18 -0.95106 -0.00294 -0.00521 -0.03102 -0.03239 -0.98346 D19 -1.09092 0.00476 0.00061 0.01462 0.01611 -1.07481 D20 -3.07300 0.00150 0.00249 -0.02744 -0.02674 -3.09975 D21 1.29379 -0.00117 -0.00990 -0.05814 -0.06351 1.23029 D22 -1.40316 0.00173 -0.00182 -0.00259 -0.00430 -1.40747 D23 0.66992 0.00216 -0.00079 -0.00142 -0.00204 0.66787 D24 2.75559 0.00127 0.00031 0.00046 0.00083 2.75642 D25 -3.06834 -0.00223 -0.00127 -0.01404 -0.01549 -3.08383 D26 -0.99526 -0.00179 -0.00024 -0.01287 -0.01323 -1.00849 D27 1.09042 -0.00268 0.00086 -0.01099 -0.01036 1.08005 D28 1.03578 -0.00022 -0.00254 -0.01840 -0.02086 1.01492 D29 3.10886 0.00022 -0.00151 -0.01723 -0.01860 3.09026 D30 -1.08865 -0.00067 -0.00042 -0.01536 -0.01573 -1.10439 D31 -0.16520 0.00256 -0.00259 -0.00477 -0.00640 -0.17159 D32 2.32645 0.00480 -0.00018 0.02571 0.02684 2.35329 D33 1.74310 -0.00902 -0.00081 -0.02454 -0.02233 1.72077 D34 -2.04844 -0.00678 0.00160 0.00593 0.01091 -2.03754 D35 -2.72891 0.00455 0.01155 0.09791 0.11105 -2.61786 D36 -0.23726 0.00680 0.01397 0.12839 0.14428 -0.09298 D37 0.48874 -0.00024 -0.00520 -0.04737 -0.05467 0.43407 D38 -1.37161 -0.00226 0.00046 -0.06404 -0.06597 -1.43758 D39 3.09389 -0.00447 -0.01311 -0.09847 -0.11454 2.97935 D40 2.67473 0.00001 -0.00279 -0.04182 -0.04070 2.63403 D41 0.81438 -0.00201 0.00286 -0.05849 -0.05200 0.76238 D42 -1.00330 -0.00423 -0.01071 -0.09292 -0.10057 -1.10387 D43 0.16621 -0.00290 0.00261 0.00491 0.00645 0.17266 D44 -3.13676 -0.00370 -0.00195 -0.02903 -0.03197 3.11445 D45 -2.35602 -0.00180 0.00029 -0.00919 -0.00812 -2.36414 D46 0.62420 -0.00261 -0.00427 -0.04314 -0.04655 0.57765 D47 2.92910 -0.00893 -0.01034 -0.14168 -0.15036 2.77874 D48 -1.35982 -0.01038 -0.00979 -0.15167 -0.15965 -1.51947 D49 0.56888 -0.01282 -0.01434 -0.15599 -0.16737 0.40151 D50 -1.04852 -0.00832 -0.00684 -0.11313 -0.11941 -1.16793 D51 0.94575 -0.00976 -0.00629 -0.12312 -0.12870 0.81704 D52 2.87445 -0.01221 -0.01084 -0.12744 -0.13642 2.73803 D53 0.68710 0.00097 -0.00163 0.00504 0.00316 0.69026 D54 2.76706 0.00045 0.00011 0.01344 0.01357 2.78062 D55 -1.48100 0.00198 0.00167 0.02183 0.02339 -1.45761 D56 -2.26394 0.00200 0.00366 0.04532 0.04848 -2.21546 D57 -0.18398 0.00148 0.00539 0.05372 0.05888 -0.12510 D58 1.85115 0.00301 0.00695 0.06211 0.06871 1.91986 D59 -3.13244 0.00049 0.00812 0.03749 0.04636 -3.08609 D60 1.05485 0.00164 0.00384 0.04615 0.05047 1.10532 D61 -1.04198 0.00285 0.00161 0.05317 0.05696 -0.98503 D62 0.81132 -0.00111 0.00484 0.02399 0.02953 0.84085 D63 -1.28458 0.00004 0.00056 0.03264 0.03365 -1.25093 D64 2.90178 0.00125 -0.00167 0.03966 0.04014 2.94191 D65 -1.20469 0.00023 0.00363 0.03710 0.04083 -1.16385 D66 2.98261 0.00138 -0.00065 0.04576 0.04495 3.02755 D67 0.88577 0.00258 -0.00287 0.05278 0.05144 0.93721 D68 -2.68217 -0.00010 -0.00293 -0.03085 -0.03379 -2.71596 D69 -0.70203 0.00055 -0.00054 -0.01687 -0.01729 -0.71932 D70 1.44297 -0.00771 0.01115 -0.02908 -0.01779 1.42518 D71 -0.57573 0.00187 -0.00554 -0.00555 -0.01096 -0.58669 D72 1.40442 0.00252 -0.00315 0.00843 0.00554 1.40996 D73 -2.73377 -0.00575 0.00854 -0.00379 0.00504 -2.72873 D74 1.49297 0.00184 -0.00445 -0.01957 -0.02361 1.46937 D75 -2.81006 0.00249 -0.00207 -0.00558 -0.00711 -2.81717 D76 -0.66507 -0.00577 0.00963 -0.01780 -0.00760 -0.67267 D77 -1.14255 0.00229 -0.00735 0.03226 0.02551 -1.11704 D78 0.55187 0.00974 0.00364 0.08830 0.09247 0.64434 D79 2.58349 0.00434 0.00671 0.08769 0.09617 2.67967 D80 2.86249 0.00366 -0.00258 0.05580 0.05267 2.91516 D81 -1.72628 0.01111 0.00841 0.11184 0.11962 -1.60665 D82 0.30535 0.00571 0.01149 0.11124 0.12333 0.42868 D83 0.88384 0.00117 -0.00429 0.04167 0.03751 0.92136 D84 2.57826 0.00862 0.00670 0.09772 0.10447 2.68273 D85 -1.67330 0.00322 0.00977 0.09711 0.10818 -1.56513 D86 0.89847 0.00126 0.00105 0.02156 0.02290 0.92137 D87 2.92198 0.00149 0.00059 0.02088 0.02174 2.94372 D88 -1.18248 0.00109 0.00090 0.01539 0.01676 -1.16572 D89 -1.24356 0.00085 0.00132 0.02050 0.02190 -1.22166 D90 0.77995 0.00107 0.00086 0.01982 0.02073 0.80069 D91 2.95868 0.00068 0.00117 0.01433 0.01575 2.97443 D92 2.96985 0.00143 0.00158 0.02907 0.03064 3.00049 D93 -1.28982 0.00165 0.00112 0.02840 0.02947 -1.26035 D94 0.88891 0.00126 0.00144 0.02290 0.02449 0.91340 D95 -1.11689 -0.00117 -0.00050 -0.01542 -0.01592 -1.13281 D96 3.14159 -0.00117 -0.00127 -0.01588 -0.01716 3.12442 D97 0.97361 -0.00032 -0.00162 -0.01341 -0.01485 0.95876 D98 3.07300 -0.00088 -0.00135 -0.02068 -0.02202 3.05097 D99 1.04829 -0.00087 -0.00212 -0.02114 -0.02327 1.02502 D100 -1.11968 -0.00002 -0.00247 -0.01867 -0.02096 -1.14064 D101 1.05370 -0.00063 -0.00154 -0.02025 -0.02174 1.03196 D102 -0.97100 -0.00062 -0.00231 -0.02071 -0.02299 -0.99400 D103 -3.13898 0.00023 -0.00266 -0.01824 -0.02068 3.12353 D104 -0.65695 -0.00076 0.00155 -0.00020 0.00113 -0.65582 D105 -2.75048 -0.00155 0.00046 -0.01196 -0.01176 -2.76224 D106 1.50298 -0.00144 -0.00206 -0.01878 -0.02102 1.48197 D107 1.44664 0.00034 0.00051 0.00102 0.00149 1.44813 D108 -0.64690 -0.00045 -0.00057 -0.01075 -0.01139 -0.65829 D109 -2.67662 -0.00034 -0.00309 -0.01756 -0.02065 -2.69727 D110 -2.82108 0.00009 0.00051 0.00039 0.00090 -2.82018 D111 1.36858 -0.00070 -0.00057 -0.01138 -0.01199 1.35659 D112 -0.66115 -0.00059 -0.00309 -0.01819 -0.02124 -0.68239 Item Value Threshold Converged? Maximum Force 0.038510 0.000450 NO RMS Force 0.006102 0.000300 NO Maximum Displacement 0.324845 0.001800 NO RMS Displacement 0.075331 0.001200 NO Predicted change in Energy=-2.324338D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757102 -0.912362 -0.630471 2 6 0 0.781737 -0.800370 -0.908832 3 6 0 0.635352 0.685404 -0.762879 4 6 0 -0.731627 0.641634 -0.748939 5 1 0 -1.257965 -1.413956 -1.484711 6 1 0 0.964867 -1.246051 -1.898984 7 6 0 1.505829 1.623875 -0.002648 8 1 0 1.449340 2.680823 -0.295722 9 1 0 1.079993 1.604727 1.044030 10 6 0 2.892767 0.978265 0.151133 11 1 0 3.589647 1.570049 0.745517 12 1 0 3.385540 0.823211 -0.813232 13 6 0 2.558474 -0.371243 0.845420 14 1 0 3.328677 -0.860029 1.433381 15 1 0 1.778689 -0.130405 1.612977 16 6 0 2.114410 -1.319278 -0.238351 17 1 0 2.776106 -1.062334 -1.123685 18 1 0 2.209027 -2.400955 -0.167380 19 6 0 -1.420435 -1.259786 0.687620 20 1 0 -1.438180 -2.342252 0.898888 21 1 0 -0.874891 -0.792593 1.531322 22 6 0 -2.853452 -0.685127 0.557372 23 1 0 -3.314328 -1.064983 -0.378201 24 1 0 -3.489271 -1.055181 1.377805 25 6 0 -2.860028 0.857920 0.498216 26 1 0 -2.490144 1.252157 1.462981 27 1 0 -3.892272 1.225145 0.388335 28 6 0 -1.955208 1.453046 -0.630658 29 1 0 -1.704480 2.488034 -0.376465 30 1 0 -2.489673 1.494854 -1.600449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567817 0.000000 3 C 2.123516 1.500086 0.000000 4 C 1.558714 2.096476 1.367750 0.000000 5 H 1.110039 2.206469 2.917705 2.245850 0.000000 6 H 2.164636 1.101167 2.264914 2.786405 2.267332 7 C 3.456518 2.687461 1.488761 2.554986 4.366175 8 H 4.229826 3.597264 2.205110 3.019986 5.050783 9 H 3.537599 3.112414 2.075518 2.724748 4.579631 10 C 4.184127 2.956944 2.452979 3.749624 5.062340 11 H 5.191333 4.029903 3.433033 4.665700 6.113718 12 H 4.495230 3.070007 2.754098 4.121670 5.197878 13 C 3.669347 2.533446 2.720575 3.793767 4.591511 14 H 4.577752 3.460697 3.803409 4.848049 5.464374 15 H 3.474874 2.793258 2.759974 3.532191 4.523764 16 C 2.926588 1.579503 2.545877 3.493680 3.596566 17 H 3.570618 2.022943 2.787042 3.917670 4.065429 18 H 3.350863 2.269093 3.515208 4.271183 3.837911 19 C 1.515941 2.758493 3.180247 2.480636 2.183846 20 H 2.201679 3.251658 4.028363 3.481110 2.564324 21 H 2.168310 2.949378 3.119081 2.697614 3.103110 22 C 2.420184 3.921433 3.974063 2.822922 2.692002 23 H 2.574168 4.138760 4.337258 3.117745 2.361096 24 H 3.393865 4.851304 4.962326 3.873865 3.647115 25 C 2.971554 4.241717 3.719920 2.476342 3.414678 26 H 3.474352 4.532502 3.878710 2.890971 4.161167 27 H 3.928892 5.256587 4.702764 3.409333 4.172856 28 C 2.651531 3.556141 2.705136 1.472933 3.071686 29 H 3.539031 4.156716 2.978859 2.119994 4.080822 30 H 3.120473 4.055676 3.335043 2.131614 3.160961 6 7 8 9 10 6 H 0.000000 7 C 3.482127 0.000000 8 H 4.269135 1.098282 0.000000 9 H 4.098966 1.130149 1.757650 0.000000 10 C 3.587111 1.537550 2.276372 2.115625 0.000000 11 H 4.670469 2.214711 2.626578 2.527583 1.090478 12 H 3.364574 2.198049 2.732656 3.061982 1.094014 13 C 3.291903 2.409933 3.442019 2.475845 1.554014 14 H 4.103812 3.399225 4.365700 3.359046 2.283309 15 H 3.773705 2.400458 3.413885 1.955137 2.146465 16 C 2.021018 3.014644 4.055419 3.356236 2.456876 17 H 1.978744 3.175854 4.056731 3.832623 2.408903 18 H 2.424911 4.089118 5.139851 4.334480 3.462381 19 C 3.518575 4.165932 4.973024 3.818979 4.888804 20 H 3.847646 5.020968 5.915754 4.684112 5.508364 21 H 3.918844 3.722931 4.561224 3.131481 4.385899 22 C 4.574700 4.964720 5.529142 4.577364 5.995911 23 H 4.545006 5.532171 6.060561 5.334805 6.556149 24 H 5.532913 5.833868 6.414694 5.297612 6.809555 25 C 4.980270 4.460747 4.745942 4.047147 5.764513 26 H 5.429637 4.272475 4.544629 3.611884 5.547224 27 H 5.910198 5.426909 5.578507 5.029655 6.793671 28 C 4.173802 3.521698 3.634635 3.469875 4.933506 29 H 4.835997 3.345533 3.160738 3.248280 4.867488 30 H 4.419902 4.305072 4.315629 4.443855 5.683798 11 12 13 14 15 11 H 0.000000 12 H 1.740439 0.000000 13 C 2.200435 2.204968 0.000000 14 H 2.539004 2.807811 1.085275 0.000000 15 H 2.631274 3.062327 1.120363 1.722518 0.000000 16 C 3.390064 2.556661 1.506825 2.116611 2.225656 17 H 3.329446 2.005759 2.098176 2.623899 3.058211 18 H 4.302136 3.492357 2.295127 2.488073 2.917235 19 C 5.754323 5.448745 4.079966 4.823901 3.516558 20 H 6.372493 6.018287 4.456566 5.020517 3.968682 21 H 5.111915 5.124356 3.526471 4.205250 2.736174 22 C 6.828964 6.563433 5.428669 6.246335 4.783174 23 H 7.474691 6.974436 6.038901 6.888639 5.547706 24 H 7.576457 7.456006 6.109536 6.820967 5.353683 25 C 6.493581 6.381866 5.567007 6.490451 4.872081 26 H 6.130226 6.315758 5.339041 6.190386 4.489644 27 H 7.498376 7.387276 6.661044 7.588291 5.957941 28 C 5.714278 5.380856 5.087256 6.126175 4.634998 29 H 5.489018 5.373146 5.276480 6.310129 4.790257 30 H 6.516697 5.965646 5.911716 6.971570 5.584486 16 17 18 19 20 16 C 0.000000 17 H 1.134759 0.000000 18 H 1.088125 1.740116 0.000000 19 C 3.654598 4.575016 3.899523 0.000000 20 H 3.867905 4.846566 3.800328 1.103032 0.000000 21 H 3.513554 4.522345 3.870784 1.108025 1.765986 22 C 5.070994 5.887289 5.394259 1.549431 2.205831 23 H 5.436490 6.135890 5.686538 2.181915 2.604285 24 H 5.838061 6.746293 6.055519 2.190503 2.468378 25 C 5.479759 6.171220 6.062887 2.567680 3.524668 26 H 5.541545 6.307226 6.171346 2.838190 3.787427 27 H 6.553400 7.210134 7.119218 3.517731 4.359994 28 C 4.939785 5.381037 5.692874 3.063217 4.124453 29 H 5.394314 5.765337 6.265897 3.906292 5.002909 30 H 5.565270 5.873240 6.269673 3.737187 4.698479 21 22 23 24 25 21 H 0.000000 22 C 2.207902 0.000000 23 H 3.109875 1.109952 0.000000 24 H 2.632015 1.101960 1.764726 0.000000 25 C 2.780696 1.544194 2.161492 2.197630 0.000000 26 H 2.606667 2.169145 3.072193 2.515813 1.105898 27 H 3.805558 2.181022 2.483200 2.518203 1.101115 28 C 3.299112 2.605770 2.872527 3.560685 1.564363 29 H 3.884634 3.501591 3.900710 4.337893 2.181199 30 H 4.200943 3.088825 2.954101 4.046217 2.224239 26 27 28 29 30 26 H 0.000000 27 H 1.766793 0.000000 28 C 2.170216 2.200568 0.000000 29 H 2.351217 2.639364 1.094842 0.000000 30 H 3.073029 2.448527 1.108104 1.760986 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 -0.731120 -0.919813 -0.687129 2 6 0 0.812695 -0.778322 -0.920936 3 6 0 0.657812 0.685543 -0.632206 4 6 0 -0.708992 0.638329 -0.651159 5 1 0 -1.212424 -1.335473 -1.596942 6 1 0 1.017825 -1.123786 -1.946190 7 6 0 1.508959 1.545844 0.234882 8 1 0 1.454584 2.626463 0.046392 9 1 0 1.061741 1.422764 1.265457 10 6 0 2.894829 0.890523 0.353109 11 1 0 3.577120 1.421911 1.017375 12 1 0 3.407922 0.832239 -0.611362 13 6 0 2.551336 -0.521481 0.903757 14 1 0 3.311085 -1.064629 1.456563 15 1 0 1.755025 -0.358885 1.674902 16 6 0 2.133205 -1.358651 -0.277274 17 1 0 2.812025 -1.014470 -1.118951 18 1 0 2.230363 -2.441892 -0.311399 19 6 0 -1.420149 -1.396751 0.576139 20 1 0 -1.438214 -2.494812 0.679175 21 1 0 -0.893831 -1.014208 1.473006 22 6 0 -2.852309 -0.814435 0.473364 23 1 0 -3.292412 -1.100857 -0.504523 24 1 0 -3.503502 -1.264725 1.239853 25 6 0 -2.863405 0.726902 0.566595 26 1 0 -2.514928 1.024602 1.573049 27 1 0 -3.894526 1.101457 0.471977 28 6 0 -1.937758 1.432060 -0.478949 29 1 0 -1.696167 2.437320 -0.118721 30 1 0 -2.452298 1.568496 -1.450817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8393288 0.6805311 0.5851288 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 419.4812847644 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.008171 0.000009 -0.000277 Ang= -0.94 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) = 0.663954406986E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003718373 0.006784003 -0.014759451 2 6 0.029135053 -0.031284581 0.011461511 3 6 -0.035724959 0.023278193 0.013514017 4 6 0.006182595 -0.010702825 -0.000325823 5 1 -0.000152395 -0.001800866 0.003446780 6 1 -0.008238220 0.008243259 -0.014810866 7 6 0.001546419 -0.001243335 -0.003024260 8 1 0.005878413 -0.003575496 -0.006499456 9 1 -0.002783243 0.007661232 -0.002086051 10 6 -0.000582946 -0.001282964 0.008763649 11 1 0.000592260 0.004623528 0.003640542 12 1 0.001942939 0.000343461 -0.004793194 13 6 0.001706452 -0.003869002 0.013973923 14 1 0.013646224 0.004855249 0.002351443 15 1 -0.000407342 -0.009066199 -0.002644485 16 6 -0.024173627 0.014405895 -0.030103629 17 1 0.009167013 -0.010879235 0.003398230 18 1 -0.006035528 0.001764816 0.014117881 19 6 -0.001087958 0.002072187 -0.000812737 20 1 0.000257370 0.000855722 -0.002406280 21 1 -0.001506276 -0.000910640 0.000021424 22 6 0.000722540 0.001839244 -0.000926175 23 1 -0.000564433 -0.001525977 0.001312079 24 1 0.000453355 0.002178680 0.001356197 25 6 0.007329037 -0.000480145 -0.002325558 26 1 -0.000434141 0.000199837 0.001014348 27 1 -0.000295129 0.000165313 -0.001539640 28 6 0.000355300 -0.007676073 0.006736635 29 1 0.000170036 0.007216853 0.000709730 30 1 -0.000817184 -0.002190134 0.001239217 ------------------------------------------------------------------- Cartesian Forces: Max 0.035724959 RMS 0.009429476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015114560 RMS 0.003502108 Search for a local minimum. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.71D-02 DEPred=-2.32D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.36D-01 DXNew= 2.4000D+00 1.9075D+00 Trust test= 1.16D+00 RLast= 6.36D-01 DXMaxT set to 1.91D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.00505 0.00674 0.00825 0.01027 Eigenvalues --- 0.01348 0.01622 0.01816 0.02197 0.02321 Eigenvalues --- 0.02482 0.02677 0.03155 0.03375 0.03442 Eigenvalues --- 0.03988 0.04349 0.04481 0.04597 0.04824 Eigenvalues --- 0.04981 0.05173 0.05268 0.05515 0.05799 Eigenvalues --- 0.05877 0.05957 0.06042 0.06487 0.06688 Eigenvalues --- 0.06826 0.07026 0.07491 0.07704 0.07929 Eigenvalues --- 0.08164 0.08231 0.08345 0.08493 0.08564 Eigenvalues --- 0.09113 0.09319 0.10005 0.11489 0.11709 Eigenvalues --- 0.12252 0.12596 0.14116 0.15066 0.15653 Eigenvalues --- 0.17917 0.18472 0.20702 0.21668 0.23244 Eigenvalues --- 0.23849 0.26580 0.27526 0.28299 0.28434 Eigenvalues --- 0.28534 0.29200 0.31180 0.31646 0.31904 Eigenvalues --- 0.32066 0.32225 0.32268 0.32386 0.32443 Eigenvalues --- 0.32571 0.32628 0.32881 0.33230 0.33947 Eigenvalues --- 0.34053 0.34289 0.34492 0.35239 0.35434 Eigenvalues --- 0.35725 0.37680 0.41313 0.47511 RFO step: Lambda=-2.58692842D-02 EMin= 3.97813974D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14221730 RMS(Int)= 0.03698539 Iteration 2 RMS(Cart)= 0.05921157 RMS(Int)= 0.00726740 Iteration 3 RMS(Cart)= 0.00281758 RMS(Int)= 0.00685722 Iteration 4 RMS(Cart)= 0.00002786 RMS(Int)= 0.00685720 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00685720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96275 -0.00330 0.03171 -0.02839 0.00237 2.96511 R2 2.94554 -0.00225 0.02742 -0.05535 -0.02758 2.91796 R3 2.09767 -0.00177 0.00219 -0.01181 -0.00961 2.08806 R4 2.86471 -0.00121 0.03065 -0.04091 -0.01110 2.85361 R5 2.83475 0.01511 0.14571 -0.08557 0.05688 2.89163 R6 2.08090 0.00861 0.06355 -0.02710 0.03645 2.11736 R7 2.98483 -0.00740 -0.14122 -0.05791 -0.18995 2.79487 R8 2.58467 -0.01252 -0.02056 -0.02314 -0.04534 2.53933 R9 2.81335 0.00165 0.04274 -0.04410 -0.00925 2.80410 R10 2.78344 -0.00327 -0.00275 -0.00715 -0.00945 2.77399 R11 2.07545 -0.00201 -0.01511 -0.00366 -0.01877 2.05668 R12 2.13567 -0.00101 0.00780 -0.01456 -0.00676 2.12891 R13 2.90555 0.00576 0.06369 -0.06173 -0.00124 2.90431 R14 2.06071 0.00487 0.00931 0.00401 0.01332 2.07403 R15 2.06739 0.00505 -0.00738 0.01915 0.01177 2.07915 R16 2.93666 0.00651 0.01104 -0.01381 -0.00848 2.92818 R17 2.05087 0.00877 0.03373 -0.00768 0.02604 2.07692 R18 2.11718 -0.00348 -0.02434 -0.01012 -0.03446 2.08272 R19 2.84749 0.01395 0.11357 -0.06673 0.05957 2.90705 R20 2.14438 0.00023 0.05110 -0.03300 0.01810 2.16249 R21 2.05626 -0.00136 0.00281 -0.00048 0.00233 2.05859 R22 2.08443 -0.00130 0.00076 -0.00376 -0.00300 2.08143 R23 2.09386 -0.00111 -0.00091 -0.00414 -0.00505 2.08881 R24 2.92800 -0.00257 0.00334 -0.01325 -0.01039 2.91761 R25 2.09750 -0.00035 -0.00027 -0.00168 -0.00195 2.09556 R26 2.08240 0.00002 0.00094 0.00058 0.00152 2.08393 R27 2.91810 -0.00285 -0.00813 -0.00517 -0.01301 2.90509 R28 2.08984 0.00081 0.00355 0.00074 0.00428 2.09412 R29 2.08081 0.00049 0.00060 0.00184 0.00244 2.08325 R30 2.95622 -0.00625 -0.00190 -0.02539 -0.02640 2.92981 R31 2.06895 0.00703 0.04329 -0.01790 0.02539 2.09434 R32 2.09401 -0.00077 0.00166 -0.00106 0.00060 2.09461 A1 1.46987 0.00292 0.03166 -0.00981 0.02197 1.49184 A2 1.91614 0.00176 -0.00141 0.03412 0.03269 1.94883 A3 2.21458 -0.00263 -0.03325 -0.03072 -0.06736 2.14723 A4 1.98165 0.00078 0.00664 0.02631 0.02839 2.01004 A5 1.87729 -0.00223 -0.00776 -0.00592 -0.01071 1.86659 A6 1.94779 0.00000 0.01175 -0.00890 0.00451 1.95229 A7 1.52848 -0.00556 -0.04961 0.01224 -0.03627 1.49221 A8 1.86917 -0.00345 0.01278 -0.01672 0.00024 1.86941 A9 2.09970 -0.00429 -0.08619 -0.03651 -0.13834 1.96137 A10 1.94596 0.00117 0.06465 0.01545 0.06143 2.00739 A11 1.67942 0.00778 0.20413 0.02905 0.24202 1.92144 A12 1.63767 -0.00002 0.00738 0.00194 0.01028 1.64795 A13 2.23570 -0.00245 -0.01982 0.00047 -0.03819 2.19751 A14 2.21347 0.00274 0.04559 0.01610 0.07292 2.28639 A15 1.61983 0.00342 0.00633 0.00307 0.00798 1.62781 A16 2.12885 0.00176 -0.00323 0.01057 0.00481 2.13366 A17 2.52082 -0.00534 -0.01276 -0.01418 -0.02651 2.49431 A18 2.02674 -0.00088 0.01497 -0.01100 0.01799 2.04473 A19 1.81516 -0.00045 -0.00387 0.01276 0.00689 1.82204 A20 1.89000 0.00288 -0.00530 0.02134 -0.00371 1.88629 A21 1.81735 0.00016 -0.01929 0.01437 -0.00751 1.80984 A22 2.06824 -0.00134 0.01688 -0.05412 -0.03871 2.02953 A23 1.81331 -0.00049 -0.01036 0.03101 0.03353 1.84684 A24 1.98570 -0.00215 0.00145 -0.02660 -0.02709 1.95861 A25 1.95806 -0.00141 -0.05225 0.00373 -0.04639 1.91167 A26 1.78777 0.00248 0.10408 -0.01747 0.08608 1.87385 A27 1.84371 0.00107 0.02271 -0.00098 0.02011 1.86382 A28 1.94466 0.00192 -0.03695 0.03699 0.00552 1.95019 A29 1.94727 -0.00201 -0.04315 0.00550 -0.04189 1.90538 A30 2.07201 -0.00461 -0.02814 -0.03724 -0.06524 2.00677 A31 1.84328 0.00463 0.04825 0.01739 0.06627 1.90956 A32 1.86338 -0.00307 -0.05396 0.01815 -0.03667 1.82671 A33 1.79221 0.00038 0.01031 0.02666 0.03852 1.83073 A34 1.89172 0.00848 0.02635 0.00932 0.03214 1.92386 A35 2.00742 -0.00659 0.00058 -0.03945 -0.03715 1.97026 A36 1.92545 0.00371 0.04090 -0.01298 0.01686 1.94231 A37 1.65732 0.00478 0.11924 0.07044 0.19043 1.84776 A38 2.01267 0.00066 -0.07427 0.01859 -0.04949 1.96317 A39 1.82022 -0.00077 -0.02887 0.00260 -0.04316 1.77706 A40 2.15663 -0.00588 -0.03992 -0.04781 -0.11000 2.04663 A41 1.79802 -0.00027 0.04274 0.00537 0.06589 1.86390 A42 1.98066 -0.00099 -0.00124 -0.01813 -0.01809 1.96256 A43 1.92836 -0.00016 0.00516 -0.00551 -0.00077 1.92760 A44 1.81997 0.00152 0.02332 0.01578 0.03806 1.85803 A45 1.85028 0.00058 0.00135 0.00375 0.00467 1.85495 A46 1.94463 0.00041 -0.02042 0.01123 -0.00900 1.93563 A47 1.94227 -0.00145 -0.00857 -0.00776 -0.01606 1.92621 A48 1.90493 -0.00038 0.00527 -0.00176 0.00364 1.90857 A49 1.92464 0.00105 -0.00808 0.00193 -0.00677 1.91787 A50 1.95818 -0.00073 0.00374 -0.00465 -0.00059 1.95759 A51 1.84736 -0.00003 -0.00069 0.00306 0.00255 1.84991 A52 1.88380 0.00087 0.00517 0.01293 0.01717 1.90096 A53 1.94081 -0.00074 -0.00508 -0.01066 -0.01513 1.92568 A54 1.89798 0.00019 -0.00548 0.00807 0.00317 1.90115 A55 1.91885 -0.00062 -0.00197 -0.00029 -0.00237 1.91648 A56 1.98813 0.00095 0.01598 -0.01235 0.00274 1.99087 A57 1.85637 0.00031 0.00560 0.00032 0.00580 1.86218 A58 1.87597 0.00004 -0.00341 0.00931 0.00645 1.88242 A59 1.92126 -0.00086 -0.01129 -0.00382 -0.01514 1.90612 A60 1.90589 -0.00046 0.00781 -0.00620 0.00257 1.90846 A61 1.92748 0.00102 0.01445 0.00365 0.01724 1.94472 A62 1.92962 0.00038 -0.02772 0.01003 -0.01801 1.91162 A63 1.90133 -0.00082 0.00590 -0.00323 0.00294 1.90427 A64 1.94650 -0.00034 -0.02158 -0.00079 -0.02382 1.92268 A65 1.85249 0.00025 0.02240 -0.00339 0.01941 1.87190 A66 3.47444 -0.00439 0.01504 0.02768 0.02516 3.49960 A67 2.44627 -0.00044 -0.23488 -0.00924 -0.24154 2.20473 D1 0.15084 -0.00281 0.00810 -0.01917 -0.01359 0.13725 D2 -1.96140 0.00403 0.11415 0.01754 0.14309 -1.81831 D3 2.12247 -0.00089 0.02603 0.00686 0.02738 2.14985 D4 0.01023 0.00596 0.13209 0.04356 0.18405 0.19429 D5 -1.72798 -0.00186 -0.00215 -0.00024 -0.00747 -1.73545 D6 2.44298 0.00498 0.10390 0.03646 0.14921 2.59218 D7 -0.16561 0.00140 -0.01833 0.02452 0.00940 -0.15621 D8 3.11250 0.00278 0.03567 0.02906 0.06925 -3.10144 D9 -2.06955 -0.00180 -0.03034 -0.00970 -0.03851 -2.10806 D10 1.20856 -0.00043 0.02365 -0.00515 0.02133 1.22989 D11 2.04962 -0.00068 -0.04417 -0.01168 -0.05571 1.99390 D12 -0.95546 0.00069 0.00983 -0.00713 0.00413 -0.95133 D13 0.86041 -0.00008 0.01693 -0.04082 -0.02242 0.83799 D14 -1.16452 -0.00265 -0.06878 -0.09086 -0.17887 -1.34339 D15 -3.11768 -0.00536 -0.14231 -0.11326 -0.24400 2.92151 D16 2.99463 0.00241 0.09445 0.00189 0.10182 3.09645 D17 0.96970 -0.00016 0.00874 -0.04814 -0.05462 0.91508 D18 -0.98346 -0.00287 -0.06478 -0.07054 -0.11975 -1.10321 D19 -1.07481 0.00279 0.03222 -0.02483 0.01203 -1.06278 D20 -3.09975 0.00022 -0.05348 -0.07486 -0.14442 3.03902 D21 1.23029 -0.00249 -0.12701 -0.09726 -0.20955 1.02074 D22 -1.40747 0.00044 -0.00860 -0.02430 -0.03250 -1.43997 D23 0.66787 0.00041 -0.00409 -0.03547 -0.03900 0.62888 D24 2.75642 -0.00051 0.00165 -0.03835 -0.03621 2.72021 D25 -3.08383 -0.00058 -0.03098 0.00546 -0.02686 -3.11069 D26 -1.00849 -0.00061 -0.02647 -0.00571 -0.03335 -1.04184 D27 1.08005 -0.00154 -0.02073 -0.00860 -0.03056 1.04949 D28 1.01492 0.00001 -0.04172 -0.01771 -0.05826 0.95665 D29 3.09026 -0.00003 -0.03721 -0.02889 -0.06476 3.02550 D30 -1.10439 -0.00095 -0.03147 -0.03177 -0.06197 -1.16635 D31 -0.17159 0.00245 -0.01279 0.02371 0.01374 -0.15785 D32 2.35329 0.00426 0.05368 0.05547 0.11162 2.46490 D33 1.72077 -0.00557 -0.04466 0.00607 -0.01702 1.70375 D34 -2.03754 -0.00375 0.02181 0.03783 0.08085 -1.95669 D35 -2.61786 0.00289 0.22209 0.03295 0.25528 -2.36258 D36 -0.09298 0.00470 0.28856 0.06471 0.35315 0.26017 D37 0.43407 0.00005 -0.10934 -0.03049 -0.14541 0.28866 D38 -1.43758 -0.00186 -0.13194 -0.05985 -0.19068 -1.62826 D39 2.97935 -0.00420 -0.22909 -0.10697 -0.35386 2.62549 D40 2.63403 -0.00001 -0.08140 -0.04967 -0.10836 2.52568 D41 0.76238 -0.00192 -0.10400 -0.07903 -0.15363 0.60875 D42 -1.10387 -0.00425 -0.20115 -0.12615 -0.31680 -1.42067 D43 0.17266 -0.00254 0.01291 -0.02214 -0.01247 0.16019 D44 3.11445 -0.00283 -0.06395 -0.02349 -0.08983 3.02462 D45 -2.36414 -0.00156 -0.01624 -0.04503 -0.05609 -2.42023 D46 0.57765 -0.00185 -0.09310 -0.04638 -0.13344 0.44420 D47 2.77874 -0.00713 -0.30071 -0.12567 -0.41829 2.36045 D48 -1.51947 -0.00766 -0.31930 -0.10533 -0.41397 -1.93344 D49 0.40151 -0.00729 -0.33474 -0.05666 -0.37460 0.02691 D50 -1.16793 -0.00661 -0.23881 -0.09147 -0.32752 -1.49544 D51 0.81704 -0.00713 -0.25740 -0.07113 -0.32320 0.49384 D52 2.73803 -0.00677 -0.27284 -0.02246 -0.28383 2.45419 D53 0.69026 0.00124 0.00632 0.02846 0.03393 0.72419 D54 2.78062 0.00056 0.02713 0.02282 0.05005 2.83068 D55 -1.45761 0.00173 0.04678 0.02702 0.07336 -1.38425 D56 -2.21546 0.00181 0.09696 0.03161 0.12696 -2.08850 D57 -0.12510 0.00113 0.11777 0.02597 0.14309 0.01799 D58 1.91986 0.00230 0.13741 0.03017 0.16639 2.08625 D59 -3.08609 0.00024 0.09271 0.02275 0.11920 -2.96689 D60 1.10532 0.00145 0.10094 0.04050 0.14411 1.24942 D61 -0.98503 0.00304 0.11392 0.04257 0.16758 -0.81744 D62 0.84085 -0.00022 0.05907 0.07074 0.13395 0.97480 D63 -1.25093 0.00098 0.06729 0.08848 0.15887 -1.09207 D64 2.94191 0.00257 0.08027 0.09055 0.18234 3.12425 D65 -1.16385 0.00063 0.08167 0.05900 0.14060 -1.02325 D66 3.02755 0.00184 0.08989 0.07674 0.16552 -3.09011 D67 0.93721 0.00343 0.10287 0.07882 0.18899 1.12620 D68 -2.71596 0.00041 -0.06758 -0.00665 -0.07488 -2.79084 D69 -0.71932 0.00171 -0.03458 0.01915 -0.01735 -0.73667 D70 1.42518 -0.00512 -0.03558 -0.00806 -0.04603 1.37914 D71 -0.58669 0.00031 -0.02192 -0.03003 -0.04953 -0.63622 D72 1.40996 0.00161 0.01108 -0.00423 0.00799 1.41795 D73 -2.72873 -0.00522 0.01008 -0.03144 -0.02069 -2.74942 D74 1.46937 0.00160 -0.04721 -0.00350 -0.04795 1.42142 D75 -2.81717 0.00289 -0.01421 0.02231 0.00957 -2.80760 D76 -0.67267 -0.00393 -0.01521 -0.00490 -0.01911 -0.69178 D77 -1.11704 0.00073 0.05102 0.00133 0.05574 -1.06129 D78 0.64434 0.00696 0.18493 0.07679 0.25640 0.90074 D79 2.67967 0.00229 0.19235 0.05678 0.24735 2.92702 D80 2.91516 0.00294 0.10534 0.02927 0.13959 3.05475 D81 -1.60665 0.00917 0.23925 0.10472 0.34025 -1.26641 D82 0.42868 0.00450 0.24666 0.08471 0.33120 0.75988 D83 0.92136 0.00064 0.07503 0.01260 0.09259 1.01395 D84 2.68273 0.00687 0.20894 0.08806 0.29325 2.97598 D85 -1.56513 0.00220 0.21635 0.06805 0.28420 -1.28092 D86 0.92137 0.00098 0.04580 0.01827 0.06512 0.98649 D87 2.94372 0.00132 0.04347 0.02203 0.06646 3.01018 D88 -1.16572 0.00061 0.03351 0.00620 0.04147 -1.12425 D89 -1.22166 0.00099 0.04380 0.02401 0.06809 -1.15357 D90 0.80069 0.00133 0.04147 0.02777 0.06944 0.87012 D91 2.97443 0.00062 0.03151 0.01193 0.04445 3.01888 D92 3.00049 0.00095 0.06127 0.01705 0.07823 3.07872 D93 -1.26035 0.00128 0.05894 0.02081 0.07957 -1.18078 D94 0.91340 0.00057 0.04898 0.00498 0.05458 0.96798 D95 -1.13281 -0.00084 -0.03183 -0.00825 -0.04005 -1.17286 D96 3.12442 -0.00097 -0.03433 -0.01307 -0.04751 3.07691 D97 0.95876 -0.00005 -0.02970 0.00131 -0.02777 0.93100 D98 3.05097 -0.00050 -0.04405 -0.01177 -0.05577 2.99521 D99 1.02502 -0.00063 -0.04654 -0.01660 -0.06322 0.96179 D100 -1.14064 0.00029 -0.04191 -0.00222 -0.04348 -1.18412 D101 1.03196 -0.00056 -0.04349 -0.01721 -0.06046 0.97150 D102 -0.99400 -0.00069 -0.04599 -0.02204 -0.06792 -1.06192 D103 3.12353 0.00023 -0.04136 -0.00766 -0.04818 3.07535 D104 -0.65582 -0.00077 0.00226 -0.01894 -0.01755 -0.67337 D105 -2.76224 -0.00123 -0.02352 -0.01767 -0.04210 -2.80434 D106 1.48197 -0.00083 -0.04203 -0.01107 -0.05365 1.42832 D107 1.44813 0.00009 0.00299 -0.00999 -0.00722 1.44091 D108 -0.65829 -0.00038 -0.02279 -0.00872 -0.03176 -0.69005 D109 -2.69727 0.00002 -0.04130 -0.00212 -0.04332 -2.74059 D110 -2.82018 0.00003 0.00180 -0.00644 -0.00474 -2.82492 D111 1.35659 -0.00044 -0.02398 -0.00516 -0.02929 1.32730 D112 -0.68239 -0.00004 -0.04249 0.00143 -0.04084 -0.72323 Item Value Threshold Converged? Maximum Force 0.015115 0.000450 NO RMS Force 0.003502 0.000300 NO Maximum Displacement 0.904458 0.001800 NO RMS Displacement 0.192838 0.001200 NO Predicted change in Energy=-3.422463D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695325 -0.871551 -0.779491 2 6 0 0.840380 -0.723286 -1.065157 3 6 0 0.610129 0.776158 -0.864874 4 6 0 -0.729057 0.671406 -0.828940 5 1 0 -1.217457 -1.379822 -1.610127 6 1 0 1.002752 -0.989942 -2.141241 7 6 0 1.532052 1.714040 -0.177634 8 1 0 1.715940 2.672347 -0.659648 9 1 0 0.992547 1.992015 0.771487 10 6 0 2.774722 0.924234 0.262843 11 1 0 3.422310 1.507521 0.929906 12 1 0 3.378297 0.665781 -0.620010 13 6 0 2.278800 -0.378633 0.939328 14 1 0 3.010528 -0.867149 1.598003 15 1 0 1.420079 -0.149044 1.590920 16 6 0 1.911097 -1.308705 -0.229548 17 1 0 2.860970 -1.271242 -0.866611 18 1 0 1.730408 -2.357108 0.004759 19 6 0 -1.246534 -1.281011 0.565431 20 1 0 -1.234647 -2.372852 0.710090 21 1 0 -0.633724 -0.853788 1.380136 22 6 0 -2.688002 -0.732053 0.632888 23 1 0 -3.269539 -1.119739 -0.228053 24 1 0 -3.192521 -1.112898 1.536499 25 6 0 -2.725085 0.804606 0.607924 26 1 0 -2.276644 1.190268 1.545042 27 1 0 -3.770920 1.152787 0.590602 28 6 0 -1.957262 1.436376 -0.581625 29 1 0 -1.733761 2.496282 -0.347255 30 1 0 -2.589135 1.427245 -1.492257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569069 0.000000 3 C 2.103912 1.530183 0.000000 4 C 1.544118 2.112841 1.343758 0.000000 5 H 1.104952 2.227718 2.922965 2.248628 0.000000 6 H 2.179873 1.120458 2.214130 2.735210 2.315906 7 C 3.465360 2.684523 1.483868 2.573693 4.379933 8 H 4.288097 3.530066 2.204647 3.163927 5.091984 9 H 3.668032 3.281658 2.074182 2.696163 4.682467 10 C 4.043826 2.866982 2.445227 3.678638 4.975358 11 H 5.053409 3.952612 3.415332 4.585464 6.026273 12 H 4.356974 2.927232 2.781168 4.112669 5.126966 13 C 3.470263 2.491144 2.715355 3.643701 4.441387 14 H 4.402936 3.438410 3.811579 4.716111 5.332053 15 H 3.258189 2.778588 2.746442 3.338809 4.326444 16 C 2.699440 1.478984 2.538269 3.354180 3.420367 17 H 3.579745 2.102964 3.042718 4.082107 4.147068 18 H 2.950612 2.146217 3.439280 3.989477 3.500408 19 C 1.510067 2.706490 3.118480 2.454381 2.177995 20 H 2.182573 3.190346 3.974919 3.448441 2.523849 21 H 2.160578 2.858229 3.040389 2.686135 3.091785 22 C 2.446433 3.915726 3.923730 2.818529 2.759207 23 H 2.644288 4.212998 4.364836 3.165962 2.487732 24 H 3.414388 4.815049 4.878040 3.853270 3.724698 25 C 2.975625 4.224475 3.646038 2.463015 3.458961 26 H 3.486419 4.493403 3.783206 2.880978 4.205037 27 H 3.928662 5.246454 4.631831 3.391129 4.216336 28 C 2.637833 3.567176 2.666011 1.467934 3.088058 29 H 3.550701 4.184161 2.953063 2.138135 4.109209 30 H 3.062518 4.070476 3.324577 2.114514 3.126503 6 7 8 9 10 6 H 0.000000 7 C 3.383404 0.000000 8 H 4.014488 1.088350 0.000000 9 H 4.168471 1.126573 1.741923 0.000000 10 C 3.547332 1.536894 2.242300 2.138930 0.000000 11 H 4.639345 2.200539 2.606761 2.482655 1.097528 12 H 3.270898 2.168679 2.606014 3.063815 1.100241 13 C 3.389970 2.486869 3.490275 2.702330 1.549527 14 H 4.245961 3.464291 4.393288 3.595858 2.246622 15 H 3.848414 2.571265 3.621165 2.332035 2.179626 16 C 2.140390 3.046860 4.008971 3.569391 2.444241 17 H 2.270855 3.339554 4.111669 4.101611 2.470469 18 H 2.646496 4.080056 5.073171 4.477408 3.453173 19 C 3.531300 4.152471 5.089805 3.970976 4.596212 20 H 3.879238 5.014515 6.003014 4.900636 5.210168 21 H 3.885446 3.702833 4.702687 3.333738 4.003400 22 C 4.624280 4.944610 5.714481 4.581070 5.720277 23 H 4.682906 5.575672 6.278630 5.370985 6.399367 24 H 5.580430 5.766403 6.576026 5.266927 6.432736 25 C 4.967401 4.423503 4.981756 3.906083 5.511920 26 H 5.394111 4.212851 4.795617 3.453809 5.218343 27 H 5.902728 5.387643 5.829050 4.840211 6.557827 28 C 4.132929 3.523580 3.876354 3.292571 4.833952 29 H 4.781281 3.362470 3.468289 2.989754 4.813520 30 H 4.377856 4.335281 4.558200 4.274571 5.666071 11 12 13 14 15 11 H 0.000000 12 H 1.764286 0.000000 13 C 2.205738 2.175139 0.000000 14 H 2.500995 2.721160 1.099057 0.000000 15 H 2.681432 3.063783 1.102127 1.745065 0.000000 16 C 3.399886 2.490729 1.538346 2.177995 2.213597 17 H 3.356203 2.020023 2.096923 2.501995 3.061854 18 H 4.319003 3.499105 2.255774 2.529251 2.736377 19 C 5.450400 5.156000 3.658151 4.400008 3.073078 20 H 6.065712 5.681700 4.046452 4.590974 3.573339 21 H 4.714860 4.733496 2.983770 3.650783 2.181560 22 C 6.514585 6.350092 4.988781 5.781257 4.258410 23 H 7.281772 6.894595 5.718049 6.545038 5.122834 24 H 7.140766 7.140719 5.552577 6.208219 4.712542 25 C 6.195823 6.227228 5.152548 6.055764 4.365560 26 H 5.740829 6.077903 4.855967 5.673620 3.932128 27 H 7.209960 7.267328 6.250278 7.147240 5.444435 28 C 5.588344 5.391056 4.853018 5.893721 4.317400 29 H 5.403134 5.436752 5.101086 6.132290 4.549833 30 H 6.481573 6.078724 5.733288 6.794864 5.297591 16 17 18 19 20 16 C 0.000000 17 H 1.144339 0.000000 18 H 1.089357 1.793478 0.000000 19 C 3.256285 4.349992 3.214736 0.000000 20 H 3.451237 4.524777 3.047834 1.101446 0.000000 21 H 3.045348 4.175527 3.121019 1.105351 1.765680 22 C 4.714661 5.773240 4.749494 1.543934 2.193267 23 H 5.184081 6.165537 5.156041 2.179030 2.567331 24 H 5.404088 6.514964 5.303727 2.181306 2.470568 25 C 5.163489 6.139006 5.496513 2.556896 3.511137 26 H 5.189529 6.186290 5.568916 2.850963 3.805092 27 H 6.246351 7.209809 6.551884 3.506641 4.344777 28 C 4.756430 5.534236 5.322902 3.033985 4.086676 29 H 5.270367 5.964521 5.973255 3.916418 5.007550 30 H 5.415897 6.113665 5.934715 3.656680 4.596272 21 22 23 24 25 21 H 0.000000 22 C 2.189350 0.000000 23 H 3.099116 1.108921 0.000000 24 H 2.576631 1.102766 1.766245 0.000000 25 C 2.778555 1.537309 2.167577 2.181185 0.000000 26 H 2.627650 2.167155 3.076661 2.478603 1.108163 27 H 3.806797 2.174195 2.466973 2.522418 1.102407 28 C 3.293192 2.590581 2.894963 3.537105 1.550391 29 H 3.926440 3.506195 3.930449 4.324660 2.181022 30 H 4.156608 3.031268 2.923746 3.998720 2.194749 26 27 28 29 30 26 H 0.000000 27 H 1.773477 0.000000 28 C 2.164552 2.178048 0.000000 29 H 2.362452 2.614302 1.108279 0.000000 30 H 3.062515 2.410446 1.108422 1.784807 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 -0.673254 -0.839911 -0.842087 2 6 0 0.871473 -0.677106 -1.064100 3 6 0 0.650286 0.787487 -0.680036 4 6 0 -0.690345 0.697056 -0.694637 5 1 0 -1.176063 -1.230953 -1.744964 6 1 0 1.062343 -0.806430 -2.160580 7 6 0 1.561085 1.617501 0.146635 8 1 0 1.768298 2.626917 -0.203575 9 1 0 0.997052 1.779333 1.108323 10 6 0 2.782625 0.761277 0.516450 11 1 0 3.416312 1.245898 1.270208 12 1 0 3.408970 0.609487 -0.375280 13 6 0 2.254494 -0.610463 1.006796 14 1 0 2.961971 -1.188848 1.617430 15 1 0 1.379544 -0.454351 1.658545 16 6 0 1.911696 -1.378737 -0.281130 17 1 0 2.879963 -1.273086 -0.881802 18 1 0 1.713976 -2.445939 -0.187935 19 6 0 -1.267232 -1.410181 0.423728 20 1 0 -1.270294 -2.511616 0.427784 21 1 0 -0.674124 -1.098706 1.302937 22 6 0 -2.704574 -0.854952 0.521200 23 1 0 -3.264693 -1.121738 -0.397928 24 1 0 -3.238805 -1.341158 1.354443 25 6 0 -2.725786 0.672690 0.692025 26 1 0 -2.300929 0.929541 1.682757 27 1 0 -3.767200 1.034291 0.690640 28 6 0 -1.917613 1.440688 -0.385354 29 1 0 -1.690576 2.458914 -0.011253 30 1 0 -2.522877 1.556346 -1.306700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7462776 0.7366010 0.6334464 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 423.5927193122 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 -0.021240 0.002734 0.004760 Ang= -2.51 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) = 0.333243455930E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0008 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 -0.003546181 0.001510502 -0.018923533 2 6 -0.015341658 0.003713679 -0.019853692 3 6 0.001119021 0.012418494 0.009000774 4 6 -0.008079277 -0.005328914 0.001726415 5 1 -0.000475533 -0.001119022 0.001369969 6 1 0.001694009 0.001805071 0.002471236 7 6 -0.006081243 -0.002157884 0.007432612 8 1 0.005060512 -0.000317394 -0.007774623 9 1 0.000786500 0.005206675 -0.001969966 10 6 0.001805408 0.001819452 0.005608981 11 1 -0.000729069 0.001668795 0.001490692 12 1 0.005064369 0.001640340 -0.002343994 13 6 0.001604968 -0.003229461 0.001018980 14 1 0.004204654 0.003309543 -0.001335469 15 1 -0.002619524 -0.002523109 0.000837876 16 6 0.029700266 -0.003834021 0.002343957 17 1 -0.007498669 -0.011006300 0.002903842 18 1 -0.001283223 -0.002304635 0.007637889 19 6 -0.003692913 -0.003144888 0.004452516 20 1 0.000188099 -0.000828162 -0.000925879 21 1 0.000558586 -0.000503178 0.001810388 22 6 -0.000843462 -0.000959590 -0.000761139 23 1 -0.000056458 -0.000687694 0.000731802 24 1 -0.000203247 0.000823469 0.001132538 25 6 0.003051394 0.002064916 0.001519230 26 1 -0.000886806 -0.000210673 0.000553564 27 1 -0.001040337 0.000237503 0.000218371 28 6 -0.000993123 0.000807992 0.001365491 29 1 -0.000701129 0.000272732 -0.001645937 30 1 -0.000765934 0.000855762 -0.000092889 ------------------------------------------------------------------- Cartesian Forces: Max 0.029700266 RMS 0.005724369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030940889 RMS 0.003102657 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.31D-02 DEPred=-3.42D-02 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.69D+00 DXNew= 3.2081D+00 5.0715D+00 Trust test= 9.66D-01 RLast= 1.69D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00499 0.00630 0.00747 0.00953 Eigenvalues --- 0.01383 0.01552 0.01897 0.02216 0.02400 Eigenvalues --- 0.02512 0.02754 0.03072 0.03433 0.03579 Eigenvalues --- 0.03702 0.04030 0.04382 0.04629 0.04833 Eigenvalues --- 0.05143 0.05239 0.05459 0.05506 0.05606 Eigenvalues --- 0.05812 0.05945 0.05981 0.06592 0.06875 Eigenvalues --- 0.07149 0.07338 0.07468 0.07731 0.07916 Eigenvalues --- 0.08244 0.08285 0.08312 0.08473 0.08542 Eigenvalues --- 0.09074 0.09269 0.10137 0.11627 0.11877 Eigenvalues --- 0.12251 0.13004 0.15171 0.15993 0.16028 Eigenvalues --- 0.18037 0.18236 0.20252 0.21412 0.23411 Eigenvalues --- 0.23897 0.26416 0.27195 0.28343 0.28393 Eigenvalues --- 0.28623 0.28974 0.31063 0.31648 0.31905 Eigenvalues --- 0.32184 0.32227 0.32311 0.32416 0.32443 Eigenvalues --- 0.32575 0.32627 0.32939 0.33160 0.33912 Eigenvalues --- 0.33980 0.34290 0.34495 0.35118 0.35475 Eigenvalues --- 0.35769 0.37741 0.40553 0.48280 RFO step: Lambda=-2.16616243D-02 EMin= 3.68208668D-03 Quartic linear search produced a step of 0.18965. Iteration 1 RMS(Cart)= 0.06498376 RMS(Int)= 0.00389893 Iteration 2 RMS(Cart)= 0.00513722 RMS(Int)= 0.00113895 Iteration 3 RMS(Cart)= 0.00001586 RMS(Int)= 0.00113891 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00113891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96511 0.00830 0.00045 0.01148 0.01185 2.97696 R2 2.91796 0.00147 -0.00523 -0.00384 -0.00890 2.90906 R3 2.08806 -0.00029 -0.00182 -0.00200 -0.00382 2.08423 R4 2.85361 0.00759 -0.00211 0.03842 0.03626 2.88988 R5 2.89163 0.00819 0.01079 0.04286 0.05288 2.94451 R6 2.11736 -0.00256 0.00691 -0.00257 0.00434 2.12170 R7 2.79487 0.03094 -0.03602 0.27647 0.24220 3.03707 R8 2.53933 0.00869 -0.00860 0.00716 -0.00172 2.53762 R9 2.80410 0.00373 -0.00175 0.00686 0.00346 2.80757 R10 2.77399 0.00297 -0.00179 0.00437 0.00271 2.77671 R11 2.05668 0.00402 -0.00356 0.01207 0.00851 2.06519 R12 2.12891 -0.00075 -0.00128 -0.00626 -0.00754 2.12137 R13 2.90431 0.00703 -0.00023 0.01724 0.01606 2.92037 R14 2.07403 0.00136 0.00253 0.00821 0.01074 2.08477 R15 2.07915 0.00427 0.00223 0.02053 0.02277 2.10192 R16 2.92818 0.00564 -0.00161 0.00666 0.00446 2.93264 R17 2.07692 0.00053 0.00494 0.00829 0.01323 2.09014 R18 2.08272 0.00201 -0.00654 0.00569 -0.00085 2.08187 R19 2.90705 0.00614 0.01130 0.01814 0.03168 2.93874 R20 2.16249 -0.00820 0.00343 -0.03476 -0.03133 2.13116 R21 2.05859 0.00407 0.00044 0.00953 0.00997 2.06855 R22 2.08143 0.00070 -0.00057 -0.00058 -0.00115 2.08028 R23 2.08881 0.00145 -0.00096 0.00378 0.00282 2.09163 R24 2.91761 0.00099 -0.00197 -0.00079 -0.00289 2.91472 R25 2.09556 -0.00030 -0.00037 -0.00086 -0.00123 2.09433 R26 2.08393 0.00074 0.00029 0.00158 0.00187 2.08580 R27 2.90509 0.00209 -0.00247 0.00334 0.00083 2.90593 R28 2.09412 0.00004 0.00081 0.00122 0.00204 2.09616 R29 2.08325 0.00106 0.00046 0.00515 0.00561 2.08886 R30 2.92981 0.00173 -0.00501 -0.00564 -0.01058 2.91923 R31 2.09434 -0.00023 0.00482 0.01506 0.01987 2.11422 R32 2.09461 0.00051 0.00011 -0.00139 -0.00127 2.09334 A1 1.49184 0.00107 0.00417 0.00650 0.01036 1.50220 A2 1.94883 0.00145 0.00620 0.02617 0.03194 1.98077 A3 2.14723 -0.00105 -0.01277 -0.01918 -0.03290 2.11433 A4 2.01004 0.00155 0.00538 0.02693 0.03132 2.04136 A5 1.86659 -0.00183 -0.00203 -0.01601 -0.01791 1.84868 A6 1.95229 -0.00074 0.00085 -0.01633 -0.01480 1.93750 A7 1.49221 -0.00061 -0.00688 -0.00397 -0.01072 1.48149 A8 1.86941 -0.00128 0.00005 -0.00048 -0.00077 1.86864 A9 1.96137 0.00125 -0.02624 -0.00161 -0.02916 1.93221 A10 2.00739 -0.00161 0.01165 -0.03309 -0.02415 1.98324 A11 1.92144 -0.00207 0.04590 -0.02444 0.02176 1.94319 A12 1.64795 -0.00183 0.00195 -0.01024 -0.00830 1.63965 A13 2.19751 -0.00053 -0.00724 0.00041 -0.01086 2.18665 A14 2.28639 0.00286 0.01383 0.02777 0.04341 2.32980 A15 1.62781 0.00153 0.00151 0.01404 0.01530 1.64311 A16 2.13366 0.00119 0.00091 0.01235 0.01286 2.14652 A17 2.49431 -0.00284 -0.00503 -0.02633 -0.03122 2.46308 A18 2.04473 -0.00153 0.00341 -0.02970 -0.02322 2.02151 A19 1.82204 -0.00059 0.00131 0.01392 0.01317 1.83522 A20 1.88629 0.00455 -0.00070 0.04721 0.04132 1.92761 A21 1.80984 0.00099 -0.00142 0.00957 0.00842 1.81826 A22 2.02953 -0.00376 -0.00734 -0.05443 -0.06135 1.96818 A23 1.84684 0.00057 0.00636 0.02447 0.03223 1.87907 A24 1.95861 -0.00209 -0.00514 -0.02568 -0.03227 1.92634 A25 1.91167 -0.00009 -0.00880 -0.00935 -0.01715 1.89452 A26 1.87385 0.00244 0.01632 0.04351 0.05882 1.93268 A27 1.86382 -0.00020 0.00381 -0.00184 0.00127 1.86509 A28 1.95019 0.00144 0.00105 0.01309 0.01617 1.96636 A29 1.90538 -0.00157 -0.00794 -0.02132 -0.02981 1.87557 A30 2.00677 -0.00306 -0.01237 -0.05446 -0.06641 1.94036 A31 1.90956 0.00042 0.01257 0.01865 0.03228 1.94183 A32 1.82671 0.00246 -0.00695 0.02491 0.01580 1.84251 A33 1.83073 0.00125 0.00731 0.01418 0.02247 1.85320 A34 1.92386 0.00195 0.00610 0.05175 0.05862 1.98248 A35 1.97026 -0.00333 -0.00705 -0.05969 -0.06529 1.90498 A36 1.94231 -0.00319 0.00320 -0.00982 -0.00812 1.93419 A37 1.84776 -0.00054 0.03612 -0.02787 0.00755 1.85530 A38 1.96317 0.00391 -0.00939 0.03584 0.02394 1.98711 A39 1.77706 0.00413 -0.00818 0.06642 0.05581 1.83287 A40 2.04663 -0.00182 -0.02086 -0.05758 -0.08109 1.96554 A41 1.86390 -0.00238 0.01250 -0.00176 0.01368 1.87758 A42 1.96256 -0.00066 -0.00343 -0.00962 -0.01305 1.94951 A43 1.92760 0.00012 -0.00015 0.00001 -0.00013 1.92746 A44 1.85803 0.00084 0.00722 0.01655 0.02371 1.88174 A45 1.85495 0.00001 0.00089 -0.00123 -0.00041 1.85454 A46 1.93563 0.00058 -0.00171 0.00815 0.00650 1.94213 A47 1.92621 -0.00093 -0.00305 -0.01452 -0.01756 1.90865 A48 1.90857 0.00004 0.00069 -0.00127 -0.00052 1.90804 A49 1.91787 0.00025 -0.00128 0.00573 0.00437 1.92224 A50 1.95759 -0.00019 -0.00011 -0.00185 -0.00210 1.95549 A51 1.84991 -0.00001 0.00048 -0.00019 0.00032 1.85023 A52 1.90096 0.00030 0.00326 0.00645 0.00962 1.91059 A53 1.92568 -0.00038 -0.00287 -0.00871 -0.01142 1.91425 A54 1.90115 -0.00043 0.00060 0.00333 0.00404 1.90519 A55 1.91648 -0.00030 -0.00045 -0.00806 -0.00849 1.90799 A56 1.99087 0.00054 0.00052 0.00037 0.00049 1.99137 A57 1.86218 -0.00018 0.00110 -0.00391 -0.00283 1.85934 A58 1.88242 0.00062 0.00122 0.00993 0.01127 1.89370 A59 1.90612 -0.00028 -0.00287 -0.00162 -0.00445 1.90167 A60 1.90846 -0.00043 0.00049 -0.00521 -0.00453 1.90393 A61 1.94472 0.00019 0.00327 0.00185 0.00497 1.94969 A62 1.91162 0.00053 -0.00342 0.01145 0.00799 1.91961 A63 1.90427 -0.00005 0.00056 -0.00060 0.00004 1.90431 A64 1.92268 0.00062 -0.00452 0.00477 -0.00001 1.92267 A65 1.87190 -0.00085 0.00368 -0.01223 -0.00851 1.86339 A66 3.49960 -0.00221 0.00477 -0.03706 -0.03487 3.46473 A67 2.20473 0.00476 -0.04581 0.06664 0.02086 2.22559 D1 0.13725 -0.00032 -0.00258 -0.01880 -0.02167 0.11558 D2 -1.81831 -0.00139 0.02714 -0.01590 0.01206 -1.80625 D3 2.14985 0.00194 0.00519 0.01554 0.02091 2.17076 D4 0.19429 0.00086 0.03491 0.01844 0.05464 0.24893 D5 -1.73545 0.00130 -0.00142 -0.00158 -0.00331 -1.73875 D6 2.59218 0.00022 0.02830 0.00132 0.03042 2.62260 D7 -0.15621 0.00045 0.00178 0.01947 0.02218 -0.13403 D8 -3.10144 0.00138 0.01313 0.02364 0.03800 -3.06344 D9 -2.10806 -0.00183 -0.00730 -0.01543 -0.02283 -2.13090 D10 1.22989 -0.00090 0.00405 -0.01126 -0.00701 1.22288 D11 1.99390 -0.00051 -0.01057 -0.00034 -0.01092 1.98299 D12 -0.95133 0.00042 0.00078 0.00384 0.00491 -0.94642 D13 0.83799 -0.00461 -0.00425 -0.07100 -0.07485 0.76314 D14 -1.34339 -0.00382 -0.03392 -0.09974 -0.13600 -1.47939 D15 2.92151 -0.00454 -0.04627 -0.10987 -0.15422 2.76729 D16 3.09645 -0.00138 0.01931 -0.02810 -0.00820 3.08825 D17 0.91508 -0.00059 -0.01036 -0.05684 -0.06934 0.84573 D18 -1.10321 -0.00131 -0.02271 -0.06697 -0.08757 -1.19078 D19 -1.06278 -0.00257 0.00228 -0.04772 -0.04515 -1.10793 D20 3.03902 -0.00177 -0.02739 -0.07646 -0.10629 2.93273 D21 1.02074 -0.00250 -0.03974 -0.08659 -0.12452 0.89622 D22 -1.43997 -0.00027 -0.00616 -0.01660 -0.02278 -1.46275 D23 0.62888 -0.00060 -0.00740 -0.02439 -0.03176 0.59712 D24 2.72021 -0.00115 -0.00687 -0.03193 -0.03873 2.68148 D25 -3.11069 0.00004 -0.00509 -0.00664 -0.01207 -3.12276 D26 -1.04184 -0.00029 -0.00633 -0.01443 -0.02104 -1.06289 D27 1.04949 -0.00085 -0.00580 -0.02198 -0.02802 1.02147 D28 0.95665 -0.00010 -0.01105 -0.01813 -0.02892 0.92773 D29 3.02550 -0.00043 -0.01228 -0.02592 -0.03789 2.98760 D30 -1.16635 -0.00098 -0.01175 -0.03347 -0.04487 -1.21122 D31 -0.15785 0.00084 0.00261 0.02237 0.02526 -0.13259 D32 2.46490 0.00254 0.02117 0.05896 0.07927 2.54417 D33 1.70375 -0.00074 -0.00323 0.02017 0.01943 1.72318 D34 -1.95669 0.00096 0.01533 0.05676 0.07345 -1.88324 D35 -2.36258 -0.00392 0.04841 -0.04427 0.00440 -2.35818 D36 0.26017 -0.00222 0.06698 -0.00768 0.05841 0.31858 D37 0.28866 0.00112 -0.02758 0.00451 -0.02435 0.26431 D38 -1.62826 -0.00198 -0.03616 -0.05386 -0.08974 -1.71801 D39 2.62549 -0.00084 -0.06711 -0.05366 -0.12419 2.50131 D40 2.52568 -0.00031 -0.02055 -0.04678 -0.06535 2.46032 D41 0.60875 -0.00342 -0.02914 -0.10515 -0.13075 0.47801 D42 -1.42067 -0.00227 -0.06008 -0.10494 -0.16519 -1.58586 D43 0.16019 -0.00048 -0.00237 -0.02178 -0.02467 0.13552 D44 3.02462 -0.00052 -0.01704 -0.01563 -0.03281 2.99181 D45 -2.42023 -0.00055 -0.01064 -0.04708 -0.05722 -2.47745 D46 0.44420 -0.00059 -0.02531 -0.04092 -0.06536 0.37884 D47 2.36045 -0.00336 -0.07933 -0.09468 -0.17257 2.18788 D48 -1.93344 -0.00331 -0.07851 -0.08858 -0.16537 -2.09882 D49 0.02691 -0.00106 -0.07104 -0.03513 -0.10333 -0.07642 D50 -1.49544 -0.00305 -0.06211 -0.06074 -0.12242 -1.61787 D51 0.49384 -0.00300 -0.06129 -0.05464 -0.11522 0.37862 D52 2.45419 -0.00075 -0.05383 -0.00119 -0.05318 2.40102 D53 0.72419 0.00127 0.00643 0.02821 0.03452 0.75871 D54 2.83068 0.00104 0.00949 0.02518 0.03474 2.86542 D55 -1.38425 0.00044 0.01391 0.01848 0.03241 -1.35184 D56 -2.08850 0.00155 0.02408 0.02320 0.04686 -2.04163 D57 0.01799 0.00132 0.02714 0.02017 0.04708 0.06507 D58 2.08625 0.00072 0.03156 0.01348 0.04475 2.13100 D59 -2.96689 0.00001 0.02261 0.01096 0.03503 -2.93187 D60 1.24942 0.00163 0.02733 0.03542 0.06326 1.31268 D61 -0.81744 0.00217 0.03178 0.04108 0.07518 -0.74226 D62 0.97480 0.00117 0.02540 0.05757 0.08406 1.05887 D63 -1.09207 0.00279 0.03013 0.08203 0.11229 -0.97977 D64 3.12425 0.00333 0.03458 0.08769 0.12422 -3.03472 D65 -1.02325 0.00158 0.02667 0.05846 0.08619 -0.93706 D66 -3.09011 0.00320 0.03139 0.08293 0.11442 -2.97570 D67 1.12620 0.00373 0.03584 0.08858 0.12634 1.25254 D68 -2.79084 0.00059 -0.01420 0.00571 -0.00941 -2.80025 D69 -0.73667 0.00052 -0.00329 0.00209 -0.00194 -0.73862 D70 1.37914 -0.00179 -0.00873 -0.04449 -0.05343 1.32571 D71 -0.63622 0.00055 -0.00939 0.01172 0.00287 -0.63334 D72 1.41795 0.00049 0.00152 0.00809 0.01034 1.42829 D73 -2.74942 -0.00182 -0.00392 -0.03848 -0.04115 -2.79057 D74 1.42142 0.00017 -0.00909 0.00383 -0.00497 1.41645 D75 -2.80760 0.00011 0.00181 0.00020 0.00249 -2.80511 D76 -0.69178 -0.00220 -0.00362 -0.04638 -0.04900 -0.74078 D77 -1.06129 0.00150 0.01057 0.03089 0.04291 -1.01838 D78 0.90074 0.00174 0.04863 0.02903 0.07734 0.97807 D79 2.92702 0.00073 0.04691 0.04384 0.08914 3.01616 D80 3.05475 0.00255 0.02647 0.05179 0.07972 3.13446 D81 -1.26641 0.00279 0.06453 0.04993 0.11414 -1.15227 D82 0.75988 0.00178 0.06281 0.06475 0.12595 0.88582 D83 1.01395 0.00178 0.01756 0.03729 0.05649 1.07044 D84 2.97598 0.00202 0.05561 0.03543 0.09091 3.06689 D85 -1.28092 0.00101 0.05390 0.05024 0.10272 -1.17820 D86 0.98649 0.00053 0.01235 0.01929 0.03190 1.01839 D87 3.01018 0.00068 0.01260 0.02158 0.03446 3.04464 D88 -1.12425 0.00025 0.00787 0.01323 0.02148 -1.10277 D89 -1.15357 0.00046 0.01291 0.01560 0.02847 -1.12510 D90 0.87012 0.00061 0.01317 0.01789 0.03103 0.90116 D91 3.01888 0.00018 0.00843 0.00954 0.01805 3.03693 D92 3.07872 0.00067 0.01484 0.02115 0.03593 3.11465 D93 -1.18078 0.00082 0.01509 0.02344 0.03850 -1.14228 D94 0.96798 0.00038 0.01035 0.01509 0.02551 0.99349 D95 -1.17286 -0.00036 -0.00760 -0.00976 -0.01736 -1.19021 D96 3.07691 0.00028 -0.00901 -0.00243 -0.01148 3.06543 D97 0.93100 0.00049 -0.00527 0.00560 0.00041 0.93141 D98 2.99521 -0.00049 -0.01058 -0.01138 -0.02193 2.97328 D99 0.96179 0.00015 -0.01199 -0.00405 -0.01606 0.94573 D100 -1.18412 0.00036 -0.00825 0.00398 -0.00416 -1.18829 D101 0.97150 -0.00043 -0.01147 -0.00999 -0.02140 0.95010 D102 -1.06192 0.00020 -0.01288 -0.00266 -0.01553 -1.07744 D103 3.07535 0.00041 -0.00914 0.00537 -0.00363 3.07172 D104 -0.67337 -0.00044 -0.00333 -0.02113 -0.02460 -0.69797 D105 -2.80434 -0.00036 -0.00798 -0.01975 -0.02790 -2.83224 D106 1.42832 0.00033 -0.01017 -0.00732 -0.01761 1.41071 D107 1.44091 -0.00019 -0.00137 -0.00954 -0.01093 1.42998 D108 -0.69005 -0.00012 -0.00602 -0.00816 -0.01423 -0.70428 D109 -2.74059 0.00058 -0.00821 0.00427 -0.00394 -2.74452 D110 -2.82492 -0.00022 -0.00090 -0.00964 -0.01054 -2.83546 D111 1.32730 -0.00014 -0.00555 -0.00826 -0.01384 1.31346 D112 -0.72323 0.00056 -0.00775 0.00417 -0.00355 -0.72678 Item Value Threshold Converged? Maximum Force 0.030941 0.000450 NO RMS Force 0.003103 0.000300 NO Maximum Displacement 0.298433 0.001800 NO RMS Displacement 0.067423 0.001200 NO Predicted change in Energy=-1.559089D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735764 -0.870913 -0.864236 2 6 0 0.815054 -0.733493 -1.104594 3 6 0 0.574899 0.788546 -0.873063 4 6 0 -0.762290 0.668169 -0.846970 5 1 0 -1.266290 -1.370933 -1.691868 6 1 0 1.000058 -0.945378 -2.191541 7 6 0 1.530771 1.718311 -0.217968 8 1 0 1.802332 2.606077 -0.794553 9 1 0 0.980641 2.125885 0.671657 10 6 0 2.762316 0.945603 0.305925 11 1 0 3.363009 1.587088 0.972814 12 1 0 3.410158 0.683772 -0.559483 13 6 0 2.330523 -0.382354 0.983006 14 1 0 3.123305 -0.765829 1.652187 15 1 0 1.439380 -0.237506 1.614338 16 6 0 1.978167 -1.349762 -0.182472 17 1 0 2.905303 -1.384754 -0.823594 18 1 0 1.776279 -2.368746 0.162683 19 6 0 -1.289864 -1.315252 0.490076 20 1 0 -1.295508 -2.411745 0.587602 21 1 0 -0.653574 -0.934351 1.311755 22 6 0 -2.711205 -0.733389 0.632317 23 1 0 -3.340267 -1.092928 -0.206297 24 1 0 -3.186475 -1.112341 1.553617 25 6 0 -2.706492 0.804285 0.646849 26 1 0 -2.224902 1.158046 1.581376 27 1 0 -3.748295 1.172975 0.670805 28 6 0 -1.975190 1.444134 -0.554056 29 1 0 -1.736181 2.509913 -0.311794 30 1 0 -2.638499 1.459114 -1.441131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575338 0.000000 3 C 2.114644 1.558167 0.000000 4 C 1.539408 2.125803 1.342849 0.000000 5 H 1.102929 2.254598 2.953603 2.264025 0.000000 6 H 2.186404 1.122753 2.219378 2.741765 2.359471 7 C 3.501274 2.703646 1.485699 2.599340 4.420335 8 H 4.305374 3.496223 2.194578 3.214891 5.102767 9 H 3.779658 3.370243 2.083090 2.732942 4.781495 10 C 4.111638 2.932705 2.489874 3.718733 5.058377 11 H 5.120201 4.024028 3.437803 4.601534 6.105803 12 H 4.438309 3.006718 2.854471 4.182369 5.231947 13 C 3.612908 2.603463 2.810376 3.744048 4.590131 14 H 4.608236 3.595680 3.909903 4.837352 5.551342 15 H 3.357944 2.833440 2.826177 3.424271 4.419989 16 C 2.838929 1.607150 2.649234 3.467521 3.578439 17 H 3.677370 2.207316 3.186921 4.203127 4.261018 18 H 3.099746 2.281227 3.533352 4.084921 3.700300 19 C 1.529257 2.704089 3.124333 2.449487 2.182782 20 H 2.189820 3.183477 3.984198 3.439214 2.506018 21 H 2.178467 2.834776 3.041538 2.690722 3.096413 22 C 2.482126 3.930822 3.921853 2.819739 2.809996 23 H 2.695480 4.266476 4.394661 3.187145 2.566240 24 H 3.451128 4.818905 4.863135 3.848338 3.779835 25 C 2.995570 4.222985 3.616339 2.455595 3.503621 26 H 3.509306 4.475901 3.741616 2.876817 4.246033 27 H 3.950845 5.254599 4.606661 3.387433 4.267791 28 C 2.644207 3.581984 2.652266 1.469369 3.117973 29 H 3.568755 4.202025 2.935850 2.151022 4.145645 30 H 3.063043 4.104608 3.331409 2.121033 3.155153 6 7 8 9 10 6 H 0.000000 7 C 3.357363 0.000000 8 H 3.899751 1.092852 0.000000 9 H 4.198922 1.122583 1.748008 0.000000 10 C 3.594259 1.545394 2.211287 2.168223 0.000000 11 H 4.691488 2.189127 2.568586 2.461031 1.103212 12 H 3.335615 2.172325 2.517065 3.081874 1.112289 13 C 3.487819 2.548476 3.517018 2.865376 1.551887 14 H 4.394844 3.493507 4.370498 3.730209 2.207200 15 H 3.895999 2.681588 3.744390 2.585480 2.204961 16 C 2.270811 3.100725 4.006772 3.715470 2.474292 17 H 2.386271 3.447482 4.140546 4.273721 2.593612 18 H 2.858473 4.112079 5.066146 4.592799 3.460880 19 C 3.545649 4.202358 5.156430 4.126693 4.643871 20 H 3.891464 5.068940 6.056856 5.077205 5.274188 21 H 3.873978 3.761387 4.796107 3.527809 4.026689 22 C 4.668253 4.972743 5.793100 4.669767 5.734542 23 H 4.775080 5.624074 6.361997 5.459103 6.454417 24 H 5.619710 5.779577 6.650469 5.350590 6.417163 25 C 4.985609 4.420152 5.064937 3.916911 5.481246 26 H 5.390702 4.201978 4.894942 3.469843 5.152111 27 H 5.935259 5.381064 5.916969 4.823990 6.524791 28 C 4.152496 3.532689 3.959498 3.271711 4.840667 29 H 4.791606 3.362798 3.572587 2.914751 4.802615 30 H 4.425358 4.352714 4.631908 4.243422 5.699535 11 12 13 14 15 11 H 0.000000 12 H 1.779364 0.000000 13 C 2.223698 2.163680 0.000000 14 H 2.460736 2.659908 1.106056 0.000000 15 H 2.727828 3.075422 1.101679 1.765265 0.000000 16 C 3.446384 2.515551 1.555112 2.240154 2.180810 17 H 3.502630 2.145561 2.144523 2.561265 3.067348 18 H 4.338507 3.536799 2.219430 2.569522 2.600574 19 C 5.505074 5.214200 3.771005 4.596567 3.142335 20 H 6.151491 5.748158 4.174071 4.834076 3.641581 21 H 4.754522 4.757497 3.052476 3.795934 2.226568 22 C 6.511269 6.395296 5.066086 5.923064 4.293905 23 H 7.314827 6.989251 5.837569 6.733403 5.185700 24 H 7.107741 7.155891 5.594259 6.320056 4.708243 25 C 6.128448 6.235636 5.185810 6.120661 4.382877 26 H 5.637302 6.046662 4.845903 5.684156 3.921175 27 H 7.129751 7.279861 6.282399 7.207008 5.458176 28 C 5.554110 5.438763 4.923187 5.978803 4.380540 29 H 5.338872 5.466346 5.155559 6.180801 4.619792 30 H 6.470055 6.161551 5.827402 6.907776 5.370615 16 17 18 19 20 16 C 0.000000 17 H 1.127760 0.000000 18 H 1.094631 1.793230 0.000000 19 C 3.336695 4.396588 3.258569 0.000000 20 H 3.526722 4.548956 3.101336 1.100836 0.000000 21 H 3.054724 4.174708 3.046645 1.106845 1.766117 22 C 4.799375 5.838588 4.799214 1.542403 2.196150 23 H 5.324685 6.282783 5.286105 2.176813 2.559413 24 H 5.453796 6.544852 5.304920 2.183901 2.489456 25 C 5.222425 6.200511 5.513418 2.554183 3.512441 26 H 5.202504 6.210372 5.519094 2.860495 3.820310 27 H 6.315429 7.283239 6.582013 3.502545 4.344342 28 C 4.855199 5.647518 5.396785 3.028877 4.078376 29 H 5.358189 6.080603 6.030241 3.933711 5.022532 30 H 5.548658 6.261204 6.059290 3.639435 4.571972 21 22 23 24 25 21 H 0.000000 22 C 2.176204 0.000000 23 H 3.089975 1.108269 0.000000 24 H 2.550639 1.103757 1.766727 0.000000 25 C 2.771178 1.537751 2.174615 2.173952 0.000000 26 H 2.630569 2.171343 3.083293 2.465776 1.109240 27 H 3.798544 2.170544 2.463759 2.513497 1.105378 28 C 3.299259 2.586659 2.901905 3.527756 1.544792 29 H 3.958649 3.515825 3.945210 4.324793 2.183956 30 H 4.152949 3.018533 2.920652 3.985119 2.189311 26 27 28 29 30 26 H 0.000000 27 H 1.774849 0.000000 28 C 2.168933 2.172030 0.000000 29 H 2.377075 2.607970 1.118794 0.000000 30 H 3.065494 2.402872 1.107748 1.787109 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 -0.712994 -0.835904 -0.908453 2 6 0 0.843587 -0.689625 -1.101717 3 6 0 0.613477 0.797317 -0.696824 4 6 0 -0.725061 0.690645 -0.710264 5 1 0 -1.231578 -1.228638 -1.799118 6 1 0 1.048333 -0.774241 -2.202396 7 6 0 1.564898 1.632023 0.081229 8 1 0 1.856505 2.578205 -0.381402 9 1 0 1.000960 1.938537 1.002216 10 6 0 2.778189 0.788386 0.533385 11 1 0 3.371510 1.339681 1.282464 12 1 0 3.440729 0.622575 -0.344528 13 6 0 2.320139 -0.604818 1.040857 14 1 0 3.095601 -1.073838 1.674922 15 1 0 1.417933 -0.524708 1.667996 16 6 0 1.981971 -1.423998 -0.237016 17 1 0 2.921414 -1.394300 -0.860239 18 1 0 1.763406 -2.474056 -0.018325 19 6 0 -1.298422 -1.429984 0.373330 20 1 0 -1.316566 -2.530187 0.340712 21 1 0 -0.675127 -1.156091 1.246022 22 6 0 -2.716672 -0.852024 0.556457 23 1 0 -3.332197 -1.102797 -0.330393 24 1 0 -3.213967 -1.331131 1.417523 25 6 0 -2.697468 0.673077 0.752354 26 1 0 -2.231361 0.908575 1.730975 27 1 0 -3.735949 1.048767 0.800035 28 6 0 -1.936082 1.441118 -0.350726 29 1 0 -1.691749 2.468034 0.020012 30 1 0 -2.581271 1.568346 -1.242158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6929878 0.7216906 0.6226377 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 420.4329099765 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002747 -0.003789 -0.000932 Ang= 0.55 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) = 0.286954582471E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0007 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 0.000702906 -0.002530898 -0.001002208 2 6 0.025257842 -0.002499738 0.014974240 3 6 0.013493683 -0.008918473 0.012361402 4 6 -0.004016267 -0.002543892 0.000401717 5 1 0.001488697 0.000717465 0.000642780 6 1 0.005667543 -0.001768864 0.011633947 7 6 -0.006219333 -0.003531465 0.005960857 8 1 0.002681779 -0.000426114 -0.006438482 9 1 0.002287657 0.002298681 -0.001323918 10 6 -0.002284066 -0.001401168 -0.001875795 11 1 -0.002144397 -0.002097127 0.000716966 12 1 0.001838813 0.003513759 0.001949499 13 6 -0.004381861 0.001972229 -0.013958426 14 1 -0.001886548 -0.001245191 -0.005590978 15 1 -0.000255828 0.001467040 0.001812170 16 6 -0.016170011 0.021127838 -0.019048423 17 1 -0.010257058 -0.005308479 0.002161637 18 1 -0.005349659 0.003047590 -0.001301018 19 6 0.000253131 -0.001299239 -0.000792588 20 1 -0.000373055 -0.000590752 -0.000973667 21 1 0.001359850 -0.000906478 0.000122193 22 6 0.000437658 -0.001084431 -0.002023880 23 1 0.000011534 0.000030545 0.000458262 24 1 0.000324944 -0.000091560 0.000703067 25 6 -0.000731276 0.001473965 0.002466077 26 1 -0.000601086 -0.000589974 -0.000441149 27 1 -0.000206082 0.000256593 0.000689028 28 6 0.000476750 0.005079974 0.000788502 29 1 -0.000946326 -0.004732203 -0.002600561 30 1 -0.000459935 0.000580368 -0.000471250 ------------------------------------------------------------------- Cartesian Forces: Max 0.025257842 RMS 0.006021701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048270769 RMS 0.004105669 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.63D-03 DEPred=-1.56D-02 R= 2.97D-01 Trust test= 2.97D-01 RLast= 7.78D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00502 0.00614 0.00708 0.00945 Eigenvalues --- 0.01391 0.01570 0.01885 0.02216 0.02520 Eigenvalues --- 0.02650 0.02791 0.03085 0.03486 0.03600 Eigenvalues --- 0.03785 0.04054 0.04337 0.04660 0.04835 Eigenvalues --- 0.04990 0.05158 0.05423 0.05546 0.05705 Eigenvalues --- 0.05869 0.05960 0.06024 0.06562 0.06911 Eigenvalues --- 0.07251 0.07537 0.07792 0.07938 0.08189 Eigenvalues --- 0.08240 0.08324 0.08533 0.08751 0.09034 Eigenvalues --- 0.09293 0.09796 0.10235 0.11766 0.12227 Eigenvalues --- 0.12330 0.13846 0.15505 0.16122 0.17928 Eigenvalues --- 0.18386 0.20088 0.21375 0.23254 0.23721 Eigenvalues --- 0.24916 0.26384 0.28041 0.28346 0.28514 Eigenvalues --- 0.28873 0.29100 0.31522 0.31747 0.31801 Eigenvalues --- 0.32066 0.32234 0.32390 0.32401 0.32460 Eigenvalues --- 0.32562 0.32626 0.32881 0.33149 0.33936 Eigenvalues --- 0.34017 0.34289 0.34492 0.34955 0.35396 Eigenvalues --- 0.35896 0.38323 0.44769 0.48707 RFO step: Lambda=-8.25009818D-03 EMin= 3.68868218D-03 Quartic linear search produced a step of -0.36947. Iteration 1 RMS(Cart)= 0.04196996 RMS(Int)= 0.00107886 Iteration 2 RMS(Cart)= 0.00120368 RMS(Int)= 0.00036811 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00036810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97696 -0.00366 -0.00438 0.00983 0.00528 2.98224 R2 2.90906 -0.00261 0.00329 0.00202 0.00498 2.91404 R3 2.08423 -0.00152 0.00141 -0.00374 -0.00233 2.08190 R4 2.88988 -0.00183 -0.01340 0.01396 0.00056 2.89044 R5 2.94451 -0.00612 -0.01954 0.00474 -0.01439 2.93011 R6 2.12170 -0.01000 -0.00160 -0.01706 -0.01866 2.10304 R7 3.03707 -0.04827 -0.08949 -0.05518 -0.14459 2.89248 R8 2.53762 0.00589 0.00063 0.01762 0.01824 2.55586 R9 2.80757 -0.00651 -0.00128 -0.00179 -0.00264 2.80492 R10 2.77671 0.00173 -0.00100 0.00707 0.00606 2.78277 R11 2.06519 0.00372 -0.00314 0.01262 0.00947 2.07466 R12 2.12137 -0.00134 0.00279 -0.00333 -0.00054 2.12083 R13 2.92037 -0.00813 -0.00593 0.00232 -0.00336 2.91701 R14 2.08477 -0.00195 -0.00397 -0.00098 -0.00495 2.07981 R15 2.10192 -0.00127 -0.00841 0.00602 -0.00240 2.09952 R16 2.93264 -0.00590 -0.00165 0.00727 0.00508 2.93773 R17 2.09014 -0.00430 -0.00489 -0.00646 -0.01134 2.07880 R18 2.08187 0.00144 0.00031 0.00675 0.00706 2.08893 R19 2.93874 -0.00942 -0.01171 -0.00035 -0.01213 2.92660 R20 2.13116 -0.00950 0.01158 -0.02503 -0.01345 2.11771 R21 2.06855 -0.00226 -0.00368 0.00586 0.00218 2.07074 R22 2.08028 0.00050 0.00043 0.00221 0.00264 2.08292 R23 2.09163 0.00056 -0.00104 0.00352 0.00248 2.09411 R24 2.91472 0.00008 0.00107 0.00415 0.00523 2.91994 R25 2.09433 -0.00036 0.00046 -0.00103 -0.00058 2.09375 R26 2.08580 0.00048 -0.00069 0.00238 0.00169 2.08748 R27 2.90593 0.00159 -0.00031 0.00874 0.00841 2.91433 R28 2.09616 -0.00082 -0.00075 -0.00134 -0.00209 2.09407 R29 2.08886 0.00029 -0.00207 0.00252 0.00044 2.08930 R30 2.91923 0.00253 0.00391 0.00785 0.01174 2.93098 R31 2.11422 -0.00527 -0.00734 -0.01792 -0.02526 2.08895 R32 2.09334 0.00066 0.00047 0.00248 0.00295 2.09629 A1 1.50220 -0.00054 -0.00383 -0.00058 -0.00420 1.49800 A2 1.98077 0.00048 -0.01180 0.01394 0.00237 1.98314 A3 2.11433 -0.00061 0.01216 -0.01905 -0.00676 2.10757 A4 2.04136 0.00063 -0.01157 0.01760 0.00631 2.04767 A5 1.84868 0.00067 0.00662 0.00052 0.00718 1.85586 A6 1.93750 -0.00046 0.00547 -0.00820 -0.00310 1.93439 A7 1.48149 0.00351 0.00396 0.00612 0.00998 1.49146 A8 1.86864 0.00215 0.00029 0.00277 0.00306 1.87171 A9 1.93221 0.00175 0.01077 0.01683 0.02719 1.95940 A10 1.98324 0.00418 0.00892 0.01376 0.02244 2.00568 A11 1.94319 -0.00446 -0.00804 -0.01481 -0.02262 1.92058 A12 1.63965 -0.00254 0.00307 -0.00473 -0.00182 1.63783 A13 2.18665 0.00312 0.00401 0.00536 0.00938 2.19603 A14 2.32980 -0.00005 -0.01604 0.02856 0.01219 2.34199 A15 1.64311 -0.00051 -0.00565 0.00519 -0.00040 1.64271 A16 2.14652 0.00056 -0.00475 0.00171 -0.00305 2.14347 A17 2.46308 -0.00003 0.01154 -0.00460 0.00679 2.46988 A18 2.02151 0.00269 0.00858 -0.02007 -0.01232 2.00919 A19 1.83522 0.00211 -0.00487 0.03074 0.02637 1.86159 A20 1.92761 -0.00729 -0.01527 -0.01309 -0.02719 1.90042 A21 1.81826 -0.00025 -0.00311 0.01265 0.00943 1.82769 A22 1.96818 0.00046 0.02267 -0.02310 -0.00182 1.96636 A23 1.87907 0.00316 -0.01191 0.02325 0.01200 1.89108 A24 1.92634 0.00208 0.01192 0.00025 0.01225 1.93859 A25 1.89452 0.00140 0.00634 -0.00125 0.00496 1.89948 A26 1.93268 -0.00528 -0.02173 -0.00210 -0.02324 1.90943 A27 1.86509 -0.00141 -0.00047 -0.00992 -0.01017 1.85493 A28 1.96636 0.00209 -0.00598 -0.00014 -0.00641 1.95995 A29 1.87557 0.00126 0.01101 0.01322 0.02402 1.89959 A30 1.94036 -0.00090 0.02454 -0.00877 0.01622 1.95658 A31 1.94183 -0.00162 -0.01193 -0.00662 -0.01918 1.92265 A32 1.84251 0.00477 -0.00584 0.03900 0.03357 1.87608 A33 1.85320 0.00143 -0.00830 0.00587 -0.00273 1.85046 A34 1.98248 -0.00434 -0.02166 -0.02085 -0.04308 1.93940 A35 1.90498 0.00052 0.02412 -0.00971 0.01419 1.91917 A36 1.93419 -0.00014 0.00300 -0.01486 -0.01249 1.92169 A37 1.85530 -0.00063 -0.00279 0.02075 0.01819 1.87349 A38 1.98711 -0.00339 -0.00884 -0.01543 -0.02255 1.96456 A39 1.83287 -0.00093 -0.02062 0.03077 0.00974 1.84261 A40 1.96554 0.00280 0.02996 -0.00392 0.02574 1.99128 A41 1.87758 0.00238 -0.00505 -0.01143 -0.01643 1.86115 A42 1.94951 -0.00046 0.00482 -0.00680 -0.00192 1.94759 A43 1.92746 -0.00032 0.00005 -0.00234 -0.00232 1.92514 A44 1.88174 0.00005 -0.00876 0.00852 -0.00028 1.88145 A45 1.85454 -0.00001 0.00015 -0.00196 -0.00181 1.85273 A46 1.94213 0.00019 -0.00240 0.00049 -0.00193 1.94020 A47 1.90865 0.00057 0.00649 0.00197 0.00848 1.91714 A48 1.90804 0.00014 0.00019 0.00033 0.00052 1.90856 A49 1.92224 -0.00049 -0.00161 -0.00416 -0.00575 1.91649 A50 1.95549 0.00035 0.00078 0.00635 0.00712 1.96261 A51 1.85023 0.00013 -0.00012 -0.00002 -0.00016 1.85008 A52 1.91059 -0.00014 -0.00356 0.00006 -0.00350 1.90709 A53 1.91425 0.00000 0.00422 -0.00290 0.00132 1.91558 A54 1.90519 -0.00007 -0.00149 0.00097 -0.00052 1.90467 A55 1.90799 0.00048 0.00314 -0.00124 0.00192 1.90991 A56 1.99137 -0.00115 -0.00018 -0.00570 -0.00585 1.98552 A57 1.85934 -0.00039 0.00105 -0.00347 -0.00243 1.85691 A58 1.89370 0.00061 -0.00417 0.00723 0.00305 1.89675 A59 1.90167 0.00057 0.00164 0.00235 0.00400 1.90567 A60 1.90393 -0.00092 0.00167 -0.00548 -0.00386 1.90007 A61 1.94969 -0.00023 -0.00184 -0.00427 -0.00607 1.94362 A62 1.91961 0.00043 -0.00295 0.00707 0.00413 1.92374 A63 1.90431 0.00076 -0.00002 0.00662 0.00656 1.91087 A64 1.92267 0.00069 0.00000 0.00344 0.00348 1.92616 A65 1.86339 -0.00069 0.00314 -0.00719 -0.00406 1.85934 A66 3.46473 0.00769 0.01288 0.01988 0.03242 3.49715 A67 2.22559 -0.00234 -0.00771 -0.01018 -0.01853 2.20706 D1 0.11558 0.00058 0.00801 -0.02022 -0.01236 0.10322 D2 -1.80625 -0.00232 -0.00445 -0.03968 -0.04389 -1.85014 D3 2.17076 0.00110 -0.00773 0.00099 -0.00698 2.16378 D4 0.24893 -0.00180 -0.02019 -0.01846 -0.03850 0.21042 D5 -1.73875 0.00018 0.00122 -0.01849 -0.01753 -1.75629 D6 2.62260 -0.00272 -0.01124 -0.03794 -0.04906 2.57354 D7 -0.13403 -0.00012 -0.00819 0.02408 0.01570 -0.11833 D8 -3.06344 -0.00013 -0.01404 0.01701 0.00282 -3.06062 D9 -2.13090 -0.00047 0.00844 0.00586 0.01427 -2.11663 D10 1.22288 -0.00049 0.00259 -0.00121 0.00139 1.22427 D11 1.98299 -0.00085 0.00403 0.00407 0.00806 1.99104 D12 -0.94642 -0.00086 -0.00181 -0.00300 -0.00482 -0.95124 D13 0.76314 0.00120 0.02766 -0.07576 -0.04750 0.71563 D14 -1.47939 -0.00414 0.05025 -0.16350 -0.11433 -1.59372 D15 2.76729 0.00103 0.05698 -0.09602 -0.03901 2.72828 D16 3.08825 0.00089 0.00303 -0.04574 -0.04215 3.04610 D17 0.84573 -0.00445 0.02562 -0.13348 -0.10898 0.73675 D18 -1.19078 0.00072 0.03235 -0.06600 -0.03366 -1.22444 D19 -1.10793 -0.00008 0.01668 -0.07168 -0.05409 -1.16202 D20 2.93273 -0.00542 0.03927 -0.15942 -0.12092 2.81181 D21 0.89622 -0.00025 0.04601 -0.09194 -0.04560 0.85063 D22 -1.46275 -0.00030 0.00842 -0.02668 -0.01821 -1.48096 D23 0.59712 -0.00081 0.01173 -0.03497 -0.02318 0.57394 D24 2.68148 -0.00028 0.01431 -0.02874 -0.01440 2.66708 D25 -3.12276 0.00014 0.00446 -0.01982 -0.01529 -3.13805 D26 -1.06289 -0.00037 0.00778 -0.02810 -0.02026 -1.08315 D27 1.02147 0.00016 0.01035 -0.02188 -0.01148 1.00999 D28 0.92773 -0.00082 0.01069 -0.03692 -0.02631 0.90142 D29 2.98760 -0.00134 0.01400 -0.04521 -0.03128 2.95632 D30 -1.21122 -0.00081 0.01658 -0.03898 -0.02249 -1.23372 D31 -0.13259 -0.00021 -0.00933 0.02411 0.01490 -0.11770 D32 2.54417 0.00022 -0.02929 0.08114 0.05221 2.59638 D33 1.72318 0.00342 -0.00718 0.02962 0.02282 1.74600 D34 -1.88324 0.00385 -0.02714 0.08665 0.06014 -1.82310 D35 -2.35818 0.00214 -0.00162 0.03429 0.03342 -2.32476 D36 0.31858 0.00257 -0.02158 0.09132 0.07074 0.38932 D37 0.26431 -0.00345 0.00900 -0.07034 -0.06068 0.20363 D38 -1.71801 -0.00195 0.03316 -0.11055 -0.07582 -1.79382 D39 2.50131 -0.00253 0.04588 -0.10135 -0.05459 2.44672 D40 2.46032 -0.00142 0.02415 -0.04879 -0.02457 2.43576 D41 0.47801 0.00008 0.04831 -0.08899 -0.03970 0.43830 D42 -1.58586 -0.00050 0.06103 -0.07979 -0.01847 -1.60434 D43 0.13552 0.00021 0.00911 -0.02417 -0.01512 0.12040 D44 2.99181 0.00034 0.01212 -0.01254 -0.00050 2.99131 D45 -2.47745 -0.00161 0.02114 -0.07698 -0.05580 -2.53325 D46 0.37884 -0.00147 0.02415 -0.06536 -0.04117 0.33766 D47 2.18788 -0.00172 0.06376 -0.13578 -0.07166 2.11622 D48 -2.09882 0.00075 0.06110 -0.11055 -0.04929 -2.14810 D49 -0.07642 0.00208 0.03818 -0.07285 -0.03444 -0.11086 D50 -1.61787 -0.00115 0.04523 -0.06823 -0.02242 -1.64029 D51 0.37862 0.00132 0.04257 -0.04299 -0.00005 0.37857 D52 2.40102 0.00265 0.01965 -0.00530 0.01480 2.41581 D53 0.75871 0.00079 -0.01276 0.02822 0.01550 0.77421 D54 2.86542 0.00098 -0.01284 0.03010 0.01728 2.88269 D55 -1.35184 0.00025 -0.01197 0.02305 0.01108 -1.34076 D56 -2.04163 0.00077 -0.01731 0.01440 -0.00284 -2.04448 D57 0.06507 0.00095 -0.01739 0.01629 -0.00106 0.06401 D58 2.13100 0.00023 -0.01653 0.00923 -0.00726 2.12374 D59 -2.93187 0.00133 -0.01294 0.05721 0.04415 -2.88772 D60 1.31268 0.00104 -0.02337 0.06978 0.04654 1.35922 D61 -0.74226 0.00171 -0.02778 0.05568 0.02794 -0.71432 D62 1.05887 0.00366 -0.03106 0.11668 0.08549 1.14435 D63 -0.97977 0.00337 -0.04149 0.12924 0.08788 -0.89189 D64 -3.03472 0.00405 -0.04589 0.11514 0.06928 -2.96543 D65 -0.93706 0.00180 -0.03184 0.09975 0.06767 -0.86939 D66 -2.97570 0.00151 -0.04227 0.11231 0.07006 -2.90564 D67 1.25254 0.00219 -0.04668 0.09822 0.05147 1.30401 D68 -2.80025 -0.00159 0.00348 -0.02485 -0.02107 -2.82132 D69 -0.73862 -0.00143 0.00072 -0.02746 -0.02659 -0.76521 D70 1.32571 0.00116 0.01974 -0.01947 -0.00002 1.32569 D71 -0.63334 -0.00133 -0.00106 -0.02623 -0.02709 -0.66043 D72 1.42829 -0.00117 -0.00382 -0.02884 -0.03261 1.39568 D73 -2.79057 0.00142 0.01520 -0.02085 -0.00604 -2.79661 D74 1.41645 -0.00107 0.00184 -0.03009 -0.02805 1.38839 D75 -2.80511 -0.00091 -0.00092 -0.03270 -0.03358 -2.83868 D76 -0.74078 0.00168 0.01810 -0.02472 -0.00700 -0.74778 D77 -1.01838 -0.00121 -0.01586 0.03426 0.01815 -1.00023 D78 0.97807 -0.00251 -0.02857 0.06813 0.03871 1.01679 D79 3.01616 0.00121 -0.03294 0.07097 0.03839 3.05456 D80 3.13446 -0.00076 -0.02945 0.03085 0.00171 3.13618 D81 -1.15227 -0.00206 -0.04217 0.06472 0.02227 -1.12999 D82 0.88582 0.00165 -0.04653 0.06756 0.02195 0.90778 D83 1.07044 -0.00018 -0.02087 0.04319 0.02245 1.09289 D84 3.06689 -0.00149 -0.03359 0.07707 0.04301 3.10991 D85 -1.17820 0.00223 -0.03795 0.07991 0.04269 -1.13551 D86 1.01839 0.00005 -0.01178 0.02330 0.01146 1.02985 D87 3.04464 0.00002 -0.01273 0.02109 0.00831 3.05295 D88 -1.10277 -0.00010 -0.00794 0.01881 0.01081 -1.09196 D89 -1.12510 0.00046 -0.01052 0.02575 0.01526 -1.10984 D90 0.90116 0.00043 -0.01147 0.02354 0.01210 0.91326 D91 3.03693 0.00031 -0.00667 0.02126 0.01460 3.05153 D92 3.11465 0.00002 -0.01327 0.02665 0.01339 3.12804 D93 -1.14228 -0.00002 -0.01422 0.02444 0.01024 -1.13204 D94 0.99349 -0.00013 -0.00943 0.02216 0.01274 1.00623 D95 -1.19021 0.00018 0.00641 -0.00204 0.00437 -1.18585 D96 3.06543 0.00042 0.00424 0.00227 0.00650 3.07193 D97 0.93141 0.00012 -0.00015 0.00412 0.00394 0.93535 D98 2.97328 -0.00014 0.00810 -0.00670 0.00141 2.97469 D99 0.94573 0.00010 0.00593 -0.00239 0.00355 0.94928 D100 -1.18829 -0.00019 0.00154 -0.00054 0.00099 -1.18730 D101 0.95010 -0.00022 0.00791 -0.00506 0.00284 0.95294 D102 -1.07744 0.00003 0.00574 -0.00075 0.00498 -1.07247 D103 3.07172 -0.00027 0.00134 0.00110 0.00242 3.07414 D104 -0.69797 -0.00002 0.00909 -0.02286 -0.01376 -0.71173 D105 -2.83224 0.00036 0.01031 -0.01831 -0.00797 -2.84020 D106 1.41071 0.00036 0.00651 -0.01548 -0.00895 1.40176 D107 1.42998 -0.00044 0.00404 -0.02014 -0.01612 1.41386 D108 -0.70428 -0.00006 0.00526 -0.01559 -0.01033 -0.71461 D109 -2.74452 -0.00006 0.00145 -0.01275 -0.01131 -2.75583 D110 -2.83546 -0.00027 0.00389 -0.01908 -0.01519 -2.85065 D111 1.31346 0.00011 0.00511 -0.01453 -0.00939 1.30407 D112 -0.72678 0.00011 0.00131 -0.01169 -0.01038 -0.73716 Item Value Threshold Converged? Maximum Force 0.048271 0.000450 NO RMS Force 0.004106 0.000300 NO Maximum Displacement 0.273199 0.001800 NO RMS Displacement 0.042064 0.001200 NO Predicted change in Energy=-8.385017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716354 -0.865249 -0.861678 2 6 0 0.840013 -0.712521 -1.073555 3 6 0 0.597786 0.801980 -0.845915 4 6 0 -0.748646 0.675978 -0.823294 5 1 0 -1.229644 -1.361046 -1.700995 6 1 0 1.052613 -0.949948 -2.139825 7 6 0 1.558330 1.752806 -0.232372 8 1 0 1.844254 2.601360 -0.867599 9 1 0 1.035285 2.217160 0.645323 10 6 0 2.777678 0.963688 0.290348 11 1 0 3.384792 1.578992 0.971607 12 1 0 3.434939 0.708902 -0.568405 13 6 0 2.292534 -0.353134 0.959171 14 1 0 3.057091 -0.787905 1.619885 15 1 0 1.413597 -0.153956 1.599282 16 6 0 1.909337 -1.336946 -0.173843 17 1 0 2.835990 -1.459598 -0.791993 18 1 0 1.631709 -2.337177 0.177167 19 6 0 -1.280382 -1.340805 0.478194 20 1 0 -1.293474 -2.440921 0.545196 21 1 0 -0.640328 -0.988773 1.311509 22 6 0 -2.702886 -0.755891 0.626185 23 1 0 -3.331635 -1.101455 -0.218116 24 1 0 -3.177357 -1.152570 1.541485 25 6 0 -2.704677 0.785835 0.664344 26 1 0 -2.222988 1.126433 1.602391 27 1 0 -3.747451 1.151682 0.698364 28 6 0 -1.973330 1.441542 -0.535990 29 1 0 -1.742275 2.495551 -0.295887 30 1 0 -2.633122 1.458227 -1.427595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578131 0.000000 3 C 2.122938 1.550550 0.000000 4 C 1.542043 2.124711 1.352504 0.000000 5 H 1.101696 2.257819 2.957929 2.269622 0.000000 6 H 2.184051 1.112880 2.224932 2.760692 2.360142 7 C 3.524831 2.702111 1.484302 2.613596 4.430094 8 H 4.309771 3.468821 2.189046 3.229889 5.083705 9 H 3.852342 3.402308 2.101888 2.777496 4.841350 10 C 4.108581 2.902491 2.463569 3.709169 5.042665 11 H 5.114162 3.988686 3.416803 4.595913 6.089306 12 H 4.449404 3.001542 2.852212 4.191471 5.227406 13 C 3.554035 2.524074 2.732177 3.672196 4.527484 14 H 4.516971 3.489375 3.828327 4.753494 5.452782 15 H 3.331510 2.790171 2.749246 3.351560 4.397229 16 C 2.754972 1.530635 2.597470 3.396840 3.490842 17 H 3.602396 2.149726 3.182326 4.172682 4.167178 18 H 2.959590 2.197861 3.459768 3.968137 3.559166 19 C 1.529555 2.701618 3.142022 2.458460 2.179873 20 H 2.189772 3.187395 4.003555 3.447413 2.493106 21 H 2.178022 2.820684 3.064996 2.709337 3.092097 22 C 2.484353 3.929776 3.935540 2.823171 2.820004 23 H 2.703638 4.276178 4.411071 3.193328 2.585476 24 H 3.451707 4.813663 4.875618 3.851546 3.788235 25 C 3.001375 4.222582 3.631447 2.459918 3.518473 26 H 3.508330 4.463677 3.749165 2.874115 4.252839 27 H 3.960971 5.259257 4.624735 3.396258 4.290697 28 C 2.647139 3.583834 2.667532 1.472577 3.124869 29 H 3.559158 4.191027 2.940510 2.139230 4.136479 30 H 3.064768 4.110981 3.347802 2.127991 3.161139 6 7 8 9 10 6 H 0.000000 7 C 3.346492 0.000000 8 H 3.854484 1.097865 0.000000 9 H 4.217573 1.122296 1.758116 0.000000 10 C 3.541694 1.543617 2.212259 2.175576 0.000000 11 H 4.638492 2.194480 2.607906 2.456401 1.100591 12 H 3.301003 2.173549 2.490220 3.083232 1.111020 13 C 3.390777 2.528599 3.502439 2.878469 1.554577 14 H 4.263755 3.483153 4.375576 3.750718 2.216714 15 H 3.839901 2.647952 3.723269 2.583670 2.196168 16 C 2.179181 3.110177 3.999473 3.750556 2.502481 17 H 2.292777 3.502161 4.180985 4.339005 2.654653 18 H 2.761921 4.111091 5.052312 4.617020 3.495964 19 C 3.528407 4.258359 5.207222 4.248454 4.670527 20 H 3.864771 5.130765 6.104581 5.208729 5.313246 21 H 3.844380 3.838479 4.879622 3.678245 4.066649 22 C 4.668217 5.018830 5.846281 4.776329 5.753810 23 H 4.789316 5.662047 6.397069 5.552362 6.468931 24 H 5.611216 5.832197 6.716565 5.468505 6.442541 25 C 4.999354 4.462327 5.131837 4.004544 5.497974 26 H 5.389350 4.249360 4.981838 3.566792 5.172485 27 H 5.959260 5.420234 5.985061 4.900267 6.540575 28 C 4.177061 3.558327 4.003634 3.323980 4.845952 29 H 4.804474 3.383740 3.633351 2.945882 4.808352 30 H 4.459958 4.368479 4.654808 4.281376 5.698478 11 12 13 14 15 11 H 0.000000 12 H 1.769523 0.000000 13 C 2.219525 2.183231 0.000000 14 H 2.475854 2.678024 1.100053 0.000000 15 H 2.698647 3.086943 1.105416 1.761644 0.000000 16 C 3.462906 2.582370 1.548692 2.199147 2.188424 17 H 3.555911 2.260780 2.141538 2.513407 3.073452 18 H 4.363578 3.617473 2.232632 2.552135 2.614658 19 C 5.525624 5.246991 3.737988 4.519162 3.150074 20 H 6.182855 5.789592 4.170093 4.776487 3.697233 21 H 4.786496 4.798330 3.021565 3.715690 2.235696 22 C 6.529228 6.422271 5.022680 5.845152 4.272549 23 H 7.328754 7.013317 5.794589 6.655253 5.168938 24 H 7.130778 7.186040 5.558587 6.245596 4.698662 25 C 6.148589 6.262625 5.133838 6.048776 4.326372 26 H 5.661263 6.074440 4.795079 5.616425 3.855405 27 H 7.150255 7.306674 6.230081 7.135334 5.399329 28 C 5.567873 5.457763 4.863533 5.909599 4.310020 29 H 5.360359 5.483605 5.096063 6.122514 4.535535 30 H 6.479664 6.174225 5.765394 6.834528 5.304437 16 17 18 19 20 16 C 0.000000 17 H 1.120642 0.000000 18 H 1.095786 1.777557 0.000000 19 C 3.255683 4.309525 3.092515 0.000000 20 H 3.463203 4.450116 2.950068 1.102232 0.000000 21 H 2.971243 4.090377 2.875252 1.108156 1.767079 22 C 4.717020 5.760693 4.635817 1.545168 2.198256 23 H 5.246447 6.204611 5.130111 2.179398 2.555566 24 H 5.371294 6.457533 5.137292 2.182782 2.490273 25 C 5.147610 6.153201 5.366078 2.566294 3.523868 26 H 5.128289 6.165540 5.374620 2.870468 3.835058 27 H 6.241255 7.237516 6.432662 3.513886 4.353420 28 C 4.788136 5.622429 5.271016 3.041414 4.087136 29 H 5.295016 6.070407 5.912935 3.940834 5.027683 30 H 5.478944 6.231282 5.930357 3.646439 4.570549 21 22 23 24 25 21 H 0.000000 22 C 2.185875 0.000000 23 H 3.097674 1.107964 0.000000 24 H 2.552692 1.104649 1.767091 0.000000 25 C 2.798141 1.542199 2.175702 2.179500 0.000000 26 H 2.657729 2.174034 3.083315 2.471515 1.108135 27 H 3.822527 2.176042 2.467684 2.519016 1.105612 28 C 3.331152 2.590678 2.900495 3.534827 1.551007 29 H 3.992308 3.513526 3.933264 4.329456 2.184351 30 H 4.178723 3.020795 2.915945 3.990976 2.198509 26 27 28 29 30 26 H 0.000000 27 H 1.772538 0.000000 28 C 2.175843 2.180631 0.000000 29 H 2.389357 2.610603 1.105427 0.000000 30 H 3.075567 2.419793 1.109308 1.774940 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 -0.707380 -0.823987 -0.909076 2 6 0 0.857769 -0.696202 -1.065539 3 6 0 0.652026 0.789165 -0.671127 4 6 0 -0.697528 0.703040 -0.694633 5 1 0 -1.211691 -1.204645 -1.811575 6 1 0 1.092111 -0.816809 -2.146760 7 6 0 1.622040 1.633622 0.069897 8 1 0 1.948512 2.539906 -0.456765 9 1 0 1.088887 2.010676 0.982655 10 6 0 2.804386 0.752720 0.526869 11 1 0 3.410029 1.267191 1.288325 12 1 0 3.477013 0.577456 -0.339861 13 6 0 2.264833 -0.616231 1.028434 14 1 0 2.998955 -1.146982 1.652522 15 1 0 1.374993 -0.464382 1.666455 16 6 0 1.884719 -1.451970 -0.218763 17 1 0 2.823794 -1.531811 -0.825066 18 1 0 1.569900 -2.476678 0.008411 19 6 0 -1.320172 -1.431741 0.353721 20 1 0 -1.365845 -2.531382 0.293557 21 1 0 -0.693055 -1.197069 1.236707 22 6 0 -2.729197 -0.823901 0.534622 23 1 0 -3.344542 -1.051246 -0.358267 24 1 0 -3.238923 -1.307631 1.386933 25 6 0 -2.688847 0.702707 0.749612 26 1 0 -2.223100 0.918959 1.731588 27 1 0 -3.721507 1.094302 0.801038 28 6 0 -1.907553 1.468252 -0.349998 29 1 0 -1.653594 2.480322 0.014952 30 1 0 -2.542511 1.606973 -1.248970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6988853 0.7296188 0.6246261 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.2436697307 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000557 0.002160 0.008360 Ang= 0.99 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) = 0.193807480605E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0004 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 -0.000261544 0.001472096 0.000117911 2 6 -0.000002567 0.002709598 -0.002453731 3 6 -0.004420242 -0.004120714 0.009831573 4 6 0.004799563 -0.003227296 -0.000193609 5 1 0.001258107 0.001432306 0.000129451 6 1 0.003107499 0.001046718 0.002650827 7 6 -0.004877239 -0.001846170 0.002830911 8 1 0.001665066 -0.001605565 -0.004230864 9 1 0.002106586 0.000948507 -0.002842914 10 6 -0.002450443 -0.004654878 -0.000502480 11 1 -0.001866237 -0.000935187 0.001475211 12 1 0.000772866 0.001436363 0.002154107 13 6 0.000019384 0.001083319 -0.006374399 14 1 0.001596430 0.000712997 -0.001759508 15 1 0.000347149 0.000145518 0.000662536 16 6 0.002170769 0.010374055 -0.003603452 17 1 -0.004262121 -0.004764791 0.001251459 18 1 -0.002426845 0.001338888 0.003076547 19 6 -0.000657584 0.000089749 -0.000994727 20 1 -0.000559250 0.000185626 -0.000892348 21 1 -0.000017682 -0.000685108 -0.000311014 22 6 0.001540129 0.000360373 -0.001295653 23 1 0.000301881 -0.000009215 0.000398600 24 1 0.000398376 0.000526105 0.000311515 25 6 0.001070841 -0.000473707 -0.000396759 26 1 -0.000148165 -0.000415600 -0.000629683 27 1 0.000386637 -0.000075448 0.000092034 28 6 0.000588450 -0.001935169 0.001578614 29 1 -0.000227125 0.001258406 -0.000562598 30 1 0.000047312 -0.000371779 0.000482444 ------------------------------------------------------------------- Cartesian Forces: Max 0.010374055 RMS 0.002516797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006678537 RMS 0.001281487 Search for a local minimum. Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -9.31D-03 DEPred=-8.39D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-01 DXNew= 5.0454D+00 1.3256D+00 Trust test= 1.11D+00 RLast= 4.42D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00362 0.00506 0.00608 0.00698 0.00932 Eigenvalues --- 0.01376 0.01522 0.01892 0.02211 0.02513 Eigenvalues --- 0.02628 0.02786 0.03104 0.03528 0.03594 Eigenvalues --- 0.03887 0.04048 0.04350 0.04674 0.04837 Eigenvalues --- 0.05003 0.05182 0.05425 0.05518 0.05668 Eigenvalues --- 0.05847 0.05938 0.06020 0.06550 0.06750 Eigenvalues --- 0.07172 0.07528 0.07745 0.08145 0.08168 Eigenvalues --- 0.08288 0.08316 0.08486 0.08628 0.09027 Eigenvalues --- 0.09131 0.09807 0.10263 0.11752 0.12137 Eigenvalues --- 0.12255 0.13929 0.15553 0.16078 0.18062 Eigenvalues --- 0.18658 0.20086 0.21481 0.23318 0.23902 Eigenvalues --- 0.24662 0.26442 0.27806 0.28339 0.28514 Eigenvalues --- 0.28934 0.29494 0.31562 0.31577 0.31771 Eigenvalues --- 0.32153 0.32225 0.32248 0.32405 0.32450 Eigenvalues --- 0.32562 0.32632 0.32882 0.33142 0.33917 Eigenvalues --- 0.33996 0.34291 0.34499 0.35051 0.35722 Eigenvalues --- 0.35852 0.38575 0.40054 0.48422 RFO step: Lambda=-4.91537378D-03 EMin= 3.62236218D-03 Quartic linear search produced a step of 0.32816. Iteration 1 RMS(Cart)= 0.06396890 RMS(Int)= 0.00223585 Iteration 2 RMS(Cart)= 0.00274784 RMS(Int)= 0.00039421 Iteration 3 RMS(Cart)= 0.00000366 RMS(Int)= 0.00039420 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98224 -0.00336 0.00173 -0.00401 -0.00259 2.97965 R2 2.91404 -0.00395 0.00163 -0.01501 -0.01367 2.90037 R3 2.08190 -0.00133 -0.00076 -0.00541 -0.00617 2.07573 R4 2.89044 -0.00254 0.00018 -0.00625 -0.00607 2.88437 R5 2.93011 -0.00472 -0.00472 -0.01103 -0.01573 2.91439 R6 2.10304 -0.00217 -0.00612 -0.00036 -0.00649 2.09655 R7 2.89248 -0.00629 -0.04745 0.02036 -0.02703 2.86545 R8 2.55586 -0.00539 0.00599 -0.01764 -0.01139 2.54447 R9 2.80492 -0.00467 -0.00087 -0.01328 -0.01404 2.79088 R10 2.78277 -0.00137 0.00199 -0.00570 -0.00371 2.77906 R11 2.07466 0.00164 0.00311 0.00512 0.00823 2.08289 R12 2.12083 -0.00281 -0.00018 -0.01100 -0.01117 2.10966 R13 2.91701 -0.00166 -0.00110 0.00195 0.00109 2.91810 R14 2.07981 -0.00064 -0.00163 0.00025 -0.00137 2.07844 R15 2.09952 -0.00154 -0.00079 -0.00193 -0.00272 2.09680 R16 2.93773 -0.00668 0.00167 -0.01441 -0.01308 2.92465 R17 2.07880 -0.00023 -0.00372 0.00381 0.00009 2.07889 R18 2.08893 0.00013 0.00232 -0.00063 0.00168 2.09062 R19 2.92660 -0.00457 -0.00398 -0.00157 -0.00527 2.92134 R20 2.11771 -0.00369 -0.00441 -0.01103 -0.01545 2.10226 R21 2.07074 0.00038 0.00072 0.00425 0.00497 2.07570 R22 2.08292 -0.00023 0.00087 -0.00118 -0.00031 2.08260 R23 2.09411 -0.00046 0.00081 -0.00166 -0.00085 2.09326 R24 2.91994 -0.00260 0.00172 -0.00970 -0.00799 2.91195 R25 2.09375 -0.00047 -0.00019 -0.00176 -0.00195 2.09180 R26 2.08748 -0.00010 0.00055 -0.00011 0.00044 2.08793 R27 2.91433 -0.00150 0.00276 -0.00674 -0.00397 2.91037 R28 2.09407 -0.00073 -0.00069 -0.00200 -0.00269 2.09138 R29 2.08930 -0.00039 0.00015 -0.00062 -0.00048 2.08883 R30 2.93098 -0.00149 0.00385 -0.01026 -0.00639 2.92459 R31 2.08895 0.00103 -0.00829 0.00991 0.00162 2.09058 R32 2.09629 -0.00042 0.00097 -0.00170 -0.00073 2.09556 A1 1.49800 -0.00098 -0.00138 -0.00079 -0.00236 1.49564 A2 1.98314 0.00061 0.00078 0.00742 0.00821 1.99134 A3 2.10757 -0.00031 -0.00222 -0.01303 -0.01514 2.09243 A4 2.04767 0.00034 0.00207 0.00357 0.00576 2.05343 A5 1.85586 0.00062 0.00236 0.00469 0.00691 1.86277 A6 1.93439 -0.00031 -0.00102 -0.00118 -0.00224 1.93215 A7 1.49146 0.00007 0.00327 -0.00240 0.00094 1.49241 A8 1.87171 0.00085 0.00101 0.02034 0.02170 1.89340 A9 1.95940 0.00051 0.00892 -0.00523 0.00345 1.96284 A10 2.00568 0.00000 0.00736 -0.00819 -0.00208 2.00361 A11 1.92058 -0.00085 -0.00742 0.01986 0.01316 1.93374 A12 1.63783 0.00014 -0.00060 0.00326 0.00211 1.63994 A13 2.19603 0.00009 0.00308 -0.00475 -0.00467 2.19136 A14 2.34199 0.00025 0.00400 0.02800 0.03247 2.37447 A15 1.64271 0.00078 -0.00013 0.00453 0.00441 1.64712 A16 2.14347 0.00014 -0.00100 0.00362 0.00249 2.14595 A17 2.46988 -0.00096 0.00223 -0.00762 -0.00530 2.46458 A18 2.00919 -0.00056 -0.00404 -0.01749 -0.02173 1.98746 A19 1.86159 0.00075 0.00866 0.01571 0.02449 1.88608 A20 1.90042 -0.00065 -0.00892 -0.00202 -0.01214 1.88829 A21 1.82769 0.00045 0.00309 0.00974 0.01300 1.84069 A22 1.96636 -0.00020 -0.00060 -0.01433 -0.01605 1.95032 A23 1.89108 0.00041 0.00394 0.01279 0.01761 1.90869 A24 1.93859 0.00024 0.00402 -0.00520 -0.00106 1.93753 A25 1.89948 0.00036 0.00163 0.00085 0.00230 1.90178 A26 1.90943 -0.00004 -0.00763 0.01680 0.00917 1.91861 A27 1.85493 -0.00001 -0.00334 0.00175 -0.00157 1.85335 A28 1.95995 -0.00029 -0.00210 -0.01116 -0.01308 1.94687 A29 1.89959 -0.00025 0.00788 -0.00334 0.00433 1.90392 A30 1.95658 -0.00080 0.00532 -0.01823 -0.01257 1.94402 A31 1.92265 -0.00015 -0.00629 0.00089 -0.00551 1.91714 A32 1.87608 0.00005 0.01102 0.00683 0.01753 1.89361 A33 1.85046 0.00046 -0.00090 0.00908 0.00810 1.85857 A34 1.93940 0.00039 -0.01414 0.00929 -0.00457 1.93483 A35 1.91917 0.00006 0.00466 -0.00816 -0.00354 1.91563 A36 1.92169 0.00065 -0.00410 0.00381 -0.00227 1.91942 A37 1.87349 -0.00060 0.00597 0.01451 0.02051 1.89401 A38 1.96456 -0.00036 -0.00740 -0.00231 -0.00928 1.95528 A39 1.84261 0.00053 0.00320 0.01796 0.02150 1.86411 A40 1.99128 -0.00053 0.00845 -0.03357 -0.02494 1.96634 A41 1.86115 0.00034 -0.00539 0.00415 -0.00106 1.86009 A42 1.94759 -0.00008 -0.00063 -0.00587 -0.00644 1.94115 A43 1.92514 -0.00004 -0.00076 -0.00015 -0.00089 1.92425 A44 1.88145 -0.00016 -0.00009 0.00665 0.00639 1.88784 A45 1.85273 0.00010 -0.00060 0.00282 0.00219 1.85492 A46 1.94020 0.00015 -0.00063 -0.00284 -0.00337 1.93683 A47 1.91714 0.00004 0.00278 -0.00078 0.00201 1.91914 A48 1.90856 0.00013 0.00017 0.00082 0.00103 1.90960 A49 1.91649 -0.00010 -0.00189 -0.00243 -0.00424 1.91225 A50 1.96261 -0.00008 0.00234 0.00196 0.00408 1.96669 A51 1.85008 0.00015 -0.00005 0.00294 0.00286 1.85294 A52 1.90709 -0.00001 -0.00115 0.00175 0.00066 1.90775 A53 1.91558 -0.00007 0.00043 -0.00494 -0.00443 1.91114 A54 1.90467 0.00003 -0.00017 0.00213 0.00198 1.90665 A55 1.90991 -0.00002 0.00063 -0.00201 -0.00132 1.90859 A56 1.98552 -0.00015 -0.00192 -0.00259 -0.00464 1.98088 A57 1.85691 0.00001 -0.00080 0.00157 0.00075 1.85766 A58 1.89675 0.00014 0.00100 0.00254 0.00357 1.90032 A59 1.90567 -0.00001 0.00131 -0.00132 0.00003 1.90570 A60 1.90007 -0.00053 -0.00127 -0.00682 -0.00825 1.89183 A61 1.94362 0.00024 -0.00199 0.00556 0.00366 1.94728 A62 1.92374 0.00022 0.00135 0.00029 0.00164 1.92538 A63 1.91087 0.00037 0.00215 0.00559 0.00780 1.91868 A64 1.92616 -0.00004 0.00114 -0.00396 -0.00278 1.92337 A65 1.85934 -0.00024 -0.00133 -0.00048 -0.00184 1.85750 A66 3.49715 0.00007 0.01064 -0.01059 -0.00113 3.49602 A67 2.20706 -0.00024 -0.00608 -0.03690 -0.04379 2.16327 D1 0.10322 -0.00009 -0.00406 -0.01827 -0.02245 0.08077 D2 -1.85014 -0.00068 -0.01440 -0.01286 -0.02735 -1.87749 D3 2.16378 -0.00008 -0.00229 -0.01358 -0.01592 2.14786 D4 0.21042 -0.00067 -0.01264 -0.00817 -0.02082 0.18960 D5 -1.75629 -0.00019 -0.00575 -0.02196 -0.02761 -1.78390 D6 2.57354 -0.00079 -0.01610 -0.01655 -0.03251 2.54103 D7 -0.11833 0.00004 0.00515 0.02058 0.02580 -0.09253 D8 -3.06062 0.00032 0.00093 0.01991 0.02078 -3.03984 D9 -2.11663 -0.00018 0.00468 0.01201 0.01682 -2.09981 D10 1.22427 0.00010 0.00046 0.01134 0.01180 1.23607 D11 1.99104 -0.00052 0.00264 0.00714 0.00985 2.00089 D12 -0.95124 -0.00024 -0.00158 0.00647 0.00482 -0.94642 D13 0.71563 -0.00004 -0.01559 -0.07008 -0.08525 0.63038 D14 -1.59372 -0.00164 -0.03752 -0.14308 -0.18100 -1.77472 D15 2.72828 -0.00084 -0.01280 -0.11551 -0.12849 2.59980 D16 3.04610 -0.00019 -0.01383 -0.04916 -0.06251 2.98359 D17 0.73675 -0.00179 -0.03576 -0.12216 -0.15826 0.57849 D18 -1.22444 -0.00099 -0.01105 -0.09459 -0.10574 -1.33018 D19 -1.16202 -0.00049 -0.01775 -0.06638 -0.08388 -1.24591 D20 2.81181 -0.00208 -0.03968 -0.13939 -0.17964 2.63218 D21 0.85063 -0.00129 -0.01496 -0.11182 -0.12712 0.72351 D22 -1.48096 -0.00077 -0.00598 -0.02724 -0.03348 -1.51445 D23 0.57394 -0.00072 -0.00761 -0.02750 -0.03534 0.53860 D24 2.66708 -0.00079 -0.00473 -0.02447 -0.02948 2.63759 D25 -3.13805 0.00014 -0.00502 -0.02470 -0.02960 3.11554 D26 -1.08315 0.00019 -0.00665 -0.02497 -0.03145 -1.11460 D27 1.00999 0.00012 -0.00377 -0.02194 -0.02560 0.98439 D28 0.90142 -0.00052 -0.00863 -0.03180 -0.04040 0.86103 D29 2.95632 -0.00047 -0.01026 -0.03206 -0.04225 2.91407 D30 -1.23372 -0.00054 -0.00738 -0.02903 -0.03640 -1.27012 D31 -0.11770 0.00002 0.00489 0.02063 0.02564 -0.09206 D32 2.59638 0.00096 0.01713 0.07834 0.09491 2.69129 D33 1.74600 0.00099 0.00749 0.04144 0.04967 1.79567 D34 -1.82310 0.00193 0.01973 0.09916 0.11894 -1.70417 D35 -2.32476 0.00026 0.01097 0.05752 0.06943 -2.25533 D36 0.38932 0.00120 0.02321 0.11524 0.13870 0.52802 D37 0.20363 -0.00102 -0.01991 -0.07305 -0.09210 0.11154 D38 -1.79382 -0.00165 -0.02488 -0.10409 -0.12793 -1.92175 D39 2.44672 -0.00149 -0.01791 -0.11694 -0.13417 2.31256 D40 2.43576 -0.00105 -0.00806 -0.06968 -0.07742 2.35833 D41 0.43830 -0.00168 -0.01303 -0.10071 -0.11326 0.32505 D42 -1.60434 -0.00152 -0.00606 -0.11356 -0.11949 -1.72383 D43 0.12040 0.00001 -0.00496 -0.02063 -0.02583 0.09457 D44 2.99131 -0.00001 -0.00016 -0.01640 -0.01672 2.97459 D45 -2.53325 -0.00099 -0.01831 -0.07159 -0.09024 -2.62349 D46 0.33766 -0.00101 -0.01351 -0.06737 -0.08112 0.25654 D47 2.11622 -0.00228 -0.02351 -0.13513 -0.15814 1.95809 D48 -2.14810 -0.00154 -0.01617 -0.12240 -0.13827 -2.28637 D49 -0.11086 -0.00100 -0.01130 -0.10006 -0.11065 -0.22151 D50 -1.64029 -0.00098 -0.00736 -0.06473 -0.07141 -1.71170 D51 0.37857 -0.00024 -0.00002 -0.05200 -0.05154 0.32703 D52 2.41581 0.00030 0.00486 -0.02966 -0.02392 2.39189 D53 0.77421 0.00015 0.00509 0.01584 0.02098 0.79519 D54 2.88269 0.00040 0.00567 0.02182 0.02755 2.91024 D55 -1.34076 0.00040 0.00364 0.02489 0.02862 -1.31214 D56 -2.04448 0.00018 -0.00093 0.01142 0.01041 -2.03407 D57 0.06401 0.00044 -0.00035 0.01740 0.01697 0.08098 D58 2.12374 0.00044 -0.00238 0.02047 0.01804 2.14178 D59 -2.88772 0.00059 0.01449 0.05225 0.06682 -2.82090 D60 1.35922 0.00024 0.01527 0.05260 0.06795 1.42718 D61 -0.71432 0.00035 0.00917 0.04634 0.05589 -0.65843 D62 1.14435 0.00203 0.02805 0.08837 0.11645 1.26080 D63 -0.89189 0.00168 0.02884 0.08872 0.11758 -0.77431 D64 -2.96543 0.00179 0.02274 0.08246 0.10552 -2.85992 D65 -0.86939 0.00134 0.02221 0.07665 0.09889 -0.77050 D66 -2.90564 0.00100 0.02299 0.07700 0.10002 -2.80561 D67 1.30401 0.00111 0.01689 0.07074 0.08796 1.39196 D68 -2.82132 -0.00043 -0.00691 -0.01786 -0.02504 -2.84636 D69 -0.76521 -0.00046 -0.00873 -0.01740 -0.02632 -0.79153 D70 1.32569 -0.00045 -0.00001 -0.02263 -0.02320 1.30249 D71 -0.66043 -0.00035 -0.00889 -0.02008 -0.02891 -0.68934 D72 1.39568 -0.00038 -0.01070 -0.01962 -0.03018 1.36549 D73 -2.79661 -0.00037 -0.00198 -0.02485 -0.02706 -2.82367 D74 1.38839 -0.00069 -0.00921 -0.02671 -0.03587 1.35252 D75 -2.83868 -0.00072 -0.01102 -0.02625 -0.03715 -2.87583 D76 -0.74778 -0.00071 -0.00230 -0.03148 -0.03403 -0.78181 D77 -1.00023 0.00019 0.00596 0.04079 0.04696 -0.95327 D78 1.01679 0.00009 0.01270 0.06929 0.08188 1.09867 D79 3.05456 0.00056 0.01260 0.06783 0.08060 3.13516 D80 3.13618 0.00090 0.00056 0.05305 0.05382 -3.09319 D81 -1.12999 0.00080 0.00731 0.08156 0.08875 -1.04124 D82 0.90778 0.00127 0.00720 0.08009 0.08747 0.99524 D83 1.09289 0.00006 0.00737 0.04130 0.04880 1.14169 D84 3.10991 -0.00003 0.01412 0.06980 0.08373 -3.08955 D85 -1.13551 0.00043 0.01401 0.06834 0.08245 -1.05306 D86 1.02985 0.00019 0.00376 0.01891 0.02266 1.05251 D87 3.05295 0.00039 0.00273 0.02154 0.02429 3.07724 D88 -1.09196 0.00017 0.00355 0.01480 0.01836 -1.07360 D89 -1.10984 0.00031 0.00501 0.02356 0.02856 -1.08129 D90 0.91326 0.00051 0.00397 0.02619 0.03019 0.94345 D91 3.05153 0.00029 0.00479 0.01946 0.02426 3.07579 D92 3.12804 0.00007 0.00440 0.02229 0.02666 -3.12849 D93 -1.13204 0.00027 0.00336 0.02493 0.02829 -1.10376 D94 1.00623 0.00005 0.00418 0.01819 0.02236 1.02859 D95 -1.18585 0.00017 0.00143 0.00668 0.00811 -1.17773 D96 3.07193 0.00015 0.00213 0.00472 0.00684 3.07877 D97 0.93535 0.00028 0.00129 0.00974 0.01100 0.94635 D98 2.97469 0.00007 0.00046 0.00311 0.00360 2.97829 D99 0.94928 0.00005 0.00116 0.00116 0.00233 0.95161 D100 -1.18730 0.00018 0.00032 0.00618 0.00649 -1.18081 D101 0.95294 -0.00007 0.00093 0.00136 0.00229 0.95523 D102 -1.07247 -0.00008 0.00163 -0.00060 0.00102 -1.07145 D103 3.07414 0.00004 0.00079 0.00442 0.00518 3.07931 D104 -0.71173 -0.00010 -0.00452 -0.02088 -0.02535 -0.73708 D105 -2.84020 -0.00029 -0.00261 -0.02692 -0.02948 -2.86969 D106 1.40176 -0.00019 -0.00294 -0.02735 -0.03026 1.37150 D107 1.41386 -0.00005 -0.00529 -0.01804 -0.02333 1.39053 D108 -0.71461 -0.00024 -0.00339 -0.02408 -0.02747 -0.74208 D109 -2.75583 -0.00014 -0.00371 -0.02451 -0.02825 -2.78408 D110 -2.85065 0.00004 -0.00498 -0.01550 -0.02046 -2.87111 D111 1.30407 -0.00015 -0.00308 -0.02154 -0.02460 1.27947 D112 -0.73716 -0.00005 -0.00341 -0.02197 -0.02537 -0.76253 Item Value Threshold Converged? Maximum Force 0.006679 0.000450 NO RMS Force 0.001281 0.000300 NO Maximum Displacement 0.296602 0.001800 NO RMS Displacement 0.064242 0.001200 NO Predicted change in Energy=-4.795742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711236 -0.848955 -0.896114 2 6 0 0.847253 -0.686357 -1.071768 3 6 0 0.595532 0.815929 -0.830442 4 6 0 -0.744084 0.682747 -0.804201 5 1 0 -1.212464 -1.319111 -1.753009 6 1 0 1.107326 -0.908402 -2.127197 7 6 0 1.579377 1.775551 -0.289769 8 1 0 1.911365 2.532527 -1.018919 9 1 0 1.087738 2.349349 0.532033 10 6 0 2.768100 0.974880 0.285032 11 1 0 3.361396 1.591308 0.976205 12 1 0 3.450272 0.696607 -0.544652 13 6 0 2.253780 -0.313539 0.971099 14 1 0 3.015682 -0.744787 1.637245 15 1 0 1.379032 -0.077434 1.605910 16 6 0 1.846082 -1.323878 -0.125632 17 1 0 2.768674 -1.567529 -0.697508 18 1 0 1.474754 -2.271077 0.288427 19 6 0 -1.277169 -1.380195 0.418124 20 1 0 -1.312260 -2.481699 0.421026 21 1 0 -0.623171 -1.088136 1.263110 22 6 0 -2.684486 -0.783047 0.611427 23 1 0 -3.333792 -1.091437 -0.230354 24 1 0 -3.143058 -1.204480 1.524046 25 6 0 -2.669540 0.754053 0.706334 26 1 0 -2.162238 1.056799 1.642177 27 1 0 -3.707668 1.126721 0.778664 28 6 0 -1.965260 1.439251 -0.489341 29 1 0 -1.738070 2.492834 -0.239901 30 1 0 -2.640467 1.463748 -1.368662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576762 0.000000 3 C 2.117497 1.542227 0.000000 4 C 1.534809 2.116221 1.346476 0.000000 5 H 1.098429 2.259845 2.945908 2.264299 0.000000 6 H 2.196877 1.109447 2.217391 2.776652 2.385398 7 C 3.535901 2.684869 1.476873 2.618651 4.417282 8 H 4.281068 3.390626 2.171094 3.243332 5.013214 9 H 3.937646 3.441732 2.109498 2.814010 4.895911 10 C 4.102104 2.879283 2.447366 3.688795 5.026022 11 H 5.103606 3.962684 3.393404 4.566212 6.069542 12 H 4.453137 2.994352 2.871489 4.202401 5.221527 13 C 3.544640 2.508110 2.696486 3.623737 4.521812 14 H 4.507623 3.470482 3.792418 4.704716 5.449852 15 H 3.350311 2.797059 2.710679 3.300626 4.420401 16 C 2.712760 1.516333 2.576704 3.346037 3.464546 17 H 3.558871 2.146717 3.228171 4.173080 4.126167 18 H 2.864283 2.180648 3.399192 3.852552 3.506400 19 C 1.526341 2.685956 3.144661 2.456418 2.172956 20 H 2.182187 3.180438 4.010012 3.440600 2.467387 21 H 2.174215 2.788410 3.081179 2.724779 3.081816 22 C 2.484097 3.913525 3.923548 2.813843 2.836331 23 H 2.716586 4.284065 4.408826 3.191179 2.621135 24 H 3.449251 4.788453 4.858264 3.838937 3.805184 25 C 2.995401 4.195743 3.609184 2.448301 3.531210 26 H 3.490018 4.411477 3.711760 2.852340 4.251389 27 H 3.960654 5.240100 4.604709 3.389012 4.314800 28 C 2.640820 3.573187 2.657544 1.470614 3.126039 29 H 3.557043 4.181286 2.933675 2.140761 4.134813 30 H 3.048578 4.107954 3.343807 2.127169 3.151383 6 7 8 9 10 6 H 0.000000 7 C 3.286728 0.000000 8 H 3.703343 1.102220 0.000000 9 H 4.205334 1.116383 1.765608 0.000000 10 C 3.481921 1.544194 2.204665 2.184901 0.000000 11 H 4.578262 2.193679 2.639887 2.437507 1.099865 12 H 3.251138 2.174703 2.442082 3.077722 1.109581 13 C 3.356733 2.531582 3.489630 2.939967 1.547656 14 H 4.223697 3.482593 4.360678 3.809480 2.201597 15 H 3.834113 2.658438 3.739653 2.669708 2.186686 16 C 2.173624 3.115210 3.959051 3.807914 2.510588 17 H 2.288785 3.571675 4.201041 4.436130 2.725662 18 H 2.797700 4.089066 4.997439 4.643002 3.494138 19 C 3.519527 4.315055 5.247975 4.417608 4.682766 20 H 3.850078 5.195284 6.132509 5.395492 5.349372 21 H 3.810657 3.932347 4.974006 3.908706 4.088201 22 C 4.679061 5.053623 5.896856 4.903864 5.738252 23 H 4.832706 5.688795 6.423911 5.654217 6.462847 24 H 5.611150 5.871278 6.780789 5.613682 6.420791 25 C 5.005734 4.482072 5.208086 4.085644 5.458406 26 H 5.362858 4.271850 5.084630 3.669530 5.114371 27 H 5.980796 5.432805 6.064745 4.954953 6.496330 28 C 4.199385 3.566144 4.062503 3.345486 4.818713 29 H 4.819395 3.394472 3.731866 2.932859 4.783860 30 H 4.499825 4.366728 4.688687 4.277434 5.676821 11 12 13 14 15 11 H 0.000000 12 H 1.766747 0.000000 13 C 2.203471 2.179333 0.000000 14 H 2.452312 2.650879 1.100099 0.000000 15 H 2.666646 3.084493 1.106307 1.767757 0.000000 16 C 3.465333 2.613687 1.545905 2.193409 2.184033 17 H 3.623656 2.369442 2.149851 2.487768 3.075260 18 H 4.353215 3.661126 2.214696 2.554081 2.560663 19 C 5.536928 5.252499 3.729764 4.507612 3.188013 20 H 6.224201 5.806537 4.209530 4.819454 3.798354 21 H 4.810251 4.800651 2.993679 3.674114 2.268886 22 C 6.505637 6.415695 4.973557 5.791863 4.242530 23 H 7.312897 7.022778 5.767979 6.627512 5.158564 24 H 7.101020 7.166983 5.497762 6.176909 4.661141 25 C 6.094753 6.246628 5.044694 5.952719 4.229839 26 H 5.589254 6.034255 4.672193 5.482389 3.718655 27 H 7.087068 7.291931 6.135979 7.031581 5.292337 28 C 5.526682 5.466495 4.796401 5.839706 4.227848 29 H 5.319419 5.498927 5.027636 6.050126 4.441804 30 H 6.444923 6.193916 5.708493 6.775332 5.232561 16 17 18 19 20 16 C 0.000000 17 H 1.112467 0.000000 18 H 1.098415 1.772365 0.000000 19 C 3.170732 4.201021 2.895440 0.000000 20 H 3.408007 4.329070 2.798105 1.102067 0.000000 21 H 2.842779 3.946955 2.598200 1.107706 1.768041 22 C 4.621883 5.662657 4.429203 1.540939 2.191957 23 H 5.186145 6.138811 4.978233 2.175685 2.538447 24 H 5.256160 6.325795 4.897813 2.176115 2.489932 25 C 5.039922 6.077392 5.147935 2.564522 3.520469 26 H 4.985921 6.055999 5.112251 2.867157 3.838572 27 H 6.137371 7.168059 6.216338 3.510262 4.345869 28 C 4.721599 5.611969 5.119098 3.040763 4.077870 29 H 5.237031 6.083313 5.770288 3.955475 5.036280 30 H 5.426335 6.236818 5.799130 3.624803 4.531409 21 22 23 24 25 21 H 0.000000 22 C 2.183298 0.000000 23 H 3.094821 1.106932 0.000000 24 H 2.536032 1.104883 1.768354 0.000000 25 C 2.809144 1.540100 2.173580 2.174563 0.000000 26 H 2.667052 2.172607 3.081206 2.467660 1.106712 27 H 3.828106 2.173035 2.465385 2.511748 1.105360 28 C 3.355589 2.582167 2.888657 3.525656 1.547625 29 H 4.040469 3.514521 3.923445 4.330777 2.187774 30 H 4.184235 2.995125 2.881912 3.967341 2.193199 26 27 28 29 30 26 H 0.000000 27 H 1.771693 0.000000 28 C 2.174497 2.177497 0.000000 29 H 2.405065 2.604430 1.106287 0.000000 30 H 3.075624 2.421469 1.108923 1.774102 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 -0.717111 -0.789709 -0.944062 2 6 0 0.852113 -0.690605 -1.061931 3 6 0 0.668239 0.785154 -0.653530 4 6 0 -0.676524 0.720842 -0.675308 5 1 0 -1.215078 -1.131043 -1.861703 6 1 0 1.132470 -0.803238 -2.129446 7 6 0 1.681856 1.622871 0.018751 8 1 0 2.072858 2.440062 -0.609107 9 1 0 1.194841 2.123537 0.889649 10 6 0 2.811468 0.699697 0.524970 11 1 0 3.413606 1.200319 1.297311 12 1 0 3.503621 0.483014 -0.314757 13 6 0 2.213319 -0.630070 1.043792 14 1 0 2.932448 -1.174733 1.673406 15 1 0 1.332683 -0.422625 1.680472 16 6 0 1.789088 -1.484607 -0.172603 17 1 0 2.715218 -1.709304 -0.746518 18 1 0 1.358838 -2.452176 0.119307 19 6 0 -1.348049 -1.437897 0.285364 20 1 0 -1.437927 -2.529021 0.159186 21 1 0 -0.706065 -1.279933 1.174137 22 6 0 -2.729118 -0.793385 0.512837 23 1 0 -3.367326 -0.968166 -0.374541 24 1 0 -3.235330 -1.292139 1.358864 25 6 0 -2.640639 0.719649 0.786345 26 1 0 -2.147307 0.885520 1.763035 27 1 0 -3.660662 1.135881 0.876485 28 6 0 -1.867504 1.499609 -0.304099 29 1 0 -1.595827 2.504023 0.071689 30 1 0 -2.513890 1.660724 -1.190630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6963505 0.7403092 0.6315165 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 422.3144357539 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.002673 0.000413 0.009531 Ang= -1.14 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) = 0.142734661175E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0003 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 -0.000793399 -0.000972031 0.000277259 2 6 -0.004101657 0.000802307 -0.007651950 3 6 -0.001242633 -0.000958687 0.005951197 4 6 -0.000305593 0.000815327 -0.001432884 5 1 0.000719943 0.001269117 -0.001577712 6 1 0.002482950 0.000388042 0.001197333 7 6 -0.001043660 0.001087335 0.000892745 8 1 0.000805209 -0.001294897 -0.002127420 9 1 0.001506500 0.000698771 -0.001632744 10 6 -0.000687707 -0.002218202 -0.000191167 11 1 -0.001141848 0.000309120 0.001435035 12 1 0.000651217 0.000995685 0.001386571 13 6 0.000889709 0.000365314 -0.003313843 14 1 0.001241611 0.000012347 -0.000671264 15 1 0.000527206 -0.000169405 0.001084390 16 6 0.005788594 0.004310347 0.002362066 17 1 -0.001541140 -0.003644561 0.000117914 18 1 -0.001351532 0.000288249 0.002154816 19 6 -0.000267877 -0.001680319 0.000442146 20 1 -0.000477513 -0.000410635 -0.000267862 21 1 -0.000198722 -0.000469922 0.000254539 22 6 -0.000367727 -0.000144593 0.000017279 23 1 -0.000112827 -0.000203819 -0.000026778 24 1 -0.000154355 0.000151971 0.000350629 25 6 -0.000362344 0.000291236 0.000194457 26 1 0.000209592 -0.000103881 -0.000008745 27 1 0.000037602 0.000163734 0.000328668 28 6 -0.000367502 -0.000186877 0.000764539 29 1 -0.000294305 0.000648287 -0.000278025 30 1 -0.000047791 -0.000139360 -0.000031188 ------------------------------------------------------------------- Cartesian Forces: Max 0.007651950 RMS 0.001698508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004925624 RMS 0.000679461 Search for a local minimum. Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -5.11D-03 DEPred=-4.80D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-01 DXNew= 5.0454D+00 2.1994D+00 Trust test= 1.06D+00 RLast= 7.33D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00513 0.00557 0.00645 0.00919 Eigenvalues --- 0.01359 0.01490 0.01947 0.02209 0.02513 Eigenvalues --- 0.02616 0.02780 0.03118 0.03483 0.03577 Eigenvalues --- 0.04006 0.04075 0.04360 0.04682 0.04833 Eigenvalues --- 0.04944 0.05174 0.05405 0.05470 0.05615 Eigenvalues --- 0.05817 0.05916 0.06042 0.06519 0.06616 Eigenvalues --- 0.07100 0.07590 0.07795 0.08231 0.08287 Eigenvalues --- 0.08305 0.08341 0.08441 0.08701 0.08969 Eigenvalues --- 0.09010 0.09770 0.10292 0.11747 0.12100 Eigenvalues --- 0.12238 0.14116 0.15637 0.16240 0.17951 Eigenvalues --- 0.19177 0.20023 0.21628 0.23536 0.23875 Eigenvalues --- 0.25267 0.26463 0.28080 0.28372 0.28736 Eigenvalues --- 0.29259 0.29650 0.31516 0.31576 0.31879 Eigenvalues --- 0.32069 0.32225 0.32299 0.32403 0.32453 Eigenvalues --- 0.32563 0.32633 0.32874 0.33180 0.33884 Eigenvalues --- 0.33988 0.34294 0.34503 0.35033 0.35774 Eigenvalues --- 0.36098 0.38565 0.42112 0.49906 RFO step: Lambda=-3.12174232D-03 EMin= 2.98050845D-03 Quartic linear search produced a step of 1.07943. Iteration 1 RMS(Cart)= 0.09538051 RMS(Int)= 0.00855703 Iteration 2 RMS(Cart)= 0.01102096 RMS(Int)= 0.00121115 Iteration 3 RMS(Cart)= 0.00011328 RMS(Int)= 0.00120695 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00120695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97965 0.00156 -0.00279 0.01283 0.00889 2.98854 R2 2.90037 0.00080 -0.01475 0.01326 -0.00205 2.89832 R3 2.07573 0.00036 -0.00666 0.00387 -0.00279 2.07294 R4 2.88437 0.00183 -0.00655 0.01999 0.01320 2.89757 R5 2.91439 0.00025 -0.01698 0.01429 -0.00302 2.91137 R6 2.09655 -0.00063 -0.00700 -0.00113 -0.00813 2.08842 R7 2.86545 0.00493 -0.02917 0.03846 0.00827 2.87372 R8 2.54447 0.00102 -0.01229 0.01111 0.00053 2.54500 R9 2.79088 0.00077 -0.01515 0.01063 -0.00408 2.78680 R10 2.77906 0.00111 -0.00400 0.00796 0.00395 2.78301 R11 2.08289 0.00076 0.00888 0.00111 0.00999 2.09288 R12 2.10966 -0.00151 -0.01206 -0.00263 -0.01470 2.09496 R13 2.91810 0.00064 0.00118 0.00297 0.00500 2.92311 R14 2.07844 0.00046 -0.00148 0.00437 0.00289 2.08134 R15 2.09680 -0.00089 -0.00294 0.00033 -0.00260 2.09420 R16 2.92465 -0.00204 -0.01412 0.00382 -0.01076 2.91389 R17 2.07889 0.00045 0.00009 0.00275 0.00284 2.08173 R18 2.09062 0.00017 0.00182 0.00105 0.00286 2.09348 R19 2.92134 -0.00111 -0.00569 0.00181 -0.00354 2.91780 R20 2.10226 -0.00054 -0.01668 0.00029 -0.01639 2.08587 R21 2.07570 0.00102 0.00536 0.00285 0.00822 2.08392 R22 2.08260 0.00042 -0.00034 0.00242 0.00208 2.08469 R23 2.09326 -0.00005 -0.00092 0.00067 -0.00024 2.09302 R24 2.91195 0.00058 -0.00863 0.01040 0.00173 2.91368 R25 2.09180 0.00014 -0.00211 0.00179 -0.00031 2.09149 R26 2.08793 0.00030 0.00048 0.00202 0.00249 2.09042 R27 2.91037 0.00064 -0.00428 0.00765 0.00378 2.91414 R28 2.09138 0.00006 -0.00290 0.00198 -0.00092 2.09046 R29 2.08883 0.00004 -0.00051 0.00159 0.00108 2.08990 R30 2.92459 0.00074 -0.00690 0.00631 -0.00032 2.92427 R31 2.09058 0.00049 0.00175 -0.00264 -0.00088 2.08970 R32 2.09556 0.00005 -0.00079 0.00121 0.00043 2.09599 A1 1.49564 -0.00025 -0.00255 0.00248 -0.00134 1.49429 A2 1.99134 -0.00008 0.00886 -0.00899 0.00021 1.99155 A3 2.09243 0.00057 -0.01635 0.01027 -0.00548 2.08694 A4 2.05343 0.00010 0.00622 -0.01101 -0.00402 2.04940 A5 1.86277 0.00015 0.00746 0.00913 0.01634 1.87911 A6 1.93215 -0.00039 -0.00242 -0.00096 -0.00381 1.92834 A7 1.49241 0.00008 0.00102 -0.00022 0.00142 1.49383 A8 1.89340 0.00042 0.02342 0.00003 0.02515 1.91856 A9 1.96284 0.00063 0.00372 -0.00387 -0.00043 1.96241 A10 2.00361 -0.00114 -0.00224 -0.01414 -0.01940 1.98421 A11 1.93374 -0.00078 0.01421 -0.02041 -0.00424 1.92949 A12 1.63994 0.00010 0.00228 0.00239 0.00208 1.64202 A13 2.19136 -0.00073 -0.00504 -0.00209 -0.01608 2.17528 A14 2.37447 0.00098 0.03505 0.01668 0.05292 2.42738 A15 1.64712 0.00005 0.00476 0.00000 0.00457 1.65169 A16 2.14595 -0.00029 0.00268 -0.00026 0.00163 2.14758 A17 2.46458 0.00022 -0.00572 0.00383 -0.00111 2.46347 A18 1.98746 -0.00071 -0.02346 -0.00882 -0.03252 1.95494 A19 1.88608 0.00029 0.02644 0.00829 0.03501 1.92109 A20 1.88829 0.00080 -0.01310 0.01024 -0.00638 1.88191 A21 1.84069 0.00032 0.01403 -0.00026 0.01430 1.85499 A22 1.95032 -0.00046 -0.01732 -0.01022 -0.02926 1.92105 A23 1.90869 -0.00023 0.01901 0.00134 0.02180 1.93049 A24 1.93753 -0.00027 -0.00114 -0.00575 -0.00597 1.93156 A25 1.90178 -0.00024 0.00248 -0.00423 -0.00194 1.89984 A26 1.91861 0.00101 0.00990 0.00866 0.01710 1.93571 A27 1.85335 0.00020 -0.00170 0.00049 -0.00142 1.85193 A28 1.94687 -0.00031 -0.01412 -0.00054 -0.01388 1.93299 A29 1.90392 -0.00043 0.00467 0.00100 0.00566 1.90958 A30 1.94402 -0.00029 -0.01356 -0.00224 -0.01483 1.92919 A31 1.91714 0.00002 -0.00595 0.00210 -0.00396 1.91318 A32 1.89361 -0.00012 0.01892 0.01159 0.02905 1.92266 A33 1.85857 0.00000 0.00875 -0.00431 0.00406 1.86263 A34 1.93483 0.00043 -0.00494 -0.00310 -0.00703 1.92779 A35 1.91563 -0.00005 -0.00382 -0.00446 -0.00827 1.90736 A36 1.91942 0.00094 -0.00245 0.00896 0.00225 1.92167 A37 1.89401 -0.00072 0.02214 0.00276 0.02547 1.91948 A38 1.95528 -0.00024 -0.01002 -0.00805 -0.01873 1.93655 A39 1.86411 0.00053 0.02321 0.00919 0.03511 1.89922 A40 1.96634 -0.00039 -0.02692 -0.00576 -0.03149 1.93485 A41 1.86009 -0.00014 -0.00115 -0.00644 -0.00954 1.85054 A42 1.94115 0.00011 -0.00696 0.00070 -0.00584 1.93530 A43 1.92425 0.00013 -0.00096 0.00238 0.00170 1.92596 A44 1.88784 0.00007 0.00690 0.00718 0.01291 1.90076 A45 1.85492 0.00001 0.00237 -0.00195 0.00020 1.85512 A46 1.93683 -0.00008 -0.00364 -0.00265 -0.00568 1.93115 A47 1.91914 -0.00025 0.00217 -0.00597 -0.00374 1.91540 A48 1.90960 0.00005 0.00112 0.00053 0.00179 1.91138 A49 1.91225 0.00000 -0.00458 0.00121 -0.00309 1.90916 A50 1.96669 0.00006 0.00440 0.00052 0.00419 1.97088 A51 1.85294 0.00001 0.00309 -0.00236 0.00062 1.85356 A52 1.90775 -0.00010 0.00071 0.00006 0.00094 1.90868 A53 1.91114 -0.00002 -0.00479 -0.00014 -0.00467 1.90647 A54 1.90665 0.00006 0.00214 0.00040 0.00269 1.90935 A55 1.90859 -0.00008 -0.00143 0.00192 0.00059 1.90918 A56 1.98088 0.00004 -0.00501 -0.00248 -0.00790 1.97298 A57 1.85766 -0.00003 0.00081 -0.00155 -0.00081 1.85685 A58 1.90032 0.00000 0.00386 -0.00011 0.00382 1.90414 A59 1.90570 0.00001 0.00003 0.00184 0.00204 1.90774 A60 1.89183 0.00026 -0.00890 0.00198 -0.00763 1.88419 A61 1.94728 -0.00006 0.00395 0.00041 0.00458 1.95186 A62 1.92538 0.00000 0.00177 -0.00018 0.00176 1.92714 A63 1.91868 0.00004 0.00842 0.00080 0.00965 1.92833 A64 1.92337 -0.00017 -0.00301 -0.00093 -0.00396 1.91941 A65 1.85750 -0.00009 -0.00198 -0.00217 -0.00424 1.85327 A66 3.49602 -0.00107 -0.00122 -0.01436 -0.01798 3.47804 A67 2.16327 0.00102 -0.04727 0.04509 -0.00482 2.15846 D1 0.08077 0.00010 -0.02423 -0.02322 -0.04760 0.03317 D2 -1.87749 -0.00061 -0.02952 -0.01905 -0.04910 -1.92659 D3 2.14786 0.00008 -0.01718 -0.03565 -0.05265 2.09522 D4 0.18960 -0.00063 -0.02248 -0.03149 -0.05415 0.13545 D5 -1.78390 0.00002 -0.02980 -0.03619 -0.06517 -1.84907 D6 2.54103 -0.00070 -0.03509 -0.03203 -0.06667 2.47435 D7 -0.09253 -0.00009 0.02785 0.02656 0.05457 -0.03796 D8 -3.03984 -0.00005 0.02243 0.01269 0.03463 -3.00521 D9 -2.09981 0.00012 0.01816 0.03725 0.05569 -2.04411 D10 1.23607 0.00017 0.01273 0.02338 0.03575 1.27182 D11 2.00089 0.00045 0.01063 0.03886 0.04985 2.05074 D12 -0.94642 0.00049 0.00521 0.02499 0.02991 -0.91651 D13 0.63038 -0.00064 -0.09202 -0.05604 -0.14839 0.48199 D14 -1.77472 -0.00088 -0.19538 -0.07059 -0.26297 -2.03769 D15 2.59980 -0.00078 -0.13869 -0.05830 -0.19844 2.40136 D16 2.98359 -0.00103 -0.06747 -0.08935 -0.15789 2.82570 D17 0.57849 -0.00127 -0.17083 -0.10390 -0.27247 0.30602 D18 -1.33018 -0.00117 -0.11414 -0.09161 -0.20794 -1.53812 D19 -1.24591 -0.00085 -0.09055 -0.06821 -0.15973 -1.40563 D20 2.63218 -0.00110 -0.19391 -0.08275 -0.27431 2.35787 D21 0.72351 -0.00100 -0.13722 -0.07046 -0.20978 0.51373 D22 -1.51445 -0.00028 -0.03614 -0.01444 -0.05168 -1.56612 D23 0.53860 -0.00012 -0.03815 -0.01492 -0.05397 0.48463 D24 2.63759 -0.00030 -0.03183 -0.01635 -0.04945 2.58815 D25 3.11554 -0.00028 -0.03195 -0.02650 -0.05788 3.05766 D26 -1.11460 -0.00011 -0.03395 -0.02698 -0.06017 -1.17478 D27 0.98439 -0.00030 -0.02763 -0.02841 -0.05565 0.92874 D28 0.86103 -0.00024 -0.04360 -0.01848 -0.06210 0.79893 D29 2.91407 -0.00008 -0.04561 -0.01896 -0.06439 2.84968 D30 -1.27012 -0.00026 -0.03929 -0.02039 -0.05987 -1.32999 D31 -0.09206 -0.00011 0.02768 0.02643 0.05429 -0.03776 D32 2.69129 0.00096 0.10245 0.06802 0.16678 2.85807 D33 1.79567 0.00042 0.05361 0.02616 0.08211 1.87777 D34 -1.70417 0.00148 0.12838 0.06775 0.19460 -1.50957 D35 -2.25533 -0.00112 0.07495 -0.01867 0.05911 -2.19622 D36 0.52802 -0.00006 0.14972 0.02293 0.17160 0.69962 D37 0.11154 -0.00018 -0.09941 -0.01559 -0.11288 -0.00135 D38 -1.92175 -0.00092 -0.13809 -0.03318 -0.17230 -2.09405 D39 2.31256 -0.00015 -0.14482 -0.02228 -0.16529 2.14727 D40 2.35833 -0.00098 -0.08357 -0.05143 -0.13333 2.22500 D41 0.32505 -0.00171 -0.12225 -0.06901 -0.19275 0.13230 D42 -1.72383 -0.00095 -0.12899 -0.05812 -0.18573 -1.90956 D43 0.09457 0.00013 -0.02788 -0.02718 -0.05561 0.03895 D44 2.97459 -0.00005 -0.01804 -0.00962 -0.02794 2.94665 D45 -2.62349 -0.00046 -0.09741 -0.06878 -0.16858 -2.79207 D46 0.25654 -0.00064 -0.08757 -0.05122 -0.14091 0.11563 D47 1.95809 -0.00137 -0.17070 -0.04420 -0.21401 1.74407 D48 -2.28637 -0.00119 -0.14925 -0.04424 -0.19304 -2.47941 D49 -0.22151 -0.00087 -0.11944 -0.03249 -0.15061 -0.37212 D50 -1.71170 -0.00029 -0.07708 0.01062 -0.06535 -1.77705 D51 0.32703 -0.00012 -0.05563 0.01058 -0.04437 0.28266 D52 2.39189 0.00020 -0.02582 0.02233 -0.00194 2.38995 D53 0.79519 -0.00009 0.02265 0.00173 0.02427 0.81946 D54 2.91024 0.00010 0.02973 0.00430 0.03408 2.94432 D55 -1.31214 -0.00005 0.03089 0.00174 0.03283 -1.27931 D56 -2.03407 0.00007 0.01123 -0.01950 -0.00885 -2.04292 D57 0.08098 0.00026 0.01832 -0.01693 0.00096 0.08194 D58 2.14178 0.00011 0.01948 -0.01949 -0.00029 2.14149 D59 -2.82090 0.00023 0.07213 0.02758 0.09993 -2.72097 D60 1.42718 0.00029 0.07335 0.03285 0.10623 1.53340 D61 -0.65843 0.00036 0.06033 0.02901 0.09005 -0.56838 D62 1.26080 0.00088 0.12570 0.03852 0.16425 1.42505 D63 -0.77431 0.00094 0.12692 0.04379 0.17054 -0.60377 D64 -2.85992 0.00101 0.11390 0.03996 0.15437 -2.70555 D65 -0.77050 0.00090 0.10674 0.04404 0.15093 -0.61957 D66 -2.80561 0.00096 0.10797 0.04931 0.15723 -2.64839 D67 1.39196 0.00103 0.09494 0.04547 0.14105 1.53302 D68 -2.84636 -0.00049 -0.02703 -0.02389 -0.05154 -2.89791 D69 -0.79153 -0.00065 -0.02841 -0.02927 -0.05796 -0.84949 D70 1.30249 -0.00076 -0.02504 -0.02639 -0.05257 1.24992 D71 -0.68934 -0.00033 -0.03120 -0.02544 -0.05680 -0.74614 D72 1.36549 -0.00049 -0.03258 -0.03082 -0.06322 1.30227 D73 -2.82367 -0.00061 -0.02921 -0.02794 -0.05783 -2.88150 D74 1.35252 -0.00054 -0.03872 -0.02455 -0.06323 1.28929 D75 -2.87583 -0.00070 -0.04010 -0.02992 -0.06965 -2.94548 D76 -0.78181 -0.00081 -0.03673 -0.02704 -0.06426 -0.84607 D77 -0.95327 0.00043 0.05069 0.01614 0.06684 -0.88643 D78 1.09867 0.00036 0.08839 0.02939 0.11983 1.21850 D79 3.13516 0.00031 0.08701 0.02411 0.11197 -3.03605 D80 -3.09319 0.00059 0.05809 0.01321 0.07057 -3.02262 D81 -1.04124 0.00053 0.09580 0.02645 0.12356 -0.91768 D82 0.99524 0.00047 0.09442 0.02117 0.11570 1.11094 D83 1.14169 0.00035 0.05268 0.02310 0.07479 1.21648 D84 -3.08955 0.00029 0.09038 0.03635 0.12778 -2.96177 D85 -1.05306 0.00024 0.08900 0.03106 0.11992 -0.93314 D86 1.05251 0.00021 0.02446 0.01518 0.03970 1.09221 D87 3.07724 0.00024 0.02622 0.01333 0.03971 3.11695 D88 -1.07360 0.00025 0.01982 0.01437 0.03437 -1.03923 D89 -1.08129 0.00008 0.03083 0.01124 0.04206 -1.03923 D90 0.94345 0.00011 0.03259 0.00939 0.04207 0.98552 D91 3.07579 0.00012 0.02618 0.01043 0.03673 3.11252 D92 -3.12849 0.00026 0.02877 0.01894 0.04751 -3.08098 D93 -1.10376 0.00030 0.03053 0.01709 0.04753 -1.05623 D94 1.02859 0.00031 0.02413 0.01813 0.04219 1.07077 D95 -1.17773 0.00006 0.00876 0.01453 0.02323 -1.15451 D96 3.07877 0.00011 0.00738 0.01508 0.02235 3.10112 D97 0.94635 0.00013 0.01187 0.01300 0.02471 0.97106 D98 2.97829 0.00002 0.00389 0.01345 0.01743 2.99573 D99 0.95161 0.00007 0.00252 0.01401 0.01655 0.96817 D100 -1.18081 0.00009 0.00701 0.01192 0.01892 -1.16189 D101 0.95523 0.00008 0.00247 0.01633 0.01878 0.97401 D102 -1.07145 0.00013 0.00110 0.01688 0.01790 -1.05355 D103 3.07931 0.00015 0.00559 0.01479 0.02026 3.09957 D104 -0.73708 -0.00022 -0.02736 -0.02115 -0.04847 -0.78555 D105 -2.86969 -0.00034 -0.03183 -0.02341 -0.05520 -2.92489 D106 1.37150 -0.00015 -0.03267 -0.02069 -0.05342 1.31807 D107 1.39053 -0.00012 -0.02519 -0.02239 -0.04759 1.34294 D108 -0.74208 -0.00024 -0.02965 -0.02465 -0.05433 -0.79640 D109 -2.78408 -0.00005 -0.03049 -0.02193 -0.05254 -2.83662 D110 -2.87111 -0.00015 -0.02209 -0.02328 -0.04531 -2.91642 D111 1.27947 -0.00027 -0.02655 -0.02554 -0.05205 1.22742 D112 -0.76253 -0.00008 -0.02739 -0.02282 -0.05027 -0.81280 Item Value Threshold Converged? Maximum Force 0.004926 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.416885 0.001800 NO RMS Displacement 0.100290 0.001200 NO Predicted change in Energy=-4.149800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718419 -0.829854 -0.934554 2 6 0 0.851600 -0.669659 -1.036611 3 6 0 0.595323 0.829412 -0.790334 4 6 0 -0.744042 0.693071 -0.754675 5 1 0 -1.186627 -1.239808 -1.837894 6 1 0 1.184910 -0.876447 -2.069802 7 6 0 1.627799 1.800335 -0.382801 8 1 0 1.998146 2.396521 -1.239525 9 1 0 1.203668 2.525649 0.340414 10 6 0 2.793560 1.010934 0.257952 11 1 0 3.367513 1.653577 0.944000 12 1 0 3.499596 0.704641 -0.539426 13 6 0 2.272706 -0.242075 0.990298 14 1 0 3.053933 -0.659556 1.645222 15 1 0 1.423160 0.035863 1.644740 16 6 0 1.803896 -1.299722 -0.032267 17 1 0 2.687368 -1.706523 -0.554140 18 1 0 1.330316 -2.155498 0.477101 19 6 0 -1.335039 -1.457162 0.321376 20 1 0 -1.421752 -2.551499 0.212335 21 1 0 -0.682219 -1.283144 1.199027 22 6 0 -2.719096 -0.824015 0.567998 23 1 0 -3.387710 -1.053583 -0.283581 24 1 0 -3.182359 -1.289276 1.458282 25 6 0 -2.653602 0.703500 0.769177 26 1 0 -2.110533 0.927675 1.706489 27 1 0 -3.677449 1.100933 0.899037 28 6 0 -1.963938 1.439951 -0.404120 29 1 0 -1.739752 2.486452 -0.125884 30 1 0 -2.649561 1.491549 -1.274447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581467 0.000000 3 C 2.121293 1.540631 0.000000 4 C 1.533725 2.117214 1.346759 0.000000 5 H 1.096952 2.263072 2.924791 2.259484 0.000000 6 H 2.216669 1.105143 2.212376 2.813148 2.410394 7 C 3.567501 2.670360 1.474713 2.643851 4.390986 8 H 4.228738 3.279818 2.150701 3.264417 4.870700 9 H 4.071777 3.497162 2.127415 2.889833 4.963588 10 C 4.140600 2.876021 2.442151 3.693383 5.029941 11 H 5.137240 3.956016 3.372269 4.551148 6.070486 12 H 4.505824 3.024529 2.917760 4.249109 5.237135 13 C 3.605187 2.512117 2.670646 3.608351 4.578332 14 H 4.573280 3.470246 3.767456 4.691879 5.518255 15 H 3.462454 2.830916 2.691583 3.299376 4.535092 16 C 2.719738 1.520708 2.562914 3.314376 3.493867 17 H 3.537323 2.162848 3.295969 4.191998 4.107759 18 H 2.819116 2.174445 3.325101 3.732905 3.540153 19 C 1.533328 2.691779 3.192274 2.476018 2.175250 20 H 2.184970 3.204578 4.062573 3.452772 2.445251 21 H 2.181502 2.779755 3.170578 2.779604 3.078830 22 C 2.502080 3.917712 3.945157 2.819903 2.882648 23 H 2.756617 4.322754 4.434752 3.203391 2.700988 24 H 3.465218 4.783434 4.880163 3.843471 3.853592 25 C 2.999801 4.175269 3.606028 2.443083 3.567251 26 H 3.464390 4.341694 3.683129 2.824830 4.256083 27 H 3.980685 5.233929 4.602638 3.392048 4.378819 28 C 2.642857 3.574598 2.659273 1.472706 3.137042 29 H 3.562998 4.183965 2.939362 2.145468 4.137867 30 H 3.038708 4.121349 3.346949 2.130431 3.149280 6 7 8 9 10 6 H 0.000000 7 C 3.194884 0.000000 8 H 3.473188 1.107507 0.000000 9 H 4.169383 1.108607 1.773155 0.000000 10 C 3.401236 1.546841 2.189743 2.197480 0.000000 11 H 4.499753 2.192839 2.682334 2.409783 1.101396 12 H 3.193691 2.174558 2.367900 3.059653 1.108204 13 C 3.309070 2.544159 3.465500 3.037349 1.541964 14 H 4.164336 3.492536 4.333136 3.907882 2.186973 15 H 3.832348 2.695582 3.771247 2.819305 2.179895 16 C 2.171142 3.124778 3.893253 3.890068 2.530375 17 H 2.289899 3.667438 4.216605 4.573060 2.838195 18 H 2.853739 4.059131 4.910569 4.684855 3.495055 19 C 3.522088 4.459322 5.328922 4.723154 4.810494 20 H 3.848199 5.347187 6.187609 5.717226 5.519227 21 H 3.786399 4.164877 5.164380 4.335976 4.269597 22 C 4.711900 5.165920 5.990940 5.163344 5.818294 23 H 4.912313 5.771484 6.467186 5.855001 6.539388 24 H 5.629462 6.006071 6.906583 5.919503 6.514857 25 C 5.028937 4.567329 5.342280 4.287493 5.479730 26 H 5.326836 4.370560 5.264765 3.924744 5.114227 27 H 6.030470 5.502538 6.201965 5.115387 6.503311 28 C 4.249169 3.609834 4.160653 3.430277 4.822466 29 H 4.862258 3.446325 3.901303 2.980384 4.782823 30 H 4.576370 4.380205 4.735122 4.304012 5.675105 11 12 13 14 15 11 H 0.000000 12 H 1.765921 0.000000 13 C 2.189576 2.177519 0.000000 14 H 2.437341 2.613874 1.101605 0.000000 15 H 2.624604 3.086978 1.107823 1.772859 0.000000 16 C 3.481375 2.673964 1.544033 2.187779 2.177406 17 H 3.741296 2.544335 2.168374 2.463271 3.077207 18 H 4.344792 3.730885 2.193777 2.563827 2.484767 19 C 5.672597 5.365451 3.865193 4.653152 3.404127 20 H 6.415221 5.948719 4.425798 5.066002 4.103626 21 H 5.008961 4.945815 3.139900 3.814025 2.524096 22 C 6.582298 6.498870 5.043320 5.874974 4.365438 23 H 7.380292 7.112791 5.858466 6.735749 5.296205 24 H 7.199006 7.253624 5.574349 6.270792 4.795994 25 C 6.098117 6.290810 5.021107 5.933071 4.222836 26 H 5.578290 6.047101 4.592824 5.403219 3.645015 27 H 7.066748 7.330498 6.100520 6.997687 5.263712 28 C 5.503402 5.514453 4.766840 5.812639 4.200206 29 H 5.284173 5.549472 4.979010 6.001133 4.375444 30 H 6.415056 6.242725 5.688870 6.758815 5.218021 16 17 18 19 20 16 C 0.000000 17 H 1.103795 0.000000 18 H 1.102763 1.762563 0.000000 19 C 3.162714 4.124132 2.759717 0.000000 20 H 3.468657 4.264544 2.792990 1.103169 0.000000 21 H 2.774369 3.821906 2.309215 1.107578 1.768953 22 C 4.587381 5.591768 4.263665 1.541853 2.189474 23 H 5.203510 6.116054 4.904347 2.177684 2.520848 24 H 5.204284 6.219135 4.698647 2.175622 2.499065 25 C 4.952221 6.007108 4.912309 2.570524 3.524563 26 H 4.827766 5.921934 4.780878 2.864852 3.848580 27 H 6.056039 7.106647 5.988329 3.516309 4.347411 28 C 4.673399 5.617603 4.955392 3.052069 4.075004 29 H 5.186648 6.112597 5.597911 3.989477 5.059295 30 H 5.400693 6.263332 5.675235 3.601321 4.479316 21 22 23 24 25 21 H 0.000000 22 C 2.181253 0.000000 23 H 3.093624 1.106767 0.000000 24 H 2.513553 1.106203 1.769691 0.000000 25 C 2.831585 1.542098 2.175903 2.173845 0.000000 26 H 2.680545 2.175989 3.084955 2.474932 1.106225 27 H 3.839951 2.175650 2.474767 2.504190 1.105929 28 C 3.410004 2.576979 2.873912 3.521615 1.547457 29 H 4.133233 3.521332 3.908003 4.341292 2.194350 30 H 4.205643 2.959945 2.829201 3.935056 2.190305 26 27 28 29 30 26 H 0.000000 27 H 1.771221 0.000000 28 C 2.176830 2.179283 0.000000 29 H 2.434102 2.593221 1.105821 0.000000 30 H 3.081313 2.435809 1.109149 1.771097 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 -0.749099 -0.744253 -0.982342 2 6 0 0.831389 -0.713946 -1.029022 3 6 0 0.696562 0.765293 -0.620099 4 6 0 -0.650004 0.745466 -0.631299 5 1 0 -1.220565 -1.008039 -1.937036 6 1 0 1.179765 -0.833473 -2.070986 7 6 0 1.794416 1.589253 -0.081039 8 1 0 2.242671 2.241630 -0.855663 9 1 0 1.410320 2.264544 0.709822 10 6 0 2.866354 0.633042 0.492831 11 1 0 3.470261 1.141887 1.260584 12 1 0 3.569541 0.355682 -0.317548 13 6 0 2.216035 -0.642272 1.065817 14 1 0 2.936482 -1.197733 1.687066 15 1 0 1.372246 -0.364338 1.727667 16 6 0 1.692387 -1.533859 -0.080877 17 1 0 2.554522 -1.957091 -0.624900 18 1 0 1.130580 -2.395411 0.316849 19 6 0 -1.458469 -1.449891 0.179537 20 1 0 -1.635025 -2.513266 -0.055078 21 1 0 -0.822548 -1.433201 1.086210 22 6 0 -2.790552 -0.727527 0.464238 23 1 0 -3.447826 -0.800694 -0.423214 24 1 0 -3.321216 -1.245777 1.284907 25 6 0 -2.601038 0.756268 0.839076 26 1 0 -2.072079 0.825734 1.808153 27 1 0 -3.590779 1.226263 0.989403 28 6 0 -1.812311 1.554263 -0.226633 29 1 0 -1.508566 2.539267 0.173799 30 1 0 -2.461797 1.762996 -1.101168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6980804 0.7324789 0.6232209 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.3949029625 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.000664 -0.000452 0.015969 Ang= -1.83 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) = 0.100974301209E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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 0.000131047 -0.002644171 0.008326610 2 6 -0.002612169 0.001139931 -0.007287885 3 6 -0.003845602 -0.000676149 0.003242459 4 6 0.001656559 0.002840810 -0.002432850 5 1 0.000788973 0.001534463 -0.001845123 6 1 0.001137791 -0.000684663 -0.000268994 7 6 0.000714495 -0.000825845 -0.001695697 8 1 -0.000735656 -0.000088489 -0.000134351 9 1 0.000382688 0.000270183 -0.000178888 10 6 0.000051549 -0.000039141 0.000136861 11 1 -0.000866279 0.000643581 0.000854936 12 1 0.000407822 0.000082706 0.000946328 13 6 0.001161773 -0.000379672 -0.001738601 14 1 0.000598830 -0.000378780 -0.000099504 15 1 0.000905857 -0.000048563 0.000860782 16 6 -0.001096601 0.001848915 0.004244455 17 1 0.000567163 -0.001426536 -0.001232256 18 1 -0.000214496 -0.000262264 0.001112032 19 6 0.000440362 0.000281146 -0.002137470 20 1 -0.000289830 0.000135519 -0.000227557 21 1 -0.000286649 0.000033314 -0.000348833 22 6 0.000241247 0.000586333 0.000245409 23 1 0.000231825 -0.000014196 -0.000061081 24 1 0.000038598 0.000132944 -0.000211162 25 6 -0.000592364 -0.000509553 -0.000626809 26 1 0.000395512 -0.000156533 -0.000074844 27 1 0.000389071 -0.000052283 0.000168676 28 6 0.000147083 -0.001374867 0.000299168 29 1 -0.000041406 0.000193807 0.000373405 30 1 0.000192807 -0.000161946 -0.000209216 ------------------------------------------------------------------- Cartesian Forces: Max 0.008326610 RMS 0.001633199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003304872 RMS 0.000537866 Search for a local minimum. Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -4.18D-03 DEPred=-4.15D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 5.0454D+00 3.3962D+00 Trust test= 1.01D+00 RLast= 1.13D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00277 0.00524 0.00566 0.00612 0.00885 Eigenvalues --- 0.01321 0.01478 0.01992 0.02202 0.02544 Eigenvalues --- 0.02607 0.02773 0.03159 0.03412 0.03583 Eigenvalues --- 0.04066 0.04136 0.04349 0.04698 0.04825 Eigenvalues --- 0.05024 0.05179 0.05400 0.05446 0.05637 Eigenvalues --- 0.05822 0.05870 0.06094 0.06469 0.06538 Eigenvalues --- 0.07060 0.07714 0.07912 0.08247 0.08361 Eigenvalues --- 0.08375 0.08447 0.08529 0.08807 0.08919 Eigenvalues --- 0.08928 0.09813 0.10293 0.11733 0.12109 Eigenvalues --- 0.12226 0.14291 0.15757 0.16443 0.17912 Eigenvalues --- 0.19910 0.20134 0.21918 0.23737 0.24025 Eigenvalues --- 0.25053 0.26522 0.28125 0.28321 0.28713 Eigenvalues --- 0.29349 0.29690 0.31560 0.31584 0.31861 Eigenvalues --- 0.32038 0.32217 0.32253 0.32400 0.32451 Eigenvalues --- 0.32565 0.32633 0.32875 0.33176 0.33847 Eigenvalues --- 0.33984 0.34295 0.34503 0.35054 0.35770 Eigenvalues --- 0.36166 0.38459 0.41977 0.50094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.35589593D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.44406 -0.44406 Iteration 1 RMS(Cart)= 0.06188738 RMS(Int)= 0.00218077 Iteration 2 RMS(Cart)= 0.00285129 RMS(Int)= 0.00092847 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00092845 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98854 -0.00132 0.00395 -0.00833 -0.00484 2.98370 R2 2.89832 0.00084 -0.00091 0.00170 0.00086 2.89918 R3 2.07294 0.00061 -0.00124 0.00212 0.00088 2.07382 R4 2.89757 -0.00253 0.00586 -0.02038 -0.01465 2.88292 R5 2.91137 0.00027 -0.00134 -0.00897 -0.01100 2.90037 R6 2.08842 0.00072 -0.00361 0.00025 -0.00336 2.08506 R7 2.87372 0.00330 0.00367 0.01346 0.01557 2.88929 R8 2.54500 -0.00219 0.00024 -0.00667 -0.00529 2.53971 R9 2.78680 0.00024 -0.00181 -0.00360 -0.00489 2.78192 R10 2.78301 -0.00088 0.00176 -0.00407 -0.00232 2.78069 R11 2.09288 -0.00019 0.00444 -0.00015 0.00429 2.09717 R12 2.09496 -0.00009 -0.00653 -0.00051 -0.00704 2.08793 R13 2.92311 0.00076 0.00222 0.00101 0.00430 2.92741 R14 2.08134 0.00046 0.00128 0.00114 0.00243 2.08376 R15 2.09420 -0.00044 -0.00116 -0.00172 -0.00287 2.09133 R16 2.91389 -0.00024 -0.00478 0.00010 -0.00463 2.90926 R17 2.08173 0.00051 0.00126 0.00052 0.00179 2.08352 R18 2.09348 -0.00020 0.00127 0.00051 0.00178 2.09526 R19 2.91780 -0.00014 -0.00157 -0.00383 -0.00559 2.91221 R20 2.08587 0.00156 -0.00728 0.00331 -0.00397 2.08190 R21 2.08392 0.00081 0.00365 0.00224 0.00589 2.08981 R22 2.08469 -0.00009 0.00093 -0.00072 0.00021 2.08490 R23 2.09302 -0.00044 -0.00011 -0.00202 -0.00212 2.09089 R24 2.91368 -0.00067 0.00077 -0.00412 -0.00337 2.91031 R25 2.09149 -0.00009 -0.00014 -0.00051 -0.00064 2.09084 R26 2.09042 -0.00024 0.00111 -0.00122 -0.00011 2.09031 R27 2.91414 -0.00100 0.00168 -0.00538 -0.00348 2.91066 R28 2.09046 0.00010 -0.00041 0.00007 -0.00034 2.09012 R29 2.08990 -0.00036 0.00048 -0.00165 -0.00117 2.08873 R30 2.92427 -0.00056 -0.00014 -0.00264 -0.00263 2.92164 R31 2.08970 0.00027 -0.00039 -0.00080 -0.00119 2.08850 R32 2.09599 0.00004 0.00019 -0.00005 0.00014 2.09613 A1 1.49429 -0.00017 -0.00060 -0.00099 -0.00262 1.49168 A2 1.99155 -0.00078 0.00009 -0.01869 -0.01848 1.97308 A3 2.08694 0.00095 -0.00243 0.02023 0.01813 2.10508 A4 2.04940 -0.00051 -0.00179 -0.02158 -0.02280 2.02660 A5 1.87911 0.00054 0.00725 0.01417 0.02128 1.90039 A6 1.92834 -0.00001 -0.00169 0.00516 0.00310 1.93145 A7 1.49383 -0.00013 0.00063 0.00097 0.00253 1.49635 A8 1.91856 0.00062 0.01117 0.01802 0.02979 1.94835 A9 1.96241 0.00062 -0.00019 0.02493 0.02461 1.98702 A10 1.98421 -0.00081 -0.00861 -0.00823 -0.01939 1.96482 A11 1.92949 -0.00002 -0.00188 0.00089 0.00072 1.93021 A12 1.64202 0.00032 0.00092 0.00257 0.00202 1.64404 A13 2.17528 -0.00050 -0.00714 -0.00387 -0.01610 2.15917 A14 2.42738 0.00030 0.02350 0.00731 0.03139 2.45878 A15 1.65169 -0.00007 0.00203 -0.00345 -0.00122 1.65046 A16 2.14758 -0.00066 0.00072 -0.00377 -0.00364 2.14394 A17 2.46347 0.00068 -0.00049 0.00538 0.00519 2.46865 A18 1.95494 -0.00065 -0.01444 -0.00694 -0.02112 1.93382 A19 1.92109 -0.00009 0.01555 0.00041 0.01600 1.93709 A20 1.88191 0.00087 -0.00283 0.00634 0.00178 1.88369 A21 1.85499 -0.00005 0.00635 -0.00330 0.00323 1.85821 A22 1.92105 0.00036 -0.01299 0.00776 -0.00564 1.91541 A23 1.93049 -0.00048 0.00968 -0.00452 0.00563 1.93612 A24 1.93156 -0.00004 -0.00265 -0.00366 -0.00577 1.92579 A25 1.89984 -0.00008 -0.00086 0.00501 0.00431 1.90416 A26 1.93571 0.00034 0.00759 0.00055 0.00681 1.94252 A27 1.85193 0.00019 -0.00063 0.00214 0.00132 1.85325 A28 1.93299 -0.00011 -0.00616 -0.00441 -0.00992 1.92307 A29 1.90958 -0.00032 0.00251 0.00067 0.00324 1.91283 A30 1.92919 0.00009 -0.00658 0.00310 -0.00237 1.92683 A31 1.91318 -0.00007 -0.00176 -0.00906 -0.01070 1.90248 A32 1.92266 -0.00015 0.01290 0.01673 0.02738 1.95004 A33 1.86263 -0.00021 0.00180 -0.00703 -0.00570 1.85693 A34 1.92779 0.00041 -0.00312 -0.00217 -0.00456 1.92323 A35 1.90736 -0.00007 -0.00367 -0.00256 -0.00566 1.90170 A36 1.92167 0.00085 0.00100 0.01217 0.00985 1.93152 A37 1.91948 -0.00108 0.01131 -0.02548 -0.01293 1.90656 A38 1.93655 0.00027 -0.00832 0.01117 0.00275 1.93931 A39 1.89922 0.00026 0.01559 0.00278 0.02091 1.92013 A40 1.93485 -0.00026 -0.01398 0.00237 -0.01028 1.92457 A41 1.85054 -0.00010 -0.00424 -0.00426 -0.01091 1.83963 A42 1.93530 -0.00002 -0.00260 -0.00055 -0.00292 1.93238 A43 1.92596 -0.00004 0.00076 0.00048 0.00142 1.92738 A44 1.90076 0.00011 0.00573 -0.00499 0.00006 1.90081 A45 1.85512 0.00015 0.00009 0.00438 0.00436 1.85948 A46 1.93115 -0.00018 -0.00252 -0.00098 -0.00316 1.92799 A47 1.91540 -0.00002 -0.00166 0.00192 0.00031 1.91571 A48 1.91138 -0.00015 0.00079 -0.00145 -0.00056 1.91082 A49 1.90916 -0.00003 -0.00137 0.00125 0.00005 1.90922 A50 1.97088 0.00019 0.00186 -0.00298 -0.00157 1.96931 A51 1.85356 0.00006 0.00028 0.00158 0.00179 1.85535 A52 1.90868 -0.00004 0.00042 0.00016 0.00069 1.90937 A53 1.90647 -0.00004 -0.00207 0.00173 -0.00019 1.90628 A54 1.90935 0.00011 0.00120 -0.00303 -0.00177 1.90758 A55 1.90918 -0.00006 0.00026 0.00320 0.00355 1.91274 A56 1.97298 -0.00011 -0.00351 -0.00171 -0.00549 1.96749 A57 1.85685 0.00003 -0.00036 0.00146 0.00106 1.85791 A58 1.90414 -0.00006 0.00170 -0.00303 -0.00131 1.90283 A59 1.90774 0.00010 0.00091 0.00328 0.00430 1.91204 A60 1.88419 0.00021 -0.00339 -0.00146 -0.00528 1.87891 A61 1.95186 -0.00011 0.00203 0.00000 0.00217 1.95403 A62 1.92714 -0.00007 0.00078 -0.00093 -0.00003 1.92711 A63 1.92833 -0.00011 0.00428 -0.00310 0.00144 1.92976 A64 1.91941 -0.00007 -0.00176 0.00363 0.00186 1.92127 A65 1.85327 0.00014 -0.00188 0.00198 0.00004 1.85331 A66 3.47804 -0.00093 -0.00798 -0.00726 -0.01687 3.46117 A67 2.15846 -0.00048 -0.00214 -0.03715 -0.04100 2.11745 D1 0.03317 0.00057 -0.02114 0.01099 -0.01009 0.02308 D2 -1.92659 -0.00009 -0.02180 -0.01710 -0.03983 -1.96642 D3 2.09522 -0.00019 -0.02338 -0.01618 -0.03889 2.05632 D4 0.13545 -0.00085 -0.02405 -0.04428 -0.06863 0.06682 D5 -1.84907 -0.00006 -0.02894 -0.00686 -0.03531 -1.88438 D6 2.47435 -0.00072 -0.02961 -0.03495 -0.06504 2.40931 D7 -0.03796 -0.00069 0.02423 -0.01256 0.01159 -0.02637 D8 -3.00521 -0.00058 0.01538 -0.00561 0.00944 -2.99577 D9 -2.04411 0.00037 0.02473 0.01262 0.03703 -2.00708 D10 1.27182 0.00048 0.01588 0.01956 0.03488 1.30670 D11 2.05074 0.00031 0.02214 0.00976 0.03208 2.08282 D12 -0.91651 0.00042 0.01328 0.01671 0.02992 -0.88658 D13 0.48199 0.00007 -0.06589 -0.03510 -0.10196 0.38003 D14 -2.03769 0.00038 -0.11678 -0.05054 -0.16402 -2.20171 D15 2.40136 0.00007 -0.08812 -0.03454 -0.12376 2.27760 D16 2.82570 -0.00082 -0.07011 -0.05945 -0.13145 2.69425 D17 0.30602 -0.00051 -0.12099 -0.07489 -0.19351 0.11251 D18 -1.53812 -0.00081 -0.09234 -0.05889 -0.15325 -1.69137 D19 -1.40563 -0.00052 -0.07093 -0.05002 -0.12196 -1.52759 D20 2.35787 -0.00021 -0.12181 -0.06546 -0.18402 2.17385 D21 0.51373 -0.00052 -0.09315 -0.04946 -0.14376 0.36997 D22 -1.56612 0.00011 -0.02295 0.00389 -0.01942 -1.58554 D23 0.48463 0.00026 -0.02397 0.00927 -0.01496 0.46967 D24 2.58815 0.00028 -0.02196 0.00878 -0.01366 2.57449 D25 3.05766 -0.00036 -0.02570 -0.01087 -0.03634 3.02131 D26 -1.17478 -0.00022 -0.02672 -0.00549 -0.03188 -1.20665 D27 0.92874 -0.00019 -0.02471 -0.00598 -0.03058 0.89816 D28 0.79893 -0.00010 -0.02758 0.00263 -0.02511 0.77382 D29 2.84968 0.00004 -0.02860 0.00801 -0.02064 2.82904 D30 -1.32999 0.00006 -0.02659 0.00752 -0.01935 -1.34934 D31 -0.03776 -0.00069 0.02411 -0.01264 0.01143 -0.02633 D32 2.85807 -0.00022 0.07406 0.00760 0.07854 2.93661 D33 1.87777 -0.00003 0.03646 0.00894 0.04700 1.92477 D34 -1.50957 0.00044 0.08641 0.02918 0.11411 -1.39547 D35 -2.19622 -0.00021 0.02625 0.02451 0.05244 -2.14379 D36 0.69962 0.00026 0.07620 0.04475 0.11954 0.81916 D37 -0.00135 -0.00064 -0.05013 -0.07047 -0.11930 -0.12065 D38 -2.09405 -0.00082 -0.07651 -0.06549 -0.14318 -2.23723 D39 2.14727 -0.00020 -0.07340 -0.05132 -0.12362 2.02366 D40 2.22500 -0.00047 -0.05921 -0.04249 -0.10104 2.12396 D41 0.13230 -0.00065 -0.08559 -0.03751 -0.12492 0.00738 D42 -1.90956 -0.00002 -0.08247 -0.02334 -0.10536 -2.01492 D43 0.03895 0.00068 -0.02470 0.01290 -0.01184 0.02711 D44 2.94665 0.00023 -0.01241 0.00133 -0.01101 2.93564 D45 -2.79207 0.00031 -0.07486 -0.00944 -0.08595 -2.87802 D46 0.11563 -0.00014 -0.06257 -0.02101 -0.08512 0.03051 D47 1.74407 0.00006 -0.09504 0.00448 -0.09017 1.65390 D48 -2.47941 -0.00047 -0.08572 -0.00374 -0.08923 -2.56863 D49 -0.37212 -0.00057 -0.06688 -0.00510 -0.07152 -0.44364 D50 -1.77705 0.00068 -0.02902 0.03338 0.00465 -1.77239 D51 0.28266 0.00014 -0.01970 0.02516 0.00560 0.28826 D52 2.38995 0.00005 -0.00086 0.02380 0.02331 2.41326 D53 0.81946 -0.00045 0.01078 -0.01412 -0.00343 0.81603 D54 2.94432 -0.00051 0.01513 -0.01896 -0.00382 2.94050 D55 -1.27931 -0.00045 0.01458 -0.01709 -0.00242 -1.28173 D56 -2.04292 -0.00003 -0.00393 -0.00082 -0.00507 -2.04799 D57 0.08194 -0.00009 0.00043 -0.00566 -0.00547 0.07647 D58 2.14149 -0.00003 -0.00013 -0.00380 -0.00406 2.13743 D59 -2.72097 0.00016 0.04438 0.00386 0.04853 -2.67243 D60 1.53340 0.00000 0.04717 0.00040 0.04768 1.58109 D61 -0.56838 0.00023 0.03999 -0.00399 0.03654 -0.53183 D62 1.42505 0.00018 0.07294 0.00358 0.07663 1.50168 D63 -0.60377 0.00002 0.07573 0.00013 0.07578 -0.52799 D64 -2.70555 0.00025 0.06855 -0.00427 0.06464 -2.64091 D65 -0.61957 0.00031 0.06702 0.00563 0.07274 -0.54683 D66 -2.64839 0.00015 0.06982 0.00218 0.07189 -2.57650 D67 1.53302 0.00038 0.06264 -0.00222 0.06075 1.59377 D68 -2.89791 -0.00050 -0.02289 -0.01796 -0.04114 -2.93905 D69 -0.84949 -0.00075 -0.02574 -0.03021 -0.05583 -0.90533 D70 1.24992 -0.00098 -0.02335 -0.02862 -0.05255 1.19737 D71 -0.74614 -0.00039 -0.02522 -0.02538 -0.05074 -0.79688 D72 1.30227 -0.00064 -0.02807 -0.03763 -0.06544 1.23684 D73 -2.88150 -0.00087 -0.02568 -0.03604 -0.06215 -2.94365 D74 1.28929 -0.00041 -0.02808 -0.02496 -0.05298 1.23631 D75 -2.94548 -0.00066 -0.03093 -0.03720 -0.06768 -3.01316 D76 -0.84607 -0.00089 -0.02854 -0.03561 -0.06439 -0.91046 D77 -0.88643 0.00084 0.02968 0.06355 0.09305 -0.79338 D78 1.21850 0.00020 0.05321 0.04144 0.09666 1.31516 D79 -3.03605 0.00009 0.04972 0.03927 0.08983 -2.94623 D80 -3.02262 0.00055 0.03134 0.04980 0.08042 -2.94220 D81 -0.91768 -0.00008 0.05487 0.02770 0.08403 -0.83365 D82 1.11094 -0.00020 0.05138 0.02552 0.07720 1.18815 D83 1.21648 0.00061 0.03321 0.06116 0.09329 1.30977 D84 -2.96177 -0.00003 0.05674 0.03905 0.09689 -2.86487 D85 -0.93314 -0.00014 0.05325 0.03688 0.09007 -0.84307 D86 1.09221 0.00000 0.01763 -0.00867 0.00899 1.10120 D87 3.11695 -0.00002 0.01764 -0.00688 0.01086 3.12781 D88 -1.03923 0.00004 0.01526 -0.00579 0.00959 -1.02964 D89 -1.03923 0.00007 0.01868 -0.00407 0.01460 -1.02463 D90 0.98552 0.00005 0.01868 -0.00228 0.01646 1.00198 D91 3.11252 0.00011 0.01631 -0.00118 0.01520 3.12772 D92 -3.08098 0.00001 0.02110 -0.01001 0.01096 -3.07001 D93 -1.05623 -0.00002 0.02110 -0.00822 0.01283 -1.04340 D94 1.07077 0.00005 0.01873 -0.00712 0.01156 1.08234 D95 -1.15451 0.00005 0.01031 0.02510 0.03538 -1.11913 D96 3.10112 -0.00002 0.00992 0.02324 0.03309 3.13421 D97 0.97106 -0.00003 0.01097 0.01788 0.02876 0.99982 D98 2.99573 0.00015 0.00774 0.02888 0.03668 3.03240 D99 0.96817 0.00008 0.00735 0.02702 0.03439 1.00256 D100 -1.16189 0.00007 0.00840 0.02166 0.03006 -1.13183 D101 0.97401 0.00012 0.00834 0.02593 0.03425 1.00826 D102 -1.05355 0.00005 0.00795 0.02407 0.03197 -1.02158 D103 3.09957 0.00004 0.00900 0.01871 0.02764 3.12721 D104 -0.78555 -0.00023 -0.02152 -0.00948 -0.03095 -0.81650 D105 -2.92489 -0.00017 -0.02451 -0.00660 -0.03109 -2.95598 D106 1.31807 -0.00024 -0.02372 -0.00936 -0.03313 1.28495 D107 1.34294 -0.00022 -0.02113 -0.01668 -0.03780 1.30514 D108 -0.79640 -0.00016 -0.02412 -0.01380 -0.03794 -0.83434 D109 -2.83662 -0.00022 -0.02333 -0.01656 -0.03998 -2.87660 D110 -2.91642 -0.00016 -0.02012 -0.01479 -0.03486 -2.95128 D111 1.22742 -0.00010 -0.02311 -0.01192 -0.03500 1.19242 D112 -0.81280 -0.00016 -0.02232 -0.01468 -0.03704 -0.84984 Item Value Threshold Converged? Maximum Force 0.003305 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.255255 0.001800 NO RMS Displacement 0.061732 0.001200 NO Predicted change in Energy=-1.051321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716944 -0.815629 -0.934146 2 6 0 0.850938 -0.649675 -1.018694 3 6 0 0.592071 0.841090 -0.761302 4 6 0 -0.744355 0.703897 -0.724383 5 1 0 -1.161166 -1.182429 -1.868194 6 1 0 1.229059 -0.868360 -2.031915 7 6 0 1.650470 1.808541 -0.428148 8 1 0 2.011250 2.327609 -1.340294 9 1 0 1.269716 2.593962 0.249278 10 6 0 2.818438 1.030485 0.227785 11 1 0 3.386759 1.690560 0.903962 12 1 0 3.527730 0.710733 -0.559242 13 6 0 2.307781 -0.202859 0.994722 14 1 0 3.110512 -0.625134 1.621560 15 1 0 1.501754 0.111414 1.688199 16 6 0 1.755722 -1.279768 0.040566 17 1 0 2.586818 -1.804247 -0.457362 18 1 0 1.217388 -2.058501 0.612176 19 6 0 -1.362657 -1.492185 0.271136 20 1 0 -1.470516 -2.576552 0.098683 21 1 0 -0.723215 -1.377741 1.166824 22 6 0 -2.737973 -0.848285 0.527465 23 1 0 -3.398062 -1.029564 -0.341787 24 1 0 -3.219699 -1.342890 1.391676 25 6 0 -2.648494 0.665936 0.794902 26 1 0 -2.081860 0.839282 1.728827 27 1 0 -3.662153 1.073033 0.963654 28 6 0 -1.966685 1.437017 -0.358737 29 1 0 -1.749475 2.477319 -0.055366 30 1 0 -2.651753 1.505180 -1.228456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578905 0.000000 3 C 2.118516 1.534811 0.000000 4 C 1.534181 2.112756 1.343957 0.000000 5 H 1.097416 2.248119 2.897184 2.245053 0.000000 6 H 2.234905 1.103366 2.223158 2.841830 2.416323 7 C 3.570286 2.651570 1.472128 2.653899 4.350279 8 H 4.181858 3.211538 2.135191 3.257169 4.760596 9 H 4.119784 3.507750 2.133784 2.928625 4.965280 10 C 4.154172 2.871882 2.443537 3.702267 5.012720 11 H 5.147815 3.950152 3.362289 4.548749 6.051656 12 H 4.526322 3.037602 2.945491 4.275282 5.223329 13 C 3.639365 2.525051 2.667792 3.618434 4.603199 14 H 4.606228 3.475229 3.764358 4.704229 5.544023 15 H 3.557909 2.886189 2.712934 3.349118 4.627430 16 C 2.698067 1.528948 2.548551 3.281838 3.487274 17 H 3.481311 2.159029 3.327041 4.178373 4.052713 18 H 2.770827 2.186049 3.268805 3.642206 3.546443 19 C 1.525575 2.696940 3.214197 2.489203 2.171010 20 H 2.176111 3.217224 4.083395 3.459204 2.430614 21 H 2.174876 2.790076 3.220382 2.812530 3.072667 22 C 2.494380 3.912842 3.950202 2.819734 2.887413 23 H 2.754098 4.319319 4.426793 3.192714 2.712377 24 H 3.457056 4.781266 4.892307 3.846345 3.858764 25 C 2.985888 4.155236 3.599126 2.436270 3.566606 26 H 3.419525 4.285693 3.653855 2.797407 4.227713 27 H 3.980320 5.221629 4.596487 3.391058 4.400160 28 C 2.639576 3.567748 2.657897 1.471479 3.128709 29 H 3.561163 4.179502 2.942521 2.145431 4.126283 30 H 3.035829 4.117796 3.343896 2.129392 3.139165 6 7 8 9 10 6 H 0.000000 7 C 3.148882 0.000000 8 H 3.362199 1.109776 0.000000 9 H 4.146465 1.104883 1.774135 0.000000 10 C 3.352310 1.549119 2.189281 2.200787 0.000000 11 H 4.452316 2.191607 2.708236 2.393036 1.102680 12 H 3.153758 2.178641 2.350328 3.049408 1.106684 13 C 3.281321 2.549971 3.455937 3.074976 1.539513 14 H 4.116662 3.500828 4.324308 3.954019 2.183802 15 H 3.856627 2.716852 3.787199 2.878782 2.170521 16 C 2.177570 3.125448 3.871077 3.909674 2.549840 17 H 2.280046 3.732270 4.264162 4.645249 2.925539 18 H 2.899619 4.027884 4.866242 4.666888 3.500422 19 C 3.522810 4.523574 5.345165 4.860706 4.883370 20 H 3.839931 5.408063 6.184185 5.853697 5.605578 21 H 3.781900 4.281438 5.243334 4.537410 4.384593 22 C 4.721035 5.218271 6.010819 5.290370 5.873098 23 H 4.928769 5.792233 6.444244 5.938640 6.573666 24 H 5.633613 6.079623 6.949752 6.079369 6.591407 25 C 5.037894 4.613294 5.388268 4.400836 5.508345 26 H 5.293525 4.418404 5.328055 4.062146 5.128607 27 H 6.055278 5.540942 6.250571 5.210267 6.522375 28 C 4.281012 3.636846 4.192919 3.490342 4.838044 29 H 4.896119 3.485090 3.976997 3.036763 4.799931 30 H 4.619517 4.386529 4.736296 4.329787 5.680578 11 12 13 14 15 11 H 0.000000 12 H 1.766607 0.000000 13 C 2.181162 2.176633 0.000000 14 H 2.440019 2.591237 1.102550 0.000000 15 H 2.581081 3.084600 1.108765 1.770606 0.000000 16 C 3.496939 2.731644 1.541076 2.182554 2.171308 17 H 3.834943 2.687158 2.179645 2.446729 3.074175 18 H 4.341286 3.791907 2.186025 2.580177 2.438692 19 C 5.752155 5.427547 3.957026 4.752332 3.575534 20 H 6.515354 6.018436 4.551135 5.207014 4.311160 21 H 5.135704 5.040988 3.255288 3.933276 2.727618 22 C 6.640770 6.547557 5.108281 5.954126 4.499289 23 H 7.415171 7.144405 5.918306 6.810273 5.425022 24 H 7.285943 7.317872 5.657763 6.374918 4.949246 25 C 6.122584 6.323089 5.035811 5.959561 4.281358 26 H 5.595612 6.059645 4.570987 5.395993 3.657011 27 H 7.076162 7.358322 6.104833 7.013244 5.302415 28 C 5.506183 5.545835 4.774108 5.826831 4.239957 29 H 5.283958 5.587810 4.974673 6.004729 4.382695 30 H 6.406653 6.266180 5.697096 6.772335 5.263182 16 17 18 19 20 16 C 0.000000 17 H 1.101695 0.000000 18 H 1.105878 1.756102 0.000000 19 C 3.134098 4.028205 2.663391 0.000000 20 H 3.477590 4.167445 2.785117 1.103279 0.000000 21 H 2.724551 3.711630 2.130025 1.106453 1.771025 22 C 4.540544 5.498831 4.137231 1.540067 2.185683 23 H 5.174001 6.035915 4.824016 2.175447 2.510502 24 H 5.155996 6.111254 4.561519 2.174052 2.500678 25 C 4.873592 5.922707 4.732968 2.566163 3.519386 26 H 4.697620 5.793464 4.530904 2.842157 3.833932 27 H 5.978389 7.024789 5.808611 3.513917 4.344067 28 C 4.625654 5.590161 4.826969 3.056439 4.069908 29 H 5.139194 6.107114 5.460911 4.001649 5.063908 30 H 5.365835 6.244158 5.572970 3.590926 4.451647 21 22 23 24 25 21 H 0.000000 22 C 2.179072 0.000000 23 H 3.090622 1.106426 0.000000 24 H 2.506832 1.106144 1.770560 0.000000 25 C 2.832250 1.540257 2.174542 2.172049 0.000000 26 H 2.660255 2.172933 3.084220 2.483993 1.106046 27 H 3.832092 2.176197 2.488942 2.493122 1.105310 28 C 3.434592 2.569600 2.851868 3.515946 1.546064 29 H 4.172343 3.518019 3.885628 4.341600 2.193695 30 H 4.215194 2.937599 2.787129 3.911414 2.190507 26 27 28 29 30 26 H 0.000000 27 H 1.771286 0.000000 28 C 2.174506 2.180783 0.000000 29 H 2.444788 2.582393 1.105189 0.000000 30 H 3.084432 2.452143 1.109223 1.770678 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 -0.763420 -0.712346 -0.985117 2 6 0 0.815130 -0.709852 -1.018491 3 6 0 0.707647 0.760564 -0.591916 4 6 0 -0.636283 0.766700 -0.597859 5 1 0 -1.213555 -0.918285 -1.964551 6 1 0 1.200540 -0.850166 -2.042790 7 6 0 1.851342 1.561812 -0.125951 8 1 0 2.294497 2.140126 -0.963071 9 1 0 1.534305 2.300689 0.631884 10 6 0 2.908334 0.590512 0.456384 11 1 0 3.521263 1.102203 1.216907 12 1 0 3.604826 0.288183 -0.348752 13 6 0 2.245169 -0.659913 1.061984 14 1 0 2.977855 -1.236730 1.650261 15 1 0 1.454987 -0.341647 1.771687 16 6 0 1.613193 -1.552863 -0.023447 17 1 0 2.399658 -2.103958 -0.563353 18 1 0 0.977067 -2.328894 0.441403 19 6 0 -1.515948 -1.448865 0.118795 20 1 0 -1.732573 -2.487814 -0.182674 21 1 0 -0.897321 -1.508962 1.034179 22 6 0 -2.822785 -0.692607 0.422206 23 1 0 -3.469876 -0.699294 -0.475238 24 1 0 -3.381991 -1.228042 1.212240 25 6 0 -2.581908 0.761793 0.868403 26 1 0 -2.030632 0.763387 1.827273 27 1 0 -3.551600 1.254884 1.064029 28 6 0 -1.785153 1.581742 -0.172356 29 1 0 -1.468766 2.550151 0.256041 30 1 0 -2.430597 1.824113 -1.041283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7123749 0.7276253 0.6186705 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.2152601486 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.003333 -0.001344 0.008833 Ang= -1.09 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) = 0.897763040456E-02 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 0.000245703 -0.000785909 0.001531896 2 6 0.000590290 -0.004587300 0.000946079 3 6 -0.001464495 0.001243222 -0.000418566 4 6 -0.000105167 0.003135616 -0.000969215 5 1 -0.000230325 0.000584871 -0.002133821 6 1 -0.000045995 0.000015821 0.000044252 7 6 0.002237683 -0.001063520 -0.002091244 8 1 -0.000469488 0.000627461 0.000723615 9 1 -0.000215850 0.000585238 0.000723762 10 6 -0.000135118 0.000727558 -0.000118802 11 1 -0.000570882 0.000640632 0.000316792 12 1 0.000187419 -0.000234915 0.000385804 13 6 0.000009725 -0.000300488 0.000199430 14 1 0.000743749 -0.000315685 -0.000289694 15 1 0.000525660 -0.000182557 0.000747661 16 6 -0.001397690 0.001102197 -0.000584323 17 1 0.002225752 -0.000832331 -0.000518192 18 1 -0.000125420 0.000859659 0.000256242 19 6 -0.000068149 -0.000842421 -0.000548784 20 1 -0.000113444 -0.000399807 0.000253276 21 1 0.000182788 -0.000119534 0.000474818 22 6 -0.001198110 0.000112692 0.000876415 23 1 -0.000140606 -0.000104960 -0.000148601 24 1 -0.000141760 -0.000029476 -0.000185104 25 6 -0.000816241 0.000040145 -0.000110735 26 1 0.000300328 0.000133439 0.000373999 27 1 0.000205431 0.000015805 0.000003185 28 6 -0.000358279 -0.000441919 -0.000025850 29 1 0.000066270 0.000492428 0.000456626 30 1 0.000076222 -0.000075964 -0.000170920 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587300 RMS 0.000923363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002607938 RMS 0.000492452 Search for a local minimum. Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -1.12D-03 DEPred=-1.05D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-01 DXNew= 5.0454D+00 2.2383D+00 Trust test= 1.07D+00 RLast= 7.46D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00197 0.00529 0.00567 0.00609 0.00895 Eigenvalues --- 0.01316 0.01486 0.02013 0.02228 0.02552 Eigenvalues --- 0.02723 0.02782 0.03310 0.03405 0.03578 Eigenvalues --- 0.04095 0.04136 0.04374 0.04698 0.04825 Eigenvalues --- 0.05007 0.05255 0.05385 0.05472 0.05627 Eigenvalues --- 0.05718 0.05884 0.06135 0.06353 0.06525 Eigenvalues --- 0.07033 0.07711 0.08056 0.08228 0.08318 Eigenvalues --- 0.08356 0.08538 0.08748 0.08883 0.08887 Eigenvalues --- 0.08987 0.09883 0.10181 0.11682 0.12106 Eigenvalues --- 0.12203 0.14422 0.15765 0.16620 0.17873 Eigenvalues --- 0.19817 0.20543 0.22014 0.23782 0.24121 Eigenvalues --- 0.24994 0.26447 0.28153 0.28281 0.28709 Eigenvalues --- 0.29709 0.29812 0.31559 0.31641 0.31878 Eigenvalues --- 0.32030 0.32214 0.32261 0.32426 0.32495 Eigenvalues --- 0.32564 0.32642 0.32872 0.33171 0.33913 Eigenvalues --- 0.34027 0.34311 0.34502 0.35010 0.35766 Eigenvalues --- 0.36366 0.38569 0.41477 0.50912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.47467974D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.85301 0.39517 -0.24819 Iteration 1 RMS(Cart)= 0.03777889 RMS(Int)= 0.00071530 Iteration 2 RMS(Cart)= 0.00072010 RMS(Int)= 0.00053805 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00053805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98370 0.00160 0.00292 -0.00077 0.00173 2.98543 R2 2.89918 0.00198 -0.00063 0.00455 0.00375 2.90293 R3 2.07382 0.00171 -0.00082 0.00531 0.00449 2.07831 R4 2.88292 0.00151 0.00543 -0.00685 -0.00156 2.88136 R5 2.90037 0.00261 0.00087 0.00747 0.00809 2.90846 R6 2.08506 -0.00006 -0.00152 0.00102 -0.00050 2.08455 R7 2.88929 0.00054 -0.00024 -0.00629 -0.00722 2.88208 R8 2.53971 0.00023 0.00091 -0.00450 -0.00281 2.53690 R9 2.78192 0.00139 -0.00029 0.00130 0.00128 2.78320 R10 2.78069 0.00062 0.00132 -0.00139 -0.00007 2.78062 R11 2.09717 -0.00045 0.00185 -0.00226 -0.00041 2.09676 R12 2.08793 0.00093 -0.00261 0.00304 0.00043 2.08836 R13 2.92741 -0.00017 0.00061 -0.00148 -0.00040 2.92701 R14 2.08376 0.00028 0.00036 0.00084 0.00120 2.08497 R15 2.09133 -0.00009 -0.00022 -0.00146 -0.00168 2.08965 R16 2.90926 0.00038 -0.00199 -0.00103 -0.00314 2.90612 R17 2.08352 0.00050 0.00044 0.00157 0.00202 2.08554 R18 2.09526 0.00003 0.00045 -0.00061 -0.00016 2.09510 R19 2.91221 0.00064 -0.00006 0.00009 0.00003 2.91224 R20 2.08190 0.00231 -0.00348 0.00905 0.00557 2.08747 R21 2.08981 -0.00041 0.00117 -0.00078 0.00040 2.09020 R22 2.08490 0.00036 0.00049 0.00027 0.00076 2.08565 R23 2.09089 0.00048 0.00025 0.00009 0.00034 2.09124 R24 2.91031 0.00138 0.00092 0.00095 0.00185 2.91215 R25 2.09084 0.00022 0.00002 0.00018 0.00020 2.09104 R26 2.09031 -0.00007 0.00064 -0.00101 -0.00038 2.08993 R27 2.91066 0.00045 0.00145 -0.00275 -0.00107 2.90960 R28 2.09012 0.00049 -0.00018 0.00123 0.00105 2.09117 R29 2.08873 -0.00018 0.00044 -0.00151 -0.00107 2.08766 R30 2.92164 0.00057 0.00031 -0.00067 -0.00022 2.92142 R31 2.08850 0.00060 -0.00004 0.00216 0.00212 2.09062 R32 2.09613 0.00008 0.00009 0.00010 0.00018 2.09631 A1 1.49168 0.00042 0.00005 0.00324 0.00267 1.49434 A2 1.97308 -0.00017 0.00277 -0.01358 -0.01057 1.96251 A3 2.10508 0.00023 -0.00403 0.01248 0.00861 2.11369 A4 2.02660 -0.00016 0.00235 -0.01839 -0.01567 2.01093 A5 1.90039 -0.00009 0.00093 0.01060 0.01152 1.91190 A6 1.93145 -0.00014 -0.00140 0.00410 0.00244 1.93388 A7 1.49635 -0.00077 -0.00002 -0.00398 -0.00362 1.49273 A8 1.94835 -0.00011 0.00186 -0.00723 -0.00463 1.94372 A9 1.98702 0.00000 -0.00372 -0.00182 -0.00569 1.98133 A10 1.96482 -0.00039 -0.00196 -0.00214 -0.00533 1.95949 A11 1.93021 -0.00030 -0.00116 -0.01224 -0.01271 1.91750 A12 1.64404 0.00063 0.00022 0.00371 0.00279 1.64682 A13 2.15917 -0.00057 -0.00162 0.00021 -0.00439 2.15478 A14 2.45878 -0.00007 0.00852 -0.00222 0.00653 2.46531 A15 1.65046 -0.00027 0.00131 -0.00246 -0.00119 1.64927 A16 2.14394 -0.00038 0.00094 -0.00214 -0.00169 2.14226 A17 2.46865 0.00067 -0.00104 0.00539 0.00478 2.47343 A18 1.93382 0.00012 -0.00497 0.00203 -0.00285 1.93097 A19 1.93709 -0.00029 0.00634 -0.00526 0.00105 1.93814 A20 1.88369 0.00052 -0.00184 0.00834 0.00549 1.88918 A21 1.85821 -0.00019 0.00307 -0.00666 -0.00343 1.85478 A22 1.91541 0.00002 -0.00643 0.00795 0.00111 1.91652 A23 1.93612 -0.00020 0.00458 -0.00647 -0.00156 1.93455 A24 1.92579 -0.00028 -0.00063 -0.00333 -0.00366 1.92213 A25 1.90416 -0.00013 -0.00111 0.00188 0.00090 1.90506 A26 1.94252 0.00052 0.00324 0.00286 0.00532 1.94783 A27 1.85325 0.00023 -0.00055 0.00320 0.00254 1.85579 A28 1.92307 0.00003 -0.00199 -0.00259 -0.00415 1.91893 A29 1.91283 -0.00039 0.00093 -0.00200 -0.00106 1.91176 A30 1.92683 -0.00006 -0.00333 -0.00126 -0.00397 1.92285 A31 1.90248 0.00009 0.00059 0.00008 0.00065 1.90313 A32 1.95004 -0.00012 0.00319 0.00500 0.00714 1.95717 A33 1.85693 -0.00008 0.00185 -0.00383 -0.00221 1.85472 A34 1.92323 0.00020 -0.00108 -0.00320 -0.00387 1.91936 A35 1.90170 -0.00003 -0.00122 0.00286 0.00188 1.90359 A36 1.93152 0.00081 -0.00089 0.01358 0.01144 1.94296 A37 1.90656 0.00016 0.00822 -0.00689 0.00175 1.90831 A38 1.93931 -0.00025 -0.00505 0.00255 -0.00267 1.93663 A39 1.92013 -0.00051 0.00564 -0.00835 -0.00145 1.91868 A40 1.92457 -0.00041 -0.00630 -0.00481 -0.01068 1.91389 A41 1.83963 0.00017 -0.00076 0.00305 0.00106 1.84069 A42 1.93238 0.00019 -0.00102 0.00150 0.00069 1.93307 A43 1.92738 0.00002 0.00021 0.00004 0.00040 1.92778 A44 1.90081 0.00010 0.00320 -0.00048 0.00213 1.90294 A45 1.85948 -0.00009 -0.00059 0.00025 -0.00044 1.85904 A46 1.92799 -0.00018 -0.00095 -0.00180 -0.00244 1.92554 A47 1.91571 -0.00004 -0.00097 0.00051 -0.00042 1.91529 A48 1.91082 -0.00009 0.00053 -0.00075 -0.00016 1.91066 A49 1.90922 0.00009 -0.00077 0.00118 0.00053 1.90974 A50 1.96931 0.00002 0.00127 -0.00277 -0.00181 1.96751 A51 1.85535 -0.00007 -0.00011 -0.00009 -0.00025 1.85510 A52 1.90937 -0.00001 0.00013 0.00017 0.00037 1.90974 A53 1.90628 0.00006 -0.00113 0.00243 0.00142 1.90770 A54 1.90758 0.00014 0.00093 -0.00093 0.00008 1.90765 A55 1.91274 -0.00009 -0.00037 0.00210 0.00176 1.91449 A56 1.96749 0.00009 -0.00115 -0.00082 -0.00217 1.96532 A57 1.85791 0.00001 -0.00036 0.00106 0.00067 1.85858 A58 1.90283 -0.00013 0.00114 -0.00196 -0.00079 1.90204 A59 1.91204 -0.00001 -0.00013 0.00063 0.00059 1.91263 A60 1.87891 0.00055 -0.00112 0.00254 0.00112 1.88003 A61 1.95403 -0.00018 0.00082 0.00045 0.00134 1.95536 A62 1.92711 -0.00016 0.00044 -0.00329 -0.00275 1.92436 A63 1.92976 -0.00020 0.00218 -0.00227 0.00014 1.92990 A64 1.92127 -0.00021 -0.00126 -0.00018 -0.00150 1.91977 A65 1.85331 0.00017 -0.00106 0.00264 0.00155 1.85485 A66 3.46117 -0.00116 -0.00198 -0.00612 -0.00896 3.45222 A67 2.11745 0.00121 0.00483 0.03025 0.03387 2.15132 D1 0.02308 -0.00026 -0.01033 -0.00882 -0.01912 0.00395 D2 -1.96642 0.00005 -0.00633 -0.00458 -0.01113 -1.97755 D3 2.05632 -0.00028 -0.00735 -0.02920 -0.03632 2.02000 D4 0.06682 0.00004 -0.00335 -0.02495 -0.02833 0.03850 D5 -1.88438 -0.00044 -0.01098 -0.02469 -0.03538 -1.91975 D6 2.40931 -0.00013 -0.00699 -0.02044 -0.02739 2.38192 D7 -0.02637 0.00028 0.01184 0.00998 0.02183 -0.00453 D8 -2.99577 0.00009 0.00721 0.00593 0.01297 -2.98280 D9 -2.00708 0.00028 0.00838 0.02591 0.03421 -1.97287 D10 1.30670 0.00009 0.00375 0.02185 0.02535 1.33205 D11 2.08282 0.00067 0.00766 0.02556 0.03335 2.11618 D12 -0.88658 0.00048 0.00302 0.02151 0.02449 -0.86209 D13 0.38003 0.00010 -0.02184 -0.02351 -0.04601 0.33403 D14 -2.20171 0.00047 -0.04116 -0.00794 -0.04723 -2.24894 D15 2.27760 -0.00013 -0.03106 -0.02194 -0.05358 2.22402 D16 2.69425 -0.00065 -0.01986 -0.06526 -0.08630 2.60795 D17 0.11251 -0.00027 -0.03918 -0.04969 -0.08752 0.02499 D18 -1.69137 -0.00087 -0.02908 -0.06370 -0.09388 -1.78525 D19 -1.52759 0.00006 -0.02172 -0.03782 -0.06018 -1.58777 D20 2.17385 0.00044 -0.04103 -0.02225 -0.06140 2.11245 D21 0.36997 -0.00016 -0.03093 -0.03626 -0.06775 0.30222 D22 -1.58554 0.00025 -0.00997 0.00346 -0.00686 -1.59240 D23 0.46967 0.00027 -0.01120 0.00472 -0.00673 0.46294 D24 2.57449 0.00030 -0.01026 0.00506 -0.00565 2.56884 D25 3.02131 -0.00031 -0.00902 -0.01230 -0.02114 3.00017 D26 -1.20665 -0.00029 -0.01025 -0.01104 -0.02101 -1.22767 D27 0.89816 -0.00026 -0.00932 -0.01069 -0.01993 0.87823 D28 0.77382 0.00007 -0.01172 0.00054 -0.01128 0.76253 D29 2.82904 0.00009 -0.01295 0.00180 -0.01116 2.81788 D30 -1.34934 0.00011 -0.01202 0.00214 -0.01008 -1.35941 D31 -0.02633 0.00028 0.01179 0.00997 0.02181 -0.00452 D32 2.93661 0.00028 0.02985 0.01677 0.04461 2.98122 D33 1.92477 -0.00018 0.01347 0.00008 0.01462 1.93939 D34 -1.39547 -0.00018 0.03152 0.00688 0.03741 -1.35805 D35 -2.14379 -0.00093 0.00696 -0.02028 -0.01206 -2.15584 D36 0.81916 -0.00093 0.02502 -0.01348 0.01074 0.82990 D37 -0.12065 0.00050 -0.01048 -0.01132 -0.02096 -0.14161 D38 -2.23723 0.00052 -0.02172 -0.00509 -0.02768 -2.26492 D39 2.02366 0.00036 -0.02285 -0.00614 -0.02848 1.99518 D40 2.12396 -0.00006 -0.01824 -0.02570 -0.04310 2.08086 D41 0.00738 -0.00004 -0.02947 -0.01947 -0.04982 -0.04245 D42 -2.01492 -0.00020 -0.03061 -0.02052 -0.05062 -2.06554 D43 0.02711 -0.00030 -0.01206 -0.01033 -0.02246 0.00465 D44 2.93564 -0.00029 -0.00532 -0.00672 -0.01198 2.92366 D45 -2.87802 -0.00022 -0.02921 -0.02009 -0.05052 -2.92854 D46 0.03051 -0.00022 -0.02246 -0.01649 -0.04004 -0.00953 D47 1.65390 0.00057 -0.03986 0.03435 -0.00521 1.64868 D48 -2.56863 0.00023 -0.03479 0.02401 -0.01063 -2.57926 D49 -0.44364 0.00014 -0.02687 0.01819 -0.00832 -0.45195 D50 -1.77239 0.00060 -0.01690 0.04625 0.02961 -1.74278 D51 0.28826 0.00026 -0.01184 0.03591 0.02420 0.31246 D52 2.41326 0.00018 -0.00391 0.03008 0.02651 2.43977 D53 0.81603 -0.00020 0.00653 -0.01491 -0.00851 0.80753 D54 2.94050 -0.00019 0.00902 -0.01576 -0.00675 2.93375 D55 -1.28173 -0.00020 0.00850 -0.01432 -0.00576 -1.28749 D56 -2.04799 -0.00027 -0.00145 -0.01957 -0.02135 -2.06934 D57 0.07647 -0.00026 0.00104 -0.02042 -0.01959 0.05688 D58 2.13743 -0.00026 0.00052 -0.01898 -0.01861 2.11883 D59 -2.67243 0.00018 0.01767 -0.00053 0.01734 -2.65510 D60 1.58109 0.00013 0.01935 -0.00361 0.01583 1.59691 D61 -0.53183 0.00038 0.01698 -0.00419 0.01314 -0.51869 D62 1.50168 -0.00030 0.02950 -0.01279 0.01677 1.51845 D63 -0.52799 -0.00035 0.03119 -0.01587 0.01527 -0.51272 D64 -2.64091 -0.00010 0.02881 -0.01645 0.01258 -2.62833 D65 -0.54683 0.00003 0.02677 -0.00561 0.02125 -0.52559 D66 -2.57650 -0.00001 0.02845 -0.00869 0.01974 -2.55676 D67 1.59377 0.00023 0.02608 -0.00927 0.01705 1.61082 D68 -2.93905 -0.00040 -0.00675 -0.02251 -0.02939 -2.96844 D69 -0.90533 -0.00048 -0.00618 -0.02782 -0.03394 -0.93926 D70 1.19737 -0.00053 -0.00532 -0.02101 -0.02657 1.17080 D71 -0.79688 -0.00037 -0.00664 -0.02660 -0.03331 -0.83020 D72 1.23684 -0.00045 -0.00607 -0.03190 -0.03786 1.19898 D73 -2.94365 -0.00051 -0.00522 -0.02510 -0.03049 -2.97414 D74 1.23631 -0.00031 -0.00790 -0.02539 -0.03326 1.20304 D75 -3.01316 -0.00039 -0.00734 -0.03070 -0.03781 -3.05097 D76 -0.91046 -0.00044 -0.00648 -0.02389 -0.03044 -0.94090 D77 -0.79338 0.00005 0.00291 0.02390 0.02664 -0.76674 D78 1.31516 0.00044 0.01553 0.01863 0.03537 1.35053 D79 -2.94623 0.00010 0.01459 0.01463 0.02964 -2.91659 D80 -2.94220 0.00007 0.00569 0.02431 0.02953 -2.91266 D81 -0.83365 0.00045 0.01832 0.01903 0.03826 -0.79539 D82 1.18815 0.00011 0.01737 0.01503 0.03253 1.22068 D83 1.30977 0.00007 0.00485 0.02908 0.03329 1.34306 D84 -2.86487 0.00046 0.01747 0.02380 0.04201 -2.82286 D85 -0.84307 0.00012 0.01652 0.01980 0.03629 -0.80679 D86 1.10120 0.00007 0.00853 -0.00281 0.00576 1.10696 D87 3.12781 -0.00002 0.00826 -0.00268 0.00567 3.13348 D88 -1.02964 0.00014 0.00712 -0.00060 0.00663 -1.02301 D89 -1.02463 -0.00011 0.00829 -0.00322 0.00508 -1.01955 D90 1.00198 -0.00020 0.00802 -0.00308 0.00498 1.00697 D91 3.12772 -0.00005 0.00688 -0.00100 0.00595 3.13367 D92 -3.07001 0.00013 0.01018 -0.00276 0.00732 -3.06269 D93 -1.04340 0.00004 0.00991 -0.00263 0.00723 -1.03617 D94 1.08234 0.00020 0.00877 -0.00054 0.00819 1.09053 D95 -1.11913 -0.00011 0.00056 0.01504 0.01557 -1.10356 D96 3.13421 -0.00014 0.00068 0.01311 0.01372 -3.13525 D97 0.99982 -0.00012 0.00190 0.01135 0.01318 1.01300 D98 3.03240 0.00001 -0.00106 0.01777 0.01674 3.04915 D99 1.00256 -0.00003 -0.00095 0.01583 0.01490 1.01745 D100 -1.13183 0.00000 0.00028 0.01407 0.01436 -1.11748 D101 1.00826 0.00007 -0.00037 0.01642 0.01604 1.02430 D102 -1.02158 0.00004 -0.00026 0.01449 0.01419 -1.00739 D103 3.12721 0.00006 0.00097 0.01273 0.01365 3.14086 D104 -0.81650 -0.00018 -0.00748 -0.00640 -0.01388 -0.83038 D105 -2.95598 -0.00019 -0.00913 -0.00720 -0.01635 -2.97233 D106 1.28495 -0.00016 -0.00839 -0.00896 -0.01741 1.26753 D107 1.30514 -0.00004 -0.00626 -0.00951 -0.01577 1.28937 D108 -0.83434 -0.00005 -0.00791 -0.01030 -0.01823 -0.85257 D109 -2.87660 -0.00001 -0.00716 -0.01206 -0.01930 -2.89589 D110 -2.95128 -0.00011 -0.00612 -0.00899 -0.01508 -2.96636 D111 1.19242 -0.00013 -0.00777 -0.00978 -0.01754 1.17488 D112 -0.84984 -0.00009 -0.00703 -0.01154 -0.01861 -0.86844 Item Value Threshold Converged? Maximum Force 0.002608 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.155664 0.001800 NO RMS Displacement 0.037594 0.001200 NO Predicted change in Energy=-4.016088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723341 -0.815165 -0.924199 2 6 0 0.848115 -0.662800 -0.980231 3 6 0 0.590731 0.835507 -0.740158 4 6 0 -0.744672 0.704246 -0.698946 5 1 0 -1.146821 -1.152961 -1.881331 6 1 0 1.237943 -0.886659 -1.987579 7 6 0 1.659045 1.806364 -0.448089 8 1 0 1.999733 2.304765 -1.379028 9 1 0 1.294270 2.609608 0.217500 10 6 0 2.840908 1.045610 0.202732 11 1 0 3.408803 1.721198 0.864837 12 1 0 3.543317 0.722044 -0.587652 13 6 0 2.357421 -0.180828 0.994612 14 1 0 3.186483 -0.600349 1.590119 15 1 0 1.584127 0.139807 1.721508 16 6 0 1.765660 -1.268289 0.076894 17 1 0 2.579715 -1.824946 -0.420782 18 1 0 1.226455 -2.016986 0.686927 19 6 0 -1.405737 -1.514018 0.246614 20 1 0 -1.531022 -2.590955 0.040163 21 1 0 -0.782803 -1.438837 1.158173 22 6 0 -2.775666 -0.853979 0.496534 23 1 0 -3.423685 -1.002820 -0.387962 24 1 0 -3.280134 -1.361709 1.339644 25 6 0 -2.664070 0.650983 0.801970 26 1 0 -2.095513 0.792497 1.740737 27 1 0 -3.670615 1.070609 0.978703 28 6 0 -1.966531 1.437264 -0.331680 29 1 0 -1.748214 2.472801 -0.009310 30 1 0 -2.642506 1.520236 -1.207332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579819 0.000000 3 C 2.117871 1.539093 0.000000 4 C 1.536165 2.117760 1.342472 0.000000 5 H 1.099793 2.243214 2.876695 2.238074 0.000000 6 H 2.232157 1.103099 2.222791 2.849968 2.401938 7 C 3.574193 2.652839 1.472807 2.656210 4.322577 8 H 4.166049 3.208069 2.133579 3.248989 4.702019 9 H 4.135613 3.513156 2.135300 2.937271 4.951863 10 C 4.175683 2.879113 2.448771 3.712942 5.007895 11 H 5.168017 3.955357 3.361842 4.553127 6.046151 12 H 4.547598 3.055491 2.958698 4.289470 5.214082 13 C 3.684469 2.531858 2.676481 3.643415 4.636356 14 H 4.653457 3.475423 3.772241 4.732417 5.579774 15 H 3.638151 2.912951 2.744200 3.405950 4.702103 16 C 2.720778 1.525129 2.544403 3.285511 3.511479 17 H 3.490454 2.159168 3.337075 4.186375 4.058552 18 H 2.800323 2.180913 3.252297 3.634707 3.602073 19 C 1.524750 2.703622 3.237264 2.500357 2.173833 20 H 2.176183 3.227891 4.105044 3.467417 2.430551 21 H 2.174575 2.799090 3.265410 2.836045 3.074544 22 C 2.496403 3.917802 3.964392 2.825274 2.897718 23 H 2.759460 4.326045 4.429337 3.191848 2.727050 24 H 3.458452 4.786725 4.912935 3.853905 3.869016 25 C 2.982562 4.151832 3.606375 2.437145 3.571605 26 H 3.401370 4.264564 3.656857 2.790092 4.219503 27 H 3.982914 5.221212 4.600960 3.392620 4.415156 28 C 2.640083 3.571152 2.658676 1.471442 3.127717 29 H 3.563440 4.185165 2.947123 2.147203 4.124596 30 H 3.036026 4.123307 3.337803 2.127456 3.136453 6 7 8 9 10 6 H 0.000000 7 C 3.130452 0.000000 8 H 3.337041 1.109558 0.000000 9 H 4.133936 1.105111 1.771865 0.000000 10 C 3.331759 1.548907 2.189751 2.199635 0.000000 11 H 4.432812 2.189219 2.713108 2.383184 1.103316 12 H 3.140457 2.178465 2.348176 3.044566 1.105794 13 C 3.262650 2.553046 3.455470 3.085567 1.537850 14 H 4.083957 3.504230 4.320173 3.970941 2.180240 15 H 3.864039 2.736819 3.804352 2.906196 2.169483 16 C 2.164757 3.120972 3.865386 3.908972 2.554628 17 H 2.266184 3.746304 4.278916 4.661012 2.949081 18 H 2.903576 4.011659 4.852181 4.650842 3.495769 19 C 3.517704 4.571700 5.368710 4.929014 4.958590 20 H 3.831910 5.454478 6.200678 5.921113 5.689007 21 H 3.779428 4.367383 5.309845 4.646398 4.496291 22 C 4.720270 5.257033 6.024934 5.351512 5.936385 23 H 4.929812 5.807691 6.429291 5.972882 6.617409 24 H 5.631084 6.134180 6.979341 6.160823 6.674946 25 C 5.037026 4.646168 5.407661 4.454915 5.551540 26 H 5.275589 4.462689 5.365718 4.136759 5.176657 27 H 6.060006 5.566179 6.263775 5.253383 6.557643 28 C 4.290836 3.646175 4.192941 3.508392 4.852882 29 H 4.910871 3.499440 3.993929 3.053992 4.810600 30 H 4.632474 4.377403 4.711194 4.326093 5.681670 11 12 13 14 15 11 H 0.000000 12 H 1.768086 0.000000 13 C 2.177142 2.173727 0.000000 14 H 2.442343 2.572692 1.103618 0.000000 15 H 2.562055 3.083771 1.108678 1.769926 0.000000 16 C 3.501115 2.750111 1.541090 2.180536 2.172658 17 H 3.862038 2.728284 2.180797 2.431363 3.072597 18 H 4.332241 3.807189 2.178355 2.581536 2.418686 19 C 5.833406 5.494462 4.061804 4.871169 3.721524 20 H 6.608829 6.092539 4.673293 5.349741 4.470809 21 H 5.257512 5.141268 3.386790 4.079813 2.900314 22 C 6.709310 6.602186 5.200941 6.066917 4.636374 23 H 7.461412 7.180122 6.000696 6.911520 5.552805 24 H 7.380490 7.390263 5.770229 6.516099 5.105037 25 C 6.166774 6.361427 5.093563 6.034565 4.376532 26 H 5.650414 6.101047 4.618732 5.464631 3.737128 27 H 7.110161 7.390249 6.156587 7.084188 5.387993 28 C 5.514208 5.561969 4.803523 5.865044 4.301878 29 H 5.284304 5.603564 4.990575 6.029400 4.420757 30 H 6.399422 6.267816 5.722013 6.804390 5.324294 16 17 18 19 20 16 C 0.000000 17 H 1.104642 0.000000 18 H 1.106088 1.759321 0.000000 19 C 3.185427 4.052891 2.715748 0.000000 20 H 3.552309 4.206828 2.889883 1.103681 0.000000 21 H 2.773611 3.734797 2.143233 1.106634 1.771201 22 C 4.579453 5.519452 4.172027 1.541044 2.185063 23 H 5.216882 6.059520 4.879316 2.176263 2.507516 24 H 5.202240 6.136084 4.600519 2.175150 2.501818 25 C 4.881787 5.926435 4.718843 2.564966 3.517714 26 H 4.682293 5.777623 4.476515 2.833409 3.828623 27 H 5.986383 7.029184 5.796523 3.513677 4.343475 28 C 4.627764 5.596277 4.812959 3.059245 4.068721 29 H 5.133273 6.113175 5.430616 4.009678 5.068654 30 H 5.371874 6.251440 5.573959 3.584725 4.437740 21 22 23 24 25 21 H 0.000000 22 C 2.179754 0.000000 23 H 3.091100 1.106533 0.000000 24 H 2.505103 1.105944 1.770320 0.000000 25 C 2.834324 1.539693 2.174400 2.172454 0.000000 26 H 2.653571 2.172909 3.085217 2.490944 1.106602 27 H 3.830011 2.176571 2.495568 2.489764 1.104742 28 C 3.448599 2.567184 2.842617 3.514701 1.545949 29 H 4.194753 3.518381 3.876922 4.343953 2.194536 30 H 4.220216 2.925370 2.765397 3.898623 2.189374 26 27 28 29 30 26 H 0.000000 27 H 1.771719 0.000000 28 C 2.174230 2.180697 0.000000 29 H 2.450858 2.576420 1.106310 0.000000 30 H 3.085436 2.457218 1.109320 1.772680 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 -0.776416 -0.708618 -0.974803 2 6 0 0.803165 -0.733803 -0.985757 3 6 0 0.709554 0.747609 -0.578986 4 6 0 -0.632760 0.767971 -0.576244 5 1 0 -1.206078 -0.885228 -1.971670 6 1 0 1.195624 -0.886438 -2.005318 7 6 0 1.871357 1.549219 -0.158513 8 1 0 2.294304 2.106453 -1.019748 9 1 0 1.579628 2.309212 0.588865 10 6 0 2.939369 0.588407 0.420543 11 1 0 3.559586 1.114877 1.165841 12 1 0 3.624405 0.276775 -0.389637 13 6 0 2.296565 -0.655133 1.057248 14 1 0 3.054438 -1.232133 1.614628 15 1 0 1.542730 -0.331044 1.802811 16 6 0 1.613874 -1.556536 0.010174 17 1 0 2.374559 -2.144073 -0.534245 18 1 0 0.975242 -2.301685 0.520402 19 6 0 -1.568661 -1.451134 0.095655 20 1 0 -1.808500 -2.476203 -0.235737 21 1 0 -0.969205 -1.551646 1.020419 22 6 0 -2.862193 -0.669351 0.396335 23 1 0 -3.495706 -0.641676 -0.510478 24 1 0 -3.446180 -1.206951 1.166437 25 6 0 -2.590591 0.768570 0.875159 26 1 0 -2.038470 0.736750 1.833657 27 1 0 -3.548177 1.279279 1.081702 28 6 0 -1.774558 1.591430 -0.148046 29 1 0 -1.450525 2.551828 0.295307 30 1 0 -2.409911 1.850117 -1.019826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7265018 0.7169910 0.6093171 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 420.3638317261 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001695 -0.001304 0.002994 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.866893174640E-02 A.U. after 12 cycles NFock= 11 Conv=0.69D-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 0.000772218 -0.000996234 0.002688676 2 6 0.000369727 0.000611786 -0.001620798 3 6 0.000866480 0.000241904 -0.000332895 4 6 -0.000475644 0.001473238 -0.000970339 5 1 -0.000097486 0.000237280 -0.001147992 6 1 -0.000385311 -0.000082677 -0.000974540 7 6 0.001216641 -0.001315729 -0.001242001 8 1 -0.000288305 0.000531891 0.000523342 9 1 -0.000340683 0.000434310 0.000779688 10 6 -0.000334791 0.001232581 -0.000386035 11 1 -0.000313914 0.000598016 0.000053181 12 1 0.000420598 -0.000239495 0.000010497 13 6 -0.000161065 -0.000355349 0.000465327 14 1 0.000474922 -0.000284266 -0.000308500 15 1 0.000266754 -0.000151250 0.000345399 16 6 -0.001931888 -0.001443820 0.001621030 17 1 0.001048293 -0.000102634 -0.000067837 18 1 -0.000383500 0.000244174 0.000083583 19 6 0.000316050 -0.000513063 -0.000399525 20 1 0.000083928 -0.000244656 0.000226049 21 1 0.000278452 -0.000067428 0.000202824 22 6 -0.000681865 -0.000106920 0.000561795 23 1 -0.000087875 -0.000109488 -0.000105940 24 1 -0.000074371 -0.000035625 -0.000129817 25 6 -0.000318132 0.000195586 0.000024544 26 1 0.000094938 0.000105630 0.000272615 27 1 0.000003471 0.000056024 0.000017668 28 6 -0.000347978 0.000014875 -0.000277996 29 1 0.000027339 -0.000125684 0.000249588 30 1 -0.000017004 0.000197024 -0.000161589 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688676 RMS 0.000670241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001427177 RMS 0.000306668 Search for a local minimum. Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -3.09D-04 DEPred=-4.02D-04 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 5.0454D+00 9.7614D-01 Trust test= 7.69D-01 RLast= 3.25D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00185 0.00544 0.00570 0.00608 0.00898 Eigenvalues --- 0.01343 0.01636 0.01911 0.02209 0.02538 Eigenvalues --- 0.02766 0.02843 0.03372 0.03478 0.03717 Eigenvalues --- 0.04093 0.04114 0.04376 0.04694 0.04823 Eigenvalues --- 0.05002 0.05361 0.05433 0.05511 0.05679 Eigenvalues --- 0.05877 0.06023 0.06213 0.06328 0.06536 Eigenvalues --- 0.07099 0.07743 0.08112 0.08237 0.08296 Eigenvalues --- 0.08340 0.08593 0.08828 0.08889 0.08956 Eigenvalues --- 0.09020 0.10015 0.10148 0.11755 0.12122 Eigenvalues --- 0.12206 0.14815 0.15798 0.16792 0.18017 Eigenvalues --- 0.19795 0.20967 0.22143 0.23799 0.24138 Eigenvalues --- 0.25189 0.26708 0.28129 0.28255 0.28706 Eigenvalues --- 0.29505 0.29901 0.31211 0.31579 0.31879 Eigenvalues --- 0.32085 0.32221 0.32291 0.32413 0.32441 Eigenvalues --- 0.32566 0.32634 0.32880 0.33172 0.33951 Eigenvalues --- 0.34281 0.34494 0.34586 0.34951 0.35825 Eigenvalues --- 0.36517 0.38503 0.40850 0.50279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-5.96582382D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01964 0.14588 -0.23726 0.07173 Iteration 1 RMS(Cart)= 0.01544216 RMS(Int)= 0.00020158 Iteration 2 RMS(Cart)= 0.00023919 RMS(Int)= 0.00009502 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98543 -0.00035 -0.00141 0.00094 -0.00031 2.98511 R2 2.90293 0.00107 0.00036 0.00533 0.00584 2.90877 R3 2.07831 0.00096 0.00043 0.00522 0.00566 2.08396 R4 2.88136 0.00048 -0.00340 0.00491 0.00153 2.88289 R5 2.90846 0.00036 -0.00145 0.00288 0.00136 2.90982 R6 2.08455 0.00077 0.00002 0.00136 0.00138 2.08593 R7 2.88208 0.00107 0.00184 0.00313 0.00484 2.88692 R8 2.53690 0.00090 -0.00097 0.00276 0.00160 2.53851 R9 2.78320 0.00015 -0.00049 0.00050 0.00004 2.78324 R10 2.78062 0.00047 -0.00067 0.00272 0.00204 2.78266 R11 2.09676 -0.00029 -0.00001 -0.00184 -0.00185 2.09491 R12 2.08836 0.00090 -0.00010 0.00397 0.00387 2.09222 R13 2.92701 -0.00035 0.00035 -0.00377 -0.00334 2.92367 R14 2.08497 0.00024 0.00022 0.00082 0.00104 2.08600 R15 2.08965 0.00033 -0.00032 0.00094 0.00062 2.09027 R16 2.90612 0.00143 -0.00006 0.00395 0.00403 2.91015 R17 2.08554 0.00030 0.00013 0.00096 0.00109 2.08662 R18 2.09510 0.00000 0.00009 -0.00057 -0.00048 2.09462 R19 2.91224 0.00057 -0.00067 0.00190 0.00110 2.91333 R20 2.08747 0.00085 0.00063 0.00490 0.00553 2.09300 R21 2.09020 0.00007 0.00039 -0.00044 -0.00005 2.09016 R22 2.08565 0.00019 -0.00010 0.00114 0.00104 2.08670 R23 2.09124 0.00032 -0.00033 0.00175 0.00142 2.09265 R24 2.91215 0.00091 -0.00065 0.00516 0.00453 2.91668 R25 2.09104 0.00015 -0.00008 0.00078 0.00070 2.09175 R26 2.08993 -0.00005 -0.00020 -0.00010 -0.00031 2.08962 R27 2.90960 0.00051 -0.00087 0.00309 0.00216 2.91176 R28 2.09117 0.00029 0.00003 0.00160 0.00164 2.09281 R29 2.08766 0.00002 -0.00029 -0.00011 -0.00040 2.08726 R30 2.92142 0.00053 -0.00042 0.00332 0.00287 2.92429 R31 2.09062 -0.00004 -0.00009 0.00003 -0.00007 2.09056 R32 2.09631 0.00015 0.00000 0.00068 0.00068 2.09699 A1 1.49434 0.00004 -0.00028 0.00095 0.00064 1.49498 A2 1.96251 -0.00036 -0.00328 -0.00491 -0.00828 1.95423 A3 2.11369 0.00012 0.00356 0.00163 0.00515 2.11884 A4 2.01093 -0.00034 -0.00379 -0.00856 -0.01237 1.99856 A5 1.91190 0.00018 0.00258 0.00501 0.00752 1.91943 A6 1.93388 0.00027 0.00083 0.00422 0.00507 1.93895 A7 1.49273 0.00043 0.00025 -0.00010 0.00021 1.49294 A8 1.94372 0.00003 0.00304 -0.00170 0.00122 1.94494 A9 1.98133 -0.00014 0.00399 -0.00163 0.00241 1.98375 A10 1.95949 -0.00022 -0.00192 0.00177 -0.00021 1.95927 A11 1.91750 0.00073 0.00017 0.00922 0.00933 1.92683 A12 1.64682 -0.00019 0.00024 0.00116 0.00159 1.64841 A13 2.15478 0.00036 -0.00160 -0.00135 -0.00254 2.15224 A14 2.46531 -0.00020 0.00153 -0.00150 0.00000 2.46531 A15 1.64927 -0.00029 -0.00055 -0.00201 -0.00244 1.64683 A16 2.14226 -0.00024 -0.00075 -0.00210 -0.00284 2.13942 A17 2.47343 0.00048 0.00103 0.00279 0.00367 2.47711 A18 1.93097 0.00013 -0.00122 0.00615 0.00495 1.93592 A19 1.93814 -0.00011 0.00016 -0.00438 -0.00419 1.93395 A20 1.88918 0.00007 0.00086 0.00241 0.00331 1.89249 A21 1.85478 -0.00013 -0.00056 -0.00363 -0.00424 1.85055 A22 1.91652 0.00035 0.00119 0.00416 0.00550 1.92202 A23 1.93455 -0.00031 -0.00066 -0.00466 -0.00539 1.92916 A24 1.92213 -0.00026 -0.00060 -0.00582 -0.00640 1.91573 A25 1.90506 0.00017 0.00087 0.00174 0.00259 1.90765 A26 1.94783 -0.00011 0.00001 0.00317 0.00319 1.95102 A27 1.85579 0.00003 0.00037 0.00171 0.00209 1.85789 A28 1.91893 0.00021 -0.00073 -0.00019 -0.00094 1.91799 A29 1.91176 -0.00004 0.00011 -0.00067 -0.00056 1.91121 A30 1.92285 0.00002 0.00059 -0.00279 -0.00211 1.92074 A31 1.90313 -0.00015 -0.00147 0.00109 -0.00026 1.90287 A32 1.95717 0.00028 0.00259 0.00507 0.00727 1.96445 A33 1.85472 0.00007 -0.00128 0.00023 -0.00110 1.85362 A34 1.91936 -0.00011 -0.00033 -0.00477 -0.00498 1.91438 A35 1.90359 -0.00011 -0.00031 0.00100 0.00077 1.90436 A36 1.94296 -0.00028 0.00169 0.00204 0.00346 1.94642 A37 1.90831 0.00023 -0.00393 0.00771 0.00391 1.91222 A38 1.93663 0.00012 0.00175 -0.00428 -0.00236 1.93427 A39 1.91868 -0.00038 0.00091 -0.01057 -0.00960 1.90907 A40 1.91389 0.00016 0.00035 -0.00049 -0.00006 1.91383 A41 1.84069 0.00017 -0.00110 0.00563 0.00454 1.84523 A42 1.93307 0.00021 -0.00005 0.00302 0.00292 1.93599 A43 1.92778 -0.00011 0.00012 -0.00084 -0.00074 1.92704 A44 1.90294 -0.00012 -0.00087 0.00055 -0.00022 1.90272 A45 1.85904 -0.00012 0.00070 -0.00316 -0.00244 1.85660 A46 1.92554 -0.00006 -0.00016 0.00027 0.00006 1.92560 A47 1.91529 0.00022 0.00031 0.00009 0.00039 1.91568 A48 1.91066 -0.00009 -0.00022 -0.00116 -0.00137 1.90928 A49 1.90974 0.00005 0.00024 0.00127 0.00151 1.91125 A50 1.96751 0.00002 -0.00060 -0.00048 -0.00108 1.96643 A51 1.85510 -0.00005 0.00025 -0.00163 -0.00138 1.85372 A52 1.90974 0.00001 0.00005 0.00030 0.00037 1.91011 A53 1.90770 0.00006 0.00033 0.00163 0.00195 1.90965 A54 1.90765 -0.00003 -0.00048 0.00003 -0.00050 1.90715 A55 1.91449 0.00000 0.00058 0.00029 0.00088 1.91538 A56 1.96532 0.00016 -0.00038 0.00287 0.00253 1.96785 A57 1.85858 -0.00001 0.00025 -0.00132 -0.00106 1.85752 A58 1.90204 -0.00008 -0.00051 -0.00092 -0.00143 1.90062 A59 1.91263 -0.00005 0.00058 -0.00119 -0.00064 1.91199 A60 1.88003 0.00009 -0.00030 0.00392 0.00364 1.88368 A61 1.95536 0.00000 0.00006 -0.00117 -0.00108 1.95428 A62 1.92436 -0.00003 -0.00019 -0.00047 -0.00070 1.92366 A63 1.92990 -0.00024 -0.00045 -0.00357 -0.00408 1.92582 A64 1.91977 0.00015 0.00056 0.00077 0.00137 1.92115 A65 1.85485 0.00003 0.00034 0.00043 0.00077 1.85563 A66 3.45222 0.00021 -0.00168 0.00166 -0.00001 3.45221 A67 2.15132 -0.00091 -0.00578 -0.01062 -0.01616 2.13516 D1 0.00395 0.00032 0.00137 -0.00057 0.00086 0.00482 D2 -1.97755 0.00029 -0.00329 0.00138 -0.00192 -1.97948 D3 2.02000 -0.00008 -0.00337 -0.01003 -0.01318 2.00682 D4 0.03850 -0.00010 -0.00803 -0.00808 -0.01597 0.02253 D5 -1.91975 0.00006 -0.00186 -0.00727 -0.00915 -1.92890 D6 2.38192 0.00004 -0.00652 -0.00533 -0.01194 2.36999 D7 -0.00453 -0.00036 -0.00157 0.00065 -0.00099 -0.00552 D8 -2.98280 -0.00023 -0.00067 0.00611 0.00542 -2.97738 D9 -1.97287 0.00006 0.00281 0.00663 0.00924 -1.96363 D10 1.33205 0.00019 0.00371 0.01208 0.01565 1.34770 D11 2.11618 -0.00020 0.00239 0.00339 0.00577 2.12194 D12 -0.86209 -0.00007 0.00329 0.00885 0.01218 -0.84991 D13 0.33403 -0.00005 -0.00714 -0.01597 -0.02330 0.31073 D14 -2.24894 0.00008 -0.00921 -0.02329 -0.03269 -2.28163 D15 2.22402 0.00001 -0.00730 -0.02193 -0.02920 2.19482 D16 2.60795 -0.00013 -0.01213 -0.02422 -0.03656 2.57140 D17 0.02499 -0.00001 -0.01420 -0.03154 -0.04595 -0.02096 D18 -1.78525 -0.00008 -0.01229 -0.03018 -0.04245 -1.82770 D19 -1.58777 -0.00019 -0.00991 -0.02076 -0.03075 -1.61853 D20 2.11245 -0.00006 -0.01199 -0.02808 -0.04014 2.07230 D21 0.30222 -0.00013 -0.01008 -0.02672 -0.03665 0.26557 D22 -1.59240 0.00021 0.00036 0.00407 0.00456 -1.58784 D23 0.46294 0.00012 0.00126 0.00151 0.00289 0.46583 D24 2.56884 0.00024 0.00118 0.00144 0.00276 2.57160 D25 3.00017 0.00000 -0.00228 -0.00108 -0.00343 2.99674 D26 -1.22767 -0.00010 -0.00137 -0.00364 -0.00510 -1.23277 D27 0.87823 0.00002 -0.00146 -0.00370 -0.00523 0.87300 D28 0.76253 0.00010 0.00008 0.00312 0.00318 0.76571 D29 2.81788 0.00001 0.00098 0.00056 0.00151 2.81939 D30 -1.35941 0.00013 0.00089 0.00049 0.00138 -1.35803 D31 -0.00452 -0.00036 -0.00157 0.00064 -0.00100 -0.00552 D32 2.98122 -0.00050 0.00191 -0.00746 -0.00533 2.97589 D33 1.93939 -0.00016 0.00218 -0.00140 0.00064 1.94003 D34 -1.35805 -0.00030 0.00566 -0.00950 -0.00369 -1.36175 D35 -2.15584 0.00055 0.00420 0.01126 0.01517 -2.14068 D36 0.82990 0.00041 0.00769 0.00316 0.01083 0.84073 D37 -0.14161 -0.00023 -0.01206 -0.02457 -0.03671 -0.17831 D38 -2.26492 0.00028 -0.01188 -0.01782 -0.02954 -2.29445 D39 1.99518 -0.00014 -0.00916 -0.02679 -0.03603 1.95915 D40 2.08086 0.00000 -0.00801 -0.01808 -0.02620 2.05466 D41 -0.04245 0.00051 -0.00783 -0.01133 -0.01903 -0.06148 D42 -2.06554 0.00009 -0.00511 -0.02031 -0.02552 -2.09106 D43 0.00465 0.00037 0.00159 -0.00067 0.00101 0.00567 D44 2.92366 0.00002 -0.00005 -0.00927 -0.00933 2.91433 D45 -2.92854 0.00046 -0.00313 0.01002 0.00721 -2.92133 D46 -0.00953 0.00011 -0.00477 0.00142 -0.00313 -0.01266 D47 1.64868 0.00033 0.00032 0.02590 0.02617 1.67485 D48 -2.57926 0.00019 -0.00113 0.02252 0.02139 -2.55787 D49 -0.45195 -0.00022 -0.00120 0.01557 0.01425 -0.43770 D50 -1.74278 0.00016 0.00604 0.01324 0.01916 -1.72362 D51 0.31246 0.00002 0.00459 0.00987 0.01438 0.32685 D52 2.43977 -0.00040 0.00452 0.00291 0.00724 2.44701 D53 0.80753 -0.00009 -0.00248 -0.00937 -0.01182 0.79571 D54 2.93375 -0.00032 -0.00321 -0.01191 -0.01514 2.91861 D55 -1.28749 -0.00030 -0.00287 -0.01242 -0.01531 -1.30281 D56 -2.06934 0.00030 -0.00062 0.00061 0.00011 -2.06922 D57 0.05688 0.00007 -0.00136 -0.00194 -0.00320 0.05368 D58 2.11883 0.00008 -0.00102 -0.00245 -0.00338 2.11545 D59 -2.65510 0.00014 0.00121 -0.00920 -0.00798 -2.66308 D60 1.59691 0.00014 0.00058 -0.00896 -0.00836 1.58856 D61 -0.51869 0.00015 -0.00015 -0.01134 -0.01149 -0.53018 D62 1.51845 -0.00028 0.00123 -0.02068 -0.01946 1.49899 D63 -0.51272 -0.00027 0.00061 -0.02045 -0.01984 -0.53256 D64 -2.62833 -0.00027 -0.00013 -0.02283 -0.02297 -2.65130 D65 -0.52559 -0.00015 0.00163 -0.01597 -0.01438 -0.53997 D66 -2.55676 -0.00014 0.00101 -0.01574 -0.01476 -2.57152 D67 1.61082 -0.00014 0.00027 -0.01812 -0.01789 1.59293 D68 -2.96844 -0.00007 -0.00369 -0.01385 -0.01759 -2.98603 D69 -0.93926 -0.00007 -0.00575 -0.01452 -0.02027 -0.95953 D70 1.17080 -0.00013 -0.00545 -0.00925 -0.01474 1.15606 D71 -0.83020 -0.00033 -0.00498 -0.01923 -0.02423 -0.85443 D72 1.19898 -0.00032 -0.00704 -0.01989 -0.02691 1.17207 D73 -2.97414 -0.00039 -0.00674 -0.01462 -0.02138 -2.99553 D74 1.20304 -0.00019 -0.00489 -0.01765 -0.02257 1.18048 D75 -3.05097 -0.00019 -0.00695 -0.01832 -0.02524 -3.07621 D76 -0.94090 -0.00025 -0.00665 -0.01305 -0.01971 -0.96062 D77 -0.76674 0.00038 0.01113 0.02898 0.04013 -0.72661 D78 1.35053 0.00023 0.00810 0.03289 0.04083 1.39135 D79 -2.91659 0.00031 0.00742 0.03339 0.04082 -2.87577 D80 -2.91266 0.00025 0.00883 0.03248 0.04138 -2.87128 D81 -0.79539 0.00009 0.00580 0.03639 0.04208 -0.75331 D82 1.22068 0.00018 0.00512 0.03688 0.04207 1.26275 D83 1.34306 0.00030 0.01073 0.03431 0.04507 1.38812 D84 -2.82286 0.00014 0.00770 0.03822 0.04576 -2.77709 D85 -0.80679 0.00023 0.00702 0.03871 0.04575 -0.76103 D86 1.10696 0.00011 -0.00125 0.00369 0.00243 1.10939 D87 3.13348 0.00003 -0.00094 0.00180 0.00085 3.13432 D88 -1.02301 0.00016 -0.00075 0.00446 0.00368 -1.01933 D89 -1.01955 -0.00002 -0.00050 -0.00059 -0.00109 -1.02064 D90 1.00697 -0.00011 -0.00019 -0.00248 -0.00268 1.00429 D91 3.13367 0.00002 0.00000 0.00018 0.00015 3.13382 D92 -3.06269 0.00003 -0.00145 0.00306 0.00162 -3.06107 D93 -1.03617 -0.00005 -0.00114 0.00116 0.00003 -1.03614 D94 1.09053 0.00008 -0.00095 0.00382 0.00287 1.09340 D95 -1.10356 -0.00010 0.00450 -0.00409 0.00042 -1.10314 D96 -3.13525 -0.00008 0.00414 -0.00268 0.00149 -3.13376 D97 1.01300 -0.00012 0.00325 -0.00333 -0.00007 1.01294 D98 3.04915 0.00000 0.00515 -0.00250 0.00265 3.05180 D99 1.01745 0.00003 0.00480 -0.00109 0.00372 1.02117 D100 -1.11748 -0.00002 0.00390 -0.00174 0.00216 -1.11532 D101 1.02430 0.00002 0.00464 -0.00163 0.00300 1.02731 D102 -1.00739 0.00005 0.00429 -0.00022 0.00407 -1.00332 D103 3.14086 0.00001 0.00339 -0.00087 0.00251 -3.13981 D104 -0.83038 -0.00002 -0.00192 0.00329 0.00142 -0.82897 D105 -2.97233 0.00006 -0.00151 0.00439 0.00292 -2.96941 D106 1.26753 0.00008 -0.00199 0.00554 0.00359 1.27113 D107 1.28937 -0.00001 -0.00315 0.00458 0.00144 1.29082 D108 -0.85257 0.00008 -0.00274 0.00568 0.00295 -0.84962 D109 -2.89589 0.00009 -0.00323 0.00683 0.00362 -2.89227 D110 -2.96636 -0.00009 -0.00282 0.00181 -0.00099 -2.96735 D111 1.17488 -0.00001 -0.00240 0.00292 0.00052 1.17539 D112 -0.86844 0.00001 -0.00289 0.00407 0.00119 -0.86726 Item Value Threshold Converged? Maximum Force 0.001427 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.081283 0.001800 NO RMS Displacement 0.015407 0.001200 NO Predicted change in Energy=-1.490981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720732 -0.813911 -0.921755 2 6 0 0.850381 -0.660169 -0.978936 3 6 0 0.591792 0.839398 -0.743469 4 6 0 -0.744589 0.709418 -0.702199 5 1 0 -1.138434 -1.143493 -1.887694 6 1 0 1.241815 -0.889527 -1.985222 7 6 0 1.661297 1.808185 -0.448794 8 1 0 1.991957 2.325660 -1.371739 9 1 0 1.296859 2.601203 0.232457 10 6 0 2.847958 1.047735 0.189326 11 1 0 3.417985 1.728347 0.845342 12 1 0 3.544510 0.723245 -0.606304 13 6 0 2.375642 -0.179318 0.991078 14 1 0 3.218991 -0.606038 1.561967 15 1 0 1.627141 0.145490 1.741309 16 6 0 1.752159 -1.267381 0.094344 17 1 0 2.559053 -1.853530 -0.387378 18 1 0 1.190547 -1.987223 0.718681 19 6 0 -1.408494 -1.519168 0.243117 20 1 0 -1.532358 -2.596374 0.034270 21 1 0 -0.788727 -1.447782 1.158045 22 6 0 -2.781798 -0.859531 0.490344 23 1 0 -3.425675 -1.007111 -0.397845 24 1 0 -3.290910 -1.369792 1.328909 25 6 0 -2.670515 0.646041 0.798643 26 1 0 -2.103676 0.785508 1.739773 27 1 0 -3.676705 1.066187 0.974826 28 6 0 -1.969217 1.437918 -0.330856 29 1 0 -1.751935 2.470576 0.001183 30 1 0 -2.642924 1.527677 -1.208037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579653 0.000000 3 C 2.118474 1.539810 0.000000 4 C 1.539255 2.120444 1.343321 0.000000 5 H 1.102786 2.239381 2.869632 2.234680 0.000000 6 H 2.233443 1.103828 2.225683 2.854571 2.395745 7 C 3.573953 2.651680 1.472828 2.657026 4.315244 8 H 4.173497 3.220663 2.136390 3.247954 4.701126 9 H 4.131087 3.507616 2.133895 2.935974 4.944537 10 C 4.175617 2.876124 2.450265 3.716944 5.000682 11 H 5.168625 3.952922 3.361833 4.556328 6.039694 12 H 4.544738 3.051396 2.958184 4.290193 5.201599 13 C 3.694479 2.537439 2.688598 3.659629 4.643888 14 H 4.661921 3.474108 3.782393 4.750457 5.583562 15 H 3.677617 2.941458 2.779852 3.451644 4.741260 16 C 2.711694 1.527691 2.546940 3.282677 3.507043 17 H 3.481861 2.166474 3.353920 4.193074 4.052964 18 H 2.778611 2.181441 3.238236 3.610474 3.595723 19 C 1.525560 2.708101 3.246125 2.510178 2.180463 20 H 2.179426 3.233098 4.113565 3.477245 2.441308 21 H 2.175312 2.806010 3.279142 2.848854 3.080813 22 C 2.498819 3.923169 3.973633 2.834428 2.904538 23 H 2.761979 4.329283 4.434985 3.198020 2.733079 24 H 3.461258 4.793746 4.924494 3.864229 3.876970 25 C 2.982094 4.154838 3.613605 2.442485 3.572969 26 H 3.399178 4.267062 3.665370 2.795735 4.220338 27 H 3.983662 5.224175 4.606955 3.396616 4.418091 28 C 2.641706 3.573809 2.662187 1.472522 3.126920 29 H 3.564133 4.187391 2.950983 2.147363 4.123801 30 H 3.042994 4.128237 3.339601 2.128167 3.140155 6 7 8 9 10 6 H 0.000000 7 C 3.132767 0.000000 8 H 3.358051 1.108578 0.000000 9 H 4.135980 1.107157 1.769896 0.000000 10 C 3.325860 1.547142 2.191519 2.195686 0.000000 11 H 4.427310 2.183373 2.702922 2.374170 1.103866 12 H 3.131270 2.179081 2.358822 3.046668 1.106122 13 C 3.263177 2.556108 3.464828 3.077430 1.539982 14 H 4.070889 3.506856 4.325170 3.968449 2.181002 15 H 3.886743 2.749958 3.818023 2.901077 2.170966 16 C 2.174355 3.124478 3.888039 3.897733 2.563115 17 H 2.284190 3.770662 4.330842 4.671400 2.972102 18 H 2.918673 3.998715 4.859328 4.615341 3.498313 19 C 3.519386 4.579698 5.380849 4.929149 4.970842 20 H 3.832454 5.461952 6.214827 5.921027 5.700065 21 H 3.783500 4.380167 5.326431 4.647651 4.515694 22 C 4.724276 5.266856 6.033368 5.355243 5.951674 23 H 4.931436 5.814273 6.434794 5.976583 6.627642 24 H 5.635576 6.146878 6.989889 6.165925 6.695430 25 C 5.041249 4.655241 5.410205 4.459067 5.566522 26 H 5.279549 4.473333 5.369151 4.139129 5.195318 27 H 6.064531 5.574183 6.263096 5.257730 6.571802 28 C 4.297052 3.651251 4.190755 3.512521 4.860865 29 H 4.919211 3.505908 3.990318 3.060342 4.818598 30 H 4.640914 4.379663 4.705922 4.330054 5.686190 11 12 13 14 15 11 H 0.000000 12 H 1.770174 0.000000 13 C 2.178739 2.175432 0.000000 14 H 2.450000 2.564051 1.104193 0.000000 15 H 2.552512 3.085676 1.108423 1.769448 0.000000 16 C 3.509040 2.768759 1.541670 2.177817 2.173552 17 H 3.884225 2.767458 2.176411 2.406594 3.065265 18 H 4.333933 3.826665 2.178800 2.594877 2.405171 19 C 5.848413 5.502925 4.083422 4.897631 3.772366 20 H 6.623213 6.099573 4.693624 5.373138 4.518211 21 H 5.280341 5.157831 3.413226 4.115032 2.952139 22 C 6.727588 6.612865 5.226147 6.100992 4.691878 23 H 7.474218 7.184780 6.022428 6.939259 5.606730 24 H 7.405510 7.405999 5.800101 6.558693 5.162691 25 C 6.184125 6.372313 5.116830 6.069320 4.428207 26 H 5.672539 6.116368 4.642814 5.504435 3.785316 27 H 7.126700 7.400239 6.179195 7.119810 5.437459 28 C 5.521751 5.566670 4.820868 5.888806 4.347186 29 H 5.290707 5.610217 5.003870 6.050760 4.455582 30 H 6.402441 6.268455 5.738984 6.825519 5.370525 16 17 18 19 20 16 C 0.000000 17 H 1.107567 0.000000 18 H 1.106063 1.764667 0.000000 19 C 3.174155 4.031223 2.683329 0.000000 20 H 3.543710 4.179623 2.872924 1.104233 0.000000 21 H 2.760453 3.709527 2.097990 1.107385 1.770627 22 C 4.569455 5.503010 4.135620 1.543439 2.187631 23 H 5.207682 6.044296 4.849408 2.177626 2.509409 24 H 5.192993 6.115694 4.564763 2.178244 2.504616 25 C 4.870037 5.916323 4.674214 2.566990 3.520358 26 H 4.667896 5.764576 4.425220 2.834571 3.830440 27 H 5.974391 7.018905 5.751440 3.516282 4.347094 28 C 4.620398 5.598398 4.776738 3.064019 4.074270 29 H 5.124419 6.118291 5.389338 4.011800 5.071813 30 H 5.368920 6.258323 5.546374 3.593456 4.447975 21 22 23 24 25 21 H 0.000000 22 C 2.182704 0.000000 23 H 3.093296 1.106905 0.000000 24 H 2.509223 1.105781 1.769570 0.000000 25 C 2.838026 1.540837 2.175950 2.174777 0.000000 26 H 2.656141 2.174183 3.087163 2.494725 1.107467 27 H 3.833279 2.178066 2.499161 2.491627 1.104528 28 C 3.455090 2.571561 2.846739 3.519222 1.547467 29 H 4.197574 3.519873 3.880069 4.345081 2.192866 30 H 4.229627 2.933010 2.773853 3.905292 2.191987 26 27 28 29 30 26 H 0.000000 27 H 1.771538 0.000000 28 C 2.175137 2.181399 0.000000 29 H 2.446604 2.573913 1.106275 0.000000 30 H 3.087262 2.458977 1.109677 1.773452 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 -0.776108 -0.702294 -0.973973 2 6 0 0.803264 -0.728865 -0.987426 3 6 0 0.711887 0.752736 -0.578128 4 6 0 -0.631209 0.776982 -0.573905 5 1 0 -1.200034 -0.865005 -1.978935 6 1 0 1.195470 -0.883229 -2.007614 7 6 0 1.876435 1.547709 -0.152605 8 1 0 2.291672 2.127201 -1.001553 9 1 0 1.585489 2.292806 0.612886 10 6 0 2.948320 0.583431 0.408534 11 1 0 3.573057 1.110677 1.150312 12 1 0 3.626289 0.274676 -0.409106 13 6 0 2.314462 -0.664925 1.049922 14 1 0 3.085825 -1.251832 1.578865 15 1 0 1.586296 -0.344425 1.821710 16 6 0 1.596963 -1.559481 0.019529 17 1 0 2.345086 -2.176017 -0.516102 18 1 0 0.938020 -2.276376 0.544153 19 6 0 -1.574698 -1.453278 0.086974 20 1 0 -1.815307 -2.476494 -0.251358 21 1 0 -0.978300 -1.562982 1.013567 22 6 0 -2.869806 -0.670156 0.389659 23 1 0 -3.499697 -0.635883 -0.519902 24 1 0 -3.458896 -1.211651 1.152882 25 6 0 -2.595401 0.765312 0.877833 26 1 0 -2.044511 0.725903 1.837755 27 1 0 -3.551413 1.277389 1.087119 28 6 0 -1.774466 1.595977 -0.137407 29 1 0 -1.449881 2.549841 0.319356 30 1 0 -2.407019 1.866515 -1.008080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7261051 0.7147394 0.6069822 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 420.0309976641 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002074 -0.000389 0.000822 Ang= -0.26 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) = 0.850124213645E-02 A.U. after 12 cycles NFock= 11 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 -0.000448154 0.000218556 0.000568827 2 6 0.000319030 -0.000117061 0.000581362 3 6 0.000407856 -0.000580899 -0.000173684 4 6 -0.000126245 -0.000572651 0.000564736 5 1 -0.000161267 -0.000089856 0.000413551 6 1 -0.000103611 -0.000007932 0.000130950 7 6 -0.000234097 -0.000311372 -0.000379396 8 1 -0.000035479 0.000183407 0.000124054 9 1 -0.000291961 0.000115300 0.000326486 10 6 -0.000221390 -0.000083504 0.000095129 11 1 0.000019120 0.000098945 0.000059027 12 1 0.000135920 -0.000210378 0.000164827 13 6 -0.000220447 0.000481417 0.000183017 14 1 0.000391303 0.000027770 -0.000296556 15 1 0.000158825 0.000011637 0.000044141 16 6 -0.000232341 -0.000256197 -0.000742112 17 1 -0.000669291 0.000279072 0.000013602 18 1 -0.000091717 0.000247520 -0.000031008 19 6 -0.000183561 0.000796045 -0.000741080 20 1 0.000074659 0.000295747 -0.000028669 21 1 0.000011565 0.000074217 -0.000106288 22 6 0.000662628 0.000225882 -0.000135566 23 1 0.000114709 0.000027955 0.000056039 24 1 0.000198685 0.000113278 -0.000096575 25 6 0.000470121 -0.000297498 -0.000379454 26 1 -0.000082320 -0.000047044 -0.000141757 27 1 -0.000037313 -0.000042066 -0.000107597 28 6 0.000033936 -0.000617452 -0.000201896 29 1 0.000065889 -0.000023945 0.000076387 30 1 0.000074948 0.000061106 0.000159502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796045 RMS 0.000296381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001545667 RMS 0.000223088 Search for a local minimum. Step number 14 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -1.68D-04 DEPred=-1.49D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 5.0454D+00 6.4234D-01 Trust test= 1.12D+00 RLast= 2.14D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00154 0.00478 0.00564 0.00602 0.00876 Eigenvalues --- 0.01320 0.01547 0.01817 0.02240 0.02532 Eigenvalues --- 0.02759 0.02848 0.03360 0.03464 0.03709 Eigenvalues --- 0.04039 0.04112 0.04372 0.04691 0.04820 Eigenvalues --- 0.04993 0.05356 0.05422 0.05522 0.05662 Eigenvalues --- 0.05874 0.06072 0.06242 0.06512 0.06544 Eigenvalues --- 0.07124 0.07753 0.08176 0.08244 0.08325 Eigenvalues --- 0.08337 0.08619 0.08892 0.08917 0.09000 Eigenvalues --- 0.09137 0.10077 0.10255 0.11747 0.12139 Eigenvalues --- 0.12226 0.14819 0.15843 0.16919 0.17998 Eigenvalues --- 0.19771 0.20857 0.22104 0.23785 0.24179 Eigenvalues --- 0.25690 0.26647 0.28151 0.28282 0.28667 Eigenvalues --- 0.29768 0.30674 0.31457 0.31755 0.32042 Eigenvalues --- 0.32102 0.32221 0.32280 0.32418 0.32563 Eigenvalues --- 0.32584 0.32796 0.32929 0.33224 0.33962 Eigenvalues --- 0.34352 0.34543 0.34590 0.35174 0.36039 Eigenvalues --- 0.37224 0.38472 0.43675 0.53707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.08470424D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02541 0.12550 -0.02690 -0.21867 0.09466 Iteration 1 RMS(Cart)= 0.01369125 RMS(Int)= 0.00018557 Iteration 2 RMS(Cart)= 0.00014501 RMS(Int)= 0.00014863 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98511 -0.00030 -0.00119 0.00075 -0.00022 2.98489 R2 2.90877 -0.00078 0.00101 -0.00161 -0.00043 2.90834 R3 2.08396 -0.00027 0.00119 0.00040 0.00159 2.08556 R4 2.88289 -0.00155 -0.00326 -0.00232 -0.00554 2.87735 R5 2.90982 -0.00048 0.00018 -0.00005 0.00007 2.90989 R6 2.08593 -0.00015 0.00031 -0.00043 -0.00012 2.08581 R7 2.88692 -0.00100 0.00018 -0.00309 -0.00293 2.88399 R8 2.53851 -0.00037 -0.00109 0.00119 -0.00019 2.53832 R9 2.78324 -0.00032 -0.00002 -0.00036 -0.00040 2.78284 R10 2.78266 -0.00074 -0.00062 -0.00046 -0.00108 2.78158 R11 2.09491 -0.00003 -0.00052 -0.00011 -0.00064 2.09427 R12 2.09222 0.00038 0.00068 0.00180 0.00248 2.09470 R13 2.92367 -0.00004 -0.00008 -0.00088 -0.00097 2.92270 R14 2.08600 0.00011 0.00024 0.00050 0.00073 2.08673 R15 2.09027 0.00003 -0.00035 0.00028 -0.00007 2.09020 R16 2.91015 -0.00043 0.00007 -0.00073 -0.00052 2.90963 R17 2.08662 0.00013 0.00028 0.00066 0.00094 2.08756 R18 2.09462 -0.00007 -0.00009 -0.00011 -0.00020 2.09441 R19 2.91333 0.00039 -0.00033 0.00235 0.00193 2.91526 R20 2.09300 -0.00064 0.00204 -0.00124 0.00080 2.09380 R21 2.09016 -0.00013 0.00001 -0.00041 -0.00040 2.08975 R22 2.08670 -0.00029 -0.00003 -0.00033 -0.00036 2.08633 R23 2.09265 -0.00008 -0.00015 0.00049 0.00034 2.09299 R24 2.91668 -0.00101 -0.00019 -0.00129 -0.00146 2.91521 R25 2.09175 -0.00012 0.00000 -0.00003 -0.00003 2.09171 R26 2.08962 -0.00022 -0.00031 -0.00043 -0.00074 2.08888 R27 2.91176 -0.00079 -0.00089 -0.00063 -0.00161 2.91015 R28 2.09281 -0.00017 0.00025 -0.00010 0.00014 2.09295 R29 2.08726 0.00000 -0.00042 0.00022 -0.00020 2.08705 R30 2.92429 -0.00082 -0.00026 -0.00090 -0.00121 2.92308 R31 2.09056 0.00001 0.00025 0.00022 0.00048 2.09103 R32 2.09699 -0.00017 0.00002 -0.00030 -0.00028 2.09671 A1 1.49498 -0.00003 0.00022 0.00017 0.00043 1.49541 A2 1.95423 0.00014 -0.00412 0.00310 -0.00115 1.95308 A3 2.11884 -0.00010 0.00420 -0.00207 0.00205 2.12089 A4 1.99856 0.00005 -0.00513 0.00096 -0.00425 1.99431 A5 1.91943 0.00003 0.00302 -0.00110 0.00186 1.92129 A6 1.93895 -0.00008 0.00124 -0.00084 0.00049 1.93944 A7 1.49294 -0.00003 -0.00036 -0.00006 -0.00043 1.49250 A8 1.94494 -0.00001 0.00065 -0.00156 -0.00116 1.94378 A9 1.98375 0.00005 0.00229 -0.00070 0.00168 1.98543 A10 1.95927 -0.00006 -0.00138 0.00082 -0.00040 1.95887 A11 1.92683 0.00002 -0.00119 0.00097 -0.00043 1.92640 A12 1.64841 -0.00008 0.00051 -0.00053 0.00031 1.64872 A13 2.15224 0.00051 -0.00120 0.00220 0.00188 2.15412 A14 2.46531 -0.00043 -0.00013 -0.00194 -0.00211 2.46320 A15 1.64683 0.00014 -0.00083 0.00042 -0.00031 1.64651 A16 2.13942 0.00003 -0.00093 -0.00025 -0.00110 2.13832 A17 2.47711 -0.00016 0.00156 0.00013 0.00153 2.47864 A18 1.93592 0.00009 0.00016 0.00220 0.00236 1.93828 A19 1.93395 -0.00004 -0.00128 -0.00162 -0.00287 1.93108 A20 1.89249 -0.00019 0.00174 -0.00032 0.00159 1.89408 A21 1.85055 -0.00004 -0.00158 -0.00026 -0.00190 1.84864 A22 1.92202 0.00003 0.00238 -0.00042 0.00217 1.92419 A23 1.92916 0.00014 -0.00174 0.00043 -0.00142 1.92774 A24 1.91573 0.00015 -0.00086 -0.00082 -0.00173 1.91400 A25 1.90765 0.00011 0.00092 0.00114 0.00206 1.90971 A26 1.95102 -0.00016 0.00011 0.00139 0.00159 1.95261 A27 1.85789 -0.00003 0.00073 -0.00001 0.00074 1.85863 A28 1.91799 -0.00001 -0.00057 -0.00035 -0.00098 1.91701 A29 1.91121 -0.00004 -0.00031 -0.00141 -0.00171 1.90949 A30 1.92074 -0.00025 0.00046 -0.00435 -0.00390 1.91684 A31 1.90287 -0.00007 -0.00086 0.00065 -0.00013 1.90274 A32 1.96445 0.00019 0.00191 0.00237 0.00410 1.96855 A33 1.85362 0.00011 -0.00145 0.00178 0.00031 1.85393 A34 1.91438 0.00010 -0.00061 -0.00121 -0.00179 1.91259 A35 1.90436 -0.00010 0.00038 0.00079 0.00123 1.90559 A36 1.94642 0.00000 0.00282 0.00186 0.00475 1.95117 A37 1.91222 -0.00030 -0.00365 -0.00042 -0.00405 1.90817 A38 1.93427 0.00003 0.00165 -0.00199 -0.00016 1.93411 A39 1.90907 0.00028 -0.00119 0.00074 -0.00061 1.90847 A40 1.91383 -0.00006 0.00009 -0.00254 -0.00256 1.91127 A41 1.84523 0.00004 -0.00017 0.00239 0.00245 1.84768 A42 1.93599 -0.00009 0.00037 0.00015 0.00045 1.93644 A43 1.92704 -0.00004 0.00006 -0.00038 -0.00037 1.92667 A44 1.90272 0.00005 -0.00090 -0.00023 -0.00095 1.90177 A45 1.85660 0.00004 0.00039 -0.00055 -0.00013 1.85647 A46 1.92560 0.00002 -0.00022 0.00045 0.00014 1.92575 A47 1.91568 0.00003 0.00034 0.00057 0.00089 1.91657 A48 1.90928 -0.00003 -0.00030 -0.00019 -0.00049 1.90879 A49 1.91125 -0.00004 0.00042 -0.00054 -0.00014 1.91111 A50 1.96643 0.00003 -0.00089 0.00058 -0.00027 1.96616 A51 1.85372 0.00005 0.00009 0.00016 0.00025 1.85397 A52 1.91011 0.00003 0.00006 0.00035 0.00041 1.91051 A53 1.90965 -0.00005 0.00068 -0.00039 0.00027 1.90992 A54 1.90715 -0.00002 -0.00048 0.00016 -0.00037 1.90678 A55 1.91538 0.00001 0.00067 -0.00076 -0.00008 1.91529 A56 1.96785 -0.00005 -0.00020 0.00115 0.00102 1.96887 A57 1.85752 0.00003 0.00028 0.00000 0.00029 1.85781 A58 1.90062 0.00004 -0.00068 0.00028 -0.00041 1.90021 A59 1.91199 0.00000 0.00041 -0.00087 -0.00049 1.91150 A60 1.88368 -0.00018 0.00033 0.00050 0.00090 1.88457 A61 1.95428 0.00004 0.00001 -0.00085 -0.00083 1.95345 A62 1.92366 0.00008 -0.00060 0.00110 0.00045 1.92411 A63 1.92582 0.00003 -0.00082 -0.00080 -0.00170 1.92411 A64 1.92115 0.00005 0.00041 0.00030 0.00076 1.92191 A65 1.85563 -0.00002 0.00066 -0.00025 0.00042 1.85605 A66 3.45221 -0.00009 -0.00174 0.00076 -0.00083 3.45138 A67 2.13516 0.00000 0.00007 0.00036 0.00085 2.13601 D1 0.00482 -0.00001 0.00039 0.00031 0.00077 0.00559 D2 -1.97948 -0.00005 -0.00202 0.00122 -0.00077 -1.98025 D3 2.00682 0.00005 -0.00566 0.00174 -0.00377 2.00305 D4 0.02253 0.00001 -0.00807 0.00265 -0.00531 0.01721 D5 -1.92890 -0.00001 -0.00378 0.00182 -0.00202 -1.93092 D6 2.36999 -0.00005 -0.00619 0.00273 -0.00355 2.36643 D7 -0.00552 0.00001 -0.00046 -0.00035 -0.00088 -0.00640 D8 -2.97738 -0.00001 -0.00001 -0.00164 -0.00162 -2.97900 D9 -1.96363 -0.00014 0.00472 -0.00395 0.00062 -1.96301 D10 1.34770 -0.00016 0.00516 -0.00524 -0.00012 1.34757 D11 2.12194 -0.00010 0.00444 -0.00266 0.00174 2.12368 D12 -0.84991 -0.00012 0.00489 -0.00395 0.00099 -0.84892 D13 0.31073 0.00005 -0.00613 -0.00827 -0.01456 0.29616 D14 -2.28163 0.00000 -0.00341 -0.01299 -0.01686 -2.29848 D15 2.19482 -0.00003 -0.00539 -0.01298 -0.01820 2.17662 D16 2.57140 0.00010 -0.01531 -0.00507 -0.02043 2.55097 D17 -0.02096 0.00006 -0.01258 -0.00979 -0.02272 -0.04368 D18 -1.82770 0.00003 -0.01457 -0.00978 -0.02406 -1.85176 D19 -1.61853 0.00003 -0.00987 -0.00697 -0.01690 -1.63542 D20 2.07230 -0.00001 -0.00714 -0.01169 -0.01919 2.05312 D21 0.26557 -0.00004 -0.00913 -0.01168 -0.02053 0.24504 D22 -1.58784 -0.00001 0.00156 0.00316 0.00489 -1.58295 D23 0.46583 -0.00004 0.00231 0.00233 0.00478 0.47061 D24 2.57160 0.00000 0.00220 0.00266 0.00505 2.57665 D25 2.99674 0.00005 -0.00231 0.00461 0.00220 2.99894 D26 -1.23277 0.00002 -0.00156 0.00378 0.00209 -1.23068 D27 0.87300 0.00006 -0.00167 0.00410 0.00236 0.87536 D28 0.76571 0.00002 0.00114 0.00482 0.00598 0.77169 D29 2.81939 -0.00001 0.00189 0.00399 0.00587 2.82526 D30 -1.35803 0.00003 0.00178 0.00432 0.00614 -1.35189 D31 -0.00552 0.00001 -0.00046 -0.00035 -0.00088 -0.00640 D32 2.97589 -0.00010 0.00055 -0.00193 -0.00085 2.97504 D33 1.94003 -0.00001 0.00028 -0.00214 -0.00219 1.93784 D34 -1.36175 -0.00011 0.00128 -0.00372 -0.00216 -1.36391 D35 -2.14068 0.00001 -0.00053 -0.00071 -0.00173 -2.14241 D36 0.84073 -0.00009 0.00048 -0.00229 -0.00170 0.83904 D37 -0.17831 0.00002 -0.00820 -0.01135 -0.01974 -0.19805 D38 -2.29445 -0.00014 -0.00637 -0.01321 -0.01933 -2.31378 D39 1.95915 -0.00003 -0.00490 -0.01471 -0.01979 1.93935 D40 2.05466 0.00005 -0.00708 -0.01086 -0.01815 2.03651 D41 -0.06148 -0.00011 -0.00525 -0.01272 -0.01775 -0.07923 D42 -2.09106 0.00000 -0.00377 -0.01422 -0.01821 -2.10928 D43 0.00567 -0.00001 0.00043 0.00036 0.00090 0.00657 D44 2.91433 0.00007 -0.00077 0.00207 0.00130 2.91563 D45 -2.92133 -0.00006 -0.00214 0.00165 0.00002 -2.92131 D46 -0.01266 0.00003 -0.00334 0.00336 0.00042 -0.01225 D47 1.67485 0.00011 0.00895 0.01322 0.02208 1.69693 D48 -2.55787 0.00010 0.00615 0.01326 0.01939 -2.53848 D49 -0.43770 0.00013 0.00449 0.01258 0.01688 -0.42082 D50 -1.72362 0.00007 0.01172 0.01127 0.02283 -1.70080 D51 0.32685 0.00007 0.00891 0.01131 0.02014 0.34699 D52 2.44701 0.00010 0.00726 0.01063 0.01763 2.46464 D53 0.79571 0.00005 -0.00431 -0.00048 -0.00475 0.79096 D54 2.91861 -0.00001 -0.00510 -0.00167 -0.00679 2.91182 D55 -1.30281 0.00005 -0.00467 -0.00180 -0.00650 -1.30930 D56 -2.06922 -0.00005 -0.00301 -0.00258 -0.00542 -2.07465 D57 0.05368 -0.00011 -0.00381 -0.00377 -0.00746 0.04621 D58 2.11545 -0.00005 -0.00337 -0.00390 -0.00717 2.10828 D59 -2.66308 -0.00001 -0.00103 -0.00905 -0.01006 -2.67314 D60 1.58856 -0.00012 -0.00197 -0.00922 -0.01115 1.57740 D61 -0.53018 -0.00003 -0.00230 -0.00913 -0.01144 -0.54162 D62 1.49899 -0.00003 -0.00401 -0.01130 -0.01533 1.48366 D63 -0.53256 -0.00014 -0.00495 -0.01147 -0.01642 -0.54898 D64 -2.65130 -0.00005 -0.00528 -0.01138 -0.01671 -2.66800 D65 -0.53997 -0.00009 -0.00243 -0.01099 -0.01346 -0.55343 D66 -2.57152 -0.00020 -0.00336 -0.01116 -0.01455 -2.58607 D67 1.59293 -0.00011 -0.00370 -0.01107 -0.01484 1.57809 D68 -2.98603 -0.00013 -0.00511 -0.00767 -0.01278 -2.99882 D69 -0.95953 -0.00017 -0.00707 -0.00761 -0.01467 -0.97420 D70 1.15606 -0.00021 -0.00592 -0.00461 -0.01050 1.14556 D71 -0.85443 -0.00006 -0.00656 -0.00802 -0.01460 -0.86903 D72 1.17207 -0.00010 -0.00853 -0.00796 -0.01648 1.15559 D73 -2.99553 -0.00014 -0.00738 -0.00496 -0.01231 -3.00784 D74 1.18048 -0.00013 -0.00618 -0.00906 -0.01526 1.16522 D75 -3.07621 -0.00017 -0.00815 -0.00899 -0.01714 -3.09335 D76 -0.96062 -0.00021 -0.00700 -0.00599 -0.01297 -0.97359 D77 -0.72661 0.00010 0.01025 0.01522 0.02552 -0.70109 D78 1.39135 -0.00008 0.00702 0.01640 0.02311 1.41446 D79 -2.87577 0.00010 0.00605 0.01827 0.02428 -2.85149 D80 -2.87128 0.00022 0.00880 0.02005 0.02900 -2.84228 D81 -0.75331 0.00003 0.00557 0.02123 0.02659 -0.72672 D82 1.26275 0.00021 0.00460 0.02310 0.02775 1.29051 D83 1.38812 0.00008 0.01066 0.01814 0.02893 1.41705 D84 -2.77709 -0.00010 0.00742 0.01933 0.02652 -2.75058 D85 -0.76103 0.00007 0.00646 0.02119 0.02768 -0.73335 D86 1.10939 -0.00004 -0.00171 0.00033 -0.00140 1.10799 D87 3.13432 -0.00001 -0.00154 0.00011 -0.00145 3.13287 D88 -1.01933 -0.00008 -0.00097 -0.00037 -0.00139 -1.02071 D89 -1.02064 0.00003 -0.00143 0.00001 -0.00143 -1.02207 D90 1.00429 0.00006 -0.00126 -0.00021 -0.00148 1.00281 D91 3.13382 -0.00001 -0.00069 -0.00069 -0.00141 3.13241 D92 -3.06107 -0.00004 -0.00199 0.00007 -0.00189 -3.06296 D93 -1.03614 -0.00002 -0.00182 -0.00015 -0.00195 -1.03809 D94 1.09340 -0.00008 -0.00125 -0.00063 -0.00188 1.09151 D95 -1.10314 0.00002 0.00455 -0.00568 -0.00111 -1.10425 D96 -3.13376 -0.00001 0.00410 -0.00533 -0.00120 -3.13496 D97 1.01294 0.00002 0.00322 -0.00445 -0.00121 1.01172 D98 3.05180 0.00002 0.00549 -0.00608 -0.00059 3.05121 D99 1.02117 -0.00001 0.00504 -0.00573 -0.00068 1.02049 D100 -1.11532 0.00002 0.00416 -0.00485 -0.00069 -1.11601 D101 1.02731 -0.00004 0.00497 -0.00625 -0.00128 1.02603 D102 -1.00332 -0.00006 0.00452 -0.00590 -0.00137 -1.00469 D103 -3.13981 -0.00004 0.00363 -0.00502 -0.00138 -3.14119 D104 -0.82897 0.00001 -0.00131 0.00460 0.00333 -0.82563 D105 -2.96941 0.00006 -0.00102 0.00583 0.00484 -2.96457 D106 1.27113 0.00003 -0.00159 0.00642 0.00488 1.27601 D107 1.29082 -0.00002 -0.00253 0.00575 0.00325 1.29407 D108 -0.84962 0.00002 -0.00224 0.00698 0.00475 -0.84487 D109 -2.89227 0.00000 -0.00280 0.00758 0.00480 -2.88748 D110 -2.96735 0.00003 -0.00233 0.00542 0.00310 -2.96426 D111 1.17539 0.00008 -0.00205 0.00665 0.00460 1.17999 D112 -0.86726 0.00005 -0.00261 0.00724 0.00464 -0.86261 Item Value Threshold Converged? Maximum Force 0.001546 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.084072 0.001800 NO RMS Displacement 0.013670 0.001200 NO Predicted change in Energy=-4.577003D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721654 -0.814320 -0.915416 2 6 0 0.849546 -0.661841 -0.970326 3 6 0 0.591066 0.838105 -0.736909 4 6 0 -0.745412 0.709197 -0.698763 5 1 0 -1.137658 -1.141250 -1.883948 6 1 0 1.241316 -0.894359 -1.975686 7 6 0 1.658260 1.808571 -0.440454 8 1 0 1.976672 2.342804 -1.357736 9 1 0 1.293268 2.590334 0.255484 10 6 0 2.854652 1.049198 0.179270 11 1 0 3.431057 1.730913 0.829190 12 1 0 3.541833 0.726433 -0.625113 13 6 0 2.398091 -0.180206 0.986003 14 1 0 3.256906 -0.610326 1.531692 15 1 0 1.671630 0.143699 1.757821 16 6 0 1.749481 -1.266744 0.103598 17 1 0 2.543672 -1.869202 -0.380082 18 1 0 1.182347 -1.970220 0.741081 19 6 0 -1.413023 -1.518159 0.244332 20 1 0 -1.533908 -2.595716 0.036575 21 1 0 -0.797908 -1.444385 1.162422 22 6 0 -2.788048 -0.860403 0.481986 23 1 0 -3.425385 -1.009389 -0.410652 24 1 0 -3.301855 -1.370885 1.317028 25 6 0 -2.680283 0.644577 0.790174 26 1 0 -2.120733 0.784544 1.735670 27 1 0 -3.688048 1.063984 0.958253 28 6 0 -1.971217 1.437357 -0.332948 29 1 0 -1.754055 2.468494 0.004691 30 1 0 -2.639213 1.531434 -1.213852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579536 0.000000 3 C 2.117925 1.539849 0.000000 4 C 1.539028 2.120703 1.343222 0.000000 5 H 1.103629 2.239089 2.867409 2.232190 0.000000 6 H 2.232449 1.103765 2.226842 2.854647 2.393510 7 C 3.573393 2.652870 1.472614 2.655746 4.313036 8 H 4.176607 3.232397 2.137627 3.242323 4.702615 9 H 4.125844 3.503732 2.132660 2.933510 4.940778 10 C 4.178636 2.875704 2.451075 3.721157 4.999347 11 H 5.173671 3.953192 3.363825 4.563051 6.040165 12 H 4.542633 3.048751 2.954995 4.287913 5.193317 13 C 3.708140 2.541099 2.696428 3.675743 4.654218 14 H 4.675349 3.472482 3.788299 4.768084 5.591125 15 H 3.713731 2.960997 2.805975 3.492375 4.775529 16 C 2.711011 1.526140 2.545342 3.282166 3.507372 17 H 3.472998 2.162446 3.357009 4.191393 4.042737 18 H 2.775843 2.179799 3.228120 3.601205 3.600054 19 C 1.522628 2.707009 3.245179 2.509232 2.178867 20 H 2.177020 3.230260 4.111559 3.476334 2.441494 21 H 2.172604 2.806260 3.278181 2.846872 3.080210 22 C 2.494963 3.921827 3.973543 2.833756 2.898328 23 H 2.757354 4.325397 4.433008 3.196686 2.724277 24 H 3.457023 4.792585 4.924747 3.863360 3.870753 25 C 2.978866 4.155211 3.615406 2.442301 3.566483 26 H 3.397359 4.270481 3.670201 2.797079 4.216249 27 H 3.979718 5.223759 4.608190 3.395686 4.409723 28 C 2.640213 3.573456 2.662251 1.471950 3.122441 29 H 3.562207 4.186692 2.950886 2.146470 4.120334 30 H 3.044447 4.128099 3.338095 2.127879 3.137983 6 7 8 9 10 6 H 0.000000 7 C 3.136337 0.000000 8 H 3.376660 1.108240 0.000000 9 H 4.138104 1.108468 1.769404 0.000000 10 C 3.320256 1.546629 2.192408 2.195183 0.000000 11 H 4.422029 2.181934 2.696718 2.374423 1.104252 12 H 3.121440 2.180131 2.366247 3.050513 1.106087 13 C 3.258794 2.556827 3.469335 3.070861 1.539708 14 H 4.055241 3.506579 4.325364 3.965956 2.178273 15 H 3.898949 2.757606 3.825678 2.895893 2.170551 16 C 2.172631 3.124400 3.900763 3.886933 2.567239 17 H 2.278685 3.783334 4.360997 4.674925 2.987749 18 H 2.922631 3.987704 4.861909 4.587675 3.497016 19 C 3.516123 4.579175 5.381792 4.919740 4.980824 20 H 3.826967 5.460333 6.217496 5.910665 5.706594 21 H 3.782682 4.379920 5.328442 4.634060 4.530534 22 C 4.719860 5.267254 6.028902 5.349395 5.964752 23 H 4.923481 5.812507 6.427782 5.972221 6.635108 24 H 5.631114 6.148205 6.986322 6.159000 6.712218 25 C 5.039568 4.657497 5.402288 4.456564 5.583227 26 H 5.281691 4.479390 5.365265 4.136089 5.219855 27 H 6.061496 5.576182 6.252059 5.257103 6.588927 28 C 4.296028 3.649994 4.178020 3.511761 4.868475 29 H 4.919646 3.503932 3.973704 3.060052 4.825459 30 H 4.639328 4.375296 4.688861 4.329506 5.688224 11 12 13 14 15 11 H 0.000000 12 H 1.770946 0.000000 13 C 2.178069 2.173898 0.000000 14 H 2.450559 2.553413 1.104691 0.000000 15 H 2.545032 3.084739 1.108316 1.769968 0.000000 16 C 3.512852 2.777823 1.542691 2.177767 2.175284 17 H 3.900080 2.791718 2.177174 2.397572 3.063145 18 H 4.331610 3.834788 2.177652 2.603493 2.396208 19 C 5.862050 5.508605 4.106675 4.928457 3.816739 20 H 6.633161 6.102266 4.711339 5.397133 4.554399 21 H 5.298840 5.171179 3.441465 4.156144 2.995851 22 C 6.746312 6.618996 5.254782 6.140512 4.746019 23 H 7.487139 7.183398 6.045747 6.970292 5.657866 24 H 7.429081 7.416652 5.832382 6.606200 5.217644 25 C 6.207263 6.381572 5.148640 6.113496 4.486241 26 H 5.704357 6.135254 4.681081 5.559341 3.846192 27 H 7.151441 7.408926 6.212075 7.166906 5.496579 28 C 5.533651 5.566372 4.842210 5.916347 4.394906 29 H 5.301811 5.610513 5.021843 6.076232 4.495937 30 H 6.407962 6.260988 5.757040 6.847581 5.416642 16 17 18 19 20 16 C 0.000000 17 H 1.107991 0.000000 18 H 1.105849 1.766470 0.000000 19 C 3.175601 4.021015 2.680870 0.000000 20 H 3.542781 4.162701 2.874998 1.104041 0.000000 21 H 2.764390 3.704854 2.091756 1.107564 1.770534 22 C 4.571373 5.494368 4.130721 1.542665 2.186909 23 H 5.206719 6.030743 4.845707 2.176569 2.508811 24 H 5.196080 6.107266 4.560591 2.177166 2.503080 25 C 4.873124 5.914245 4.664706 2.565408 3.518748 26 H 4.674398 5.768488 4.414553 2.833264 3.828505 27 H 5.977411 7.016343 5.742326 3.514667 4.345482 28 C 4.620208 5.596408 4.765510 3.062663 4.073508 29 H 5.122162 6.118343 5.372793 4.008382 5.069093 30 H 5.368995 6.254742 5.539645 3.595811 4.451812 21 22 23 24 25 21 H 0.000000 22 C 2.182816 0.000000 23 H 3.093124 1.106887 0.000000 24 H 2.509792 1.105389 1.769411 0.000000 25 C 2.836488 1.539986 2.175492 2.173939 0.000000 26 H 2.654545 2.173220 3.086586 2.493228 1.107542 27 H 3.832299 2.177176 2.498353 2.491275 1.104420 28 C 3.452133 2.571193 2.847316 3.518415 1.546829 29 H 4.191083 3.518310 3.880918 4.342665 2.191245 30 H 4.229962 2.935797 2.778305 3.907416 2.191877 26 27 28 29 30 26 H 0.000000 27 H 1.771705 0.000000 28 C 2.174328 2.180394 0.000000 29 H 2.442628 2.573375 1.106527 0.000000 30 H 3.086478 2.456950 1.109531 1.773818 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 -0.778246 -0.702669 -0.967610 2 6 0 0.800999 -0.729478 -0.981805 3 6 0 0.709372 0.752217 -0.572760 4 6 0 -0.633620 0.776814 -0.569088 5 1 0 -1.201773 -0.861932 -1.974217 6 1 0 1.191455 -0.885710 -2.002311 7 6 0 1.871886 1.549390 -0.146533 8 1 0 2.274738 2.147403 -0.988131 9 1 0 1.579461 2.280671 0.633479 10 6 0 2.955843 0.587480 0.393675 11 1 0 3.588108 1.115505 1.129069 12 1 0 3.623736 0.283968 -0.434110 13 6 0 2.339371 -0.666815 1.039747 14 1 0 3.127819 -1.255842 1.541483 15 1 0 1.633509 -0.353738 1.834798 16 6 0 1.595576 -1.558106 0.023743 17 1 0 2.328811 -2.187838 -0.517964 18 1 0 0.934168 -2.260859 0.563726 19 6 0 -1.577615 -1.452995 0.088997 20 1 0 -1.815119 -2.476868 -0.248910 21 1 0 -0.983912 -1.560677 1.017770 22 6 0 -2.874467 -0.671759 0.385069 23 1 0 -3.499549 -0.638654 -0.527824 24 1 0 -3.466349 -1.213789 1.145176 25 6 0 -2.603902 0.763251 0.874048 26 1 0 -2.058572 0.724097 1.837235 27 1 0 -3.561373 1.274751 1.077427 28 6 0 -1.777807 1.594882 -0.135227 29 1 0 -1.453623 2.546374 0.327343 30 1 0 -2.405861 1.869865 -1.007577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7321812 0.7125447 0.6045510 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 419.9104522285 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000295 -0.000747 -0.000404 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) = 0.844739436133E-02 A.U. after 12 cycles NFock= 11 Conv=0.25D-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 0.000013378 0.000708271 -0.001322242 2 6 -0.000070250 0.000609756 0.000443113 3 6 0.000552382 -0.000513076 -0.000275716 4 6 0.000081590 -0.000732938 0.000653304 5 1 -0.000014737 -0.000226128 0.000558542 6 1 -0.000046539 0.000178380 0.000015212 7 6 -0.000466155 0.000092887 0.000100755 8 1 0.000063687 0.000020558 -0.000009676 9 1 -0.000097814 -0.000166183 0.000056057 10 6 -0.000226872 -0.000084435 -0.000003799 11 1 0.000086335 -0.000013462 -0.000045161 12 1 0.000061549 -0.000053440 0.000009984 13 6 -0.000298646 0.000272897 0.000065332 14 1 0.000136899 -0.000052114 -0.000211076 15 1 0.000061543 -0.000073773 -0.000151938 16 6 0.000664167 -0.000331014 -0.000292037 17 1 -0.000642616 0.000204414 0.000392553 18 1 -0.000079037 0.000042807 0.000013513 19 6 -0.000255019 0.000011099 0.000261203 20 1 0.000047080 0.000058174 0.000010637 21 1 -0.000042444 0.000009001 0.000024017 22 6 0.000267345 -0.000011868 -0.000134060 23 1 0.000002121 0.000031990 0.000027103 24 1 0.000023671 0.000015456 0.000074206 25 6 0.000313797 -0.000047695 -0.000017432 26 1 -0.000102911 -0.000021171 -0.000085059 27 1 -0.000138247 0.000005373 -0.000027899 28 6 0.000043797 -0.000015113 -0.000182971 29 1 0.000028095 0.000028789 -0.000053579 30 1 0.000033849 0.000052559 0.000107113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001322242 RMS 0.000281763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000743130 RMS 0.000117593 Search for a local minimum. Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -5.38D-05 DEPred=-4.58D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 5.0454D+00 4.1226D-01 Trust test= 1.18D+00 RLast= 1.37D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00121 0.00372 0.00564 0.00602 0.00853 Eigenvalues --- 0.01335 0.01531 0.01972 0.02290 0.02533 Eigenvalues --- 0.02758 0.02848 0.03392 0.03461 0.03717 Eigenvalues --- 0.04012 0.04111 0.04373 0.04693 0.04830 Eigenvalues --- 0.05013 0.05386 0.05415 0.05525 0.05723 Eigenvalues --- 0.05881 0.06099 0.06220 0.06524 0.06608 Eigenvalues --- 0.07146 0.07752 0.08196 0.08286 0.08339 Eigenvalues --- 0.08357 0.08637 0.08920 0.08965 0.09023 Eigenvalues --- 0.09139 0.10153 0.10320 0.11794 0.12182 Eigenvalues --- 0.12277 0.14892 0.15825 0.16999 0.17999 Eigenvalues --- 0.19849 0.20617 0.22162 0.23848 0.25232 Eigenvalues --- 0.25664 0.27006 0.28150 0.28300 0.28678 Eigenvalues --- 0.29910 0.31377 0.31526 0.31759 0.32080 Eigenvalues --- 0.32140 0.32220 0.32400 0.32502 0.32572 Eigenvalues --- 0.32650 0.32883 0.33129 0.33314 0.34072 Eigenvalues --- 0.34439 0.34524 0.34740 0.35207 0.36064 Eigenvalues --- 0.37938 0.38785 0.43175 0.52979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.10691575D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45256 -0.39547 -0.11854 0.06141 0.00004 Iteration 1 RMS(Cart)= 0.01279431 RMS(Int)= 0.00009929 Iteration 2 RMS(Cart)= 0.00012308 RMS(Int)= 0.00002949 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98489 -0.00010 -0.00022 0.00056 0.00035 2.98524 R2 2.90834 -0.00056 -0.00009 -0.00112 -0.00119 2.90715 R3 2.08556 -0.00042 0.00077 -0.00086 -0.00009 2.08547 R4 2.87735 0.00017 -0.00232 0.00266 0.00034 2.87769 R5 2.90989 -0.00063 -0.00039 -0.00194 -0.00235 2.90755 R6 2.08581 -0.00007 0.00006 -0.00016 -0.00011 2.08570 R7 2.88399 -0.00017 -0.00061 -0.00006 -0.00072 2.88327 R8 2.53832 -0.00017 0.00018 -0.00033 -0.00015 2.53817 R9 2.78284 -0.00042 -0.00026 -0.00101 -0.00128 2.78156 R10 2.78158 -0.00017 -0.00037 -0.00013 -0.00049 2.78109 R11 2.09427 0.00004 -0.00037 0.00002 -0.00035 2.09392 R12 2.09470 -0.00005 0.00132 0.00004 0.00136 2.09606 R13 2.92270 -0.00008 -0.00060 -0.00029 -0.00088 2.92183 R14 2.08673 0.00001 0.00032 0.00012 0.00043 2.08717 R15 2.09020 0.00005 0.00011 0.00005 0.00016 2.09036 R16 2.90963 -0.00019 0.00019 0.00005 0.00028 2.90991 R17 2.08756 0.00002 0.00036 0.00024 0.00060 2.08817 R18 2.09441 -0.00017 -0.00011 -0.00054 -0.00065 2.09376 R19 2.91526 -0.00018 0.00093 -0.00043 0.00048 2.91575 R20 2.09380 -0.00074 0.00034 -0.00157 -0.00123 2.09257 R21 2.08975 0.00002 -0.00021 0.00007 -0.00014 2.08961 R22 2.08633 -0.00006 -0.00015 0.00005 -0.00010 2.08623 R23 2.09299 0.00000 0.00021 0.00021 0.00043 2.09342 R24 2.91521 -0.00028 -0.00052 0.00000 -0.00051 2.91470 R25 2.09171 -0.00003 0.00001 0.00004 0.00006 2.09177 R26 2.08888 0.00004 -0.00033 0.00022 -0.00011 2.08877 R27 2.91015 -0.00011 -0.00054 0.00022 -0.00032 2.90983 R28 2.09295 -0.00013 0.00009 -0.00026 -0.00016 2.09279 R29 2.08705 0.00012 -0.00005 0.00042 0.00037 2.08743 R30 2.92308 -0.00014 -0.00037 0.00016 -0.00021 2.92288 R31 2.09103 0.00002 0.00008 0.00021 0.00030 2.09133 R32 2.09671 -0.00010 -0.00010 -0.00027 -0.00036 2.09635 A1 1.49541 -0.00010 0.00007 -0.00055 -0.00048 1.49493 A2 1.95308 0.00013 -0.00034 0.00139 0.00105 1.95413 A3 2.12089 -0.00006 0.00069 -0.00063 0.00008 2.12098 A4 1.99431 0.00014 -0.00167 0.00300 0.00135 1.99566 A5 1.92129 -0.00005 0.00056 -0.00183 -0.00127 1.92002 A6 1.93944 -0.00006 0.00036 -0.00094 -0.00060 1.93884 A7 1.49250 0.00004 0.00004 0.00017 0.00021 1.49271 A8 1.94378 -0.00004 -0.00017 -0.00042 -0.00058 1.94320 A9 1.98543 -0.00004 0.00125 -0.00135 -0.00008 1.98535 A10 1.95887 0.00005 0.00013 0.00080 0.00086 1.95973 A11 1.92640 0.00003 0.00112 0.00021 0.00134 1.92774 A12 1.64872 -0.00003 0.00006 0.00010 0.00018 1.64890 A13 2.15412 0.00032 0.00098 0.00131 0.00222 2.15633 A14 2.46320 -0.00031 -0.00136 -0.00158 -0.00289 2.46031 A15 1.64651 0.00008 -0.00021 0.00030 0.00008 1.64660 A16 2.13832 0.00012 -0.00055 0.00068 0.00013 2.13845 A17 2.47864 -0.00019 0.00061 -0.00021 0.00039 2.47902 A18 1.93828 0.00007 0.00153 0.00072 0.00229 1.94057 A19 1.93108 -0.00002 -0.00160 -0.00094 -0.00250 1.92859 A20 1.89408 -0.00014 0.00057 -0.00067 -0.00024 1.89384 A21 1.84864 0.00003 -0.00089 0.00066 -0.00025 1.84839 A22 1.92419 -0.00004 0.00123 -0.00016 0.00111 1.92530 A23 1.92774 0.00010 -0.00085 0.00042 -0.00041 1.92734 A24 1.91400 0.00007 -0.00092 0.00015 -0.00073 1.91326 A25 1.90971 0.00005 0.00102 0.00036 0.00138 1.91109 A26 1.95261 -0.00010 0.00057 0.00038 0.00090 1.95351 A27 1.85863 -0.00005 0.00030 -0.00043 -0.00014 1.85849 A28 1.91701 0.00000 -0.00024 -0.00038 -0.00060 1.91641 A29 1.90949 0.00004 -0.00074 -0.00012 -0.00085 1.90864 A30 1.91684 -0.00006 -0.00164 -0.00060 -0.00221 1.91463 A31 1.90274 -0.00006 -0.00011 0.00001 -0.00006 1.90269 A32 1.96855 0.00018 0.00183 0.00162 0.00331 1.97185 A33 1.85393 0.00011 0.00021 0.00099 0.00118 1.85511 A34 1.91259 -0.00010 -0.00086 -0.00219 -0.00298 1.90962 A35 1.90559 -0.00007 0.00049 0.00016 0.00067 1.90626 A36 1.95117 -0.00020 0.00164 0.00039 0.00189 1.95306 A37 1.90817 0.00002 -0.00172 0.00108 -0.00057 1.90760 A38 1.93411 0.00007 -0.00004 -0.00089 -0.00093 1.93319 A39 1.90847 0.00015 -0.00073 0.00057 -0.00010 1.90837 A40 1.91127 0.00002 -0.00050 -0.00042 -0.00086 1.91041 A41 1.84768 -0.00005 0.00130 -0.00077 0.00048 1.84815 A42 1.93644 -0.00001 0.00033 0.00042 0.00075 1.93718 A43 1.92667 0.00005 -0.00023 0.00054 0.00031 1.92698 A44 1.90177 -0.00005 -0.00057 -0.00009 -0.00066 1.90111 A45 1.85647 -0.00001 -0.00017 -0.00041 -0.00058 1.85590 A46 1.92575 0.00007 0.00022 0.00025 0.00047 1.92621 A47 1.91657 -0.00004 0.00045 -0.00073 -0.00027 1.91629 A48 1.90879 0.00004 -0.00029 0.00031 0.00002 1.90881 A49 1.91111 0.00000 -0.00001 -0.00012 -0.00013 1.91098 A50 1.96616 -0.00003 -0.00007 0.00044 0.00037 1.96653 A51 1.85397 0.00001 0.00005 0.00006 0.00011 1.85409 A52 1.91051 0.00000 0.00018 -0.00024 -0.00005 1.91046 A53 1.90992 -0.00001 0.00015 -0.00048 -0.00033 1.90959 A54 1.90678 -0.00004 -0.00020 0.00003 -0.00017 1.90661 A55 1.91529 -0.00001 -0.00010 -0.00061 -0.00071 1.91459 A56 1.96887 0.00002 0.00074 0.00054 0.00128 1.97015 A57 1.85781 0.00001 0.00003 -0.00007 -0.00004 1.85777 A58 1.90021 0.00003 -0.00022 0.00028 0.00006 1.90027 A59 1.91150 -0.00001 -0.00030 -0.00019 -0.00049 1.91101 A60 1.88457 -0.00007 0.00055 0.00026 0.00081 1.88538 A61 1.95345 0.00002 -0.00052 -0.00023 -0.00075 1.95270 A62 1.92411 0.00002 0.00033 0.00006 0.00039 1.92449 A63 1.92411 0.00005 -0.00101 0.00048 -0.00053 1.92358 A64 1.92191 0.00001 0.00052 -0.00014 0.00038 1.92228 A65 1.85605 -0.00004 0.00014 -0.00044 -0.00030 1.85575 A66 3.45138 0.00009 0.00017 0.00097 0.00107 3.45244 A67 2.13601 -0.00002 -0.00262 0.00065 -0.00196 2.13405 D1 0.00559 -0.00004 0.00157 -0.00127 0.00032 0.00591 D2 -1.98025 -0.00002 0.00023 0.00015 0.00037 -1.97987 D3 2.00305 0.00008 -0.00023 0.00189 0.00169 2.00474 D4 0.01721 0.00011 -0.00157 0.00331 0.00175 0.01896 D5 -1.93092 0.00009 0.00074 0.00134 0.00212 -1.92880 D6 2.36643 0.00011 -0.00060 0.00276 0.00217 2.36860 D7 -0.00640 0.00005 -0.00180 0.00146 -0.00037 -0.00677 D8 -2.97900 0.00002 -0.00122 -0.00171 -0.00294 -2.98195 D9 -1.96301 -0.00006 -0.00130 -0.00013 -0.00144 -1.96445 D10 1.34757 -0.00009 -0.00072 -0.00329 -0.00402 1.34356 D11 2.12368 -0.00005 -0.00094 0.00031 -0.00064 2.12304 D12 -0.84892 -0.00008 -0.00036 -0.00285 -0.00322 -0.85213 D13 0.29616 -0.00009 -0.00509 -0.01021 -0.01537 0.28079 D14 -2.29848 -0.00011 -0.00659 -0.01407 -0.02060 -2.31909 D15 2.17662 -0.00006 -0.00660 -0.01161 -0.01825 2.15837 D16 2.55097 0.00009 -0.00602 -0.00654 -0.01263 2.53834 D17 -0.04368 0.00008 -0.00752 -0.01039 -0.01786 -0.06154 D18 -1.85176 0.00013 -0.00754 -0.00794 -0.01551 -1.86727 D19 -1.63542 -0.00002 -0.00570 -0.00823 -0.01401 -1.64943 D20 2.05312 -0.00004 -0.00719 -0.01209 -0.01924 2.03388 D21 0.24504 0.00001 -0.00721 -0.00964 -0.01689 0.22815 D22 -1.58295 -0.00008 0.00290 0.00038 0.00327 -1.57968 D23 0.47061 -0.00007 0.00274 0.00048 0.00321 0.47383 D24 2.57665 -0.00013 0.00279 -0.00014 0.00265 2.57930 D25 2.99894 0.00010 0.00210 0.00257 0.00468 3.00362 D26 -1.23068 0.00011 0.00195 0.00267 0.00463 -1.22606 D27 0.87536 0.00005 0.00200 0.00205 0.00406 0.87942 D28 0.77169 0.00000 0.00358 0.00076 0.00434 0.77603 D29 2.82526 0.00001 0.00343 0.00086 0.00428 2.82954 D30 -1.35189 -0.00005 0.00348 0.00024 0.00372 -1.34817 D31 -0.00640 0.00005 -0.00180 0.00145 -0.00037 -0.00677 D32 2.97504 -0.00003 -0.00343 0.00042 -0.00305 2.97200 D33 1.93784 0.00003 -0.00186 0.00095 -0.00091 1.93692 D34 -1.36391 -0.00006 -0.00349 -0.00009 -0.00359 -1.36750 D35 -2.14241 0.00008 0.00082 0.00080 0.00159 -2.14082 D36 0.83904 -0.00001 -0.00081 -0.00023 -0.00109 0.83795 D37 -0.19805 0.00000 -0.00973 -0.01075 -0.02047 -0.21852 D38 -2.31378 -0.00008 -0.00873 -0.01246 -0.02120 -2.33498 D39 1.93935 -0.00006 -0.00926 -0.01166 -0.02090 1.91845 D40 2.03651 0.00001 -0.00706 -0.01175 -0.01880 2.01770 D41 -0.07923 -0.00007 -0.00605 -0.01346 -0.01953 -0.09876 D42 -2.10928 -0.00005 -0.00658 -0.01265 -0.01924 -2.12851 D43 0.00657 -0.00005 0.00185 -0.00149 0.00038 0.00695 D44 2.91563 0.00006 0.00079 0.00307 0.00386 2.91950 D45 -2.92131 -0.00007 0.00353 -0.00071 0.00287 -2.91844 D46 -0.01225 0.00005 0.00247 0.00385 0.00635 -0.00590 D47 1.69693 0.00001 0.01181 0.01045 0.02225 1.71918 D48 -2.53848 0.00008 0.01065 0.01113 0.02180 -2.51668 D49 -0.42082 0.00010 0.00897 0.01063 0.01959 -0.40123 D50 -1.70080 -0.00003 0.00960 0.00929 0.01887 -1.68193 D51 0.34699 0.00004 0.00845 0.00996 0.01841 0.36540 D52 2.46464 0.00007 0.00676 0.00947 0.01621 2.48085 D53 0.79096 0.00006 -0.00230 0.00102 -0.00129 0.78967 D54 2.91182 0.00010 -0.00352 0.00166 -0.00188 2.90994 D55 -1.30930 0.00007 -0.00346 0.00100 -0.00247 -1.31178 D56 -2.07465 -0.00006 -0.00113 -0.00432 -0.00543 -2.08008 D57 0.04621 -0.00002 -0.00236 -0.00368 -0.00602 0.04020 D58 2.10828 -0.00005 -0.00229 -0.00434 -0.00662 2.10166 D59 -2.67314 -0.00003 -0.00608 -0.00902 -0.01509 -2.68823 D60 1.57740 -0.00004 -0.00650 -0.00879 -0.01529 1.56211 D61 -0.54162 -0.00005 -0.00664 -0.00914 -0.01576 -0.55738 D62 1.48366 0.00000 -0.00908 -0.00938 -0.01846 1.46521 D63 -0.54898 -0.00001 -0.00950 -0.00916 -0.01866 -0.56764 D64 -2.66800 -0.00002 -0.00965 -0.00950 -0.01913 -2.68713 D65 -0.55343 -0.00008 -0.00822 -0.01035 -0.01858 -0.57201 D66 -2.58607 -0.00009 -0.00864 -0.01012 -0.01878 -2.60486 D67 1.57809 -0.00010 -0.00879 -0.01047 -0.01925 1.55884 D68 -2.99882 -0.00005 -0.00498 -0.00376 -0.00878 -3.00760 D69 -0.97420 0.00001 -0.00571 -0.00291 -0.00863 -0.98283 D70 1.14556 0.00000 -0.00396 -0.00162 -0.00563 1.13993 D71 -0.86903 -0.00003 -0.00594 -0.00357 -0.00953 -0.87855 D72 1.15559 0.00003 -0.00667 -0.00272 -0.00938 1.14621 D73 -3.00784 0.00002 -0.00491 -0.00144 -0.00638 -3.01421 D74 1.16522 -0.00007 -0.00615 -0.00438 -0.01054 1.15468 D75 -3.09335 0.00000 -0.00687 -0.00353 -0.01039 -3.10374 D76 -0.97359 -0.00002 -0.00512 -0.00225 -0.00739 -0.98097 D77 -0.70109 0.00004 0.01220 0.01232 0.02449 -0.67661 D78 1.41446 0.00004 0.01061 0.01432 0.02494 1.43941 D79 -2.85149 0.00008 0.01149 0.01349 0.02498 -2.82651 D80 -2.84228 0.00006 0.01367 0.01357 0.02721 -2.81507 D81 -0.72672 0.00007 0.01208 0.01557 0.02767 -0.69906 D82 1.29051 0.00010 0.01296 0.01474 0.02771 1.31821 D83 1.41705 0.00003 0.01361 0.01352 0.02709 1.44414 D84 -2.75058 0.00003 0.01203 0.01552 0.02754 -2.72303 D85 -0.73335 0.00006 0.01291 0.01468 0.02758 -0.70576 D86 1.10799 -0.00001 -0.00085 0.00016 -0.00069 1.10730 D87 3.13287 0.00003 -0.00096 0.00034 -0.00062 3.13225 D88 -1.02071 -0.00001 -0.00083 -0.00006 -0.00089 -1.02160 D89 -1.02207 -0.00001 -0.00102 -0.00047 -0.00149 -1.02355 D90 1.00281 0.00003 -0.00113 -0.00028 -0.00141 1.00140 D91 3.13241 -0.00001 -0.00100 -0.00068 -0.00168 3.13073 D92 -3.06296 -0.00001 -0.00121 0.00032 -0.00089 -3.06386 D93 -1.03809 0.00003 -0.00132 0.00050 -0.00082 -1.03890 D94 1.09151 -0.00001 -0.00119 0.00011 -0.00109 1.09043 D95 -1.10425 0.00001 -0.00144 -0.00329 -0.00473 -1.10897 D96 -3.13496 0.00003 -0.00130 -0.00287 -0.00418 -3.13914 D97 1.01172 0.00003 -0.00136 -0.00256 -0.00392 1.00780 D98 3.05121 -0.00002 -0.00115 -0.00382 -0.00496 3.04625 D99 1.02049 0.00000 -0.00101 -0.00340 -0.00441 1.01608 D100 -1.11601 0.00000 -0.00107 -0.00308 -0.00415 -1.12016 D101 1.02603 -0.00003 -0.00139 -0.00348 -0.00488 1.02115 D102 -1.00469 -0.00001 -0.00126 -0.00307 -0.00433 -1.00902 D103 -3.14119 0.00000 -0.00132 -0.00275 -0.00407 3.13792 D104 -0.82563 0.00005 0.00244 0.00242 0.00486 -0.82077 D105 -2.96457 0.00003 0.00336 0.00223 0.00559 -2.95898 D106 1.27601 0.00004 0.00349 0.00257 0.00606 1.28206 D107 1.29407 0.00003 0.00252 0.00301 0.00553 1.29960 D108 -0.84487 0.00001 0.00344 0.00282 0.00626 -0.83861 D109 -2.88748 0.00002 0.00356 0.00316 0.00672 -2.88075 D110 -2.96426 0.00005 0.00227 0.00297 0.00524 -2.95901 D111 1.17999 0.00004 0.00319 0.00278 0.00597 1.18597 D112 -0.86261 0.00004 0.00331 0.00312 0.00644 -0.85618 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.070843 0.001800 NO RMS Displacement 0.012784 0.001200 NO Predicted change in Energy=-2.277064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720885 -0.814289 -0.913010 2 6 0 0.850490 -0.660639 -0.964940 3 6 0 0.591010 0.837908 -0.731841 4 6 0 -0.745431 0.708621 -0.696646 5 1 0 -1.135700 -1.142911 -1.881425 6 1 0 1.243700 -0.892685 -1.969783 7 6 0 1.653998 1.810152 -0.429519 8 1 0 1.961714 2.362867 -1.339245 9 1 0 1.287599 2.577312 0.282881 10 6 0 2.859272 1.049205 0.169565 11 1 0 3.445030 1.729726 0.812729 12 1 0 3.535099 0.728072 -0.645141 13 6 0 2.416208 -0.182534 0.980535 14 1 0 3.287220 -0.617275 1.503398 15 1 0 1.709118 0.140328 1.770083 16 6 0 1.746220 -1.266961 0.111156 17 1 0 2.528099 -1.886292 -0.369774 18 1 0 1.170907 -1.954551 0.758435 19 6 0 -1.414305 -1.516581 0.246689 20 1 0 -1.531297 -2.595257 0.042840 21 1 0 -0.802891 -1.437955 1.167118 22 6 0 -2.791521 -0.861395 0.476878 23 1 0 -3.424888 -1.014231 -0.417969 24 1 0 -3.307434 -1.370777 1.311218 25 6 0 -2.688955 0.644462 0.781687 26 1 0 -2.138074 0.787832 1.731652 27 1 0 -3.699306 1.061934 0.940083 28 6 0 -1.972538 1.437019 -0.336768 29 1 0 -1.755700 2.467508 0.003559 30 1 0 -2.635357 1.533629 -1.221059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579723 0.000000 3 C 2.117463 1.538607 0.000000 4 C 1.538399 2.119863 1.343142 0.000000 5 H 1.103581 2.239974 2.868225 2.232528 0.000000 6 H 2.232153 1.103707 2.225637 2.853367 2.394151 7 C 3.572328 2.652755 1.471937 2.653674 4.314049 8 H 4.179993 3.242918 2.138520 3.236989 4.709396 9 H 4.119117 3.497492 2.130826 2.929964 4.939297 10 C 4.178769 2.871563 2.449937 3.722930 4.997172 11 H 5.177359 3.950391 3.365482 4.569555 6.040993 12 H 4.534758 3.039394 2.947412 4.280884 5.181248 13 C 3.718330 2.542622 2.702754 3.688232 4.661458 14 H 4.684309 3.468750 3.792546 4.781263 5.594242 15 H 3.743688 2.976431 2.827792 3.525978 4.803458 16 C 2.709324 1.525759 2.544726 3.280822 3.505885 17 H 3.464130 2.161208 3.362243 4.190038 4.032509 18 H 2.769982 2.178737 3.217924 3.589164 3.598341 19 C 1.522808 2.707393 3.243829 2.507747 2.178559 20 H 2.177674 3.229748 4.109859 3.475635 2.443073 21 H 2.173158 2.807768 3.275448 2.843362 3.080816 22 C 2.494302 3.922166 3.973682 2.833477 2.895270 23 H 2.756206 4.324704 4.433551 3.197713 2.720045 24 H 3.456458 4.793070 4.924454 3.862547 3.867987 25 C 2.978800 4.157122 3.617507 2.442717 3.563632 26 H 3.401390 4.277990 3.676847 2.800421 4.217446 27 H 3.978084 5.224654 4.610024 3.395450 4.403899 28 C 2.639522 3.572710 2.662103 1.471688 3.121266 29 H 3.561058 4.185155 2.950162 2.145836 4.119792 30 H 3.045130 4.126929 3.336586 2.127784 3.138299 6 7 8 9 10 6 H 0.000000 7 C 3.137847 0.000000 8 H 3.392896 1.108054 0.000000 9 H 4.137306 1.109188 1.769664 0.000000 10 C 3.310260 1.546165 2.192676 2.195019 0.000000 11 H 4.411946 2.181157 2.689254 2.377741 1.104482 12 H 3.103553 2.180809 2.372736 3.054859 1.106171 13 C 3.253224 2.557345 3.473761 3.062226 1.539857 14 H 4.039160 3.506563 4.326527 3.961507 2.177018 15 H 3.907727 2.762174 3.830328 2.885886 2.170385 16 C 2.173228 3.125613 3.914812 3.875339 2.570393 17 H 2.279686 3.798858 4.395000 4.678521 3.002950 18 H 2.928487 3.977135 4.864745 4.558240 3.495697 19 C 3.516672 4.575903 5.381710 4.905257 4.985245 20 H 3.827533 5.456817 6.220473 5.895698 5.707474 21 H 3.784971 4.374443 5.326458 4.612417 4.537898 22 C 4.719124 5.265108 6.023903 5.338685 5.972964 23 H 4.921241 5.811399 6.424097 5.966398 6.640304 24 H 5.630840 6.145265 6.980614 6.144852 6.722198 25 C 5.039760 4.656940 5.392586 4.449460 5.596546 26 H 5.287831 4.482813 5.359049 4.127519 5.242318 27 H 6.059798 5.576155 6.239784 5.253332 6.603696 28 C 4.294001 3.646860 4.164191 3.508949 4.873721 29 H 4.917456 3.499388 3.953889 3.058063 4.830850 30 H 4.636234 4.370534 4.672757 4.329052 5.688537 11 12 13 14 15 11 H 0.000000 12 H 1.771103 0.000000 13 C 2.177929 2.173463 0.000000 14 H 2.451600 2.547082 1.105011 0.000000 15 H 2.540887 3.084308 1.107972 1.770731 0.000000 16 C 3.515436 2.784283 1.542947 2.176031 2.175748 17 H 3.913395 2.815098 2.176843 2.386513 3.058906 18 H 4.329952 3.841341 2.177188 2.611907 2.387807 19 C 5.871290 5.507306 4.122019 4.948980 3.849915 20 H 6.637924 6.098049 4.720518 5.409598 4.578983 21 H 5.310804 5.176303 3.460274 4.185166 3.027332 22 C 6.761751 6.619022 5.275885 6.169638 4.788693 23 H 7.499313 7.178346 6.063492 6.992970 5.699000 24 H 7.446971 7.419755 5.855027 6.640344 5.259258 25 C 6.229329 6.386053 5.175533 6.150408 4.535871 26 H 5.736082 6.151228 4.716701 5.608944 3.901491 27 H 7.176608 7.413569 6.240981 7.207538 5.548811 28 C 5.545905 5.561632 4.859971 5.938972 4.435631 29 H 5.314760 5.607049 5.038057 6.098889 4.532256 30 H 6.414504 6.249410 5.771528 6.864836 5.455519 16 17 18 19 20 16 C 0.000000 17 H 1.107339 0.000000 18 H 1.105774 1.766207 0.000000 19 C 3.173262 4.007401 2.671520 0.000000 20 H 3.537111 4.141446 2.867836 1.103985 0.000000 21 H 2.764464 3.695746 2.080810 1.107790 1.770289 22 C 4.570485 5.483210 4.120085 1.542395 2.186969 23 H 5.204249 6.016716 4.836265 2.176366 2.509518 24 H 5.195223 6.094665 4.549934 2.176791 2.502559 25 C 4.875851 5.911703 4.653379 2.565358 3.518785 26 H 4.683580 5.774089 4.406492 2.835362 3.829564 27 H 5.980353 7.013439 5.731592 3.514365 4.345153 28 C 4.619665 5.594749 4.752206 3.061993 4.074070 29 H 5.120672 6.119305 5.356255 4.006074 5.067888 30 H 5.368083 6.251546 5.529325 3.598477 4.456915 21 22 23 24 25 21 H 0.000000 22 C 2.182545 0.000000 23 H 3.093042 1.106916 0.000000 24 H 2.509584 1.105332 1.769465 0.000000 25 C 2.835887 1.539816 2.175324 2.173501 0.000000 26 H 2.656227 2.172879 3.086129 2.490735 1.107456 27 H 3.832780 2.176654 2.496011 2.491864 1.104618 28 C 3.448945 2.572054 2.850359 3.518739 1.546720 29 H 4.185016 3.518316 3.884119 4.341690 2.190877 30 H 4.229850 2.939986 2.785661 3.911481 2.191913 26 27 28 29 30 26 H 0.000000 27 H 1.771767 0.000000 28 C 2.174214 2.180084 0.000000 29 H 2.440046 2.574940 1.106683 0.000000 30 H 3.085775 2.454591 1.109339 1.773588 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 -0.778141 -0.702558 -0.965285 2 6 0 0.801341 -0.726830 -0.978471 3 6 0 0.707474 0.753005 -0.567876 4 6 0 -0.635467 0.776091 -0.565395 5 1 0 -1.201819 -0.862797 -1.971621 6 1 0 1.192105 -0.881066 -1.999100 7 6 0 1.865535 1.552442 -0.136142 8 1 0 2.257904 2.170553 -0.967868 9 1 0 1.569835 2.266180 0.659746 10 6 0 2.960443 0.590911 0.380834 11 1 0 3.602419 1.117222 1.109356 12 1 0 3.616769 0.293373 -0.458404 13 6 0 2.359223 -0.669273 1.030164 14 1 0 3.161167 -1.261325 1.507039 15 1 0 1.672709 -0.363401 1.844254 16 6 0 1.593747 -1.557061 0.026889 17 1 0 2.312752 -2.200819 -0.516073 18 1 0 0.927238 -2.245803 0.578373 19 6 0 -1.577163 -1.453370 0.091498 20 1 0 -1.810344 -2.479085 -0.243641 21 1 0 -0.985318 -1.556672 1.022222 22 6 0 -2.876757 -0.675337 0.382531 23 1 0 -3.499502 -0.645725 -0.532115 24 1 0 -3.468997 -1.217596 1.142113 25 6 0 -2.612108 0.761203 0.869712 26 1 0 -2.073820 0.725222 1.836878 27 1 0 -3.572406 1.270931 1.065128 28 6 0 -1.781095 1.593428 -0.134857 29 1 0 -1.457821 2.543750 0.331113 30 1 0 -2.405071 1.871156 -1.009017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7365598 0.7111741 0.6028331 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 419.8333955166 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000534 -0.000502 -0.000562 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.841541367663E-02 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 -0.000095425 0.000351372 -0.001271488 2 6 -0.000205712 0.000139747 0.000363470 3 6 0.000223002 -0.000148434 -0.000088237 4 6 -0.000214404 -0.000572179 0.000392555 5 1 0.000049104 -0.000182431 0.000525040 6 1 0.000077859 0.000147952 0.000006134 7 6 -0.000226403 0.000398868 0.000366264 8 1 0.000090498 -0.000040540 -0.000069041 9 1 0.000080526 -0.000226708 -0.000096033 10 6 -0.000068391 -0.000162500 0.000112412 11 1 0.000095774 -0.000078880 -0.000082316 12 1 -0.000044741 0.000022358 -0.000056297 13 6 -0.000094021 0.000239657 -0.000029605 14 1 0.000033662 0.000050817 -0.000035083 15 1 -0.000025986 -0.000058085 -0.000165410 16 6 0.000732295 -0.000101498 -0.000340711 17 1 -0.000398231 0.000005620 0.000292189 18 1 -0.000069249 -0.000046315 0.000112111 19 6 -0.000112806 -0.000044609 0.000303988 20 1 0.000034695 0.000066217 -0.000056328 21 1 -0.000025682 0.000013864 -0.000065967 22 6 0.000160439 -0.000049510 -0.000195723 23 1 -0.000001912 0.000026880 0.000026130 24 1 -0.000026517 -0.000018190 0.000098067 25 6 0.000166706 0.000058185 0.000060415 26 1 -0.000059169 -0.000009518 -0.000060534 27 1 -0.000081493 0.000007387 -0.000003506 28 6 0.000030670 0.000170278 -0.000006206 29 1 -0.000011588 0.000030318 -0.000069103 30 1 -0.000013500 0.000009876 0.000032813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271488 RMS 0.000228584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000424867 RMS 0.000074183 Search for a local minimum. Step number 16 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -3.20D-05 DEPred=-2.28D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D+00 4.0439D-01 Trust test= 1.40D+00 RLast= 1.35D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00085 0.00328 0.00562 0.00603 0.00840 Eigenvalues --- 0.01344 0.01624 0.02073 0.02280 0.02504 Eigenvalues --- 0.02753 0.02862 0.03394 0.03454 0.03706 Eigenvalues --- 0.04066 0.04117 0.04374 0.04688 0.04824 Eigenvalues --- 0.05017 0.05367 0.05414 0.05527 0.05727 Eigenvalues --- 0.05879 0.06131 0.06228 0.06550 0.06620 Eigenvalues --- 0.07142 0.07763 0.08207 0.08321 0.08345 Eigenvalues --- 0.08364 0.08657 0.08928 0.08978 0.09055 Eigenvalues --- 0.09152 0.10104 0.10359 0.11802 0.12176 Eigenvalues --- 0.12249 0.14905 0.15785 0.17053 0.18060 Eigenvalues --- 0.19716 0.20770 0.22238 0.23850 0.24953 Eigenvalues --- 0.25647 0.26839 0.28149 0.28352 0.28671 Eigenvalues --- 0.29855 0.31468 0.31597 0.31643 0.32058 Eigenvalues --- 0.32141 0.32192 0.32431 0.32524 0.32592 Eigenvalues --- 0.32680 0.32912 0.33127 0.33445 0.34126 Eigenvalues --- 0.34429 0.34490 0.34732 0.35116 0.36206 Eigenvalues --- 0.38162 0.38992 0.43128 0.53809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.60221732D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84551 -0.90800 -0.00692 0.08376 -0.01436 Iteration 1 RMS(Cart)= 0.01395978 RMS(Int)= 0.00011618 Iteration 2 RMS(Cart)= 0.00014570 RMS(Int)= 0.00003860 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98524 0.00010 0.00036 0.00022 0.00061 2.98586 R2 2.90715 -0.00022 -0.00133 0.00044 -0.00086 2.90630 R3 2.08547 -0.00042 -0.00050 -0.00092 -0.00142 2.08404 R4 2.87769 0.00009 0.00051 -0.00064 -0.00014 2.87755 R5 2.90755 -0.00017 -0.00197 0.00100 -0.00100 2.90654 R6 2.08570 -0.00001 -0.00019 0.00034 0.00015 2.08586 R7 2.88327 0.00007 -0.00087 0.00053 -0.00043 2.88284 R8 2.53817 0.00012 -0.00027 0.00083 0.00056 2.53873 R9 2.78156 0.00004 -0.00104 0.00106 0.00001 2.78157 R10 2.78109 0.00003 -0.00049 0.00037 -0.00012 2.78096 R11 2.09392 0.00006 -0.00013 0.00012 -0.00001 2.09391 R12 2.09606 -0.00025 0.00073 -0.00059 0.00014 2.09620 R13 2.92183 -0.00003 -0.00045 -0.00023 -0.00066 2.92117 R14 2.08717 -0.00005 0.00027 -0.00002 0.00025 2.08742 R15 2.09036 0.00001 0.00007 0.00008 0.00015 2.09051 R16 2.90991 -0.00021 -0.00005 -0.00048 -0.00047 2.90943 R17 2.08817 -0.00001 0.00041 0.00023 0.00063 2.08880 R18 2.09376 -0.00012 -0.00051 -0.00032 -0.00083 2.09294 R19 2.91575 -0.00007 0.00021 0.00060 0.00079 2.91654 R20 2.09257 -0.00041 -0.00139 -0.00037 -0.00176 2.09080 R21 2.08961 0.00013 -0.00009 0.00054 0.00045 2.09006 R22 2.08623 -0.00006 -0.00013 -0.00019 -0.00031 2.08592 R23 2.09342 -0.00007 0.00025 -0.00022 0.00002 2.09344 R24 2.91470 -0.00009 -0.00063 0.00015 -0.00048 2.91423 R25 2.09177 -0.00002 0.00000 -0.00005 -0.00004 2.09173 R26 2.08877 0.00009 -0.00003 0.00028 0.00025 2.08902 R27 2.90983 0.00006 -0.00034 0.00051 0.00017 2.91000 R28 2.09279 -0.00008 -0.00024 -0.00007 -0.00031 2.09248 R29 2.08743 0.00008 0.00034 0.00014 0.00048 2.08791 R30 2.92288 -0.00005 -0.00030 -0.00010 -0.00040 2.92248 R31 2.09133 0.00000 0.00025 0.00005 0.00031 2.09164 R32 2.09635 -0.00002 -0.00033 0.00012 -0.00022 2.09613 A1 1.49493 -0.00001 -0.00044 0.00020 -0.00026 1.49468 A2 1.95413 0.00010 0.00138 0.00068 0.00206 1.95618 A3 2.12098 -0.00006 -0.00029 -0.00088 -0.00115 2.11982 A4 1.99566 0.00013 0.00204 0.00207 0.00414 1.99980 A5 1.92002 -0.00009 -0.00155 -0.00079 -0.00234 1.91768 A6 1.93884 -0.00005 -0.00085 -0.00077 -0.00165 1.93719 A7 1.49271 0.00001 0.00014 0.00005 0.00019 1.49290 A8 1.94320 -0.00003 -0.00057 0.00067 0.00013 1.94333 A9 1.98535 0.00000 -0.00042 -0.00079 -0.00117 1.98418 A10 1.95973 0.00004 0.00069 0.00011 0.00072 1.96045 A11 1.92774 -0.00009 0.00033 0.00002 0.00037 1.92811 A12 1.64890 -0.00003 0.00007 -0.00025 -0.00017 1.64873 A13 2.15633 0.00004 0.00187 -0.00065 0.00115 2.15748 A14 2.46031 -0.00002 -0.00222 0.00119 -0.00098 2.45933 A15 1.64660 0.00003 0.00024 0.00000 0.00024 1.64683 A16 2.13845 0.00015 0.00035 0.00065 0.00099 2.13944 A17 2.47902 -0.00017 0.00005 -0.00056 -0.00051 2.47852 A18 1.94057 0.00003 0.00140 -0.00015 0.00131 1.94188 A19 1.92859 0.00002 -0.00163 0.00097 -0.00062 1.92797 A20 1.89384 -0.00004 -0.00046 -0.00028 -0.00088 1.89296 A21 1.84839 0.00005 0.00015 0.00047 0.00060 1.84900 A22 1.92530 -0.00008 0.00044 -0.00111 -0.00060 1.92470 A23 1.92734 0.00003 0.00010 0.00011 0.00023 1.92756 A24 1.91326 0.00002 -0.00012 -0.00022 -0.00031 1.91296 A25 1.91109 -0.00001 0.00087 -0.00020 0.00067 1.91176 A26 1.95351 -0.00001 0.00052 -0.00004 0.00041 1.95392 A27 1.85849 -0.00003 -0.00028 -0.00009 -0.00037 1.85811 A28 1.91641 -0.00001 -0.00044 0.00008 -0.00034 1.91607 A29 1.90864 0.00003 -0.00059 0.00047 -0.00010 1.90854 A30 1.91463 -0.00006 -0.00154 -0.00068 -0.00216 1.91247 A31 1.90269 -0.00002 -0.00001 -0.00039 -0.00035 1.90234 A32 1.97185 0.00011 0.00214 0.00118 0.00315 1.97501 A33 1.85511 0.00006 0.00102 0.00034 0.00134 1.85645 A34 1.90962 -0.00004 -0.00212 0.00025 -0.00180 1.90782 A35 1.90626 -0.00005 0.00046 -0.00076 -0.00027 1.90600 A36 1.95306 -0.00011 0.00123 -0.00009 0.00103 1.95409 A37 1.90760 0.00006 -0.00047 0.00113 0.00074 1.90833 A38 1.93319 0.00003 -0.00065 -0.00029 -0.00095 1.93224 A39 1.90837 0.00009 0.00060 0.00117 0.00185 1.91022 A40 1.91041 0.00000 -0.00071 -0.00152 -0.00219 1.90822 A41 1.84815 -0.00007 -0.00005 -0.00038 -0.00051 1.84764 A42 1.93718 -0.00006 0.00041 -0.00086 -0.00045 1.93673 A43 1.92698 0.00001 0.00034 -0.00057 -0.00022 1.92675 A44 1.90111 0.00000 -0.00045 0.00004 -0.00042 1.90069 A45 1.85590 0.00002 -0.00032 0.00039 0.00007 1.85597 A46 1.92621 0.00006 0.00035 0.00032 0.00067 1.92689 A47 1.91629 -0.00003 -0.00032 0.00070 0.00038 1.91667 A48 1.90881 0.00003 0.00014 0.00001 0.00015 1.90896 A49 1.91098 -0.00001 -0.00020 -0.00008 -0.00027 1.91070 A50 1.96653 -0.00001 0.00038 0.00050 0.00087 1.96740 A51 1.85409 0.00001 0.00017 -0.00008 0.00009 1.85418 A52 1.91046 0.00000 -0.00009 -0.00014 -0.00023 1.91023 A53 1.90959 -0.00002 -0.00041 -0.00024 -0.00066 1.90893 A54 1.90661 -0.00002 -0.00009 0.00011 0.00002 1.90663 A55 1.91459 0.00001 -0.00063 -0.00003 -0.00066 1.91393 A56 1.97015 0.00000 0.00081 -0.00013 0.00069 1.97084 A57 1.85777 0.00000 0.00003 -0.00001 0.00002 1.85779 A58 1.90027 0.00002 0.00016 0.00004 0.00020 1.90047 A59 1.91101 0.00000 -0.00033 0.00003 -0.00030 1.91071 A60 1.88538 -0.00009 0.00039 -0.00053 -0.00015 1.88523 A61 1.95270 0.00005 -0.00048 0.00034 -0.00014 1.95257 A62 1.92449 0.00001 0.00031 0.00011 0.00042 1.92492 A63 1.92358 0.00005 -0.00006 0.00020 0.00014 1.92372 A64 1.92228 0.00001 0.00015 0.00004 0.00019 1.92248 A65 1.85575 -0.00004 -0.00031 -0.00014 -0.00046 1.85529 A66 3.45244 0.00005 0.00083 0.00015 0.00091 3.45335 A67 2.13405 0.00012 -0.00010 -0.00016 -0.00026 2.13379 D1 0.00591 -0.00005 -0.00011 -0.00014 -0.00021 0.00570 D2 -1.97987 -0.00004 0.00034 0.00064 0.00096 -1.97891 D3 2.00474 0.00010 0.00206 0.00226 0.00438 2.00912 D4 0.01896 0.00011 0.00251 0.00303 0.00555 0.02451 D5 -1.92880 0.00007 0.00204 0.00080 0.00289 -1.92592 D6 2.36860 0.00008 0.00249 0.00157 0.00406 2.37266 D7 -0.00677 0.00005 0.00013 0.00015 0.00025 -0.00652 D8 -2.98195 0.00004 -0.00258 -0.00019 -0.00279 -2.98474 D9 -1.96445 -0.00007 -0.00140 -0.00090 -0.00234 -1.96679 D10 1.34356 -0.00008 -0.00411 -0.00125 -0.00537 1.33819 D11 2.12304 -0.00003 -0.00057 -0.00082 -0.00141 2.12164 D12 -0.85213 -0.00004 -0.00327 -0.00117 -0.00444 -0.85657 D13 0.28079 -0.00013 -0.01113 -0.00852 -0.01979 0.26099 D14 -2.31909 -0.00013 -0.01477 -0.01239 -0.02705 -2.34614 D15 2.15837 -0.00009 -0.01304 -0.01092 -0.02399 2.13438 D16 2.53834 0.00004 -0.00811 -0.00540 -0.01367 2.52467 D17 -0.06154 0.00005 -0.01175 -0.00928 -0.02093 -0.08247 D18 -1.86727 0.00008 -0.01001 -0.00781 -0.01787 -1.88514 D19 -1.64943 -0.00004 -0.00952 -0.00759 -0.01725 -1.66669 D20 2.03388 -0.00003 -0.01316 -0.01147 -0.02451 2.00936 D21 0.22815 0.00000 -0.01143 -0.01000 -0.02145 0.20670 D22 -1.57968 -0.00005 0.00204 -0.00052 0.00151 -1.57817 D23 0.47383 -0.00006 0.00212 -0.00093 0.00118 0.47501 D24 2.57930 -0.00009 0.00165 -0.00040 0.00124 2.58054 D25 3.00362 0.00005 0.00376 0.00014 0.00390 3.00752 D26 -1.22606 0.00004 0.00383 -0.00027 0.00357 -1.22249 D27 0.87942 0.00001 0.00336 0.00026 0.00363 0.88305 D28 0.77603 -0.00002 0.00291 -0.00139 0.00151 0.77754 D29 2.82954 -0.00003 0.00299 -0.00181 0.00118 2.83072 D30 -1.34817 -0.00006 0.00252 -0.00127 0.00124 -1.34693 D31 -0.00677 0.00005 0.00013 0.00016 0.00025 -0.00652 D32 2.97200 0.00004 -0.00151 0.00163 0.00008 2.97207 D33 1.93692 0.00002 -0.00047 0.00085 0.00037 1.93729 D34 -1.36750 0.00000 -0.00211 0.00232 0.00020 -1.36730 D35 -2.14082 -0.00007 0.00023 0.00031 0.00051 -2.14031 D36 0.83795 -0.00008 -0.00141 0.00178 0.00033 0.83828 D37 -0.21852 0.00001 -0.01383 -0.00925 -0.02303 -0.24155 D38 -2.33498 -0.00007 -0.01506 -0.01143 -0.02655 -2.36153 D39 1.91845 -0.00004 -0.01435 -0.01148 -0.02581 1.89264 D40 2.01770 -0.00003 -0.01356 -0.01020 -0.02373 1.99397 D41 -0.09876 -0.00011 -0.01480 -0.01238 -0.02725 -0.12601 D42 -2.12851 -0.00008 -0.01408 -0.01243 -0.02651 -2.15503 D43 0.00695 -0.00005 -0.00013 -0.00016 -0.00025 0.00670 D44 2.91950 0.00003 0.00366 0.00058 0.00425 2.92375 D45 -2.91844 -0.00005 0.00120 -0.00172 -0.00045 -2.91889 D46 -0.00590 0.00004 0.00499 -0.00097 0.00405 -0.00185 D47 1.71918 -0.00003 0.01554 0.00477 0.02030 1.73948 D48 -2.51668 0.00007 0.01558 0.00587 0.02147 -2.49521 D49 -0.40123 0.00009 0.01440 0.00643 0.02080 -0.38042 D50 -1.68193 -0.00005 0.01362 0.00676 0.02034 -1.66159 D51 0.36540 0.00005 0.01366 0.00786 0.02151 0.38691 D52 2.48085 0.00007 0.01248 0.00842 0.02084 2.50169 D53 0.78967 0.00005 -0.00009 0.00083 0.00072 0.79039 D54 2.90994 0.00008 -0.00021 0.00093 0.00070 2.91065 D55 -1.31178 0.00008 -0.00071 0.00105 0.00032 -1.31145 D56 -2.08008 -0.00003 -0.00457 0.00005 -0.00450 -2.08457 D57 0.04020 0.00001 -0.00468 0.00015 -0.00451 0.03568 D58 2.10166 0.00000 -0.00518 0.00027 -0.00489 2.09677 D59 -2.68823 -0.00004 -0.01133 -0.00652 -0.01784 -2.70606 D60 1.56211 -0.00002 -0.01143 -0.00617 -0.01760 1.54451 D61 -0.55738 -0.00004 -0.01163 -0.00660 -0.01821 -0.57559 D62 1.46521 0.00000 -0.01306 -0.00546 -0.01851 1.44670 D63 -0.56764 0.00003 -0.01316 -0.00511 -0.01827 -0.58591 D64 -2.68713 0.00001 -0.01336 -0.00554 -0.01888 -2.70601 D65 -0.57201 -0.00002 -0.01357 -0.00544 -0.01902 -0.59103 D66 -2.60486 0.00000 -0.01366 -0.00509 -0.01878 -2.62364 D67 1.55884 -0.00002 -0.01387 -0.00552 -0.01939 1.53944 D68 -3.00760 0.00004 -0.00583 0.00070 -0.00516 -3.01276 D69 -0.98283 0.00006 -0.00546 0.00051 -0.00496 -0.98780 D70 1.13993 0.00006 -0.00346 0.00005 -0.00345 1.13648 D71 -0.87855 0.00005 -0.00594 0.00045 -0.00551 -0.88407 D72 1.14621 0.00008 -0.00558 0.00026 -0.00531 1.14090 D73 -3.01421 0.00007 -0.00358 -0.00020 -0.00380 -3.01801 D74 1.15468 0.00004 -0.00687 0.00066 -0.00621 1.14847 D75 -3.10374 0.00006 -0.00650 0.00047 -0.00602 -3.10975 D76 -0.98097 0.00006 -0.00450 0.00002 -0.00450 -0.98547 D77 -0.67661 -0.00003 0.01671 0.00861 0.02526 -0.65135 D78 1.43941 0.00003 0.01732 0.01077 0.02813 1.46754 D79 -2.82651 0.00000 0.01720 0.01012 0.02733 -2.79918 D80 -2.81507 0.00000 0.01875 0.00848 0.02719 -2.78788 D81 -0.69906 0.00006 0.01936 0.01065 0.03006 -0.66899 D82 1.31821 0.00003 0.01924 0.01000 0.02925 1.34747 D83 1.44414 -0.00002 0.01845 0.00836 0.02674 1.47088 D84 -2.72303 0.00004 0.01906 0.01052 0.02961 -2.69342 D85 -0.70576 0.00001 0.01894 0.00987 0.02880 -0.67696 D86 1.10730 -0.00002 -0.00058 0.00003 -0.00055 1.10675 D87 3.13225 0.00001 -0.00041 -0.00010 -0.00051 3.13174 D88 -1.02160 -0.00003 -0.00082 -0.00013 -0.00096 -1.02256 D89 -1.02355 0.00001 -0.00102 0.00087 -0.00015 -1.02370 D90 1.00140 0.00004 -0.00084 0.00074 -0.00010 1.00130 D91 3.13073 0.00000 -0.00126 0.00071 -0.00055 3.13018 D92 -3.06386 -0.00003 -0.00065 -0.00021 -0.00086 -3.06472 D93 -1.03890 0.00000 -0.00047 -0.00034 -0.00081 -1.03972 D94 1.09043 -0.00004 -0.00088 -0.00038 -0.00126 1.08917 D95 -1.10897 0.00002 -0.00373 -0.00052 -0.00426 -1.11323 D96 -3.13914 0.00003 -0.00336 -0.00056 -0.00392 3.14013 D97 1.00780 0.00003 -0.00304 -0.00048 -0.00353 1.00428 D98 3.04625 -0.00001 -0.00410 -0.00078 -0.00488 3.04137 D99 1.01608 -0.00001 -0.00373 -0.00081 -0.00454 1.01154 D100 -1.12016 -0.00001 -0.00341 -0.00073 -0.00415 -1.12431 D101 1.02115 -0.00001 -0.00402 -0.00046 -0.00449 1.01666 D102 -1.00902 0.00000 -0.00365 -0.00050 -0.00415 -1.01317 D103 3.13792 0.00000 -0.00334 -0.00042 -0.00376 3.13416 D104 -0.82077 0.00005 0.00361 0.00053 0.00414 -0.81663 D105 -2.95898 0.00002 0.00399 0.00033 0.00432 -2.95466 D106 1.28206 0.00002 0.00432 0.00036 0.00468 1.28675 D107 1.29960 0.00004 0.00415 0.00062 0.00477 1.30436 D108 -0.83861 0.00000 0.00453 0.00042 0.00495 -0.83366 D109 -2.88075 0.00001 0.00486 0.00045 0.00531 -2.87545 D110 -2.95901 0.00005 0.00409 0.00064 0.00473 -2.95428 D111 1.18597 0.00001 0.00447 0.00044 0.00491 1.19088 D112 -0.85618 0.00002 0.00480 0.00047 0.00527 -0.85091 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.075226 0.001800 NO RMS Displacement 0.013944 0.001200 NO Predicted change in Energy=-1.421542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720394 -0.814099 -0.911555 2 6 0 0.851348 -0.658995 -0.957577 3 6 0 0.590092 0.838589 -0.723772 4 6 0 -0.746643 0.708051 -0.693270 5 1 0 -1.132739 -1.145963 -1.879062 6 1 0 1.248461 -0.888360 -1.961588 7 6 0 1.650175 1.812460 -0.416493 8 1 0 1.946718 2.381911 -1.319576 9 1 0 1.285905 2.565195 0.312315 10 6 0 2.865036 1.048528 0.158027 11 1 0 3.463577 1.727003 0.791743 12 1 0 3.525678 0.728245 -0.669478 13 6 0 2.436038 -0.184140 0.974653 14 1 0 3.318858 -0.622621 1.474806 15 1 0 1.748926 0.138902 1.780976 16 6 0 1.743097 -1.266917 0.120600 17 1 0 2.509708 -1.906809 -0.355824 18 1 0 1.158891 -1.935311 0.780312 19 6 0 -1.416114 -1.515336 0.247310 20 1 0 -1.529247 -2.594601 0.045309 21 1 0 -0.807918 -1.432961 1.169557 22 6 0 -2.795395 -0.862707 0.470605 23 1 0 -3.424957 -1.018613 -0.426368 24 1 0 -3.313382 -1.371699 1.304071 25 6 0 -2.698518 0.644020 0.773428 26 1 0 -2.156131 0.790323 1.727633 27 1 0 -3.711535 1.059065 0.922680 28 6 0 -1.975369 1.436899 -0.340164 29 1 0 -1.759764 2.467178 0.002103 30 1 0 -2.633001 1.535005 -1.228012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580048 0.000000 3 C 2.117550 1.538076 0.000000 4 C 1.537946 2.119492 1.343439 0.000000 5 H 1.102829 2.241177 2.870765 2.234400 0.000000 6 H 2.232594 1.103788 2.224409 2.852648 2.396515 7 C 3.572604 2.653108 1.471944 2.653499 4.316942 8 H 4.182637 3.252381 2.139453 3.232376 4.716139 9 H 4.116154 3.492401 2.130446 2.931115 4.942132 10 C 4.179557 2.866207 2.448880 3.726239 4.994770 11 H 5.183053 3.946751 3.367934 4.579244 6.042620 12 H 4.523998 3.026462 2.938161 4.272435 5.164939 13 C 3.730643 2.543667 2.708900 3.702354 4.669578 14 H 4.695417 3.465027 3.796715 4.795783 5.598128 15 H 3.775643 2.990310 2.847142 3.560012 4.832261 16 C 2.709092 1.525533 2.544708 3.280501 3.504813 17 H 3.454912 2.160858 3.370093 4.189891 4.020767 18 H 2.766088 2.178032 3.206294 3.576292 3.598182 19 C 1.522736 2.706742 3.241732 2.505261 2.176740 20 H 2.177159 3.227939 4.107296 3.473540 2.441102 21 H 2.172942 2.806579 3.270943 2.838628 3.079279 22 C 2.493663 3.921726 3.972715 2.831832 2.892334 23 H 2.755339 4.324153 4.433765 3.197808 2.716763 24 H 3.455937 4.792491 4.922868 3.860425 3.865035 25 C 2.979640 4.158819 3.618621 2.442360 3.562500 26 H 3.405998 4.284367 3.681502 2.802534 4.219571 27 H 3.977447 5.225610 4.611226 3.394863 4.400238 28 C 2.639781 3.572716 2.662089 1.471622 3.122404 29 H 3.561158 4.184716 2.949749 2.145807 4.121496 30 H 3.045734 4.126434 3.335802 2.127945 3.140420 6 7 8 9 10 6 H 0.000000 7 C 3.137375 0.000000 8 H 3.405057 1.108048 0.000000 9 H 4.135104 1.109263 1.770123 0.000000 10 C 3.295090 1.545818 2.191924 2.194935 0.000000 11 H 4.396328 2.180726 2.680939 2.382157 1.104616 12 H 3.077122 2.181063 2.377047 3.058575 1.106252 13 C 3.244654 2.557202 3.476714 3.052923 1.539607 14 H 4.020692 3.505871 4.326494 3.955559 2.175453 15 H 3.913122 2.763950 3.831923 2.873717 2.169581 16 C 2.173357 3.127245 3.928041 3.864047 2.573214 17 H 2.281767 3.817780 4.431579 4.684328 3.020649 18 H 2.936349 3.964781 4.865039 4.526556 3.493059 19 C 3.517426 4.573509 5.380734 4.894473 4.990953 20 H 3.828128 5.453822 6.221810 5.883866 5.709187 21 H 3.785414 4.369271 5.323255 4.593932 4.546600 22 C 4.719004 5.263702 6.018299 5.332221 5.982559 23 H 4.920844 5.811372 6.419991 5.965028 6.646699 24 H 5.631035 6.142972 6.974364 6.134831 6.733778 25 C 5.040550 4.657499 5.383228 4.447378 5.612083 26 H 5.293352 4.486648 5.352757 4.123216 5.267111 27 H 6.059128 5.577538 6.228440 5.255035 6.620884 28 C 4.292893 3.645743 4.151513 3.512078 4.881450 29 H 4.915805 3.497365 3.936002 3.062996 4.840007 30 H 4.634283 4.368196 4.658267 4.334942 5.690885 11 12 13 14 15 11 H 0.000000 12 H 1.771028 0.000000 13 C 2.177559 2.173231 0.000000 14 H 2.451173 2.542748 1.105346 0.000000 15 H 2.537848 3.083650 1.107535 1.771537 0.000000 16 C 3.517675 2.789711 1.543366 2.175319 2.175594 17 H 3.928278 2.841493 2.177886 2.378039 3.054446 18 H 4.327152 3.846830 2.176113 2.621246 2.377357 19 C 5.883923 5.504131 4.140070 4.972287 3.886658 20 H 6.645428 6.091346 4.732598 5.425522 4.607711 21 H 5.326705 5.180050 3.481492 4.216646 3.063011 22 C 6.781184 6.617166 5.299284 6.200819 4.834372 23 H 7.514926 7.170910 6.083623 7.017857 5.742933 24 H 7.469378 7.421415 5.880020 6.676591 5.304368 25 C 6.256565 6.389811 5.204806 6.189113 4.588034 26 H 5.773594 6.167086 4.754426 5.660021 3.959377 27 H 7.207325 7.417659 6.272233 7.249782 5.603571 28 C 5.563049 5.556272 4.880269 5.963605 4.478215 29 H 5.334294 5.604535 5.057677 6.124387 4.571233 30 H 6.425304 6.236357 5.788121 6.883690 5.495852 16 17 18 19 20 16 C 0.000000 17 H 1.106406 0.000000 18 H 1.106014 1.765311 0.000000 19 C 3.171495 3.991127 2.662916 0.000000 20 H 3.532231 4.116689 2.863736 1.103819 0.000000 21 H 2.763252 3.682114 2.066931 1.107803 1.770214 22 C 4.569880 5.469667 4.108866 1.542143 2.187114 23 H 5.202847 6.001177 4.827844 2.176242 2.509967 24 H 5.194186 6.078649 4.537974 2.176466 2.502620 25 C 4.879120 5.908262 4.640323 2.565966 3.519378 26 H 4.692417 5.778008 4.394982 2.838141 3.831567 27 H 5.983857 7.009626 5.719057 3.514630 4.345277 28 C 4.620597 5.594332 4.738234 3.061631 4.074385 29 H 5.121284 6.122767 5.339108 4.004828 5.067210 30 H 5.368403 6.249340 5.518596 3.600273 4.460186 21 22 23 24 25 21 H 0.000000 22 C 2.182611 0.000000 23 H 3.093147 1.106895 0.000000 24 H 2.509820 1.105463 1.769615 0.000000 25 C 2.836395 1.539907 2.175219 2.173192 0.000000 26 H 2.659346 2.172852 3.085756 2.488568 1.107291 27 H 3.834336 2.176440 2.493753 2.492508 1.104872 28 C 3.446491 2.572543 2.852767 3.518808 1.546509 29 H 4.180915 3.518545 3.886798 4.341178 2.190915 30 H 4.229431 2.942905 2.791199 3.914497 2.191782 26 27 28 29 30 26 H 0.000000 27 H 1.771850 0.000000 28 C 2.174056 2.179864 0.000000 29 H 2.438526 2.576753 1.106846 0.000000 30 H 3.085092 2.452597 1.109224 1.773322 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 -0.778355 -0.702701 -0.963643 2 6 0 0.801513 -0.724507 -0.973242 3 6 0 0.704730 0.754049 -0.560712 4 6 0 -0.638546 0.774991 -0.560953 5 1 0 -1.201340 -0.866173 -1.968925 6 1 0 1.195032 -0.875365 -1.993404 7 6 0 1.859734 1.555770 -0.125016 8 1 0 2.240744 2.191993 -0.948315 9 1 0 1.564549 2.252074 0.686458 10 6 0 2.966312 0.593956 0.364833 11 1 0 3.621523 1.118039 1.083311 12 1 0 3.607003 0.301969 -0.488427 13 6 0 2.381237 -0.670649 1.019699 14 1 0 3.196450 -1.264502 1.471977 15 1 0 1.715088 -0.370355 1.851986 16 6 0 1.592216 -1.556051 0.032032 17 1 0 2.293511 -2.217619 -0.510784 18 1 0 0.920350 -2.227545 0.598565 19 6 0 -1.577047 -1.453878 0.093026 20 1 0 -1.805875 -2.480823 -0.240798 21 1 0 -0.986469 -1.553438 1.024978 22 6 0 -2.879231 -0.679000 0.379531 23 1 0 -3.499933 -0.652540 -0.536572 24 1 0 -3.471683 -1.221824 1.138736 25 6 0 -2.620945 0.759182 0.865568 26 1 0 -2.089336 0.726361 1.836345 27 1 0 -3.584207 1.266682 1.053487 28 6 0 -1.785815 1.592130 -0.134655 29 1 0 -1.464184 2.542130 0.333490 30 1 0 -2.406042 1.871187 -1.010910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7417057 0.7094659 0.6007876 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 419.7325392747 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000394 -0.000582 -0.000596 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.839470242215E-02 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 0.000177206 0.000233796 -0.000811561 2 6 -0.000211219 0.000076037 0.000150512 3 6 -0.000278568 0.000096662 0.000162962 4 6 0.000094087 -0.000202030 -0.000120717 5 1 0.000069756 -0.000004200 0.000145014 6 1 0.000080993 0.000089135 0.000021735 7 6 -0.000114440 0.000181976 0.000239108 8 1 -0.000006577 -0.000032677 -0.000080606 9 1 0.000105170 -0.000207910 -0.000130796 10 6 0.000081390 -0.000067132 0.000148923 11 1 0.000101489 -0.000094817 -0.000089758 12 1 -0.000112162 0.000043107 -0.000090952 13 6 0.000156108 0.000005015 -0.000189236 14 1 -0.000109896 0.000083979 0.000090493 15 1 -0.000116953 -0.000030150 -0.000052641 16 6 0.000414386 0.000128658 -0.000091016 17 1 -0.000072783 -0.000100243 0.000123722 18 1 -0.000067526 -0.000099974 0.000109011 19 6 -0.000112937 -0.000160127 0.000402945 20 1 -0.000036269 -0.000030410 -0.000020093 21 1 -0.000024509 -0.000007387 -0.000009339 22 6 -0.000005772 -0.000048481 -0.000066226 23 1 0.000000201 0.000014496 0.000010719 24 1 -0.000034125 -0.000018753 0.000053588 25 6 -0.000029923 0.000040057 0.000101888 26 1 -0.000009218 -0.000008985 -0.000012298 27 1 0.000007389 -0.000017509 0.000017464 28 6 0.000098451 0.000194895 0.000086753 29 1 -0.000022141 -0.000032087 -0.000072502 30 1 -0.000021607 -0.000024941 -0.000027097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811561 RMS 0.000147345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451037 RMS 0.000058542 Search for a local minimum. Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -2.07D-05 DEPred=-1.42D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D+00 4.4184D-01 Trust test= 1.46D+00 RLast= 1.47D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00060 0.00331 0.00563 0.00608 0.00842 Eigenvalues --- 0.01342 0.01742 0.01993 0.02210 0.02520 Eigenvalues --- 0.02764 0.02858 0.03386 0.03448 0.03693 Eigenvalues --- 0.04101 0.04126 0.04374 0.04676 0.04819 Eigenvalues --- 0.05003 0.05337 0.05416 0.05528 0.05684 Eigenvalues --- 0.05860 0.06074 0.06238 0.06501 0.06554 Eigenvalues --- 0.07176 0.07769 0.08224 0.08302 0.08341 Eigenvalues --- 0.08368 0.08667 0.08928 0.08989 0.09053 Eigenvalues --- 0.09162 0.10059 0.10376 0.11785 0.12156 Eigenvalues --- 0.12238 0.14886 0.15811 0.17028 0.18057 Eigenvalues --- 0.19707 0.21344 0.22315 0.23949 0.24832 Eigenvalues --- 0.25760 0.26702 0.28169 0.28386 0.28715 Eigenvalues --- 0.29836 0.31272 0.31521 0.31684 0.32045 Eigenvalues --- 0.32142 0.32225 0.32418 0.32444 0.32592 Eigenvalues --- 0.32627 0.32895 0.33143 0.33545 0.34041 Eigenvalues --- 0.34465 0.34614 0.34698 0.35261 0.36241 Eigenvalues --- 0.38229 0.38811 0.45071 0.53708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.93386458D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47898 -0.36450 -0.25646 0.13742 0.00455 Iteration 1 RMS(Cart)= 0.01032497 RMS(Int)= 0.00006569 Iteration 2 RMS(Cart)= 0.00008299 RMS(Int)= 0.00002383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98586 -0.00002 0.00037 -0.00032 0.00007 2.98593 R2 2.90630 -0.00008 -0.00051 -0.00010 -0.00059 2.90571 R3 2.08404 -0.00015 -0.00094 -0.00011 -0.00106 2.08299 R4 2.87755 0.00045 0.00075 0.00091 0.00166 2.87922 R5 2.90654 -0.00002 -0.00077 0.00001 -0.00078 2.90576 R6 2.08586 -0.00001 0.00007 0.00003 0.00010 2.08596 R7 2.88284 0.00016 0.00011 -0.00031 -0.00026 2.88258 R8 2.53873 -0.00013 0.00027 -0.00054 -0.00027 2.53847 R9 2.78157 -0.00002 -0.00008 -0.00009 -0.00018 2.78139 R10 2.78096 0.00005 0.00003 -0.00025 -0.00022 2.78074 R11 2.09391 0.00005 0.00005 0.00009 0.00014 2.09405 R12 2.09620 -0.00026 -0.00015 -0.00045 -0.00060 2.09560 R13 2.92117 0.00005 -0.00026 0.00028 0.00003 2.92120 R14 2.08742 -0.00005 0.00006 -0.00001 0.00005 2.08747 R15 2.09051 -0.00001 0.00010 -0.00008 0.00001 2.09053 R16 2.90943 -0.00008 -0.00014 -0.00022 -0.00032 2.90912 R17 2.08880 -0.00008 0.00023 -0.00006 0.00017 2.08897 R18 2.09294 0.00003 -0.00044 0.00025 -0.00019 2.09275 R19 2.91654 -0.00012 0.00016 0.00009 0.00023 2.91677 R20 2.09080 -0.00005 -0.00112 0.00015 -0.00097 2.08983 R21 2.09006 0.00016 0.00026 0.00046 0.00072 2.09078 R22 2.08592 0.00004 -0.00012 0.00005 -0.00007 2.08585 R23 2.09344 -0.00002 0.00001 -0.00004 -0.00004 2.09341 R24 2.91423 0.00004 -0.00010 -0.00024 -0.00034 2.91389 R25 2.09173 -0.00001 -0.00001 -0.00007 -0.00008 2.09165 R26 2.08902 0.00007 0.00021 0.00001 0.00022 2.08925 R27 2.91000 0.00009 0.00026 -0.00027 0.00000 2.91000 R28 2.09248 -0.00002 -0.00019 -0.00003 -0.00022 2.09226 R29 2.08791 -0.00001 0.00030 -0.00017 0.00014 2.08804 R30 2.92248 0.00013 -0.00006 0.00001 -0.00004 2.92243 R31 2.09164 -0.00006 0.00011 -0.00033 -0.00021 2.09142 R32 2.09613 0.00003 -0.00011 0.00007 -0.00004 2.09609 A1 1.49468 0.00000 -0.00024 0.00002 -0.00024 1.49444 A2 1.95618 0.00003 0.00131 -0.00027 0.00104 1.95722 A3 2.11982 -0.00002 -0.00086 0.00006 -0.00078 2.11905 A4 1.99980 0.00004 0.00280 -0.00051 0.00229 2.00209 A5 1.91768 -0.00005 -0.00157 0.00026 -0.00131 1.91637 A6 1.93719 0.00001 -0.00095 0.00031 -0.00065 1.93654 A7 1.49290 -0.00004 0.00018 -0.00009 0.00009 1.49300 A8 1.94333 -0.00001 0.00015 0.00034 0.00051 1.94384 A9 1.98418 0.00000 -0.00082 -0.00022 -0.00101 1.98316 A10 1.96045 0.00007 0.00050 -0.00009 0.00036 1.96081 A11 1.92811 -0.00009 0.00035 -0.00040 -0.00005 1.92806 A12 1.64873 0.00001 -0.00011 0.00006 -0.00004 1.64869 A13 2.15748 -0.00016 0.00055 -0.00090 -0.00040 2.15708 A14 2.45933 0.00015 -0.00050 0.00125 0.00078 2.46011 A15 1.64683 0.00003 0.00018 0.00002 0.00020 1.64704 A16 2.13944 0.00006 0.00066 0.00016 0.00081 2.14025 A17 2.47852 -0.00009 -0.00043 -0.00022 -0.00065 2.47787 A18 1.94188 -0.00007 0.00053 -0.00080 -0.00024 1.94164 A19 1.92797 0.00000 -0.00016 0.00022 0.00010 1.92807 A20 1.89296 0.00009 -0.00069 0.00008 -0.00070 1.89226 A21 1.84900 0.00005 0.00055 0.00021 0.00074 1.84974 A22 1.92470 -0.00004 -0.00049 0.00024 -0.00021 1.92449 A23 1.92756 -0.00003 0.00029 0.00004 0.00034 1.92791 A24 1.91296 0.00002 0.00004 0.00048 0.00055 1.91350 A25 1.91176 -0.00005 0.00018 -0.00029 -0.00011 1.91165 A26 1.95392 -0.00001 0.00006 -0.00063 -0.00061 1.95331 A27 1.85811 -0.00002 -0.00031 -0.00001 -0.00032 1.85779 A28 1.91607 0.00000 -0.00009 0.00014 0.00006 1.91613 A29 1.90854 0.00005 0.00010 0.00034 0.00045 1.90900 A30 1.91247 0.00002 -0.00073 0.00042 -0.00029 1.91218 A31 1.90234 0.00002 -0.00015 -0.00044 -0.00056 1.90177 A32 1.97501 -0.00001 0.00127 0.00053 0.00172 1.97672 A33 1.85645 -0.00001 0.00074 -0.00039 0.00033 1.85678 A34 1.90782 0.00000 -0.00092 0.00023 -0.00065 1.90717 A35 1.90600 -0.00002 -0.00023 -0.00042 -0.00063 1.90536 A36 1.95409 -0.00004 0.00002 0.00024 0.00019 1.95428 A37 1.90833 0.00008 0.00085 0.00007 0.00097 1.90930 A38 1.93224 -0.00001 -0.00053 -0.00003 -0.00057 1.93167 A39 1.91022 -0.00001 0.00100 0.00041 0.00147 1.91169 A40 1.90822 0.00002 -0.00078 -0.00032 -0.00108 1.90714 A41 1.84764 -0.00004 -0.00056 -0.00040 -0.00102 1.84662 A42 1.93673 0.00001 -0.00021 0.00005 -0.00016 1.93657 A43 1.92675 0.00002 -0.00002 0.00000 -0.00002 1.92674 A44 1.90069 -0.00001 -0.00014 0.00022 0.00007 1.90077 A45 1.85597 0.00000 0.00000 0.00011 0.00011 1.85608 A46 1.92689 0.00001 0.00036 -0.00046 -0.00011 1.92678 A47 1.91667 -0.00002 0.00002 0.00008 0.00010 1.91677 A48 1.90896 0.00003 0.00015 -0.00001 0.00015 1.90911 A49 1.91070 0.00000 -0.00013 -0.00004 -0.00017 1.91054 A50 1.96740 -0.00002 0.00050 0.00000 0.00050 1.96789 A51 1.85418 0.00000 0.00003 0.00010 0.00013 1.85431 A52 1.91023 -0.00001 -0.00018 -0.00007 -0.00025 1.90998 A53 1.90893 0.00000 -0.00040 0.00002 -0.00038 1.90855 A54 1.90663 -0.00001 0.00005 -0.00002 0.00002 1.90665 A55 1.91393 -0.00001 -0.00039 -0.00004 -0.00043 1.91350 A56 1.97084 0.00002 0.00032 -0.00029 0.00004 1.97088 A57 1.85779 0.00000 -0.00003 0.00010 0.00006 1.85785 A58 1.90047 0.00001 0.00017 0.00007 0.00023 1.90070 A59 1.91071 0.00000 -0.00013 0.00021 0.00008 1.91079 A60 1.88523 0.00001 -0.00012 -0.00025 -0.00037 1.88486 A61 1.95257 0.00000 -0.00003 0.00001 -0.00001 1.95255 A62 1.92492 -0.00002 0.00019 -0.00010 0.00009 1.92500 A63 1.92372 0.00002 0.00027 0.00011 0.00037 1.92409 A64 1.92248 0.00000 0.00002 0.00014 0.00016 1.92264 A65 1.85529 -0.00001 -0.00032 0.00010 -0.00022 1.85508 A66 3.45335 0.00004 0.00068 -0.00018 0.00046 3.45381 A67 2.13379 0.00009 -0.00040 0.00049 0.00009 2.13388 D1 0.00570 -0.00003 -0.00018 -0.00072 -0.00088 0.00482 D2 -1.97891 -0.00001 0.00062 -0.00048 0.00013 -1.97878 D3 2.00912 0.00002 0.00289 -0.00130 0.00162 2.01073 D4 0.02451 0.00003 0.00368 -0.00106 0.00263 0.02714 D5 -1.92592 0.00004 0.00195 -0.00104 0.00093 -1.92498 D6 2.37266 0.00005 0.00275 -0.00080 0.00195 2.37461 D7 -0.00652 0.00003 0.00021 0.00082 0.00101 -0.00551 D8 -2.98474 0.00004 -0.00147 0.00100 -0.00048 -2.98521 D9 -1.96679 -0.00001 -0.00141 0.00117 -0.00027 -1.96705 D10 1.33819 0.00001 -0.00309 0.00134 -0.00176 1.33643 D11 2.12164 0.00000 -0.00102 0.00093 -0.00009 2.12155 D12 -0.85657 0.00001 -0.00269 0.00111 -0.00158 -0.85815 D13 0.26099 -0.00008 -0.00907 -0.00848 -0.01763 0.24337 D14 -2.34614 -0.00006 -0.01278 -0.00983 -0.02254 -2.36868 D15 2.13438 -0.00003 -0.01087 -0.00902 -0.01990 2.11447 D16 2.52467 -0.00003 -0.00493 -0.00956 -0.01458 2.51009 D17 -0.08247 0.00000 -0.00864 -0.01091 -0.01949 -0.10196 D18 -1.88514 0.00002 -0.00673 -0.01010 -0.01686 -1.90199 D19 -1.66669 -0.00003 -0.00733 -0.00874 -0.01615 -1.68284 D20 2.00936 -0.00001 -0.01104 -0.01009 -0.02106 1.98831 D21 0.20670 0.00002 -0.00913 -0.00928 -0.01842 0.18827 D22 -1.57817 -0.00005 0.00038 -0.00179 -0.00141 -1.57957 D23 0.47501 -0.00003 0.00024 -0.00162 -0.00138 0.47363 D24 2.58054 -0.00006 0.00017 -0.00139 -0.00122 2.57932 D25 3.00752 0.00000 0.00211 -0.00200 0.00011 3.00763 D26 -1.22249 0.00002 0.00197 -0.00183 0.00013 -1.22235 D27 0.88305 -0.00001 0.00189 -0.00160 0.00029 0.88334 D28 0.77754 -0.00002 0.00036 -0.00176 -0.00141 0.77614 D29 2.83072 0.00000 0.00022 -0.00159 -0.00138 2.82934 D30 -1.34693 -0.00003 0.00014 -0.00136 -0.00122 -1.34815 D31 -0.00652 0.00003 0.00021 0.00083 0.00101 -0.00551 D32 2.97207 0.00007 -0.00017 0.00288 0.00269 2.97476 D33 1.93729 0.00000 0.00038 0.00114 0.00152 1.93881 D34 -1.36730 0.00004 0.00001 0.00320 0.00320 -1.36410 D35 -2.14031 -0.00006 0.00060 0.00033 0.00092 -2.13939 D36 0.83828 -0.00002 0.00023 0.00239 0.00260 0.84088 D37 -0.24155 -0.00004 -0.01041 -0.00848 -0.01886 -0.26042 D38 -2.36153 -0.00005 -0.01226 -0.00921 -0.02151 -2.38304 D39 1.89264 -0.00004 -0.01178 -0.00874 -0.02052 1.87211 D40 1.99397 -0.00005 -0.01082 -0.00917 -0.01997 1.97400 D41 -0.12601 -0.00006 -0.01268 -0.00990 -0.02262 -0.14863 D42 -2.15503 -0.00005 -0.01220 -0.00943 -0.02163 -2.17666 D43 0.00670 -0.00003 -0.00021 -0.00085 -0.00104 0.00567 D44 2.92375 -0.00001 0.00234 -0.00101 0.00133 2.92508 D45 -2.91889 -0.00002 0.00008 -0.00312 -0.00301 -2.92190 D46 -0.00185 0.00000 0.00262 -0.00328 -0.00064 -0.00249 D47 1.73948 0.00001 0.00902 0.00485 0.01385 1.75332 D48 -2.49521 0.00002 0.00993 0.00475 0.01468 -2.48053 D49 -0.38042 0.00004 0.00975 0.00500 0.01472 -0.36570 D50 -1.66159 0.00002 0.00857 0.00776 0.01630 -1.64529 D51 0.38691 0.00003 0.00949 0.00766 0.01714 0.40405 D52 2.50169 0.00005 0.00930 0.00791 0.01718 2.51887 D53 0.79039 0.00002 0.00093 0.00053 0.00145 0.79184 D54 2.91065 0.00005 0.00116 0.00050 0.00165 2.91230 D55 -1.31145 0.00003 0.00086 0.00057 0.00143 -1.31002 D56 -2.08457 0.00001 -0.00201 0.00075 -0.00125 -2.08582 D57 0.03568 0.00004 -0.00178 0.00072 -0.00104 0.03464 D58 2.09677 0.00002 -0.00207 0.00079 -0.00126 2.09551 D59 -2.70606 -0.00005 -0.00881 -0.00568 -0.01448 -2.72055 D60 1.54451 -0.00001 -0.00856 -0.00578 -0.01434 1.53017 D61 -0.57559 -0.00003 -0.00885 -0.00559 -0.01443 -0.59003 D62 1.44670 0.00001 -0.00871 -0.00490 -0.01361 1.43309 D63 -0.58591 0.00004 -0.00847 -0.00500 -0.01347 -0.59938 D64 -2.70601 0.00002 -0.00876 -0.00481 -0.01356 -2.71957 D65 -0.59103 -0.00001 -0.00926 -0.00532 -0.01459 -0.60562 D66 -2.62364 0.00002 -0.00901 -0.00542 -0.01445 -2.63809 D67 1.53944 0.00000 -0.00930 -0.00523 -0.01454 1.52490 D68 -3.01276 0.00006 -0.00158 0.00081 -0.00080 -3.01356 D69 -0.98780 0.00007 -0.00119 0.00032 -0.00088 -0.98867 D70 1.13648 0.00005 -0.00074 -0.00017 -0.00094 1.13554 D71 -0.88407 0.00008 -0.00155 0.00108 -0.00048 -0.88454 D72 1.14090 0.00009 -0.00116 0.00060 -0.00055 1.14034 D73 -3.01801 0.00008 -0.00070 0.00011 -0.00061 -3.01862 D74 1.14847 0.00009 -0.00191 0.00135 -0.00057 1.14790 D75 -3.10975 0.00010 -0.00152 0.00087 -0.00064 -3.11040 D76 -0.98547 0.00009 -0.00107 0.00038 -0.00071 -0.98618 D77 -0.65135 -0.00004 0.01110 0.00742 0.01848 -0.63287 D78 1.46754 0.00003 0.01287 0.00795 0.02084 1.48838 D79 -2.79918 -0.00002 0.01232 0.00752 0.01984 -2.77935 D80 -2.78788 -0.00005 0.01183 0.00634 0.01814 -2.76974 D81 -0.66899 0.00001 0.01360 0.00687 0.02050 -0.64849 D82 1.34747 -0.00003 0.01305 0.00644 0.01950 1.36697 D83 1.47088 -0.00003 0.01160 0.00691 0.01846 1.48933 D84 -2.69342 0.00004 0.01336 0.00744 0.02082 -2.67260 D85 -0.67696 -0.00001 0.01282 0.00701 0.01982 -0.65714 D86 1.10675 0.00000 -0.00016 0.00050 0.00034 1.10709 D87 3.13174 0.00001 -0.00011 0.00060 0.00049 3.13223 D88 -1.02256 0.00001 -0.00038 0.00060 0.00021 -1.02234 D89 -1.02370 -0.00001 -0.00003 0.00059 0.00055 -1.02315 D90 1.00130 0.00001 0.00001 0.00069 0.00070 1.00200 D91 3.13018 0.00000 -0.00026 0.00069 0.00043 3.13061 D92 -3.06472 0.00000 -0.00025 0.00068 0.00042 -3.06429 D93 -1.03972 0.00001 -0.00021 0.00078 0.00057 -1.03915 D94 1.08917 0.00000 -0.00048 0.00078 0.00030 1.08946 D95 -1.11323 0.00001 -0.00242 0.00126 -0.00116 -1.11439 D96 3.14013 0.00002 -0.00219 0.00118 -0.00101 3.13912 D97 1.00428 0.00002 -0.00197 0.00114 -0.00083 1.00345 D98 3.04137 -0.00001 -0.00283 0.00132 -0.00151 3.03986 D99 1.01154 0.00001 -0.00260 0.00124 -0.00135 1.01019 D100 -1.12431 0.00000 -0.00237 0.00120 -0.00117 -1.12548 D101 1.01666 0.00000 -0.00254 0.00123 -0.00131 1.01535 D102 -1.01317 0.00001 -0.00231 0.00115 -0.00116 -1.01433 D103 3.13416 0.00001 -0.00208 0.00111 -0.00098 3.13319 D104 -0.81663 0.00001 0.00206 -0.00150 0.00057 -0.81606 D105 -2.95466 -0.00001 0.00201 -0.00142 0.00060 -2.95406 D106 1.28675 -0.00001 0.00223 -0.00169 0.00054 1.28728 D107 1.30436 0.00001 0.00245 -0.00166 0.00079 1.30515 D108 -0.83366 -0.00001 0.00240 -0.00159 0.00081 -0.83285 D109 -2.87545 -0.00001 0.00261 -0.00186 0.00076 -2.87469 D110 -2.95428 0.00002 0.00243 -0.00140 0.00103 -2.95324 D111 1.19088 0.00000 0.00238 -0.00132 0.00106 1.19194 D112 -0.85091 0.00000 0.00260 -0.00159 0.00100 -0.84990 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000059 0.000300 YES Maximum Displacement 0.052996 0.001800 NO RMS Displacement 0.010314 0.001200 NO Predicted change in Energy=-6.624084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719468 -0.813493 -0.911461 2 6 0 0.852355 -0.657000 -0.950909 3 6 0 0.589069 0.839765 -0.716847 4 6 0 -0.747487 0.707937 -0.690592 5 1 0 -1.128247 -1.146193 -1.879558 6 1 0 1.254201 -0.883995 -1.953636 7 6 0 1.647892 1.814243 -0.407611 8 1 0 1.935151 2.394124 -1.307142 9 1 0 1.287057 2.557273 0.332296 10 6 0 2.869912 1.047802 0.148124 11 1 0 3.479981 1.724621 0.772598 12 1 0 3.517023 0.726300 -0.689547 13 6 0 2.450174 -0.183654 0.971050 14 1 0 3.339691 -0.624706 1.457075 15 1 0 1.776970 0.141803 1.787926 16 6 0 1.740164 -1.265653 0.129911 17 1 0 2.495119 -1.921991 -0.341533 18 1 0 1.148867 -1.918803 0.799145 19 6 0 -1.418764 -1.515949 0.245668 20 1 0 -1.531034 -2.595060 0.042563 21 1 0 -0.813229 -1.433970 1.169676 22 6 0 -2.798772 -0.864034 0.465295 23 1 0 -3.425896 -1.019914 -0.433338 24 1 0 -3.318681 -1.373507 1.297426 25 6 0 -2.704119 0.642664 0.768959 26 1 0 -2.165746 0.789043 1.725288 27 1 0 -3.718249 1.056559 0.914333 28 6 0 -1.977442 1.436473 -0.341639 29 1 0 -1.763182 2.466581 0.001621 30 1 0 -2.631914 1.534975 -1.231751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580086 0.000000 3 C 2.117406 1.537664 0.000000 4 C 1.537634 2.119036 1.343298 0.000000 5 H 1.102271 2.241536 2.871428 2.235267 0.000000 6 H 2.233040 1.103842 2.223375 2.852417 2.397977 7 C 3.572569 2.652375 1.471849 2.653645 4.317147 8 H 4.182388 3.257100 2.139255 3.227987 4.716557 9 H 4.115233 3.488142 2.130193 2.933549 4.943850 10 C 4.179807 2.860902 2.448203 3.728877 4.991030 11 H 5.187817 3.942970 3.370280 4.587598 6.042455 12 H 4.513099 3.013683 2.930279 4.264550 5.147902 13 C 3.739944 2.543818 2.712950 3.712280 4.675205 14 H 4.703443 3.462120 3.799544 4.805563 5.600673 15 H 3.798879 2.999036 2.858697 3.582797 4.852799 16 C 2.709002 1.525397 2.544564 3.279739 3.504285 17 H 3.447776 2.161068 3.376564 4.189613 4.012003 18 H 2.763794 2.177787 3.197077 3.565843 3.599670 19 C 1.523617 2.706949 3.241484 2.504569 2.176627 20 H 2.177793 3.228561 4.107258 3.472932 2.440492 21 H 2.173687 2.806196 3.270364 2.837725 3.078941 22 C 2.494297 3.921636 3.972136 2.831067 2.892853 23 H 2.756078 4.324699 4.433817 3.197738 2.717846 24 H 3.456690 4.792279 4.922030 3.859490 3.865604 25 C 2.980444 4.158796 3.618226 2.441917 3.563429 26 H 3.407681 4.285091 3.681794 2.802590 4.220954 27 H 3.977852 5.225498 4.610937 3.394517 4.400687 28 C 2.639989 3.572337 2.661545 1.471504 3.123538 29 H 3.561172 4.183910 2.948866 2.145606 4.122392 30 H 3.045543 4.125985 3.335142 2.127888 3.141548 6 7 8 9 10 6 H 0.000000 7 C 3.134593 0.000000 8 H 3.409943 1.108122 0.000000 9 H 4.131452 1.108945 1.770424 0.000000 10 C 3.280207 1.545835 2.191839 2.194961 0.000000 11 H 4.380791 2.181163 2.675827 2.386648 1.104643 12 H 3.051448 2.180999 2.380206 3.060943 1.106259 13 C 3.236452 2.556551 3.478555 3.045247 1.539438 14 H 4.006177 3.505383 4.327466 3.950117 2.175162 15 H 3.914695 2.762987 3.831111 2.862405 2.168941 16 C 2.173244 3.127811 3.936636 3.855001 2.574633 17 H 2.283898 3.831658 4.458117 4.687991 3.033134 18 H 2.942741 3.954859 4.863745 4.502477 3.490926 19 C 3.518671 4.573984 5.380393 4.890819 4.997507 20 H 3.830155 5.454372 6.223190 5.879806 5.714010 21 H 3.785739 4.369878 5.323769 4.587202 4.557224 22 C 4.719981 5.263835 6.013913 5.330763 5.990801 23 H 4.922712 5.811750 6.415607 5.966104 6.652123 24 H 5.632075 6.142943 6.970048 6.131503 6.744058 25 C 5.040983 4.657995 5.375931 4.448133 5.623112 26 H 5.294297 4.488221 5.346894 4.121761 5.283205 27 H 6.059394 5.578270 6.219723 5.257756 6.632572 28 C 4.292625 3.645561 4.142183 3.516723 4.887512 29 H 4.914671 3.496919 3.923745 3.069451 4.847675 30 H 4.634050 4.367372 4.647784 4.341621 5.693108 11 12 13 14 15 11 H 0.000000 12 H 1.770843 0.000000 13 C 2.177475 2.173422 0.000000 14 H 2.451026 2.542568 1.105435 0.000000 15 H 2.537016 3.083390 1.107435 1.771749 0.000000 16 C 3.518771 2.792242 1.543487 2.175009 2.175156 17 H 3.938149 2.859868 2.178694 2.373023 3.051160 18 H 4.325429 3.849796 2.175705 2.628168 2.370295 19 C 5.897173 5.501300 4.155704 4.990462 3.916557 20 H 6.656040 6.086895 4.746260 5.441240 4.634609 21 H 5.344719 5.184068 3.500364 4.240784 3.094257 22 C 6.798405 6.614536 5.316968 6.222671 4.868108 23 H 7.528472 7.163731 6.099167 7.035838 5.775242 24 H 7.489703 7.421866 5.899319 6.702246 5.338765 25 C 6.278036 6.390371 5.224020 6.213483 4.622695 26 H 5.801479 6.174887 4.777211 5.690384 3.995980 27 H 7.230554 7.418265 6.292121 7.275695 5.638916 28 C 5.577457 5.551084 4.894053 5.979610 4.506310 29 H 5.351231 5.602397 5.071086 6.141149 4.596537 30 H 6.434954 6.225541 5.799451 6.895946 5.522466 16 17 18 19 20 16 C 0.000000 17 H 1.105891 0.000000 18 H 1.106395 1.764526 0.000000 19 C 3.170942 3.978462 2.657321 0.000000 20 H 3.532094 4.100056 2.865590 1.103783 0.000000 21 H 2.762112 3.669753 2.054794 1.107783 1.770242 22 C 4.568996 5.458528 4.099738 1.541964 2.186851 23 H 5.202481 5.990041 4.822393 2.176162 2.509595 24 H 5.192941 6.065253 4.528203 2.176274 2.502510 25 C 4.878699 5.902773 4.626827 2.566239 3.519466 26 H 4.692882 5.774524 4.379136 2.839058 3.832307 27 H 5.983499 7.003921 5.705687 3.514619 4.344907 28 C 4.620004 5.593128 4.725788 3.061674 4.074328 29 H 5.120495 6.124577 5.324253 4.004839 5.067128 30 H 5.367746 6.247365 5.508849 3.600366 4.460157 21 22 23 24 25 21 H 0.000000 22 C 2.182512 0.000000 23 H 3.093076 1.106853 0.000000 24 H 2.509435 1.105581 1.769764 0.000000 25 C 2.836978 1.539906 2.175005 2.172996 0.000000 26 H 2.660788 2.172779 3.085445 2.487760 1.107174 27 H 3.834980 2.176178 2.492675 2.492315 1.104944 28 C 3.446578 2.572558 2.853115 3.518727 1.546486 29 H 4.181036 3.518585 3.887089 4.341079 2.191083 30 H 4.229550 2.943306 2.792012 3.915054 2.191865 26 27 28 29 30 26 H 0.000000 27 H 1.771857 0.000000 28 C 2.174122 2.179955 0.000000 29 H 2.438692 2.577497 1.106733 0.000000 30 H 3.085094 2.452485 1.109205 1.773074 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 -0.778334 -0.701751 -0.963578 2 6 0 0.801607 -0.722636 -0.968311 3 6 0 0.702858 0.754977 -0.554406 4 6 0 -0.640290 0.774844 -0.557461 5 1 0 -1.198975 -0.865710 -1.969152 6 1 0 1.198926 -0.870988 -1.987427 7 6 0 1.856954 1.557126 -0.117418 8 1 0 2.228745 2.204979 -0.935948 9 1 0 1.564605 2.241437 0.704780 10 6 0 2.971578 0.594166 0.351545 11 1 0 3.638981 1.116012 1.060407 12 1 0 3.598015 0.304552 -0.513041 13 6 0 2.396721 -0.671697 1.012605 14 1 0 3.219280 -1.267306 1.449221 15 1 0 1.745299 -0.372676 1.856789 16 6 0 1.589588 -1.555363 0.037914 17 1 0 2.276861 -2.231844 -0.503405 18 1 0 0.912967 -2.212749 0.615961 19 6 0 -1.579296 -1.454495 0.091526 20 1 0 -1.807379 -2.481048 -0.243890 21 1 0 -0.990357 -1.554935 1.024396 22 6 0 -2.882037 -0.680302 0.376382 23 1 0 -3.501332 -0.653331 -0.540608 24 1 0 -3.475430 -1.223930 1.134447 25 6 0 -2.625744 0.757690 0.864031 26 1 0 -2.097043 0.724524 1.836250 27 1 0 -3.590044 1.264297 1.049441 28 6 0 -1.788408 1.591737 -0.133393 29 1 0 -1.467828 2.541316 0.336060 30 1 0 -2.406464 1.871630 -1.010890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7458955 0.7081463 0.5993232 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 419.6639927745 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000396 -0.000415 -0.000174 Ang= -0.07 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) = 0.838448790705E-02 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 0.000057146 -0.000112277 -0.000034607 2 6 -0.000134563 -0.000105339 -0.000056082 3 6 -0.000219250 0.000241064 0.000319955 4 6 -0.000029851 0.000006751 -0.000398715 5 1 0.000025035 0.000053412 -0.000058154 6 1 0.000059207 0.000022301 0.000010540 7 6 0.000116300 0.000040309 0.000076723 8 1 -0.000014662 0.000006182 -0.000035257 9 1 0.000079723 -0.000094727 -0.000050340 10 6 0.000082305 0.000028491 0.000136144 11 1 0.000056964 -0.000078080 -0.000094222 12 1 -0.000115380 0.000019140 -0.000093838 13 6 0.000218408 -0.000086174 -0.000185766 14 1 -0.000132910 0.000119068 0.000118017 15 1 -0.000123420 -0.000016165 0.000009414 16 6 0.000161530 0.000104203 0.000073755 17 1 0.000098173 -0.000122266 -0.000000500 18 1 -0.000042361 -0.000042459 0.000069508 19 6 0.000052795 -0.000050831 0.000078677 20 1 -0.000016039 -0.000030807 -0.000031421 21 1 0.000017418 -0.000003617 -0.000027504 22 6 -0.000069780 -0.000046779 -0.000011690 23 1 -0.000006024 -0.000008226 -0.000010164 24 1 -0.000029069 -0.000017422 0.000010622 25 6 -0.000112911 0.000056159 0.000076328 26 1 0.000025467 0.000009266 0.000019971 27 1 0.000038842 0.000000987 0.000022653 28 6 0.000016761 0.000134317 0.000129505 29 1 -0.000022421 0.000011638 -0.000029207 30 1 -0.000037433 -0.000038120 -0.000034346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398715 RMS 0.000097266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223559 RMS 0.000046993 Search for a local minimum. Step number 18 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -1.02D-05 DEPred=-6.62D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D+00 3.3739D-01 Trust test= 1.54D+00 RLast= 1.12D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00042 0.00331 0.00562 0.00595 0.00846 Eigenvalues --- 0.01291 0.01484 0.01852 0.02295 0.02563 Eigenvalues --- 0.02786 0.02856 0.03398 0.03444 0.03690 Eigenvalues --- 0.04023 0.04108 0.04374 0.04678 0.04831 Eigenvalues --- 0.05010 0.05355 0.05417 0.05528 0.05612 Eigenvalues --- 0.05847 0.06048 0.06240 0.06527 0.06572 Eigenvalues --- 0.07230 0.07779 0.08242 0.08255 0.08351 Eigenvalues --- 0.08390 0.08653 0.08943 0.09007 0.09056 Eigenvalues --- 0.09183 0.10128 0.10367 0.11791 0.12185 Eigenvalues --- 0.12268 0.14859 0.15830 0.17013 0.18038 Eigenvalues --- 0.19849 0.21108 0.22398 0.23914 0.25680 Eigenvalues --- 0.26245 0.27053 0.28156 0.28546 0.28714 Eigenvalues --- 0.29811 0.30984 0.31568 0.31666 0.32108 Eigenvalues --- 0.32144 0.32296 0.32385 0.32460 0.32603 Eigenvalues --- 0.32658 0.32896 0.33272 0.33460 0.34052 Eigenvalues --- 0.34473 0.34553 0.35089 0.35273 0.36260 Eigenvalues --- 0.38223 0.38337 0.43962 0.54324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.32345909D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11280 -1.08806 -0.46422 0.54256 -0.10308 Iteration 1 RMS(Cart)= 0.01107637 RMS(Int)= 0.00007132 Iteration 2 RMS(Cart)= 0.00009780 RMS(Int)= 0.00000831 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98593 0.00002 -0.00008 -0.00009 -0.00017 2.98576 R2 2.90571 0.00010 -0.00020 0.00033 0.00014 2.90584 R3 2.08299 0.00003 -0.00101 0.00033 -0.00067 2.08231 R4 2.87922 0.00007 0.00113 -0.00053 0.00060 2.87982 R5 2.90576 0.00017 0.00015 0.00023 0.00038 2.90614 R6 2.08596 0.00001 0.00015 0.00002 0.00018 2.08614 R7 2.88258 0.00019 -0.00028 0.00059 0.00028 2.88286 R8 2.53847 0.00006 -0.00024 0.00025 0.00002 2.53848 R9 2.78139 0.00009 0.00032 -0.00008 0.00025 2.78164 R10 2.78074 0.00014 -0.00015 0.00039 0.00024 2.78098 R11 2.09405 0.00003 0.00024 -0.00003 0.00022 2.09427 R12 2.09560 -0.00012 -0.00101 0.00021 -0.00079 2.09481 R13 2.92120 0.00000 0.00030 -0.00038 -0.00007 2.92113 R14 2.08747 -0.00007 -0.00005 -0.00017 -0.00022 2.08725 R15 2.09053 0.00000 -0.00006 0.00007 0.00001 2.09054 R16 2.90912 -0.00001 -0.00054 0.00016 -0.00038 2.90874 R17 2.08897 -0.00010 0.00004 -0.00027 -0.00024 2.08873 R18 2.09275 0.00008 0.00003 0.00019 0.00022 2.09297 R19 2.91677 -0.00006 0.00026 -0.00017 0.00008 2.91685 R20 2.08983 0.00014 -0.00050 0.00021 -0.00029 2.08954 R21 2.09078 0.00009 0.00083 -0.00002 0.00082 2.09160 R22 2.08585 0.00004 -0.00008 0.00009 0.00002 2.08586 R23 2.09341 -0.00001 -0.00019 0.00007 -0.00012 2.09328 R24 2.91389 0.00011 -0.00031 0.00037 0.00005 2.91394 R25 2.09165 0.00001 -0.00012 0.00011 -0.00001 2.09164 R26 2.08925 0.00003 0.00022 -0.00001 0.00022 2.08946 R27 2.91000 0.00012 -0.00002 0.00035 0.00032 2.91033 R28 2.09226 0.00003 -0.00017 0.00011 -0.00005 2.09220 R29 2.08804 -0.00003 -0.00002 -0.00002 -0.00004 2.08800 R30 2.92243 0.00012 -0.00009 0.00021 0.00012 2.92256 R31 2.09142 0.00000 -0.00031 0.00029 -0.00002 2.09140 R32 2.09609 0.00005 0.00009 0.00003 0.00011 2.09621 A1 1.49444 0.00003 -0.00002 0.00007 0.00005 1.49448 A2 1.95722 -0.00001 0.00063 -0.00008 0.00055 1.95777 A3 2.11905 -0.00001 -0.00072 -0.00010 -0.00081 2.11824 A4 2.00209 -0.00002 0.00162 -0.00071 0.00091 2.00301 A5 1.91637 -0.00001 -0.00077 0.00057 -0.00020 1.91617 A6 1.93654 0.00002 -0.00045 0.00016 -0.00029 1.93625 A7 1.49300 -0.00001 -0.00003 0.00006 0.00004 1.49303 A8 1.94384 -0.00001 0.00070 0.00017 0.00088 1.94472 A9 1.98316 0.00001 -0.00095 0.00007 -0.00088 1.98229 A10 1.96081 0.00003 0.00001 -0.00013 -0.00014 1.96067 A11 1.92806 -0.00005 -0.00068 0.00051 -0.00016 1.92790 A12 1.64869 -0.00002 -0.00010 -0.00002 -0.00012 1.64856 A13 2.15708 -0.00020 -0.00120 -0.00061 -0.00182 2.15526 A14 2.46011 0.00022 0.00190 0.00080 0.00270 2.46282 A15 1.64704 0.00000 0.00016 -0.00011 0.00005 1.64709 A16 2.14025 0.00002 0.00076 -0.00011 0.00066 2.14091 A17 2.47787 -0.00002 -0.00075 -0.00001 -0.00076 2.47711 A18 1.94164 -0.00006 -0.00100 0.00043 -0.00057 1.94106 A19 1.92807 0.00000 0.00090 -0.00024 0.00066 1.92873 A20 1.89226 0.00010 -0.00053 -0.00026 -0.00078 1.89148 A21 1.84974 0.00002 0.00075 -0.00002 0.00073 1.85047 A22 1.92449 -0.00002 -0.00051 0.00041 -0.00010 1.92439 A23 1.92791 -0.00006 0.00042 -0.00032 0.00010 1.92800 A24 1.91350 -0.00001 0.00074 0.00013 0.00088 1.91438 A25 1.91165 -0.00004 -0.00050 -0.00017 -0.00067 1.91098 A26 1.95331 0.00002 -0.00090 -0.00050 -0.00140 1.95191 A27 1.85779 0.00000 -0.00023 0.00009 -0.00014 1.85765 A28 1.91613 0.00001 0.00022 0.00046 0.00068 1.91681 A29 1.90900 0.00002 0.00070 0.00002 0.00072 1.90972 A30 1.91218 0.00001 0.00020 0.00032 0.00052 1.91270 A31 1.90177 0.00004 -0.00062 -0.00002 -0.00063 1.90114 A32 1.97672 -0.00005 0.00096 0.00006 0.00101 1.97773 A33 1.85678 -0.00004 -0.00008 -0.00034 -0.00042 1.85636 A34 1.90717 0.00003 0.00035 0.00021 0.00057 1.90774 A35 1.90536 0.00000 -0.00088 -0.00027 -0.00114 1.90422 A36 1.95428 0.00001 -0.00010 -0.00023 -0.00034 1.95394 A37 1.90930 0.00005 0.00093 0.00047 0.00141 1.91071 A38 1.93167 -0.00003 -0.00027 -0.00025 -0.00053 1.93114 A39 1.91169 -0.00005 0.00166 -0.00031 0.00137 1.91306 A40 1.90714 0.00002 -0.00114 0.00014 -0.00102 1.90613 A41 1.84662 -0.00001 -0.00110 0.00022 -0.00090 1.84572 A42 1.93657 -0.00002 -0.00047 -0.00013 -0.00059 1.93598 A43 1.92674 -0.00002 -0.00020 -0.00032 -0.00052 1.92621 A44 1.90077 0.00003 0.00026 0.00026 0.00053 1.90130 A45 1.85608 0.00001 0.00037 -0.00013 0.00024 1.85632 A46 1.92678 -0.00001 -0.00029 0.00011 -0.00018 1.92660 A47 1.91677 0.00001 0.00033 0.00019 0.00052 1.91730 A48 1.90911 0.00000 0.00011 -0.00012 -0.00001 1.90909 A49 1.91054 0.00000 -0.00015 0.00008 -0.00007 1.91047 A50 1.96789 0.00000 0.00038 0.00001 0.00039 1.96828 A51 1.85431 -0.00001 0.00013 -0.00014 -0.00001 1.85430 A52 1.90998 0.00000 -0.00021 0.00004 -0.00018 1.90981 A53 1.90855 0.00000 -0.00027 0.00013 -0.00014 1.90840 A54 1.90665 0.00001 0.00006 0.00011 0.00017 1.90683 A55 1.91350 0.00001 -0.00019 0.00026 0.00007 1.91357 A56 1.97088 -0.00001 -0.00040 -0.00016 -0.00055 1.97033 A57 1.85785 -0.00001 0.00012 -0.00007 0.00005 1.85790 A58 1.90070 -0.00001 0.00019 -0.00014 0.00005 1.90075 A59 1.91079 0.00001 0.00024 0.00000 0.00024 1.91103 A60 1.88486 -0.00001 -0.00068 -0.00004 -0.00071 1.88414 A61 1.95255 0.00001 0.00022 0.00020 0.00042 1.95297 A62 1.92500 0.00000 -0.00002 0.00002 0.00000 1.92501 A63 1.92409 0.00000 0.00048 0.00003 0.00051 1.92460 A64 1.92264 0.00000 0.00010 -0.00026 -0.00016 1.92247 A65 1.85508 0.00000 -0.00007 0.00004 -0.00003 1.85504 A66 3.45381 0.00002 -0.00002 -0.00007 -0.00011 3.45370 A67 2.13388 0.00006 0.00104 -0.00087 0.00016 2.13404 D1 0.00482 0.00001 -0.00105 0.00010 -0.00095 0.00387 D2 -1.97878 0.00000 -0.00007 -0.00002 -0.00009 -1.97887 D3 2.01073 0.00000 0.00077 -0.00066 0.00012 2.01086 D4 0.02714 -0.00001 0.00175 -0.00077 0.00097 0.02811 D5 -1.92498 0.00000 -0.00003 -0.00060 -0.00062 -1.92560 D6 2.37461 0.00000 0.00095 -0.00072 0.00023 2.37484 D7 -0.00551 -0.00001 0.00120 -0.00011 0.00108 -0.00443 D8 -2.98521 0.00002 0.00053 0.00090 0.00142 -2.98379 D9 -1.96705 -0.00001 0.00034 0.00002 0.00036 -1.96670 D10 1.33643 0.00002 -0.00033 0.00103 0.00069 1.33713 D11 2.12155 -0.00001 0.00032 -0.00011 0.00021 2.12175 D12 -0.85815 0.00002 -0.00035 0.00090 0.00054 -0.85761 D13 0.24337 -0.00005 -0.01485 -0.00541 -0.02030 0.22306 D14 -2.36868 -0.00002 -0.01843 -0.00615 -0.02456 -2.39323 D15 2.11447 -0.00002 -0.01660 -0.00577 -0.02236 2.09211 D16 2.51009 -0.00005 -0.01312 -0.00587 -0.01902 2.49106 D17 -0.10196 -0.00002 -0.01669 -0.00661 -0.02328 -0.12523 D18 -1.90199 -0.00002 -0.01486 -0.00623 -0.02108 -1.92308 D19 -1.68284 -0.00005 -0.01398 -0.00591 -0.01994 -1.70277 D20 1.98831 -0.00002 -0.01756 -0.00666 -0.02419 1.96412 D21 0.18827 -0.00001 -0.01573 -0.00627 -0.02200 0.16627 D22 -1.57957 0.00000 -0.00246 -0.00032 -0.00278 -1.58236 D23 0.47363 -0.00001 -0.00242 -0.00076 -0.00318 0.47045 D24 2.57932 0.00001 -0.00197 -0.00055 -0.00253 2.57680 D25 3.00763 -0.00002 -0.00162 -0.00074 -0.00235 3.00527 D26 -1.22235 -0.00003 -0.00158 -0.00118 -0.00276 -1.22511 D27 0.88334 -0.00002 -0.00113 -0.00097 -0.00210 0.88124 D28 0.77614 0.00000 -0.00282 -0.00036 -0.00318 0.77296 D29 2.82934 -0.00001 -0.00278 -0.00080 -0.00358 2.82576 D30 -1.34815 0.00000 -0.00233 -0.00059 -0.00292 -1.35107 D31 -0.00551 -0.00001 0.00120 -0.00011 0.00108 -0.00443 D32 2.97476 0.00005 0.00424 0.00077 0.00500 2.97976 D33 1.93881 -0.00002 0.00187 0.00011 0.00199 1.94080 D34 -1.36410 0.00004 0.00492 0.00099 0.00590 -1.35820 D35 -2.13939 -0.00006 0.00016 0.00076 0.00092 -2.13848 D36 0.84088 0.00000 0.00320 0.00164 0.00483 0.84571 D37 -0.26042 -0.00003 -0.01460 -0.00615 -0.02072 -0.28114 D38 -2.38304 -0.00001 -0.01727 -0.00592 -0.02320 -2.40625 D39 1.87211 -0.00001 -0.01633 -0.00631 -0.02264 1.84947 D40 1.97400 -0.00005 -0.01642 -0.00574 -0.02214 1.95186 D41 -0.14863 -0.00002 -0.01909 -0.00552 -0.02462 -0.17325 D42 -2.17666 -0.00003 -0.01815 -0.00591 -0.02406 -2.20072 D43 0.00567 0.00001 -0.00123 0.00011 -0.00111 0.00455 D44 2.92508 -0.00003 0.00002 -0.00129 -0.00127 2.92382 D45 -2.92190 0.00001 -0.00462 -0.00076 -0.00537 -2.92728 D46 -0.00249 -0.00002 -0.00336 -0.00217 -0.00553 -0.00802 D47 1.75332 0.00001 0.00841 0.00499 0.01339 1.76672 D48 -2.48053 0.00000 0.00929 0.00508 0.01437 -2.46616 D49 -0.36570 -0.00001 0.01003 0.00438 0.01439 -0.35131 D50 -1.64529 0.00003 0.01271 0.00615 0.01885 -1.62644 D51 0.40405 0.00003 0.01359 0.00624 0.01983 0.42387 D52 2.51887 0.00002 0.01433 0.00554 0.01985 2.53872 D53 0.79184 0.00000 0.00170 -0.00014 0.00157 0.79340 D54 2.91230 0.00000 0.00198 0.00000 0.00198 2.91428 D55 -1.31002 0.00001 0.00202 0.00019 0.00221 -1.30782 D56 -2.08582 0.00004 0.00033 0.00153 0.00186 -2.08396 D57 0.03464 0.00005 0.00061 0.00167 0.00228 0.03692 D58 2.09551 0.00006 0.00064 0.00186 0.00250 2.09801 D59 -2.72055 -0.00003 -0.01096 -0.00563 -0.01659 -2.73714 D60 1.53017 0.00000 -0.01082 -0.00571 -0.01654 1.51363 D61 -0.59003 -0.00001 -0.01076 -0.00529 -0.01606 -0.60608 D62 1.43309 -0.00002 -0.00907 -0.00625 -0.01532 1.41777 D63 -0.59938 0.00001 -0.00893 -0.00633 -0.01526 -0.61464 D64 -2.71957 0.00000 -0.00887 -0.00591 -0.01478 -2.73435 D65 -0.60562 0.00000 -0.00993 -0.00628 -0.01622 -0.62184 D66 -2.63809 0.00003 -0.00979 -0.00637 -0.01616 -2.65425 D67 1.52490 0.00002 -0.00973 -0.00595 -0.01568 1.50922 D68 -3.01356 0.00008 0.00152 0.00172 0.00324 -3.01032 D69 -0.98867 0.00006 0.00118 0.00148 0.00266 -0.98601 D70 1.13554 0.00006 0.00026 0.00117 0.00142 1.13696 D71 -0.88454 0.00008 0.00202 0.00186 0.00388 -0.88066 D72 1.14034 0.00007 0.00168 0.00163 0.00331 1.14365 D73 -3.01862 0.00006 0.00076 0.00131 0.00207 -3.01656 D74 1.14790 0.00010 0.00227 0.00224 0.00452 1.15242 D75 -3.11040 0.00009 0.00193 0.00201 0.00394 -3.10645 D76 -0.98618 0.00008 0.00101 0.00169 0.00270 -0.98348 D77 -0.63287 -0.00003 0.01305 0.00511 0.01815 -0.61472 D78 1.48838 0.00000 0.01531 0.00533 0.02066 1.50904 D79 -2.77935 -0.00002 0.01427 0.00549 0.01977 -2.75957 D80 -2.76974 -0.00004 0.01189 0.00450 0.01637 -2.75337 D81 -0.64849 -0.00001 0.01414 0.00472 0.01888 -0.62961 D82 1.36697 -0.00003 0.01311 0.00488 0.01799 1.38496 D83 1.48933 -0.00002 0.01228 0.00494 0.01720 1.50653 D84 -2.67260 0.00002 0.01453 0.00516 0.01970 -2.65290 D85 -0.65714 -0.00001 0.01350 0.00532 0.01882 -0.63833 D86 1.10709 0.00000 0.00052 0.00052 0.00105 1.10813 D87 3.13223 0.00000 0.00065 0.00033 0.00098 3.13321 D88 -1.02234 0.00000 0.00046 0.00056 0.00102 -1.02133 D89 -1.02315 0.00001 0.00112 0.00044 0.00155 -1.02159 D90 1.00200 0.00000 0.00125 0.00025 0.00149 1.00349 D91 3.13061 0.00001 0.00106 0.00047 0.00152 3.13213 D92 -3.06429 0.00000 0.00065 0.00041 0.00106 -3.06324 D93 -1.03915 -0.00001 0.00077 0.00022 0.00099 -1.03815 D94 1.08946 -0.00001 0.00058 0.00044 0.00103 1.09049 D95 -1.11439 0.00001 0.00056 0.00051 0.00108 -1.11331 D96 3.13912 0.00000 0.00049 0.00039 0.00088 3.14000 D97 1.00345 0.00000 0.00059 0.00031 0.00090 1.00435 D98 3.03986 0.00001 0.00032 0.00063 0.00096 3.04082 D99 1.01019 0.00000 0.00025 0.00051 0.00076 1.01095 D100 -1.12548 0.00000 0.00035 0.00043 0.00078 -1.12470 D101 1.01535 0.00001 0.00044 0.00071 0.00115 1.01649 D102 -1.01433 0.00001 0.00037 0.00059 0.00096 -1.01338 D103 3.13319 0.00000 0.00047 0.00050 0.00097 3.13416 D104 -0.81606 0.00000 -0.00106 -0.00062 -0.00168 -0.81774 D105 -2.95406 -0.00001 -0.00119 -0.00086 -0.00205 -2.95611 D106 1.28728 -0.00001 -0.00144 -0.00077 -0.00221 1.28507 D107 1.30515 0.00000 -0.00110 -0.00068 -0.00178 1.30337 D108 -0.83285 -0.00001 -0.00124 -0.00092 -0.00215 -0.83500 D109 -2.87469 -0.00001 -0.00149 -0.00083 -0.00232 -2.87701 D110 -2.95324 0.00000 -0.00072 -0.00085 -0.00156 -2.95481 D111 1.19194 -0.00002 -0.00085 -0.00108 -0.00193 1.19001 D112 -0.84990 -0.00001 -0.00110 -0.00100 -0.00210 -0.85200 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.050509 0.001800 NO RMS Displacement 0.011062 0.001200 NO Predicted change in Energy=-4.440548D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718368 -0.812460 -0.911747 2 6 0 0.853416 -0.654618 -0.942943 3 6 0 0.587685 0.841901 -0.708760 4 6 0 -0.748832 0.708591 -0.688102 5 1 0 -1.122291 -1.144562 -1.881679 6 1 0 1.261460 -0.879294 -1.943791 7 6 0 1.646820 1.816137 -0.399206 8 1 0 1.924161 2.405451 -1.295857 9 1 0 1.291815 2.550264 0.351699 10 6 0 2.875591 1.046282 0.136456 11 1 0 3.499735 1.721326 0.748611 12 1 0 3.506084 0.720895 -0.712323 13 6 0 2.463877 -0.181605 0.968346 14 1 0 3.358407 -0.624439 1.443132 15 1 0 1.803699 0.148777 1.793987 16 6 0 1.736429 -1.263422 0.141921 17 1 0 2.479527 -1.937572 -0.322822 18 1 0 1.137353 -1.899371 0.821438 19 6 0 -1.422015 -1.517685 0.241471 20 1 0 -1.534311 -2.596050 0.034407 21 1 0 -0.818712 -1.438899 1.167137 22 6 0 -2.802446 -0.865903 0.459030 23 1 0 -3.427399 -1.019889 -0.441434 24 1 0 -3.324500 -1.377051 1.288941 25 6 0 -2.708812 0.640362 0.766011 26 1 0 -2.171938 0.785139 1.723391 27 1 0 -3.723278 1.053660 0.910568 28 6 0 -1.980450 1.436046 -0.342227 29 1 0 -1.768462 2.466374 0.001747 30 1 0 -2.632845 1.533857 -1.234013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579998 0.000000 3 C 2.117519 1.537863 0.000000 4 C 1.537706 2.119075 1.343308 0.000000 5 H 1.101913 2.241581 2.871549 2.235682 0.000000 6 H 2.233675 1.103937 2.223013 2.852965 2.399270 7 C 3.573001 2.651372 1.471981 2.655046 4.316415 8 H 4.181561 3.261145 2.139051 3.223909 4.714515 9 H 4.116436 3.484188 2.130464 2.938909 4.946476 10 C 4.179736 2.854358 2.447586 3.732342 4.985552 11 H 5.193193 3.938207 3.373034 4.597836 6.041098 12 H 4.498549 2.996977 2.920909 4.255003 5.125346 13 C 3.749588 2.543689 2.716678 3.722602 4.680868 14 H 4.711783 3.459660 3.802327 4.815448 5.603708 15 H 3.821753 3.006538 2.867552 3.604105 4.872850 16 C 2.709172 1.525544 2.544731 3.279374 3.504478 17 H 3.440820 2.162119 3.384299 4.190216 4.003997 18 H 2.762066 2.177860 3.187195 3.554979 3.603134 19 C 1.523934 2.706531 3.241833 2.504713 2.176424 20 H 2.177651 3.228872 4.107879 3.472700 2.438844 21 H 2.173535 2.804202 3.270931 2.838751 3.077998 22 C 2.495048 3.921160 3.971563 2.830596 2.894734 23 H 2.757366 4.325542 4.433805 3.197375 2.720913 24 H 3.457414 4.791471 4.921356 3.859102 3.867377 25 C 2.981179 4.157759 3.616968 2.441438 3.565566 26 H 3.407219 4.281939 3.678872 2.801141 4.221615 27 H 3.979035 5.224925 4.609931 3.394429 4.403857 28 C 2.640640 3.572468 2.661329 1.471633 3.125041 29 H 3.562010 4.184169 2.948756 2.146005 4.123553 30 H 3.045370 4.126519 3.335642 2.128048 3.142479 6 7 8 9 10 6 H 0.000000 7 C 3.130431 0.000000 8 H 3.412996 1.108238 0.000000 9 H 4.126993 1.108526 1.770670 0.000000 10 C 3.262008 1.545798 2.191821 2.194684 0.000000 11 H 4.361437 2.181690 2.670264 2.391567 1.104524 12 H 3.019181 2.180473 2.383426 3.062960 1.106266 13 C 3.226937 2.555143 3.480052 3.035966 1.539239 14 H 3.991665 3.504305 4.328897 3.942178 2.175275 15 H 3.914326 2.759493 3.828084 2.847694 2.168382 16 C 2.173326 3.128025 3.945007 3.845243 2.575356 17 H 2.287177 3.845721 4.485206 4.691089 3.044863 18 H 2.949992 3.943924 4.861430 4.477027 3.488201 19 C 3.519084 4.576307 5.380638 4.891343 5.005435 20 H 3.831039 5.456649 6.224600 5.879814 5.720510 21 H 3.783933 4.373504 5.326229 4.586141 4.570154 22 C 4.721129 5.265537 6.010175 5.333356 6.000051 23 H 4.925672 5.813134 6.411099 5.970430 6.658131 24 H 5.632881 6.144942 6.966846 6.132910 6.755879 25 C 5.041373 4.659582 5.369477 4.452460 5.634418 26 H 5.292144 4.489018 5.340346 4.122473 5.297557 27 H 6.060635 5.579859 6.212022 5.263393 6.644123 28 C 4.293692 3.647575 4.134627 3.525724 4.895119 29 H 4.915185 3.499674 3.914455 3.081363 4.858193 30 H 4.636022 4.369453 4.640023 4.353220 5.697261 11 12 13 14 15 11 H 0.000000 12 H 1.770659 0.000000 13 C 2.177712 2.173787 0.000000 14 H 2.450499 2.545136 1.105309 0.000000 15 H 2.538161 3.083347 1.107552 1.771463 0.000000 16 C 3.519381 2.792656 1.543531 2.175376 2.174432 17 H 3.946686 2.876278 2.179629 2.369671 3.048029 18 H 4.323841 3.850857 2.175309 2.635343 2.363214 19 C 5.913714 5.496101 4.172962 5.009422 3.948751 20 H 6.670191 6.079911 4.763118 5.459894 4.666102 21 H 5.367604 5.186612 3.520752 4.264720 3.129008 22 C 6.818731 6.609655 5.334962 6.243626 4.901862 23 H 7.544246 7.153803 6.115336 7.053732 5.807519 24 H 7.514125 7.420466 5.919221 6.726919 5.374164 25 C 6.301971 6.388810 5.241496 6.234530 4.654153 26 H 5.830481 6.178735 4.795358 5.714032 4.026863 27 H 7.255613 7.416750 6.309524 7.297253 5.669807 28 C 5.594975 5.545310 4.907793 5.994706 4.532136 29 H 5.372784 5.601556 5.085154 6.157556 4.619925 30 H 6.447828 6.214460 5.811176 6.907998 5.547085 16 17 18 19 20 16 C 0.000000 17 H 1.105739 0.000000 18 H 1.106827 1.764149 0.000000 19 C 3.170225 3.964437 2.651870 0.000000 20 H 3.533440 4.083149 2.870988 1.103792 0.000000 21 H 2.758732 3.653359 2.039052 1.107718 1.770356 22 C 4.567271 5.446008 4.089182 1.541992 2.186750 23 H 5.202377 5.978962 4.817188 2.176172 2.508882 24 H 5.190527 6.049685 4.516582 2.176332 2.502916 25 C 4.875864 5.894927 4.609371 2.566740 3.519809 26 H 4.687535 5.765090 4.355631 2.839273 3.832972 27 H 5.980643 6.995964 5.688064 3.515013 4.345068 28 C 4.619168 5.592233 4.711668 3.062201 4.074149 29 H 5.120087 6.127438 5.308049 4.006272 5.067941 30 H 5.367357 6.246394 5.497848 3.599315 4.457779 21 22 23 24 25 21 H 0.000000 22 C 2.182874 0.000000 23 H 3.093270 1.106848 0.000000 24 H 2.509509 1.105697 1.769845 0.000000 25 C 2.838434 1.540078 2.175023 2.173127 0.000000 26 H 2.662139 2.173038 3.085576 2.488416 1.107146 27 H 3.836038 2.176360 2.493002 2.492097 1.104922 28 C 3.448641 2.572287 2.852213 3.518621 1.546550 29 H 4.184652 3.518849 3.886195 4.341662 2.191501 30 H 4.230115 2.941769 2.789465 3.913702 2.191848 26 27 28 29 30 26 H 0.000000 27 H 1.771847 0.000000 28 C 2.174196 2.180175 0.000000 29 H 2.439959 2.577405 1.106721 0.000000 30 H 3.085328 2.453336 1.109264 1.773090 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 -0.778431 -0.700016 -0.963968 2 6 0 0.801429 -0.720869 -0.962328 3 6 0 0.701015 0.756423 -0.546940 4 6 0 -0.642135 0.775764 -0.554046 5 1 0 -1.195419 -0.862761 -1.970868 6 1 0 1.203830 -0.867059 -1.979863 7 6 0 1.856081 1.557660 -0.110398 8 1 0 2.218127 2.216244 -0.924881 9 1 0 1.569426 2.230520 0.722619 10 6 0 2.977875 0.592389 0.336053 11 1 0 3.660315 1.111627 1.032215 12 1 0 3.586485 0.302842 -0.541205 13 6 0 2.411772 -0.672439 1.006124 14 1 0 3.239790 -1.269545 1.429866 15 1 0 1.774754 -0.371740 1.860794 16 6 0 1.585629 -1.554716 0.046143 17 1 0 2.258162 -2.247872 -0.492274 18 1 0 0.903585 -2.195883 0.636725 19 6 0 -1.582771 -1.455284 0.087213 20 1 0 -1.811319 -2.480279 -0.252652 21 1 0 -0.995305 -1.559745 1.020493 22 6 0 -2.885398 -0.680925 0.372291 23 1 0 -3.503416 -0.651193 -0.545469 24 1 0 -3.480222 -1.226236 1.128191 25 6 0 -2.629361 0.755878 0.864107 26 1 0 -2.101151 0.720226 1.836472 27 1 0 -3.593716 1.262055 1.050272 28 6 0 -1.791273 1.592005 -0.131040 29 1 0 -1.472178 2.541503 0.339560 30 1 0 -2.408344 1.872066 -1.009252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7503667 0.7067079 0.5978174 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 419.5883311955 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000477 -0.000436 0.000007 Ang= -0.07 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) = 0.837537651950E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-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 0.000010014 -0.000120813 0.000383799 2 6 -0.000008168 -0.000088767 -0.000136048 3 6 -0.000179433 0.000127644 0.000332294 4 6 0.000066873 0.000166861 -0.000444903 5 1 -0.000008593 0.000085404 -0.000201153 6 1 0.000004831 -0.000023803 0.000046272 7 6 0.000141926 -0.000099168 -0.000135553 8 1 -0.000026001 0.000036444 0.000026084 9 1 -0.000003767 0.000030508 0.000043901 10 6 0.000055987 0.000082962 0.000071626 11 1 0.000027110 -0.000044239 -0.000054968 12 1 -0.000057662 -0.000028443 -0.000064905 13 6 0.000142139 -0.000087144 -0.000083349 14 1 -0.000082859 0.000089607 0.000081669 15 1 -0.000073218 0.000001689 0.000038828 16 6 -0.000059597 0.000009576 0.000097943 17 1 0.000103545 -0.000037074 -0.000078530 18 1 -0.000012918 0.000025561 -0.000005961 19 6 0.000032913 0.000013737 -0.000086442 20 1 -0.000021340 -0.000040726 0.000005605 21 1 0.000019242 -0.000010979 0.000034840 22 6 -0.000058414 -0.000001912 0.000061252 23 1 0.000003999 -0.000011499 -0.000010088 24 1 0.000004299 0.000005878 -0.000031646 25 6 -0.000078390 -0.000012975 0.000010410 26 1 0.000023736 0.000000167 0.000022740 27 1 0.000044709 -0.000002499 0.000011890 28 6 0.000010920 -0.000004300 0.000092364 29 1 -0.000007519 -0.000033656 -0.000015212 30 1 -0.000014362 -0.000028040 -0.000012758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444903 RMS 0.000097113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154470 RMS 0.000031318 Search for a local minimum. Step number 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 DE= -9.11D-06 DEPred=-4.44D-06 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D+00 3.6819D-01 Trust test= 2.05D+00 RLast= 1.23D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00038 0.00329 0.00505 0.00579 0.00851 Eigenvalues --- 0.01039 0.01373 0.01896 0.02327 0.02549 Eigenvalues --- 0.02776 0.02888 0.03417 0.03440 0.03729 Eigenvalues --- 0.03989 0.04113 0.04375 0.04694 0.04830 Eigenvalues --- 0.05016 0.05392 0.05419 0.05524 0.05645 Eigenvalues --- 0.05862 0.06073 0.06234 0.06539 0.06688 Eigenvalues --- 0.07239 0.07811 0.08220 0.08314 0.08360 Eigenvalues --- 0.08380 0.08635 0.08932 0.09021 0.09057 Eigenvalues --- 0.09172 0.10153 0.10409 0.11808 0.12199 Eigenvalues --- 0.12289 0.14840 0.15846 0.17109 0.18063 Eigenvalues --- 0.19960 0.20380 0.22189 0.23932 0.25573 Eigenvalues --- 0.25986 0.26985 0.28158 0.28496 0.28718 Eigenvalues --- 0.29804 0.31300 0.31588 0.31655 0.32136 Eigenvalues --- 0.32167 0.32243 0.32440 0.32526 0.32611 Eigenvalues --- 0.32869 0.33023 0.33253 0.33485 0.34166 Eigenvalues --- 0.34486 0.34546 0.35031 0.35267 0.36294 Eigenvalues --- 0.38204 0.38687 0.43211 0.53381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.76210719D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.13382 -1.60668 0.01361 0.73258 -0.27333 Iteration 1 RMS(Cart)= 0.00597112 RMS(Int)= 0.00002458 Iteration 2 RMS(Cart)= 0.00002879 RMS(Int)= 0.00001401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98576 -0.00002 -0.00041 0.00006 -0.00037 2.98539 R2 2.90584 0.00006 0.00050 -0.00014 0.00035 2.90619 R3 2.08231 0.00015 0.00036 0.00015 0.00051 2.08282 R4 2.87982 0.00000 0.00005 0.00003 0.00008 2.87989 R5 2.90614 0.00012 0.00061 0.00019 0.00082 2.90696 R6 2.08614 -0.00004 0.00005 -0.00013 -0.00008 2.08606 R7 2.88286 0.00004 0.00044 -0.00027 0.00021 2.88307 R8 2.53848 -0.00002 -0.00015 -0.00001 -0.00016 2.53832 R9 2.78164 0.00005 0.00001 0.00028 0.00029 2.78193 R10 2.78098 0.00002 0.00030 -0.00029 0.00001 2.78100 R11 2.09427 -0.00001 0.00009 -0.00007 0.00002 2.09428 R12 2.09481 0.00005 -0.00031 0.00032 0.00001 2.09482 R13 2.92113 -0.00001 -0.00003 -0.00001 -0.00005 2.92108 R14 2.08725 -0.00004 -0.00028 -0.00006 -0.00034 2.08691 R15 2.09054 0.00003 -0.00002 0.00017 0.00015 2.09069 R16 2.90874 0.00003 0.00002 -0.00015 -0.00016 2.90858 R17 2.08873 -0.00007 -0.00048 0.00002 -0.00045 2.08828 R18 2.09297 0.00007 0.00054 -0.00004 0.00050 2.09347 R19 2.91685 0.00001 -0.00025 0.00038 0.00015 2.91700 R20 2.08954 0.00013 0.00061 -0.00020 0.00041 2.08995 R21 2.09160 -0.00001 0.00034 -0.00015 0.00019 2.09179 R22 2.08586 0.00004 0.00017 0.00001 0.00018 2.08605 R23 2.09328 0.00004 -0.00002 0.00016 0.00014 2.09343 R24 2.91394 0.00003 0.00030 -0.00029 0.00001 2.91395 R25 2.09164 0.00001 0.00006 -0.00004 0.00002 2.09166 R26 2.08946 -0.00003 0.00000 -0.00009 -0.00009 2.08937 R27 2.91033 0.00000 0.00020 -0.00031 -0.00010 2.91022 R28 2.09220 0.00003 0.00014 -0.00004 0.00010 2.09231 R29 2.08800 -0.00004 -0.00023 -0.00001 -0.00024 2.08776 R30 2.92256 0.00006 0.00028 -0.00015 0.00013 2.92269 R31 2.09140 -0.00004 0.00001 -0.00027 -0.00026 2.09114 R32 2.09621 0.00002 0.00015 -0.00007 0.00008 2.09628 A1 1.49448 0.00000 0.00015 -0.00006 0.00010 1.49459 A2 1.95777 -0.00003 -0.00053 -0.00005 -0.00057 1.95720 A3 2.11824 0.00001 0.00000 -0.00002 -0.00003 2.11820 A4 2.00301 -0.00005 -0.00158 -0.00022 -0.00180 2.00121 A5 1.91617 0.00003 0.00112 0.00028 0.00140 1.91757 A6 1.93625 0.00002 0.00057 0.00004 0.00061 1.93686 A7 1.49303 0.00000 -0.00003 0.00004 0.00000 1.49303 A8 1.94472 0.00000 0.00055 -0.00011 0.00043 1.94515 A9 1.98229 0.00001 0.00000 0.00013 0.00012 1.98241 A10 1.96067 0.00001 -0.00043 -0.00008 -0.00049 1.96018 A11 1.92790 -0.00001 0.00003 -0.00027 -0.00024 1.92766 A12 1.64856 -0.00003 0.00001 -0.00018 -0.00017 1.64839 A13 2.15526 -0.00011 -0.00180 0.00017 -0.00162 2.15364 A14 2.46282 0.00014 0.00236 0.00017 0.00251 2.46532 A15 1.64709 0.00002 -0.00012 0.00019 0.00007 1.64716 A16 2.14091 -0.00005 -0.00006 -0.00034 -0.00041 2.14050 A17 2.47711 0.00002 -0.00022 0.00000 -0.00021 2.47689 A18 1.94106 -0.00002 -0.00051 0.00051 -0.00001 1.94105 A19 1.92873 0.00000 0.00031 -0.00002 0.00027 1.92900 A20 1.89148 0.00005 -0.00022 -0.00033 -0.00051 1.89096 A21 1.85047 -0.00001 0.00013 -0.00017 -0.00003 1.85045 A22 1.92439 0.00001 0.00057 -0.00011 0.00044 1.92482 A23 1.92800 -0.00003 -0.00027 0.00013 -0.00014 1.92787 A24 1.91438 -0.00001 0.00068 0.00021 0.00087 1.91526 A25 1.91098 -0.00001 -0.00064 0.00016 -0.00049 1.91049 A26 1.95191 0.00001 -0.00124 -0.00032 -0.00155 1.95036 A27 1.85765 0.00001 0.00012 0.00001 0.00014 1.85779 A28 1.91681 0.00000 0.00073 0.00018 0.00092 1.91773 A29 1.90972 0.00000 0.00042 -0.00022 0.00019 1.90991 A30 1.91270 0.00000 0.00111 -0.00033 0.00078 1.91348 A31 1.90114 0.00003 -0.00031 0.00008 -0.00024 1.90090 A32 1.97773 -0.00005 -0.00022 -0.00027 -0.00044 1.97729 A33 1.85636 -0.00003 -0.00093 0.00004 -0.00088 1.85548 A34 1.90774 0.00004 0.00097 0.00043 0.00138 1.90912 A35 1.90422 0.00001 -0.00069 0.00006 -0.00064 1.90358 A36 1.95394 0.00003 -0.00043 -0.00003 -0.00043 1.95352 A37 1.91071 0.00000 0.00064 -0.00045 0.00017 1.91088 A38 1.93114 -0.00003 -0.00015 0.00000 -0.00013 1.93100 A39 1.91306 -0.00003 -0.00002 0.00039 0.00034 1.91340 A40 1.90613 0.00002 0.00013 -0.00029 -0.00017 1.90596 A41 1.84572 0.00002 -0.00017 0.00040 0.00026 1.84599 A42 1.93598 0.00002 -0.00019 0.00014 -0.00004 1.93594 A43 1.92621 0.00000 -0.00040 0.00024 -0.00016 1.92605 A44 1.90130 0.00001 0.00058 -0.00002 0.00055 1.90184 A45 1.85632 0.00000 0.00003 -0.00013 -0.00010 1.85622 A46 1.92660 -0.00003 -0.00034 -0.00005 -0.00039 1.92621 A47 1.91730 0.00001 0.00030 -0.00018 0.00012 1.91742 A48 1.90909 -0.00001 -0.00015 0.00001 -0.00014 1.90895 A49 1.91047 0.00000 0.00009 0.00000 0.00009 1.91056 A50 1.96828 0.00000 -0.00009 -0.00010 -0.00019 1.96809 A51 1.85430 0.00000 -0.00009 0.00008 -0.00001 1.85430 A52 1.90981 0.00000 0.00001 0.00003 0.00004 1.90984 A53 1.90840 0.00001 0.00023 0.00000 0.00023 1.90863 A54 1.90683 0.00001 0.00013 -0.00007 0.00007 1.90689 A55 1.91357 0.00000 0.00039 -0.00007 0.00032 1.91388 A56 1.97033 -0.00001 -0.00061 0.00004 -0.00057 1.96976 A57 1.85790 0.00000 0.00000 0.00002 0.00002 1.85791 A58 1.90075 0.00000 -0.00013 0.00013 0.00001 1.90076 A59 1.91103 0.00000 0.00024 -0.00006 0.00019 1.91122 A60 1.88414 0.00003 -0.00035 -0.00002 -0.00037 1.88377 A61 1.95297 -0.00002 0.00034 -0.00022 0.00012 1.95309 A62 1.92501 0.00000 -0.00013 0.00015 0.00003 1.92503 A63 1.92460 -0.00001 0.00019 -0.00002 0.00018 1.92478 A64 1.92247 -0.00001 -0.00024 0.00009 -0.00016 1.92232 A65 1.85504 0.00001 0.00019 0.00002 0.00021 1.85525 A66 3.45370 0.00001 -0.00046 -0.00005 -0.00049 3.45321 A67 2.13404 0.00000 -0.00027 0.00043 0.00015 2.13420 D1 0.00387 0.00002 -0.00047 0.00051 0.00002 0.00390 D2 -1.97887 0.00001 -0.00051 0.00036 -0.00014 -1.97902 D3 2.01086 -0.00003 -0.00217 0.00024 -0.00195 2.00891 D4 0.02811 -0.00004 -0.00221 0.00010 -0.00212 0.02600 D5 -1.92560 -0.00002 -0.00190 0.00022 -0.00169 -1.92729 D6 2.37484 -0.00003 -0.00193 0.00007 -0.00186 2.37298 D7 -0.00443 -0.00003 0.00054 -0.00058 -0.00003 -0.00446 D8 -2.98379 0.00000 0.00231 0.00005 0.00237 -2.98142 D9 -1.96670 0.00001 0.00121 -0.00047 0.00075 -1.96595 D10 1.33713 0.00004 0.00299 0.00016 0.00315 1.34028 D11 2.12175 -0.00001 0.00075 -0.00059 0.00016 2.12191 D12 -0.85761 0.00002 0.00252 0.00004 0.00257 -0.85504 D13 0.22306 0.00001 -0.00980 -0.00035 -0.01010 0.21297 D14 -2.39323 0.00003 -0.01039 -0.00007 -0.01051 -2.40374 D15 2.09211 0.00002 -0.00992 -0.00062 -0.01053 2.08158 D16 2.49106 -0.00004 -0.01185 -0.00079 -0.01258 2.47848 D17 -0.12523 -0.00003 -0.01245 -0.00051 -0.01300 -0.13823 D18 -1.92308 -0.00004 -0.01197 -0.00107 -0.01302 -1.93609 D19 -1.70277 -0.00002 -0.01088 -0.00067 -0.01150 -1.71427 D20 1.96412 -0.00001 -0.01147 -0.00039 -0.01191 1.95221 D21 0.16627 -0.00002 -0.01100 -0.00094 -0.01193 0.15434 D22 -1.58236 0.00001 -0.00229 -0.00008 -0.00237 -1.58473 D23 0.47045 0.00001 -0.00262 0.00000 -0.00262 0.46783 D24 2.57680 0.00003 -0.00213 -0.00008 -0.00222 2.57458 D25 3.00527 -0.00002 -0.00323 -0.00018 -0.00341 3.00187 D26 -1.22511 -0.00002 -0.00356 -0.00010 -0.00366 -1.22877 D27 0.88124 0.00000 -0.00307 -0.00018 -0.00326 0.87799 D28 0.77296 0.00000 -0.00245 -0.00014 -0.00258 0.77038 D29 2.82576 0.00000 -0.00278 -0.00006 -0.00283 2.82293 D30 -1.35107 0.00002 -0.00229 -0.00014 -0.00243 -1.35350 D31 -0.00443 -0.00003 0.00054 -0.00058 -0.00003 -0.00446 D32 2.97976 0.00002 0.00353 0.00017 0.00370 2.98346 D33 1.94080 -0.00002 0.00112 -0.00068 0.00045 1.94125 D34 -1.35820 0.00003 0.00411 0.00007 0.00418 -1.35402 D35 -2.13848 -0.00002 0.00081 -0.00101 -0.00018 -2.13866 D36 0.84571 0.00002 0.00380 -0.00026 0.00354 0.84926 D37 -0.28114 -0.00002 -0.00959 -0.00061 -0.01022 -0.29136 D38 -2.40625 0.00001 -0.00974 -0.00077 -0.01049 -2.41673 D39 1.84947 0.00000 -0.00983 -0.00100 -0.01083 1.83864 D40 1.95186 -0.00002 -0.00990 -0.00072 -0.01064 1.94122 D41 -0.17325 0.00001 -0.01005 -0.00088 -0.01090 -0.18415 D42 -2.20072 0.00000 -0.01013 -0.00111 -0.01125 -2.21197 D43 0.00455 0.00003 -0.00055 0.00059 0.00003 0.00458 D44 2.92382 -0.00003 -0.00296 -0.00033 -0.00329 2.92053 D45 -2.92728 0.00001 -0.00368 -0.00039 -0.00410 -2.93138 D46 -0.00802 -0.00004 -0.00609 -0.00131 -0.00742 -0.01543 D47 1.76672 0.00001 0.00540 0.00148 0.00688 1.77360 D48 -2.46616 -0.00001 0.00544 0.00157 0.00702 -2.45915 D49 -0.35131 -0.00002 0.00516 0.00151 0.00669 -0.34462 D50 -1.62644 0.00004 0.00949 0.00263 0.01213 -1.61431 D51 0.42387 0.00002 0.00953 0.00273 0.01226 0.43613 D52 2.53872 0.00001 0.00924 0.00266 0.01193 2.55066 D53 0.79340 -0.00001 0.00041 0.00027 0.00068 0.79408 D54 2.91428 -0.00002 0.00063 0.00010 0.00073 2.91501 D55 -1.30782 -0.00002 0.00100 0.00008 0.00109 -1.30673 D56 -2.08396 0.00005 0.00328 0.00131 0.00458 -2.07938 D57 0.03692 0.00004 0.00350 0.00114 0.00463 0.04155 D58 2.09801 0.00004 0.00387 0.00112 0.00498 2.10299 D59 -2.73714 -0.00001 -0.00790 -0.00202 -0.00992 -2.74706 D60 1.51363 -0.00001 -0.00807 -0.00224 -0.01031 1.50332 D61 -0.60608 -0.00001 -0.00733 -0.00186 -0.00919 -0.61527 D62 1.41777 -0.00002 -0.00748 -0.00237 -0.00985 1.40793 D63 -0.61464 -0.00002 -0.00765 -0.00259 -0.01023 -0.62487 D64 -2.73435 -0.00002 -0.00691 -0.00220 -0.00912 -2.74347 D65 -0.62184 0.00000 -0.00783 -0.00217 -0.01000 -0.63184 D66 -2.65425 0.00000 -0.00800 -0.00239 -0.01038 -2.66463 D67 1.50922 0.00000 -0.00726 -0.00201 -0.00926 1.49995 D68 -3.01032 0.00005 0.00402 0.00126 0.00529 -3.00503 D69 -0.98601 0.00003 0.00335 0.00117 0.00453 -0.98148 D70 1.13696 0.00003 0.00210 0.00113 0.00324 1.14020 D71 -0.88066 0.00005 0.00455 0.00144 0.00599 -0.87467 D72 1.14365 0.00003 0.00389 0.00135 0.00523 1.14889 D73 -3.01656 0.00003 0.00263 0.00130 0.00394 -3.01262 D74 1.15242 0.00006 0.00536 0.00143 0.00680 1.15922 D75 -3.10645 0.00004 0.00470 0.00134 0.00603 -3.10042 D76 -0.98348 0.00004 0.00345 0.00129 0.00474 -0.97873 D77 -0.61472 -0.00002 0.00694 0.00028 0.00724 -0.60748 D78 1.50904 -0.00003 0.00747 -0.00004 0.00740 1.51644 D79 -2.75957 -0.00001 0.00732 0.00050 0.00781 -2.75176 D80 -2.75337 -0.00002 0.00494 0.00056 0.00552 -2.74785 D81 -0.62961 -0.00003 0.00547 0.00024 0.00569 -0.62392 D82 1.38496 -0.00001 0.00532 0.00079 0.00610 1.39106 D83 1.50653 0.00000 0.00590 0.00024 0.00617 1.51270 D84 -2.65290 -0.00001 0.00643 -0.00008 0.00633 -2.64656 D85 -0.63833 0.00001 0.00627 0.00046 0.00674 -0.63158 D86 1.10813 0.00001 0.00109 0.00024 0.00133 1.10946 D87 3.13321 0.00000 0.00095 0.00034 0.00129 3.13451 D88 -1.02133 0.00001 0.00125 0.00027 0.00152 -1.01981 D89 -1.02159 0.00000 0.00116 0.00011 0.00128 -1.02032 D90 1.00349 -0.00001 0.00102 0.00022 0.00124 1.00473 D91 3.13213 0.00000 0.00132 0.00014 0.00146 3.13360 D92 -3.06324 0.00001 0.00115 0.00041 0.00156 -3.06168 D93 -1.03815 0.00000 0.00101 0.00051 0.00152 -1.03664 D94 1.09049 0.00002 0.00131 0.00044 0.00174 1.09223 D95 -1.11331 -0.00001 0.00243 0.00011 0.00254 -1.11077 D96 3.14000 -0.00001 0.00214 0.00017 0.00230 -3.14088 D97 1.00435 -0.00001 0.00196 0.00026 0.00222 1.00657 D98 3.04082 0.00001 0.00268 0.00015 0.00283 3.04365 D99 1.01095 0.00001 0.00238 0.00021 0.00259 1.01354 D100 -1.12470 0.00001 0.00221 0.00030 0.00251 -1.12219 D101 1.01649 0.00000 0.00265 0.00004 0.00269 1.01918 D102 -1.01338 0.00000 0.00235 0.00010 0.00245 -1.01092 D103 3.13416 0.00000 0.00218 0.00019 0.00237 3.13653 D104 -0.81774 -0.00002 -0.00275 -0.00059 -0.00334 -0.82108 D105 -2.95611 -0.00001 -0.00306 -0.00029 -0.00336 -2.95947 D106 1.28507 -0.00001 -0.00326 -0.00036 -0.00363 1.28144 D107 1.30337 -0.00002 -0.00307 -0.00055 -0.00362 1.29974 D108 -0.83500 0.00000 -0.00339 -0.00026 -0.00364 -0.83865 D109 -2.87701 0.00000 -0.00358 -0.00033 -0.00391 -2.88092 D110 -2.95481 -0.00002 -0.00300 -0.00049 -0.00349 -2.95830 D111 1.19001 -0.00001 -0.00332 -0.00019 -0.00351 1.18650 D112 -0.85200 -0.00001 -0.00352 -0.00026 -0.00378 -0.85578 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.028371 0.001800 NO RMS Displacement 0.005968 0.001200 NO Predicted change in Energy=-1.508809D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717690 -0.811587 -0.911910 2 6 0 0.853934 -0.653227 -0.938317 3 6 0 0.586924 0.843523 -0.704221 4 6 0 -0.749497 0.709542 -0.687708 5 1 0 -1.118304 -1.141596 -1.884232 6 1 0 1.265495 -0.877403 -1.937790 7 6 0 1.647108 1.817138 -0.395576 8 1 0 1.919125 2.411092 -1.290806 9 1 0 1.295955 2.547329 0.360966 10 6 0 2.878835 1.044944 0.129759 11 1 0 3.511840 1.718934 0.733598 12 1 0 3.499084 0.714960 -0.724879 13 6 0 2.469493 -0.179215 0.968136 14 1 0 3.365007 -0.621973 1.440576 15 1 0 1.814195 0.155562 1.796244 16 6 0 1.734170 -1.261538 0.149233 17 1 0 2.472273 -1.943731 -0.312231 18 1 0 1.131364 -1.888988 0.833497 19 6 0 -1.424360 -1.519483 0.237870 20 1 0 -1.537873 -2.597101 0.027097 21 1 0 -0.822237 -1.444678 1.164725 22 6 0 -2.804449 -0.867047 0.455656 23 1 0 -3.428640 -1.018652 -0.445756 24 1 0 -3.327704 -1.379507 1.283933 25 6 0 -2.709576 0.638458 0.765690 26 1 0 -2.170947 0.781014 1.722481 27 1 0 -3.723353 1.052237 0.912700 28 6 0 -1.982227 1.435398 -0.342408 29 1 0 -1.771911 2.465963 0.001443 30 1 0 -2.634635 1.531874 -1.234381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579802 0.000000 3 C 2.117673 1.538297 0.000000 4 C 1.537891 2.119183 1.343221 0.000000 5 H 1.102183 2.241201 2.870701 2.234815 0.000000 6 H 2.233782 1.103895 2.223452 2.853295 2.398992 7 C 3.573383 2.650736 1.472134 2.656281 4.314825 8 H 4.181149 3.263270 2.139185 3.221885 4.711658 9 H 4.117923 3.482396 2.130799 2.942967 4.947497 10 C 4.179326 2.850403 2.447233 3.734372 4.981389 11 H 5.196167 3.935342 3.374730 4.604126 6.039362 12 H 4.488486 2.985684 2.915070 4.248747 5.109909 13 C 3.754011 2.543478 2.717874 3.727412 4.683424 14 H 4.715777 3.459132 3.803364 4.819924 5.605750 15 H 3.831437 3.008997 2.869113 3.612398 4.881400 16 C 2.709261 1.525655 2.544767 3.279364 3.505135 17 H 3.437620 2.162500 3.387770 4.190542 4.000856 18 H 2.761565 2.177934 3.182391 3.550220 3.606334 19 C 1.523974 2.706370 3.242931 2.506130 2.177104 20 H 2.177727 3.229769 4.109438 3.473668 2.438792 21 H 2.173511 2.803343 3.273311 2.842088 3.078255 22 C 2.495572 3.920797 3.971495 2.831209 2.897160 23 H 2.758519 4.326267 4.433875 3.197343 2.724331 24 H 3.457808 4.790822 4.921274 3.859877 3.869796 25 C 2.980702 4.155803 3.615190 2.441173 3.566907 26 H 3.404167 4.276307 3.674050 2.799043 4.220529 27 H 3.979580 5.223642 4.608306 3.394491 4.407041 28 C 2.640517 3.572293 2.661158 1.471640 3.124817 29 H 3.562012 4.184204 2.948623 2.145991 4.122797 30 H 3.044746 4.127038 3.336666 2.128105 3.141498 6 7 8 9 10 6 H 0.000000 7 C 3.128036 0.000000 8 H 3.414678 1.108247 0.000000 9 H 4.124803 1.108531 1.770664 0.000000 10 C 3.251622 1.545771 2.192124 2.194567 0.000000 11 H 4.350098 2.182178 2.667215 2.394836 1.104346 12 H 2.999282 2.180150 2.386087 3.064378 1.106348 13 C 3.222031 2.553713 3.480720 3.029833 1.539157 14 H 3.985794 3.503126 4.330185 3.935862 2.175596 15 H 3.912940 2.755508 3.824696 2.837102 2.168324 16 C 2.173219 3.127722 3.949194 3.839835 2.574975 17 H 2.288189 3.851231 4.497562 4.691113 3.048414 18 H 2.953190 3.938526 4.860444 4.464447 3.486669 19 C 3.518677 4.579106 5.381929 4.894306 5.010535 20 H 3.831059 5.459694 6.226532 5.882789 5.725586 21 H 3.782332 4.378545 5.330259 4.590086 4.579008 22 C 4.721561 5.267429 6.009033 5.336689 6.005134 23 H 4.927577 5.814417 6.409044 5.974012 6.661372 24 H 5.632858 6.147199 6.966142 6.135971 6.762485 25 C 5.040618 4.660313 5.366216 4.455544 5.639146 26 H 5.287445 4.487457 5.335330 4.122258 5.301577 27 H 6.061140 5.580190 6.208018 5.266229 6.648454 28 C 4.294415 3.649744 4.131826 3.532365 4.899522 29 H 4.915746 3.502612 3.911095 3.089933 4.864689 30 H 4.637933 4.372448 4.638204 4.361860 5.700555 11 12 13 14 15 11 H 0.000000 12 H 1.770673 0.000000 13 C 2.178180 2.173915 0.000000 14 H 2.449739 2.548442 1.105070 0.000000 15 H 2.540738 3.083478 1.107815 1.770898 0.000000 16 C 3.519206 2.790257 1.543608 2.176291 2.174217 17 H 3.948363 2.879801 2.180106 2.369884 3.047255 18 H 4.323627 3.849049 2.175326 2.638756 2.360789 19 C 5.924455 5.491805 4.182308 5.018970 3.965166 20 H 6.680337 6.075043 4.773961 5.471498 4.684377 21 H 5.383172 5.187336 3.532072 4.276208 3.148072 22 C 6.830817 6.605372 5.343240 6.252385 4.916785 23 H 7.553510 7.146795 6.123048 7.061815 5.821739 24 H 7.528783 7.418029 5.928568 6.737268 5.390549 25 C 6.314624 6.385539 5.247126 6.240570 4.664732 26 H 5.843942 6.176017 4.798412 5.717922 4.034598 27 H 7.268053 7.413435 6.314340 7.302498 5.678830 28 C 5.605618 5.541668 4.913483 6.000393 4.541435 29 H 5.386291 5.601513 5.091264 6.163958 4.628112 30 H 6.456554 6.208821 5.816445 6.913042 5.556168 16 17 18 19 20 16 C 0.000000 17 H 1.105953 0.000000 18 H 1.106926 1.764576 0.000000 19 C 3.170284 3.958074 2.650100 0.000000 20 H 3.536228 4.077169 2.876896 1.103889 0.000000 21 H 2.756807 3.644757 2.030685 1.107795 1.770427 22 C 4.566024 5.439917 4.083840 1.541995 2.186541 23 H 5.202654 5.974477 4.815351 2.176077 2.508005 24 H 5.188837 6.042005 4.510627 2.176364 2.503132 25 C 4.872051 5.889072 4.598413 2.566532 3.519552 26 H 4.679430 5.755327 4.338717 2.837913 3.832332 27 H 5.976705 6.990141 5.676739 3.514898 4.344915 28 C 4.618093 5.591243 4.704120 3.062558 4.073700 29 H 5.119444 6.128368 5.299710 4.007552 5.068535 30 H 5.366935 6.245855 5.491918 3.597648 4.454508 21 22 23 24 25 21 H 0.000000 22 C 2.183025 0.000000 23 H 3.093296 1.106861 0.000000 24 H 2.509148 1.105647 1.769810 0.000000 25 C 2.839143 1.540023 2.175010 2.173210 0.000000 26 H 2.661543 2.173080 3.085748 2.489631 1.107200 27 H 3.835958 2.176449 2.494161 2.491532 1.104794 28 C 3.451357 2.571811 2.850465 3.518379 1.546619 29 H 4.189060 3.518722 3.884234 4.341994 2.191589 30 H 4.230882 2.939368 2.785239 3.911315 2.191824 26 27 28 29 30 26 H 0.000000 27 H 1.771799 0.000000 28 C 2.174305 2.180282 0.000000 29 H 2.441364 2.576264 1.106585 0.000000 30 H 3.085747 2.454652 1.109306 1.773154 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 -0.778666 -0.698330 -0.964293 2 6 0 0.800978 -0.720054 -0.958920 3 6 0 0.700362 0.757408 -0.542577 4 6 0 -0.642673 0.777277 -0.552956 5 1 0 -1.192843 -0.858235 -1.973101 6 1 0 1.206136 -0.865873 -1.975369 7 6 0 1.857126 1.557146 -0.107268 8 1 0 2.214165 2.221084 -0.919624 9 1 0 1.574637 2.224599 0.731510 10 6 0 2.981621 0.589631 0.327284 11 1 0 3.673662 1.107028 1.015004 12 1 0 3.578920 0.297707 -0.557035 13 6 0 2.417959 -0.672734 1.003837 14 1 0 3.246994 -1.270289 1.424322 15 1 0 1.786966 -0.368794 1.862163 16 6 0 1.582670 -1.554479 0.051186 17 1 0 2.248539 -2.255386 -0.485919 18 1 0 0.897851 -2.187453 0.647552 19 6 0 -1.585914 -1.455729 0.083177 20 1 0 -1.816262 -2.479054 -0.260793 21 1 0 -0.999522 -1.565030 1.016668 22 6 0 -2.887541 -0.680308 0.369947 23 1 0 -3.505116 -0.647290 -0.548014 24 1 0 -3.483440 -1.226758 1.124103 25 6 0 -2.629356 0.754778 0.865463 26 1 0 -2.099003 0.715906 1.836600 27 1 0 -3.592640 1.261423 1.055106 28 6 0 -1.792379 1.592457 -0.129423 29 1 0 -1.474110 2.541927 0.341471 30 1 0 -2.410060 1.872111 -1.007387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7527377 0.7060146 0.5971678 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 419.5596337461 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000332 -0.000225 0.000198 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.837086439464E-02 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 -0.000083785 -0.000072959 0.000241124 2 6 0.000027710 0.000020288 -0.000038292 3 6 0.000030806 -0.000032306 0.000113196 4 6 0.000077948 0.000074441 -0.000150501 5 1 -0.000007783 0.000017388 -0.000065644 6 1 -0.000010487 -0.000008342 0.000031726 7 6 0.000025675 -0.000057987 -0.000125746 8 1 -0.000016795 0.000017819 0.000038864 9 1 -0.000024147 0.000028961 0.000033916 10 6 0.000002556 0.000061258 -0.000021561 11 1 0.000011077 -0.000012116 -0.000011865 12 1 -0.000009545 -0.000020581 -0.000016684 13 6 -0.000028472 -0.000028419 0.000034383 14 1 -0.000013637 0.000002043 0.000010746 15 1 -0.000005546 -0.000009180 -0.000009222 16 6 0.000006749 -0.000069678 0.000044664 17 1 0.000007997 0.000038268 -0.000016466 18 1 0.000003028 0.000034134 -0.000028133 19 6 0.000055004 0.000043707 -0.000135600 20 1 0.000009303 -0.000003648 0.000003096 21 1 0.000013712 -0.000006311 0.000012983 22 6 -0.000021473 -0.000000024 0.000022086 23 1 -0.000003856 -0.000007645 -0.000005398 24 1 0.000002985 0.000001715 -0.000013076 25 6 -0.000011125 -0.000001404 -0.000005665 26 1 0.000005333 0.000002399 0.000007560 27 1 -0.000001213 0.000011247 0.000004279 28 6 -0.000036457 -0.000028724 0.000037668 29 1 -0.000001727 0.000014740 0.000002503 30 1 -0.000003835 -0.000009086 0.000005060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241124 RMS 0.000047300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122732 RMS 0.000014939 Search for a local minimum. Step number 20 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 DE= -4.51D-06 DEPred=-1.51D-06 R= 2.99D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 5.0454D+00 2.0208D-01 Trust test= 2.99D+00 RLast= 6.74D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00317 0.00387 0.00578 0.00833 Eigenvalues --- 0.00961 0.01360 0.01889 0.02186 0.02488 Eigenvalues --- 0.02747 0.02866 0.03393 0.03447 0.03707 Eigenvalues --- 0.04027 0.04111 0.04377 0.04684 0.04824 Eigenvalues --- 0.05001 0.05359 0.05422 0.05525 0.05648 Eigenvalues --- 0.05859 0.06074 0.06200 0.06527 0.06600 Eigenvalues --- 0.07156 0.07807 0.08210 0.08316 0.08349 Eigenvalues --- 0.08363 0.08637 0.08925 0.08995 0.09056 Eigenvalues --- 0.09174 0.10088 0.10361 0.11786 0.12153 Eigenvalues --- 0.12232 0.14820 0.15753 0.17117 0.18061 Eigenvalues --- 0.19532 0.20645 0.22176 0.23960 0.25339 Eigenvalues --- 0.26074 0.26759 0.28175 0.28542 0.28753 Eigenvalues --- 0.29791 0.31363 0.31460 0.31696 0.31984 Eigenvalues --- 0.32148 0.32187 0.32434 0.32466 0.32572 Eigenvalues --- 0.32622 0.32921 0.33147 0.33527 0.34049 Eigenvalues --- 0.34492 0.34561 0.34738 0.35314 0.36314 Eigenvalues --- 0.38217 0.38582 0.43672 0.53599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.33923771D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28416 -0.29439 -0.16092 0.20664 -0.03548 Iteration 1 RMS(Cart)= 0.00094239 RMS(Int)= 0.00000658 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98539 0.00001 -0.00009 0.00007 -0.00003 2.98537 R2 2.90619 0.00002 0.00017 -0.00004 0.00012 2.90632 R3 2.08282 0.00006 0.00028 0.00001 0.00029 2.08311 R4 2.87989 -0.00012 -0.00027 -0.00028 -0.00056 2.87934 R5 2.90696 -0.00001 0.00033 -0.00028 0.00005 2.90701 R6 2.08606 -0.00003 -0.00004 -0.00006 -0.00010 2.08596 R7 2.88307 -0.00001 0.00009 0.00007 0.00017 2.88324 R8 2.53832 -0.00001 0.00002 -0.00008 -0.00006 2.53826 R9 2.78193 -0.00004 0.00011 -0.00020 -0.00009 2.78184 R10 2.78100 0.00004 0.00004 0.00011 0.00014 2.78114 R11 2.09428 -0.00003 -0.00002 -0.00010 -0.00012 2.09416 R12 2.09482 0.00005 0.00012 0.00008 0.00020 2.09502 R13 2.92108 -0.00001 -0.00004 0.00004 -0.00001 2.92107 R14 2.08691 -0.00001 -0.00009 -0.00002 -0.00011 2.08680 R15 2.09069 0.00001 0.00005 0.00002 0.00007 2.09076 R16 2.90858 0.00005 0.00000 0.00024 0.00023 2.90881 R17 2.08828 -0.00001 -0.00013 0.00000 -0.00013 2.08815 R18 2.09347 -0.00001 0.00014 -0.00007 0.00007 2.09354 R19 2.91700 -0.00002 0.00003 -0.00010 -0.00007 2.91693 R20 2.08995 -0.00001 0.00022 -0.00013 0.00009 2.09004 R21 2.09179 -0.00004 -0.00006 -0.00008 -0.00014 2.09164 R22 2.08605 0.00000 0.00005 -0.00001 0.00004 2.08609 R23 2.09343 0.00002 0.00005 0.00003 0.00008 2.09351 R24 2.91395 0.00002 0.00004 0.00006 0.00010 2.91405 R25 2.09166 0.00001 0.00002 0.00002 0.00003 2.09170 R26 2.08937 -0.00001 -0.00006 0.00000 -0.00006 2.08931 R27 2.91022 0.00001 -0.00003 0.00003 0.00000 2.91022 R28 2.09231 0.00001 0.00006 -0.00001 0.00005 2.09235 R29 2.08776 0.00001 -0.00007 0.00005 -0.00003 2.08773 R30 2.92269 0.00000 0.00003 0.00000 0.00003 2.92272 R31 2.09114 0.00001 -0.00003 0.00005 0.00002 2.09116 R32 2.09628 0.00000 0.00002 -0.00002 0.00000 2.09629 A1 1.49459 -0.00001 0.00006 -0.00006 0.00001 1.49459 A2 1.95720 -0.00001 -0.00027 -0.00003 -0.00030 1.95690 A3 2.11820 0.00000 0.00009 -0.00008 0.00001 2.11821 A4 2.00121 -0.00002 -0.00077 0.00008 -0.00069 2.00052 A5 1.91757 0.00003 0.00054 0.00011 0.00065 1.91822 A6 1.93686 0.00000 0.00023 -0.00001 0.00023 1.93709 A7 1.49303 0.00001 -0.00001 0.00000 -0.00001 1.49302 A8 1.94515 0.00001 0.00003 -0.00005 -0.00003 1.94513 A9 1.98241 -0.00001 0.00018 -0.00007 0.00010 1.98251 A10 1.96018 0.00000 -0.00017 0.00007 -0.00009 1.96009 A11 1.92766 0.00001 -0.00004 -0.00002 -0.00007 1.92759 A12 1.64839 0.00000 -0.00005 0.00009 0.00004 1.64843 A13 2.15364 0.00000 -0.00033 0.00016 -0.00016 2.15348 A14 2.46532 0.00000 0.00052 -0.00028 0.00023 2.46555 A15 1.64716 0.00000 -0.00001 -0.00003 -0.00003 1.64713 A16 2.14050 -0.00003 -0.00023 -0.00008 -0.00031 2.14019 A17 2.47689 0.00003 0.00004 0.00011 0.00015 2.47704 A18 1.94105 0.00001 0.00009 0.00022 0.00030 1.94136 A19 1.92900 0.00000 0.00003 -0.00023 -0.00021 1.92880 A20 1.89096 0.00000 -0.00005 -0.00019 -0.00022 1.89074 A21 1.85045 -0.00001 -0.00012 -0.00008 -0.00019 1.85025 A22 1.92482 0.00001 0.00014 0.00031 0.00044 1.92526 A23 1.92787 0.00000 -0.00009 -0.00002 -0.00011 1.92776 A24 1.91526 0.00000 0.00014 0.00022 0.00035 1.91560 A25 1.91049 0.00000 -0.00009 0.00002 -0.00006 1.91042 A26 1.95036 0.00000 -0.00031 -0.00019 -0.00049 1.94986 A27 1.85779 0.00000 0.00008 -0.00003 0.00005 1.85784 A28 1.91773 0.00000 0.00023 0.00005 0.00028 1.91800 A29 1.90991 0.00000 -0.00003 -0.00006 -0.00009 1.90981 A30 1.91348 0.00001 0.00019 0.00022 0.00040 1.91388 A31 1.90090 0.00001 0.00002 0.00007 0.00009 1.90098 A32 1.97729 -0.00001 -0.00032 -0.00020 -0.00049 1.97679 A33 1.85548 0.00000 -0.00026 0.00004 -0.00021 1.85526 A34 1.90912 0.00000 0.00044 -0.00021 0.00021 1.90934 A35 1.90358 0.00000 -0.00007 0.00009 0.00002 1.90360 A36 1.95352 0.00000 -0.00011 -0.00016 -0.00026 1.95326 A37 1.91088 0.00000 -0.00011 0.00004 -0.00009 1.91079 A38 1.93100 -0.00001 0.00003 -0.00013 -0.00010 1.93090 A39 1.91340 0.00000 -0.00010 -0.00012 -0.00024 1.91316 A40 1.90596 0.00001 0.00007 0.00031 0.00038 1.90634 A41 1.84599 0.00001 0.00024 0.00008 0.00034 1.84632 A42 1.93594 -0.00001 0.00000 -0.00001 -0.00001 1.93593 A43 1.92605 0.00000 -0.00004 -0.00001 -0.00006 1.92600 A44 1.90184 0.00001 0.00012 0.00009 0.00021 1.90205 A45 1.85622 0.00000 -0.00005 -0.00011 -0.00016 1.85606 A46 1.92621 0.00000 -0.00007 0.00007 0.00000 1.92621 A47 1.91742 0.00001 0.00003 -0.00003 0.00000 1.91742 A48 1.90895 -0.00001 -0.00006 0.00002 -0.00004 1.90891 A49 1.91056 0.00000 0.00005 -0.00001 0.00004 1.91060 A50 1.96809 0.00000 -0.00011 -0.00001 -0.00012 1.96797 A51 1.85430 0.00000 -0.00002 -0.00002 -0.00004 1.85425 A52 1.90984 0.00000 0.00005 0.00001 0.00006 1.90990 A53 1.90863 0.00000 0.00011 0.00001 0.00012 1.90875 A54 1.90689 0.00001 0.00001 0.00002 0.00004 1.90694 A55 1.91388 0.00001 0.00014 0.00003 0.00017 1.91405 A56 1.96976 -0.00001 -0.00014 -0.00004 -0.00018 1.96958 A57 1.85791 0.00000 -0.00001 -0.00001 -0.00002 1.85789 A58 1.90076 0.00000 -0.00003 0.00002 -0.00001 1.90075 A59 1.91122 0.00000 0.00003 -0.00002 0.00001 1.91123 A60 1.88377 0.00000 -0.00004 0.00006 0.00002 1.88379 A61 1.95309 0.00000 0.00003 0.00006 0.00009 1.95318 A62 1.92503 0.00001 0.00001 -0.00004 -0.00004 1.92500 A63 1.92478 0.00000 -0.00001 0.00006 0.00005 1.92482 A64 1.92232 -0.00001 -0.00006 -0.00011 -0.00017 1.92214 A65 1.85525 0.00000 0.00008 -0.00003 0.00005 1.85531 A66 3.45321 0.00001 -0.00018 0.00007 -0.00010 3.45311 A67 2.13420 -0.00002 0.00002 0.00009 0.00011 2.13431 D1 0.00390 0.00000 0.00016 -0.00018 -0.00002 0.00387 D2 -1.97902 0.00001 -0.00003 -0.00009 -0.00012 -1.97914 D3 2.00891 -0.00002 -0.00068 -0.00011 -0.00080 2.00811 D4 0.02600 -0.00001 -0.00086 -0.00003 -0.00090 0.02510 D5 -1.92729 -0.00002 -0.00053 -0.00026 -0.00080 -1.92809 D6 2.37298 -0.00002 -0.00072 -0.00017 -0.00089 2.37209 D7 -0.00446 0.00000 -0.00018 0.00020 0.00003 -0.00443 D8 -2.98142 0.00000 0.00064 0.00020 0.00085 -2.98057 D9 -1.96595 0.00001 0.00017 0.00026 0.00043 -1.96552 D10 1.34028 0.00001 0.00100 0.00025 0.00125 1.34153 D11 2.12191 0.00000 0.00001 0.00011 0.00012 2.12204 D12 -0.85504 0.00000 0.00084 0.00011 0.00095 -0.85410 D13 0.21297 0.00002 -0.00035 -0.00014 -0.00046 0.21251 D14 -2.40374 0.00002 0.00016 0.00022 0.00036 -2.40338 D15 2.08158 0.00001 -0.00021 0.00018 -0.00003 2.08155 D16 2.47848 0.00000 -0.00137 -0.00015 -0.00150 2.47698 D17 -0.13823 0.00000 -0.00086 0.00020 -0.00068 -0.13891 D18 -1.93609 -0.00001 -0.00123 0.00016 -0.00107 -1.93716 D19 -1.71427 -0.00001 -0.00091 -0.00023 -0.00111 -1.71538 D20 1.95221 -0.00001 -0.00040 0.00013 -0.00030 1.95191 D21 0.15434 -0.00001 -0.00077 0.00008 -0.00068 0.15366 D22 -1.58473 0.00001 -0.00035 0.00003 -0.00032 -1.58504 D23 0.46783 0.00000 -0.00043 -0.00012 -0.00055 0.46727 D24 2.57458 0.00001 -0.00035 -0.00011 -0.00045 2.57412 D25 3.00187 0.00001 -0.00082 0.00007 -0.00076 3.00111 D26 -1.22877 0.00000 -0.00091 -0.00008 -0.00099 -1.22976 D27 0.87799 0.00001 -0.00083 -0.00007 -0.00089 0.87709 D28 0.77038 0.00000 -0.00041 -0.00012 -0.00053 0.76985 D29 2.82293 -0.00001 -0.00049 -0.00027 -0.00076 2.82217 D30 -1.35350 0.00001 -0.00041 -0.00026 -0.00066 -1.35417 D31 -0.00446 0.00000 -0.00018 0.00020 0.00003 -0.00443 D32 2.98346 0.00000 0.00054 0.00001 0.00056 2.98402 D33 1.94125 0.00000 -0.00014 0.00014 0.00000 1.94125 D34 -1.35402 0.00001 0.00059 -0.00005 0.00054 -1.35348 D35 -2.13866 0.00001 -0.00020 0.00011 -0.00008 -2.13874 D36 0.84926 0.00002 0.00052 -0.00008 0.00045 0.84971 D37 -0.29136 0.00000 -0.00028 0.00011 -0.00018 -0.29154 D38 -2.41673 0.00001 0.00000 0.00035 0.00036 -2.41638 D39 1.83864 0.00000 -0.00025 0.00031 0.00006 1.83870 D40 1.94122 0.00001 -0.00022 0.00006 -0.00017 1.94105 D41 -0.18415 0.00001 0.00006 0.00029 0.00036 -0.18379 D42 -2.21197 0.00000 -0.00019 0.00025 0.00007 -2.21190 D43 0.00458 0.00000 0.00019 -0.00021 -0.00003 0.00455 D44 2.92053 -0.00001 -0.00100 -0.00025 -0.00125 2.91927 D45 -2.93138 -0.00001 -0.00061 -0.00005 -0.00067 -2.93204 D46 -0.01543 -0.00003 -0.00180 -0.00009 -0.00189 -0.01732 D47 1.77360 0.00001 0.00017 0.00083 0.00100 1.77460 D48 -2.45915 -0.00001 0.00010 0.00072 0.00082 -2.45833 D49 -0.34462 -0.00001 -0.00003 0.00044 0.00041 -0.34421 D50 -1.61431 0.00002 0.00119 0.00061 0.00180 -1.61251 D51 0.43613 0.00001 0.00111 0.00050 0.00162 0.43775 D52 2.55066 0.00001 0.00099 0.00022 0.00121 2.55187 D53 0.79408 -0.00001 -0.00004 -0.00005 -0.00009 0.79399 D54 2.91501 -0.00001 -0.00007 0.00010 0.00003 2.91504 D55 -1.30673 0.00000 0.00005 0.00008 0.00013 -1.30660 D56 -2.07938 0.00001 0.00134 -0.00001 0.00132 -2.07806 D57 0.04155 0.00001 0.00131 0.00014 0.00144 0.04299 D58 2.10299 0.00001 0.00143 0.00011 0.00154 2.10453 D59 -2.74706 0.00000 -0.00080 -0.00072 -0.00153 -2.74859 D60 1.50332 0.00000 -0.00093 -0.00083 -0.00175 1.50157 D61 -0.61527 0.00000 -0.00062 -0.00064 -0.00127 -0.61654 D62 1.40793 -0.00001 -0.00097 -0.00106 -0.00203 1.40590 D63 -0.62487 -0.00002 -0.00110 -0.00116 -0.00226 -0.62713 D64 -2.74347 -0.00001 -0.00079 -0.00098 -0.00177 -2.74524 D65 -0.63184 0.00000 -0.00085 -0.00114 -0.00199 -0.63383 D66 -2.66463 -0.00001 -0.00098 -0.00124 -0.00222 -2.66685 D67 1.49995 -0.00001 -0.00067 -0.00106 -0.00173 1.49822 D68 -3.00503 0.00000 0.00142 0.00040 0.00183 -3.00320 D69 -0.98148 0.00001 0.00123 0.00061 0.00185 -0.97963 D70 1.14020 0.00001 0.00094 0.00065 0.00161 1.14181 D71 -0.87467 0.00001 0.00155 0.00058 0.00213 -0.87253 D72 1.14889 0.00001 0.00136 0.00079 0.00215 1.15104 D73 -3.01262 0.00001 0.00107 0.00083 0.00190 -3.01071 D74 1.15922 0.00000 0.00176 0.00054 0.00230 1.16152 D75 -3.10042 0.00001 0.00157 0.00075 0.00232 -3.09810 D76 -0.97873 0.00001 0.00128 0.00079 0.00207 -0.97666 D77 -0.60748 -0.00001 -0.00040 -0.00029 -0.00068 -0.60816 D78 1.51644 -0.00001 -0.00068 -0.00044 -0.00112 1.51532 D79 -2.75176 0.00001 -0.00041 -0.00023 -0.00064 -2.75240 D80 -2.74785 -0.00001 -0.00074 -0.00028 -0.00101 -2.74886 D81 -0.62392 -0.00001 -0.00102 -0.00043 -0.00146 -0.62538 D82 1.39106 0.00001 -0.00075 -0.00022 -0.00098 1.39008 D83 1.51270 0.00000 -0.00063 -0.00026 -0.00088 1.51181 D84 -2.64656 -0.00001 -0.00092 -0.00041 -0.00133 -2.64789 D85 -0.63158 0.00001 -0.00065 -0.00020 -0.00085 -0.63243 D86 1.10946 0.00000 0.00029 0.00011 0.00040 1.10986 D87 3.13451 -0.00001 0.00026 0.00009 0.00035 3.13485 D88 -1.01981 0.00000 0.00035 0.00009 0.00044 -1.01937 D89 -1.02032 0.00000 0.00025 0.00003 0.00027 -1.02004 D90 1.00473 0.00000 0.00021 0.00001 0.00022 1.00495 D91 3.13360 0.00000 0.00031 0.00000 0.00031 3.13391 D92 -3.06168 0.00000 0.00033 0.00013 0.00046 -3.06122 D93 -1.03664 0.00000 0.00029 0.00012 0.00041 -1.03623 D94 1.09223 0.00000 0.00039 0.00011 0.00050 1.09274 D95 -1.11077 0.00000 0.00076 -0.00009 0.00067 -1.11011 D96 -3.14088 -0.00001 0.00068 -0.00011 0.00057 -3.14031 D97 1.00657 -0.00001 0.00064 -0.00007 0.00057 1.00714 D98 3.04365 0.00000 0.00088 -0.00012 0.00076 3.04441 D99 1.01354 0.00000 0.00080 -0.00013 0.00067 1.01420 D100 -1.12219 0.00000 0.00076 -0.00010 0.00066 -1.12153 D101 1.01918 0.00000 0.00082 -0.00010 0.00072 1.01990 D102 -1.01092 0.00000 0.00074 -0.00011 0.00062 -1.01030 D103 3.13653 0.00000 0.00070 -0.00008 0.00062 3.13715 D104 -0.82108 -0.00001 -0.00088 -0.00003 -0.00091 -0.82198 D105 -2.95947 0.00000 -0.00088 -0.00017 -0.00106 -2.96052 D106 1.28144 0.00000 -0.00093 -0.00011 -0.00105 1.28040 D107 1.29974 -0.00001 -0.00098 -0.00001 -0.00098 1.29876 D108 -0.83865 0.00000 -0.00098 -0.00015 -0.00113 -0.83978 D109 -2.88092 0.00000 -0.00103 -0.00009 -0.00112 -2.88204 D110 -2.95830 -0.00001 -0.00098 -0.00002 -0.00101 -2.95930 D111 1.18650 -0.00001 -0.00098 -0.00017 -0.00115 1.18534 D112 -0.85578 0.00000 -0.00104 -0.00011 -0.00114 -0.85692 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004357 0.001800 NO RMS Displacement 0.000942 0.001200 YES Predicted change in Energy=-3.674718D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717621 -0.811386 -0.911960 2 6 0 0.854012 -0.653154 -0.937776 3 6 0 0.587001 0.843676 -0.703998 4 6 0 -0.749407 0.709836 -0.687945 5 1 0 -1.117708 -1.140778 -1.884880 6 1 0 1.265910 -0.877599 -1.936994 7 6 0 1.647345 1.817181 -0.395773 8 1 0 1.918776 2.411733 -1.290705 9 1 0 1.296478 2.547047 0.361368 10 6 0 2.879099 1.044594 0.128902 11 1 0 3.513564 1.718412 0.731292 12 1 0 3.497915 0.713035 -0.726210 13 6 0 2.469051 -0.178490 0.968722 14 1 0 3.363899 -0.620979 1.442514 15 1 0 1.813191 0.157386 1.795991 16 6 0 1.733967 -1.261249 0.150250 17 1 0 2.472445 -1.943279 -0.310970 18 1 0 1.130911 -1.888519 0.834336 19 6 0 -1.424585 -1.519823 0.236915 20 1 0 -1.538422 -2.597254 0.025255 21 1 0 -0.822414 -1.446127 1.163880 22 6 0 -2.804516 -0.867153 0.455363 23 1 0 -3.428902 -1.018101 -0.446046 24 1 0 -3.327775 -1.379961 1.283380 25 6 0 -2.709026 0.638152 0.766190 26 1 0 -2.169503 0.780077 1.722599 27 1 0 -3.722498 1.052258 0.914279 28 6 0 -1.982315 1.435323 -0.342185 29 1 0 -1.772318 2.466025 0.001483 30 1 0 -2.635155 1.531359 -1.233891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579789 0.000000 3 C 2.117667 1.538326 0.000000 4 C 1.537956 2.119223 1.343189 0.000000 5 H 1.102335 2.241085 2.870292 2.234518 0.000000 6 H 2.233712 1.103844 2.223507 2.853344 2.398670 7 C 3.573357 2.650604 1.472089 2.656313 4.314219 8 H 4.181211 3.263712 2.139311 3.221641 4.711010 9 H 4.117891 3.482074 2.130689 2.943136 4.947119 10 C 4.179048 2.849759 2.446999 3.734348 4.980526 11 H 5.196449 3.934887 3.374906 4.604822 6.038875 12 H 4.486546 2.983530 2.913928 4.247495 5.107163 13 C 3.753985 2.543304 2.717522 3.727216 4.683363 14 H 4.715783 3.459242 3.803142 4.819669 5.605939 15 H 3.830996 3.008402 2.867835 3.611378 4.881005 16 C 2.709419 1.525746 2.544794 3.279465 3.505470 17 H 3.437861 2.162552 3.387696 4.190639 4.001300 18 H 2.761673 2.177885 3.182326 3.550265 3.606874 19 C 1.523679 2.706107 3.243134 2.506513 2.177123 20 H 2.177478 3.229658 4.109650 3.473908 2.438634 21 H 2.173244 2.802886 3.273929 2.843020 3.078210 22 C 2.495560 3.920645 3.971579 2.831523 2.897746 23 H 2.758777 4.326469 4.433985 3.197495 2.725236 24 H 3.457702 4.790524 4.921351 3.860227 3.870333 25 C 2.980443 4.155263 3.614897 2.441261 3.567220 26 H 3.403178 4.274738 3.672973 2.798630 4.220173 27 H 3.979649 5.223311 4.608048 3.394649 4.407905 28 C 2.640416 3.572285 2.661267 1.471715 3.124700 29 H 3.562048 4.184387 2.948916 2.146127 4.122610 30 H 3.044508 4.127235 3.337062 2.128145 3.141138 6 7 8 9 10 6 H 0.000000 7 C 3.127730 0.000000 8 H 3.415205 1.108183 0.000000 9 H 4.124512 1.108636 1.770567 0.000000 10 C 3.250404 1.545766 2.192390 2.194560 0.000000 11 H 4.348675 2.182385 2.666930 2.395611 1.104288 12 H 2.996324 2.180123 2.387030 3.064759 1.106382 13 C 3.221721 2.553380 3.480958 3.028590 1.539276 14 H 3.986036 3.502925 4.330844 3.934399 2.175946 15 H 3.912274 2.754316 3.823731 2.834716 2.168521 16 C 2.173212 3.127679 3.949848 3.839152 2.574625 17 H 2.288089 3.850849 4.498062 4.690199 3.047333 18 H 2.953041 3.938539 4.860936 4.463783 3.486682 19 C 3.518110 4.579590 5.382268 4.894804 5.010947 20 H 3.830393 5.460184 6.226870 5.883321 5.726106 21 H 3.781500 4.379658 5.331247 4.591205 4.579963 22 C 4.721425 5.267746 6.009104 5.337017 6.005400 23 H 4.927872 5.814606 6.408968 5.974229 6.661542 24 H 5.632505 6.147609 6.966287 6.136385 6.762881 25 C 5.040319 4.660283 5.365906 4.455538 5.639013 26 H 5.286073 4.486804 5.334447 4.121669 5.300775 27 H 6.061214 5.580014 6.207583 5.265949 6.648154 28 C 4.294647 3.650085 4.131777 3.532903 4.899790 29 H 4.916131 3.503271 3.911121 3.090888 4.865427 30 H 4.638506 4.373093 4.638596 4.362821 5.700977 11 12 13 14 15 11 H 0.000000 12 H 1.770690 0.000000 13 C 2.178444 2.173976 0.000000 14 H 2.449692 2.549690 1.105001 0.000000 15 H 2.541979 3.083592 1.107854 1.770733 0.000000 16 C 3.518943 2.788815 1.543571 2.176366 2.174228 17 H 3.946926 2.877501 2.179932 2.370206 3.047408 18 H 4.324073 3.847869 2.175518 2.638707 2.361358 19 C 5.925866 5.490379 4.182717 5.019061 3.965721 20 H 6.681768 6.073500 4.774976 5.472389 4.685815 21 H 5.385364 5.186488 3.532525 4.275947 3.149164 22 C 6.832234 6.604070 5.343062 6.251753 4.916318 23 H 7.554632 7.145356 6.123101 7.061622 5.821343 24 H 7.530514 7.416813 5.928384 6.736459 5.390337 25 C 6.315758 6.384275 5.245990 6.238850 4.662839 26 H 5.844691 6.174203 4.796182 5.714888 4.031746 27 H 7.268964 7.412195 6.312922 7.300395 5.676448 28 C 5.606887 5.540947 4.912996 5.999628 4.539910 29 H 5.388144 5.601595 5.090994 6.163351 4.626656 30 H 6.457839 6.208215 5.816185 6.912623 5.554797 16 17 18 19 20 16 C 0.000000 17 H 1.106000 0.000000 18 H 1.106851 1.764777 0.000000 19 C 3.170303 3.958072 2.650171 0.000000 20 H 3.536816 4.077718 2.877891 1.103910 0.000000 21 H 2.756213 3.643959 2.029726 1.107838 1.770375 22 C 4.565768 5.439819 4.083429 1.542046 2.186603 23 H 5.202875 5.974955 4.815485 2.176108 2.507939 24 H 5.188382 6.041674 4.510005 2.176415 2.503290 25 C 4.871067 5.888267 4.597154 2.566471 3.519538 26 H 4.677218 5.753237 4.336259 2.837551 3.832179 27 H 5.975706 6.989405 5.675397 3.514943 4.345053 28 C 4.617873 5.591137 4.703648 3.062565 4.073539 29 H 5.119447 6.128425 5.299475 4.007908 5.068733 30 H 5.366911 6.245996 5.491482 3.597007 4.453506 21 22 23 24 25 21 H 0.000000 22 C 2.183102 0.000000 23 H 3.093355 1.106879 0.000000 24 H 2.509081 1.105614 1.769769 0.000000 25 C 2.839310 1.540025 2.175066 2.173274 0.000000 26 H 2.661352 2.173130 3.085863 2.490034 1.107225 27 H 3.835976 2.176564 2.494609 2.491532 1.104780 28 C 3.452007 2.571671 2.850033 3.518316 1.546636 29 H 4.190276 3.518738 3.883772 4.342155 2.191646 30 H 4.230928 2.938558 2.783969 3.910519 2.191711 26 27 28 29 30 26 H 0.000000 27 H 1.771795 0.000000 28 C 2.174332 2.180292 0.000000 29 H 2.441806 2.575875 1.106596 0.000000 30 H 3.085788 2.454890 1.109307 1.773200 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 -0.778728 -0.697966 -0.964383 2 6 0 0.800894 -0.720120 -0.958492 3 6 0 0.700522 0.757438 -0.542326 4 6 0 -0.642471 0.777699 -0.553100 5 1 0 -1.192355 -0.857104 -1.973705 6 1 0 1.206297 -0.866247 -1.974744 7 6 0 1.857572 1.556896 -0.107417 8 1 0 2.214161 2.221471 -0.919361 9 1 0 1.575441 2.223892 0.731984 10 6 0 2.981937 0.588870 0.326314 11 1 0 3.675537 1.105949 1.012607 12 1 0 3.577573 0.295605 -0.558726 13 6 0 2.417502 -0.672505 1.004339 14 1 0 3.245803 -1.270041 1.426117 15 1 0 1.786166 -0.367295 1.862011 16 6 0 1.582233 -1.554558 0.052015 17 1 0 2.248366 -2.255429 -0.484905 18 1 0 0.897116 -2.187254 0.648194 19 6 0 -1.586387 -1.455723 0.082081 20 1 0 -1.817176 -2.478656 -0.262827 21 1 0 -1.000061 -1.566301 1.015515 22 6 0 -2.887723 -0.680006 0.369647 23 1 0 -3.505442 -0.646151 -0.548209 24 1 0 -3.483715 -1.226744 1.123473 25 6 0 -2.628739 0.754635 0.866041 26 1 0 -2.097536 0.714924 1.836707 27 1 0 -3.591626 1.261559 1.056872 28 6 0 -1.792274 1.592610 -0.129050 29 1 0 -1.474148 2.542189 0.341746 30 1 0 -2.410427 1.872013 -1.006765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7528756 0.7060336 0.5972044 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 419.5660724158 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 -0.000004 0.000068 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) = 0.837039259198E-02 A.U. after 10 cycles NFock= 9 Conv=0.46D-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 -0.000034765 -0.000001120 0.000036784 2 6 0.000033471 0.000012552 -0.000016219 3 6 0.000033869 -0.000046460 0.000035446 4 6 -0.000004545 0.000038741 -0.000032294 5 1 0.000000238 0.000003481 -0.000010908 6 1 0.000000386 -0.000007864 0.000011063 7 6 0.000015020 0.000009424 -0.000023292 8 1 0.000003297 0.000000852 0.000018544 9 1 -0.000005119 0.000015644 0.000011288 10 6 -0.000008372 0.000001118 -0.000014585 11 1 -0.000001380 -0.000004866 -0.000000759 12 1 -0.000001661 -0.000007247 0.000000647 13 6 -0.000045279 0.000026179 0.000042143 14 1 0.000014835 0.000002438 -0.000007380 15 1 0.000007725 -0.000004791 -0.000021803 16 6 0.000011135 -0.000049541 -0.000034148 17 1 -0.000023185 0.000026395 -0.000001893 18 1 0.000006497 0.000021376 0.000000034 19 6 -0.000009914 0.000000226 -0.000015683 20 1 -0.000000697 -0.000003463 0.000005854 21 1 -0.000000448 -0.000004391 0.000015353 22 6 0.000000568 -0.000000005 0.000004851 23 1 0.000001798 -0.000001479 0.000002138 24 1 0.000002579 0.000000921 -0.000001463 25 6 0.000016722 -0.000003720 -0.000009061 26 1 -0.000002981 -0.000001875 -0.000000631 27 1 -0.000005357 0.000002955 0.000000150 28 6 -0.000008591 -0.000026642 0.000006387 29 1 0.000002272 -0.000000550 -0.000000722 30 1 0.000001883 0.000001712 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049541 RMS 0.000017097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030968 RMS 0.000006743 Search for a local minimum. Step number 21 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 DE= -4.72D-07 DEPred=-3.67D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.17D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00041 0.00284 0.00401 0.00577 0.00847 Eigenvalues --- 0.00939 0.01357 0.01829 0.02050 0.02489 Eigenvalues --- 0.02740 0.02838 0.03383 0.03457 0.03625 Eigenvalues --- 0.04023 0.04103 0.04384 0.04669 0.04824 Eigenvalues --- 0.05021 0.05316 0.05421 0.05541 0.05636 Eigenvalues --- 0.05880 0.06059 0.06170 0.06508 0.06572 Eigenvalues --- 0.07147 0.07809 0.08189 0.08272 0.08347 Eigenvalues --- 0.08360 0.08626 0.08941 0.08998 0.09074 Eigenvalues --- 0.09176 0.10052 0.10372 0.11762 0.12143 Eigenvalues --- 0.12230 0.14802 0.15709 0.17063 0.18029 Eigenvalues --- 0.19628 0.20678 0.22186 0.23985 0.25502 Eigenvalues --- 0.26451 0.26788 0.28170 0.28701 0.28777 Eigenvalues --- 0.29847 0.30855 0.31506 0.31715 0.32003 Eigenvalues --- 0.32148 0.32207 0.32369 0.32457 0.32559 Eigenvalues --- 0.32631 0.32888 0.33159 0.33586 0.34029 Eigenvalues --- 0.34503 0.34625 0.35020 0.35313 0.36489 Eigenvalues --- 0.38091 0.38450 0.43781 0.53758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.16643901D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99595 0.10688 -0.20349 0.11907 -0.01841 Iteration 1 RMS(Cart)= 0.00045330 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98537 0.00002 -0.00002 0.00008 0.00006 2.98543 R2 2.90632 0.00000 0.00001 0.00001 0.00002 2.90634 R3 2.08311 0.00001 0.00010 -0.00003 0.00007 2.08318 R4 2.87934 0.00001 -0.00002 0.00001 -0.00001 2.87933 R5 2.90701 -0.00001 0.00003 0.00000 0.00004 2.90705 R6 2.08596 -0.00001 -0.00002 -0.00001 -0.00003 2.08593 R7 2.88324 -0.00003 -0.00001 -0.00002 -0.00002 2.88322 R8 2.53826 0.00002 -0.00002 0.00006 0.00003 2.53829 R9 2.78184 0.00001 0.00000 0.00003 0.00003 2.78188 R10 2.78114 -0.00001 -0.00003 0.00002 0.00000 2.78113 R11 2.09416 -0.00001 -0.00002 -0.00004 -0.00006 2.09410 R12 2.09502 0.00002 0.00007 0.00002 0.00009 2.09510 R13 2.92107 -0.00002 0.00000 -0.00006 -0.00006 2.92101 R14 2.08680 0.00000 -0.00001 -0.00002 -0.00003 2.08677 R15 2.09076 0.00000 0.00001 0.00000 0.00002 2.09077 R16 2.90881 -0.00001 0.00002 -0.00004 -0.00002 2.90879 R17 2.08815 0.00001 -0.00002 0.00003 0.00001 2.08816 R18 2.09354 -0.00002 0.00003 -0.00009 -0.00006 2.09348 R19 2.91693 0.00001 0.00001 0.00001 0.00003 2.91695 R20 2.09004 -0.00003 0.00005 -0.00011 -0.00006 2.08998 R21 2.09164 -0.00002 -0.00005 -0.00004 -0.00009 2.09156 R22 2.08609 0.00000 0.00002 0.00000 0.00001 2.08610 R23 2.09351 0.00001 0.00003 0.00002 0.00005 2.09356 R24 2.91405 -0.00001 -0.00001 0.00000 -0.00001 2.91403 R25 2.09170 0.00000 0.00000 0.00000 0.00000 2.09170 R26 2.08931 0.00000 -0.00003 0.00001 -0.00002 2.08929 R27 2.91022 -0.00001 -0.00004 0.00004 -0.00001 2.91022 R28 2.09235 0.00000 0.00001 -0.00001 0.00000 2.09235 R29 2.08773 0.00001 -0.00002 0.00003 0.00002 2.08775 R30 2.92272 -0.00001 0.00000 -0.00001 -0.00001 2.92271 R31 2.09116 0.00000 -0.00003 0.00006 0.00003 2.09119 R32 2.09629 0.00000 0.00000 0.00000 0.00000 2.09628 A1 1.49459 -0.00001 0.00000 -0.00001 -0.00001 1.49458 A2 1.95690 0.00000 -0.00009 0.00001 -0.00008 1.95682 A3 2.11821 0.00001 0.00006 -0.00001 0.00006 2.11827 A4 2.00052 0.00000 -0.00023 0.00007 -0.00016 2.00036 A5 1.91822 0.00001 0.00014 0.00000 0.00014 1.91835 A6 1.93709 0.00000 0.00008 -0.00004 0.00004 1.93713 A7 1.49302 0.00000 0.00000 0.00000 0.00000 1.49302 A8 1.94513 0.00000 -0.00004 0.00002 -0.00002 1.94511 A9 1.98251 0.00000 0.00008 0.00004 0.00012 1.98263 A10 1.96009 0.00000 -0.00003 0.00001 -0.00002 1.96008 A11 1.92759 0.00000 -0.00001 -0.00004 -0.00005 1.92754 A12 1.64843 0.00000 -0.00001 0.00000 -0.00001 1.64842 A13 2.15348 0.00002 0.00001 0.00009 0.00010 2.15358 A14 2.46555 -0.00001 0.00000 -0.00007 -0.00007 2.46548 A15 1.64713 0.00000 0.00001 0.00001 0.00001 1.64714 A16 2.14019 -0.00001 -0.00009 -0.00006 -0.00015 2.14005 A17 2.47704 0.00001 0.00004 0.00003 0.00007 2.47711 A18 1.94136 0.00001 0.00005 0.00011 0.00016 1.94152 A19 1.92880 0.00001 -0.00004 0.00003 -0.00001 1.92879 A20 1.89074 -0.00002 0.00001 -0.00012 -0.00010 1.89064 A21 1.85025 -0.00001 -0.00006 -0.00002 -0.00008 1.85018 A22 1.92526 0.00000 0.00005 -0.00003 0.00001 1.92527 A23 1.92776 0.00001 -0.00002 0.00003 0.00001 1.92777 A24 1.91560 0.00000 0.00001 0.00002 0.00003 1.91563 A25 1.91042 0.00000 0.00002 0.00002 0.00003 1.91046 A26 1.94986 0.00000 -0.00003 -0.00004 -0.00006 1.94980 A27 1.85784 0.00000 0.00002 0.00000 0.00003 1.85787 A28 1.91800 0.00000 0.00003 0.00002 0.00004 1.91805 A29 1.90981 0.00000 -0.00004 -0.00002 -0.00007 1.90975 A30 1.91388 -0.00001 0.00002 -0.00011 -0.00009 1.91379 A31 1.90098 0.00000 0.00003 0.00006 0.00009 1.90107 A32 1.97679 0.00001 -0.00011 -0.00007 -0.00018 1.97662 A33 1.85526 0.00001 -0.00004 0.00012 0.00008 1.85534 A34 1.90934 0.00000 0.00007 0.00002 0.00009 1.90943 A35 1.90360 0.00000 0.00004 -0.00001 0.00003 1.90363 A36 1.95326 -0.00001 -0.00001 -0.00008 -0.00008 1.95318 A37 1.91079 -0.00001 -0.00011 -0.00001 -0.00012 1.91067 A38 1.93090 0.00001 0.00003 0.00005 0.00008 1.93098 A39 1.91316 0.00001 -0.00007 0.00012 0.00004 1.91320 A40 1.90634 -0.00001 0.00006 -0.00017 -0.00011 1.90623 A41 1.84632 0.00001 0.00010 0.00010 0.00020 1.84653 A42 1.93593 0.00001 0.00005 0.00000 0.00005 1.93598 A43 1.92600 0.00001 0.00004 0.00004 0.00008 1.92607 A44 1.90205 -0.00001 0.00000 -0.00001 -0.00001 1.90205 A45 1.85606 0.00000 -0.00003 -0.00003 -0.00007 1.85600 A46 1.92621 0.00000 -0.00002 0.00003 0.00000 1.92621 A47 1.91742 0.00000 -0.00004 -0.00002 -0.00006 1.91736 A48 1.90891 0.00000 -0.00001 0.00000 -0.00001 1.90890 A49 1.91060 0.00000 0.00001 -0.00001 0.00001 1.91061 A50 1.96797 0.00000 -0.00005 0.00001 -0.00004 1.96793 A51 1.85425 0.00000 0.00000 -0.00001 -0.00001 1.85424 A52 1.90990 0.00000 0.00002 0.00001 0.00003 1.90993 A53 1.90875 0.00000 0.00003 -0.00001 0.00002 1.90877 A54 1.90694 0.00000 -0.00001 0.00000 -0.00001 1.90692 A55 1.91405 0.00000 0.00002 -0.00001 0.00001 1.91406 A56 1.96958 0.00000 0.00000 0.00005 0.00004 1.96962 A57 1.85789 0.00000 0.00000 -0.00002 -0.00002 1.85787 A58 1.90075 0.00000 0.00000 0.00001 0.00001 1.90076 A59 1.91123 0.00000 0.00000 -0.00002 -0.00003 1.91120 A60 1.88379 0.00001 0.00003 0.00001 0.00004 1.88383 A61 1.95318 -0.00001 -0.00003 0.00000 -0.00003 1.95315 A62 1.92500 0.00000 0.00000 0.00000 0.00001 1.92501 A63 1.92482 0.00000 -0.00003 0.00001 -0.00002 1.92480 A64 1.92214 0.00000 0.00000 0.00001 0.00001 1.92215 A65 1.85531 0.00000 0.00002 -0.00003 -0.00001 1.85530 A66 3.45311 0.00000 -0.00003 0.00001 -0.00002 3.45309 A67 2.13431 -0.00001 0.00000 -0.00001 -0.00001 2.13430 D1 0.00387 0.00000 0.00008 0.00019 0.00027 0.00414 D2 -1.97914 0.00000 0.00000 0.00014 0.00013 -1.97900 D3 2.00811 0.00000 -0.00018 0.00026 0.00008 2.00819 D4 0.02510 0.00000 -0.00026 0.00021 -0.00005 0.02505 D5 -1.92809 0.00000 -0.00009 0.00020 0.00010 -1.92798 D6 2.37209 -0.00001 -0.00017 0.00015 -0.00003 2.37206 D7 -0.00443 -0.00001 -0.00009 -0.00021 -0.00031 -0.00474 D8 -2.98057 0.00000 0.00009 -0.00013 -0.00004 -2.98061 D9 -1.96552 0.00000 0.00003 -0.00023 -0.00020 -1.96571 D10 1.34153 0.00000 0.00022 -0.00014 0.00007 1.34160 D11 2.12204 0.00000 -0.00001 -0.00023 -0.00023 2.12181 D12 -0.85410 0.00000 0.00018 -0.00014 0.00004 -0.85406 D13 0.21251 0.00001 0.00068 0.00039 0.00108 0.21359 D14 -2.40338 0.00001 0.00097 0.00035 0.00132 -2.40207 D15 2.08155 0.00000 0.00080 0.00020 0.00101 2.08256 D16 2.47698 0.00000 0.00036 0.00050 0.00087 2.47785 D17 -0.13891 0.00000 0.00065 0.00046 0.00110 -0.13781 D18 -1.93716 -0.00001 0.00048 0.00031 0.00079 -1.93637 D19 -1.71538 0.00000 0.00053 0.00038 0.00092 -1.71446 D20 1.95191 0.00000 0.00082 0.00034 0.00116 1.95307 D21 0.15366 -0.00001 0.00065 0.00020 0.00085 0.15451 D22 -1.58504 0.00000 0.00001 0.00010 0.00012 -1.58493 D23 0.46727 0.00000 0.00003 0.00008 0.00011 0.46739 D24 2.57412 0.00000 0.00001 0.00008 0.00008 2.57421 D25 3.00111 0.00000 -0.00011 0.00012 0.00001 3.00112 D26 -1.22976 0.00000 -0.00009 0.00010 0.00001 -1.22975 D27 0.87709 0.00000 -0.00011 0.00010 -0.00002 0.87707 D28 0.76985 0.00000 0.00003 0.00006 0.00010 0.76994 D29 2.82217 0.00000 0.00005 0.00004 0.00009 2.82226 D30 -1.35417 0.00000 0.00002 0.00004 0.00006 -1.35410 D31 -0.00443 -0.00001 -0.00009 -0.00021 -0.00031 -0.00474 D32 2.98402 0.00000 -0.00008 -0.00013 -0.00020 2.98382 D33 1.94125 0.00000 -0.00013 -0.00019 -0.00032 1.94093 D34 -1.35348 0.00000 -0.00011 -0.00010 -0.00021 -1.35369 D35 -2.13874 0.00000 -0.00009 -0.00020 -0.00029 -2.13904 D36 0.84971 0.00000 -0.00008 -0.00011 -0.00019 0.84952 D37 -0.29154 0.00001 0.00069 0.00027 0.00096 -0.29058 D38 -2.41638 0.00000 0.00086 0.00018 0.00104 -2.41534 D39 1.83870 0.00000 0.00079 0.00003 0.00082 1.83952 D40 1.94105 0.00001 0.00077 0.00030 0.00107 1.94212 D41 -0.18379 0.00000 0.00094 0.00021 0.00115 -0.18264 D42 -2.21190 0.00000 0.00087 0.00006 0.00093 -2.21097 D43 0.00455 0.00001 0.00010 0.00022 0.00031 0.00487 D44 2.91927 0.00000 -0.00018 0.00008 -0.00010 2.91917 D45 -2.93204 0.00000 0.00007 0.00007 0.00014 -2.93191 D46 -0.01732 -0.00001 -0.00021 -0.00007 -0.00028 -0.01760 D47 1.77460 -0.00001 -0.00039 0.00003 -0.00036 1.77424 D48 -2.45833 0.00000 -0.00046 0.00009 -0.00036 -2.45869 D49 -0.34421 0.00000 -0.00049 0.00008 -0.00041 -0.34462 D50 -1.61251 0.00000 -0.00036 0.00019 -0.00017 -1.61268 D51 0.43775 0.00000 -0.00043 0.00026 -0.00017 0.43758 D52 2.55187 0.00000 -0.00046 0.00024 -0.00022 2.55165 D53 0.79399 0.00000 -0.00006 0.00005 -0.00001 0.79398 D54 2.91504 0.00000 -0.00009 0.00007 -0.00003 2.91501 D55 -1.30660 0.00000 -0.00008 0.00003 -0.00005 -1.30665 D56 -2.07806 0.00000 0.00025 0.00020 0.00046 -2.07760 D57 0.04299 0.00000 0.00022 0.00022 0.00044 0.04343 D58 2.10453 0.00000 0.00023 0.00019 0.00042 2.10495 D59 -2.74859 0.00000 0.00039 -0.00018 0.00021 -2.74838 D60 1.50157 0.00000 0.00035 -0.00020 0.00014 1.50171 D61 -0.61654 0.00000 0.00041 -0.00017 0.00024 -0.61630 D62 1.40590 0.00000 0.00029 -0.00022 0.00007 1.40597 D63 -0.62713 -0.00001 0.00025 -0.00024 0.00000 -0.62713 D64 -2.74524 0.00000 0.00031 -0.00021 0.00010 -2.74514 D65 -0.63383 0.00000 0.00034 -0.00020 0.00015 -0.63368 D66 -2.66685 0.00000 0.00030 -0.00022 0.00008 -2.66677 D67 1.49822 0.00000 0.00037 -0.00019 0.00018 1.49840 D68 -3.00320 0.00000 0.00020 0.00025 0.00045 -3.00275 D69 -0.97963 0.00000 0.00017 0.00036 0.00054 -0.97909 D70 1.14181 0.00001 0.00017 0.00036 0.00052 1.14233 D71 -0.87253 0.00000 0.00021 0.00027 0.00048 -0.87206 D72 1.15104 0.00000 0.00019 0.00038 0.00056 1.15160 D73 -3.01071 0.00001 0.00018 0.00037 0.00055 -3.01016 D74 1.16152 0.00000 0.00022 0.00027 0.00049 1.16201 D75 -3.09810 0.00000 0.00020 0.00038 0.00058 -3.09752 D76 -0.97666 0.00000 0.00019 0.00037 0.00057 -0.97609 D77 -0.60816 0.00000 -0.00074 -0.00034 -0.00107 -0.60923 D78 1.51532 -0.00001 -0.00093 -0.00032 -0.00125 1.51407 D79 -2.75240 0.00000 -0.00082 -0.00022 -0.00104 -2.75344 D80 -2.74886 0.00001 -0.00074 -0.00016 -0.00090 -2.74975 D81 -0.62538 0.00000 -0.00093 -0.00014 -0.00107 -0.62645 D82 1.39008 0.00001 -0.00082 -0.00004 -0.00087 1.38922 D83 1.51181 0.00000 -0.00075 -0.00031 -0.00106 1.51076 D84 -2.64789 -0.00001 -0.00094 -0.00029 -0.00123 -2.64913 D85 -0.63243 0.00000 -0.00083 -0.00019 -0.00102 -0.63346 D86 1.10986 0.00000 0.00004 0.00007 0.00011 1.10997 D87 3.13485 0.00000 0.00004 0.00006 0.00010 3.13495 D88 -1.01937 0.00000 0.00006 0.00005 0.00010 -1.01926 D89 -1.02004 0.00000 -0.00002 0.00006 0.00005 -1.02000 D90 1.00495 0.00000 -0.00001 0.00005 0.00004 1.00499 D91 3.13391 0.00000 0.00000 0.00004 0.00005 3.13396 D92 -3.06122 0.00000 0.00006 0.00010 0.00016 -3.06106 D93 -1.03623 0.00000 0.00006 0.00009 0.00015 -1.03608 D94 1.09274 0.00001 0.00008 0.00008 0.00016 1.09289 D95 -1.11011 0.00000 0.00013 -0.00016 -0.00003 -1.11013 D96 -3.14031 0.00000 0.00013 -0.00012 0.00000 -3.14031 D97 1.00714 0.00000 0.00012 -0.00012 0.00000 1.00714 D98 3.04441 0.00000 0.00016 -0.00017 -0.00001 3.04440 D99 1.01420 0.00000 0.00016 -0.00014 0.00002 1.01423 D100 -1.12153 0.00000 0.00016 -0.00013 0.00002 -1.12151 D101 1.01990 0.00000 0.00013 -0.00016 -0.00003 1.01987 D102 -1.01030 0.00000 0.00013 -0.00013 0.00000 -1.01030 D103 3.13715 0.00000 0.00013 -0.00013 0.00000 3.13715 D104 -0.82198 0.00000 -0.00016 0.00006 -0.00010 -0.82209 D105 -2.96052 0.00000 -0.00012 0.00004 -0.00008 -2.96060 D106 1.28040 0.00000 -0.00014 0.00007 -0.00006 1.28034 D107 1.29876 0.00000 -0.00017 0.00009 -0.00009 1.29868 D108 -0.83978 0.00000 -0.00014 0.00007 -0.00006 -0.83984 D109 -2.88204 0.00000 -0.00015 0.00010 -0.00005 -2.88209 D110 -2.95930 0.00000 -0.00018 0.00006 -0.00012 -2.95943 D111 1.18534 0.00000 -0.00014 0.00004 -0.00010 1.18524 D112 -0.85692 0.00000 -0.00015 0.00007 -0.00008 -0.85701 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002691 0.001800 NO RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-5.166779D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717652 -0.811396 -0.911912 2 6 0 0.854012 -0.653204 -0.938088 3 6 0 0.587094 0.843635 -0.704140 4 6 0 -0.749341 0.709881 -0.688188 5 1 0 -1.117901 -1.140799 -1.884804 6 1 0 1.265656 -0.877722 -1.937375 7 6 0 1.647414 1.817171 -0.395847 8 1 0 1.919170 2.411634 -1.290701 9 1 0 1.296385 2.547203 0.361124 10 6 0 2.878899 1.044522 0.129269 11 1 0 3.513201 1.718267 0.731885 12 1 0 3.497998 0.712841 -0.725601 13 6 0 2.468378 -0.178528 0.968885 14 1 0 3.362984 -0.620774 1.443371 15 1 0 1.811767 0.157222 1.795566 16 6 0 1.734189 -1.261374 0.149699 17 1 0 2.473175 -1.942523 -0.311935 18 1 0 1.131511 -1.889336 0.833410 19 6 0 -1.424449 -1.519758 0.237105 20 1 0 -1.538300 -2.597223 0.025595 21 1 0 -0.822210 -1.446009 1.164051 22 6 0 -2.804350 -0.867084 0.455690 23 1 0 -3.428884 -1.018201 -0.445587 24 1 0 -3.327456 -1.379761 1.283873 25 6 0 -2.708775 0.638268 0.766246 26 1 0 -2.169095 0.780326 1.722548 27 1 0 -3.722216 1.052428 0.914461 28 6 0 -1.982271 1.435294 -0.342358 29 1 0 -1.772293 2.466078 0.001132 30 1 0 -2.635239 1.531163 -1.233985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579822 0.000000 3 C 2.117701 1.538345 0.000000 4 C 1.537966 2.119243 1.343206 0.000000 5 H 1.102372 2.241085 2.870358 2.234445 0.000000 6 H 2.233715 1.103827 2.223598 2.853273 2.398608 7 C 3.573405 2.650710 1.472105 2.656311 4.314341 8 H 4.181415 3.263760 2.139416 3.221791 4.711321 9 H 4.117907 3.482277 2.130734 2.943095 4.947154 10 C 4.178955 2.849858 2.446896 3.734213 4.980615 11 H 5.196285 3.934968 3.374797 4.604641 6.038910 12 H 4.486615 2.983603 2.913920 4.247505 5.107470 13 C 3.753493 2.543234 2.717179 3.726778 4.683045 14 H 4.715430 3.459384 3.802876 4.819274 5.605846 15 H 3.829703 3.007815 2.866970 3.610227 4.879851 16 C 2.709432 1.525733 2.544785 3.279607 3.505447 17 H 3.438139 2.162429 3.387301 4.190635 4.001563 18 H 2.761794 2.177897 3.182701 3.550886 3.606778 19 C 1.523673 2.706174 3.243127 2.506637 2.177173 20 H 2.177513 3.229714 4.109662 3.474029 2.438756 21 H 2.173313 2.803079 3.273950 2.843230 3.078328 22 C 2.495545 3.920711 3.971606 2.831667 2.897748 23 H 2.758805 4.326543 4.434113 3.197667 2.725255 24 H 3.457685 4.790581 4.921319 3.860350 3.870368 25 C 2.980321 4.155251 3.614826 2.441288 3.567076 26 H 3.403035 4.274712 3.672791 2.798626 4.220038 27 H 3.979558 5.223311 4.607995 3.394673 4.407787 28 C 2.640316 3.572285 2.661312 1.471713 3.124505 29 H 3.561988 4.184439 2.948972 2.146118 4.122444 30 H 3.044414 4.127213 3.337193 2.128147 3.140901 6 7 8 9 10 6 H 0.000000 7 C 3.128017 0.000000 8 H 3.415425 1.108152 0.000000 9 H 4.124822 1.108682 1.770527 0.000000 10 C 3.250937 1.545733 2.192348 2.194575 0.000000 11 H 4.349203 2.182367 2.666935 2.395594 1.104273 12 H 2.996937 2.180125 2.387034 3.064793 1.106390 13 C 3.222074 2.553290 3.480847 3.028622 1.539263 14 H 3.986759 3.502781 4.330732 3.934230 2.175870 15 H 3.912058 2.754040 3.823474 2.834652 2.168552 16 C 2.173152 3.127713 3.949678 3.839484 2.574477 17 H 2.287785 3.850223 4.497064 4.689935 3.046590 18 H 2.952729 3.938962 4.861131 4.464653 3.486646 19 C 3.518130 4.579526 5.382362 4.894742 5.010585 20 H 3.830419 5.460152 6.226988 5.883294 5.725792 21 H 3.781664 4.379574 5.331265 4.591175 4.579490 22 C 4.721422 5.267688 6.009286 5.336884 6.005007 23 H 4.927867 5.814689 6.409343 5.974200 6.661337 24 H 5.632509 6.147451 6.966362 6.136157 6.762329 25 C 5.040229 4.660113 5.365980 4.455275 5.638518 26 H 5.285989 4.486467 5.334299 4.121272 5.300054 27 H 6.061132 5.579845 6.207691 5.265634 6.647655 28 C 4.294549 3.650110 4.132050 3.532820 4.899603 29 H 4.916091 3.503294 3.911355 3.090787 4.865268 30 H 4.638369 4.373258 4.639083 4.362841 5.700965 11 12 13 14 15 11 H 0.000000 12 H 1.770701 0.000000 13 C 2.178453 2.173922 0.000000 14 H 2.449468 2.549745 1.105006 0.000000 15 H 2.542274 3.083565 1.107822 1.770760 0.000000 16 C 3.518819 2.788314 1.543585 2.176449 2.174239 17 H 3.946213 2.876167 2.179954 2.370628 3.047614 18 H 4.324067 3.847350 2.175416 2.638328 2.361545 19 C 5.925369 5.490153 4.181926 5.018243 3.964109 20 H 6.681315 6.073311 4.774238 5.471656 4.684305 21 H 5.384720 5.186098 3.531653 4.274913 3.147539 22 C 6.831674 6.603878 5.342204 6.250775 4.914571 23 H 7.554286 7.145390 6.122375 7.060848 5.819692 24 H 7.529745 7.416454 5.927383 6.735242 5.388484 25 C 6.315106 6.383980 5.245106 6.237783 4.661138 26 H 5.843768 6.173648 4.795160 5.713572 4.029993 27 H 7.268283 7.411924 6.312026 7.299275 5.674743 28 C 5.606629 5.540953 4.912439 5.998999 4.538603 29 H 5.387919 5.601602 5.090558 6.162773 4.625613 30 H 6.457784 6.208438 5.815719 6.912145 5.553536 16 17 18 19 20 16 C 0.000000 17 H 1.105970 0.000000 18 H 1.106805 1.764853 0.000000 19 C 3.170393 3.958743 2.650490 0.000000 20 H 3.536817 4.078540 2.877770 1.103916 0.000000 21 H 2.756479 3.644808 2.030490 1.107862 1.770356 22 C 4.565899 5.440413 4.083953 1.542041 2.186606 23 H 5.202962 5.975495 4.815798 2.176094 2.507914 24 H 5.188508 6.042402 4.510540 2.176409 2.503309 25 C 4.871212 5.888597 4.597945 2.566430 3.519514 26 H 4.677394 5.753581 4.337241 2.837503 3.832152 27 H 5.975860 6.989753 5.676197 3.514923 4.345057 28 C 4.618031 5.591205 4.704385 3.062561 4.073536 29 H 5.119706 6.128440 5.300415 4.007938 5.068764 30 H 5.367005 6.246004 5.492025 3.596976 4.453470 21 22 23 24 25 21 H 0.000000 22 C 2.183073 0.000000 23 H 3.093332 1.106878 0.000000 24 H 2.508984 1.105606 1.769758 0.000000 25 C 2.839293 1.540021 2.175083 2.173280 0.000000 26 H 2.661312 2.173117 3.085868 2.490023 1.107226 27 H 3.835951 2.176574 2.494650 2.491555 1.104789 28 C 3.452089 2.571700 2.850085 3.518336 1.546630 29 H 4.190401 3.518769 3.883820 4.342170 2.191641 30 H 4.230981 2.938569 2.784008 3.910531 2.191711 26 27 28 29 30 26 H 0.000000 27 H 1.771788 0.000000 28 C 2.174334 2.180273 0.000000 29 H 2.441820 2.575806 1.106613 0.000000 30 H 3.085796 2.454898 1.109305 1.773205 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 -0.778718 -0.698018 -0.964328 2 6 0 0.800939 -0.720143 -0.958735 3 6 0 0.700613 0.757404 -0.542446 4 6 0 -0.642395 0.777741 -0.553364 5 1 0 -1.192464 -0.857188 -1.973636 6 1 0 1.206126 -0.866328 -1.975046 7 6 0 1.857610 1.556919 -0.107444 8 1 0 2.214532 2.221342 -0.919325 9 1 0 1.575296 2.224139 0.731777 10 6 0 2.981691 0.588842 0.326789 11 1 0 3.675080 1.105873 1.013309 12 1 0 3.577629 0.295378 -0.557991 13 6 0 2.416789 -0.672409 1.004627 14 1 0 3.244856 -1.269736 1.427173 15 1 0 1.784666 -0.367150 1.861660 16 6 0 1.582468 -1.554607 0.051584 17 1 0 2.249250 -2.254622 -0.485586 18 1 0 0.897644 -2.187977 0.647299 19 6 0 -1.586234 -1.455721 0.082278 20 1 0 -1.817013 -2.478719 -0.262463 21 1 0 -0.999870 -1.566214 1.015727 22 6 0 -2.887568 -0.680034 0.369905 23 1 0 -3.505420 -0.646383 -0.547868 24 1 0 -3.483417 -1.226669 1.123906 25 6 0 -2.628534 0.754696 0.866005 26 1 0 -2.097195 0.715150 1.836605 27 1 0 -3.591403 1.261643 1.056913 28 6 0 -1.792260 1.592566 -0.129326 29 1 0 -1.474175 2.542269 0.341289 30 1 0 -2.410531 1.871772 -1.007017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7527130 0.7060989 0.5972682 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 419.5701252237 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000017 -0.000004 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) = 0.837033991371E-02 A.U. after 8 cycles NFock= 7 Conv=0.58D-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 -0.000016938 0.000004069 -0.000008894 2 6 0.000002266 0.000020198 0.000011589 3 6 0.000003813 -0.000035960 -0.000008901 4 6 0.000008023 0.000011046 0.000010632 5 1 0.000002496 -0.000002633 0.000006231 6 1 -0.000001015 0.000001753 0.000002758 7 6 -0.000008022 0.000013956 -0.000004356 8 1 -0.000001580 0.000000119 0.000003371 9 1 -0.000000949 -0.000000040 -0.000001044 10 6 0.000005785 0.000003791 -0.000013139 11 1 0.000002972 -0.000000933 0.000002472 12 1 -0.000000025 -0.000000087 0.000000448 13 6 -0.000018040 0.000009867 0.000027240 14 1 0.000005875 -0.000007397 -0.000004004 15 1 0.000002902 -0.000001862 -0.000010616 16 6 0.000016919 -0.000022591 -0.000015040 17 1 -0.000010499 0.000010673 0.000007412 18 1 -0.000002597 -0.000000783 0.000000376 19 6 0.000002546 0.000004446 -0.000003832 20 1 0.000000954 0.000001278 0.000000406 21 1 -0.000001497 -0.000000647 -0.000000352 22 6 0.000002906 0.000003823 -0.000003814 23 1 0.000000317 0.000000911 0.000001827 24 1 0.000000437 0.000000370 0.000001923 25 6 0.000008632 -0.000000419 -0.000004217 26 1 -0.000001817 -0.000001365 -0.000001235 27 1 -0.000003428 0.000000210 -0.000000551 28 6 -0.000001333 -0.000006512 0.000006368 29 1 -0.000000669 -0.000005915 -0.000002762 30 1 0.000001565 0.000000635 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035960 RMS 0.000008333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016682 RMS 0.000003113 Search for a local minimum. Step number 22 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 DE= -5.27D-08 DEPred=-5.17D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.57D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00041 0.00264 0.00395 0.00576 0.00834 Eigenvalues --- 0.00980 0.01366 0.01842 0.02069 0.02542 Eigenvalues --- 0.02775 0.02803 0.03387 0.03428 0.03581 Eigenvalues --- 0.04003 0.04110 0.04389 0.04684 0.04826 Eigenvalues --- 0.04954 0.05346 0.05420 0.05543 0.05636 Eigenvalues --- 0.05983 0.06096 0.06202 0.06540 0.06622 Eigenvalues --- 0.07146 0.07798 0.08161 0.08306 0.08352 Eigenvalues --- 0.08391 0.08619 0.08940 0.08991 0.09102 Eigenvalues --- 0.09161 0.10056 0.10639 0.11753 0.12173 Eigenvalues --- 0.12237 0.14773 0.15670 0.17060 0.18014 Eigenvalues --- 0.19339 0.19656 0.22337 0.23992 0.25426 Eigenvalues --- 0.26663 0.27024 0.28152 0.28661 0.28951 Eigenvalues --- 0.29863 0.30760 0.31471 0.31815 0.32019 Eigenvalues --- 0.32149 0.32174 0.32433 0.32491 0.32579 Eigenvalues --- 0.32643 0.32877 0.33231 0.33712 0.34042 Eigenvalues --- 0.34453 0.34574 0.34962 0.35310 0.37014 Eigenvalues --- 0.38236 0.38547 0.43126 0.53998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.29163403D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11867 -0.01399 -0.15823 0.06873 -0.01519 Iteration 1 RMS(Cart)= 0.00017287 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98543 0.00000 0.00002 0.00002 0.00004 2.98547 R2 2.90634 -0.00001 0.00000 -0.00001 -0.00001 2.90632 R3 2.08318 -0.00001 0.00000 -0.00001 -0.00001 2.08317 R4 2.87933 -0.00001 -0.00005 0.00003 -0.00002 2.87930 R5 2.90705 -0.00002 -0.00003 -0.00005 -0.00008 2.90697 R6 2.08593 0.00000 -0.00001 0.00000 -0.00001 2.08592 R7 2.88322 0.00000 0.00001 0.00000 0.00001 2.88323 R8 2.53829 -0.00001 0.00001 -0.00001 -0.00001 2.53828 R9 2.78188 0.00000 -0.00002 0.00003 0.00002 2.78189 R10 2.78113 -0.00001 0.00002 -0.00004 -0.00002 2.78111 R11 2.09410 0.00000 -0.00002 -0.00001 -0.00002 2.09408 R12 2.09510 0.00000 0.00002 0.00000 0.00002 2.09512 R13 2.92101 0.00000 -0.00001 0.00002 0.00002 2.92103 R14 2.08677 0.00000 0.00000 0.00000 0.00000 2.08677 R15 2.09077 0.00000 0.00000 0.00000 0.00000 2.09077 R16 2.90879 0.00001 0.00002 0.00004 0.00006 2.90885 R17 2.08816 0.00001 0.00001 0.00001 0.00002 2.08818 R18 2.09348 -0.00001 -0.00002 -0.00002 -0.00004 2.09344 R19 2.91695 0.00000 -0.00001 0.00004 0.00003 2.91698 R20 2.08998 -0.00002 -0.00002 -0.00003 -0.00005 2.08993 R21 2.09156 0.00000 -0.00002 0.00001 -0.00001 2.09155 R22 2.08610 0.00000 0.00000 0.00000 0.00000 2.08610 R23 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 R24 2.91403 0.00000 0.00001 -0.00002 -0.00001 2.91402 R25 2.09170 0.00000 0.00000 -0.00001 -0.00001 2.09169 R26 2.08929 0.00000 0.00000 0.00000 0.00000 2.08929 R27 2.91022 -0.00001 0.00001 -0.00004 -0.00002 2.91019 R28 2.09235 0.00000 0.00000 -0.00001 -0.00001 2.09235 R29 2.08775 0.00000 0.00001 0.00000 0.00001 2.08776 R30 2.92271 -0.00001 0.00000 -0.00003 -0.00003 2.92268 R31 2.09119 -0.00001 0.00002 -0.00005 -0.00003 2.09116 R32 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A1 1.49458 0.00000 -0.00001 -0.00001 -0.00002 1.49457 A2 1.95682 0.00000 0.00000 0.00000 0.00000 1.95681 A3 2.11827 0.00000 0.00000 -0.00002 -0.00003 2.11824 A4 2.00036 0.00000 0.00002 0.00004 0.00005 2.00041 A5 1.91835 0.00000 0.00001 -0.00001 -0.00001 1.91835 A6 1.93713 0.00000 -0.00001 0.00001 0.00000 1.93713 A7 1.49302 0.00000 0.00000 0.00000 0.00000 1.49301 A8 1.94511 0.00000 -0.00001 -0.00002 -0.00003 1.94508 A9 1.98263 0.00000 0.00001 -0.00002 -0.00002 1.98262 A10 1.96008 0.00000 0.00001 0.00002 0.00004 1.96011 A11 1.92754 0.00000 0.00000 -0.00001 -0.00001 1.92753 A12 1.64842 0.00001 0.00001 0.00001 0.00002 1.64845 A13 2.15358 0.00001 0.00005 0.00003 0.00008 2.15366 A14 2.46548 -0.00001 -0.00008 -0.00004 -0.00012 2.46536 A15 1.64714 0.00000 0.00000 0.00000 -0.00001 1.64713 A16 2.14005 0.00000 -0.00002 -0.00002 -0.00003 2.14001 A17 2.47711 0.00000 0.00002 0.00002 0.00005 2.47716 A18 1.94152 0.00000 0.00004 0.00001 0.00006 1.94157 A19 1.92879 0.00000 -0.00003 0.00001 -0.00002 1.92877 A20 1.89064 -0.00001 -0.00002 -0.00004 -0.00006 1.89059 A21 1.85018 0.00000 -0.00002 -0.00001 -0.00002 1.85015 A22 1.92527 0.00000 0.00002 0.00002 0.00004 1.92531 A23 1.92777 0.00000 0.00000 0.00001 0.00001 1.92778 A24 1.91563 0.00000 0.00001 0.00003 0.00004 1.91567 A25 1.91046 0.00000 0.00001 0.00000 0.00002 1.91048 A26 1.94980 0.00000 0.00000 -0.00004 -0.00004 1.94977 A27 1.85787 0.00000 0.00000 0.00000 0.00000 1.85787 A28 1.91805 0.00000 0.00000 -0.00001 -0.00001 1.91803 A29 1.90975 0.00000 -0.00002 0.00001 0.00000 1.90974 A30 1.91379 0.00000 0.00000 0.00001 0.00000 1.91379 A31 1.90107 0.00000 0.00002 0.00000 0.00002 1.90109 A32 1.97662 0.00000 -0.00003 -0.00003 -0.00007 1.97655 A33 1.85534 0.00000 0.00003 0.00004 0.00007 1.85541 A34 1.90943 0.00000 -0.00003 -0.00003 -0.00006 1.90937 A35 1.90363 0.00000 0.00002 0.00002 0.00004 1.90367 A36 1.95318 -0.00001 -0.00002 -0.00004 -0.00006 1.95312 A37 1.91067 0.00000 -0.00001 0.00002 0.00001 1.91069 A38 1.93098 0.00000 0.00000 -0.00001 -0.00002 1.93097 A39 1.91320 0.00000 -0.00002 0.00000 -0.00002 1.91318 A40 1.90623 0.00000 0.00002 0.00003 0.00005 1.90628 A41 1.84653 0.00000 0.00003 0.00000 0.00003 1.84656 A42 1.93598 0.00000 0.00000 0.00001 0.00001 1.93599 A43 1.92607 0.00000 0.00000 0.00002 0.00002 1.92609 A44 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A45 1.85600 0.00000 -0.00002 0.00000 -0.00002 1.85598 A46 1.92621 0.00000 0.00002 -0.00001 0.00001 1.92622 A47 1.91736 0.00000 -0.00001 -0.00002 -0.00002 1.91734 A48 1.90890 0.00000 0.00000 0.00001 0.00001 1.90891 A49 1.91061 0.00000 0.00000 -0.00001 -0.00001 1.91060 A50 1.96793 0.00000 0.00000 0.00000 0.00000 1.96792 A51 1.85424 0.00000 -0.00001 0.00001 0.00001 1.85425 A52 1.90993 0.00000 0.00000 0.00000 0.00000 1.90993 A53 1.90877 0.00000 0.00000 -0.00001 -0.00001 1.90876 A54 1.90692 0.00000 0.00000 -0.00001 -0.00001 1.90692 A55 1.91406 0.00000 0.00000 -0.00002 -0.00002 1.91404 A56 1.96962 0.00000 0.00001 0.00000 0.00001 1.96963 A57 1.85787 0.00000 0.00000 0.00001 0.00000 1.85787 A58 1.90076 0.00000 0.00000 0.00002 0.00002 1.90078 A59 1.91120 0.00000 -0.00001 0.00000 -0.00001 1.91119 A60 1.88383 0.00000 0.00002 0.00001 0.00002 1.88385 A61 1.95315 0.00000 0.00001 -0.00002 -0.00001 1.95314 A62 1.92501 0.00000 0.00000 -0.00001 -0.00002 1.92499 A63 1.92480 0.00000 0.00000 0.00000 0.00000 1.92481 A64 1.92215 0.00000 -0.00001 0.00002 0.00001 1.92216 A65 1.85530 0.00000 -0.00001 0.00000 -0.00001 1.85529 A66 3.45309 0.00000 0.00001 0.00002 0.00003 3.45313 A67 2.13430 0.00000 0.00000 0.00003 0.00003 2.13433 D1 0.00414 0.00000 0.00001 -0.00003 -0.00002 0.00412 D2 -1.97900 0.00000 0.00001 0.00000 0.00000 -1.97900 D3 2.00819 0.00000 0.00003 0.00000 0.00003 2.00822 D4 0.02505 0.00000 0.00003 0.00003 0.00006 0.02510 D5 -1.92798 0.00000 0.00001 -0.00001 0.00001 -1.92798 D6 2.37206 0.00000 0.00001 0.00002 0.00003 2.37209 D7 -0.00474 0.00000 -0.00002 0.00004 0.00002 -0.00472 D8 -2.98061 0.00000 -0.00002 0.00001 -0.00001 -2.98062 D9 -1.96571 0.00000 -0.00001 0.00004 0.00003 -1.96569 D10 1.34160 0.00000 -0.00002 0.00001 -0.00001 1.34160 D11 2.12181 0.00000 -0.00002 0.00000 -0.00002 2.12179 D12 -0.85406 0.00000 -0.00003 -0.00002 -0.00005 -0.85411 D13 0.21359 0.00000 0.00031 0.00002 0.00033 0.21392 D14 -2.40207 0.00000 0.00038 0.00005 0.00044 -2.40163 D15 2.08256 0.00000 0.00034 0.00005 0.00039 2.08295 D16 2.47785 0.00000 0.00033 0.00004 0.00036 2.47821 D17 -0.13781 0.00000 0.00040 0.00007 0.00047 -0.13734 D18 -1.93637 0.00000 0.00036 0.00007 0.00043 -1.93594 D19 -1.71446 0.00000 0.00031 0.00003 0.00034 -1.71412 D20 1.95307 0.00000 0.00038 0.00007 0.00045 1.95352 D21 0.15451 0.00000 0.00033 0.00007 0.00040 0.15492 D22 -1.58493 0.00000 0.00007 -0.00003 0.00003 -1.58490 D23 0.46739 0.00000 0.00005 -0.00002 0.00003 0.46742 D24 2.57421 0.00000 0.00004 -0.00003 0.00001 2.57422 D25 3.00112 0.00000 0.00007 0.00000 0.00007 3.00119 D26 -1.22975 0.00000 0.00005 0.00002 0.00007 -1.22968 D27 0.87707 0.00000 0.00005 0.00001 0.00005 0.87712 D28 0.76994 0.00000 0.00005 -0.00005 0.00000 0.76994 D29 2.82226 0.00000 0.00003 -0.00003 0.00000 2.82226 D30 -1.35410 0.00000 0.00002 -0.00004 -0.00002 -1.35412 D31 -0.00474 0.00000 -0.00002 0.00004 0.00002 -0.00472 D32 2.98382 0.00000 -0.00009 0.00001 -0.00008 2.98374 D33 1.94093 0.00000 -0.00003 0.00001 -0.00002 1.94092 D34 -1.35369 0.00000 -0.00010 -0.00001 -0.00012 -1.35381 D35 -2.13904 0.00000 -0.00002 0.00001 -0.00001 -2.13905 D36 0.84952 0.00000 -0.00009 -0.00002 -0.00011 0.84941 D37 -0.29058 0.00000 0.00033 0.00007 0.00040 -0.29018 D38 -2.41534 0.00000 0.00037 0.00008 0.00045 -2.41489 D39 1.83952 0.00000 0.00034 0.00008 0.00041 1.83993 D40 1.94212 0.00000 0.00034 0.00005 0.00040 1.94251 D41 -0.18264 0.00000 0.00038 0.00006 0.00045 -0.18219 D42 -2.21097 0.00000 0.00035 0.00006 0.00041 -2.21056 D43 0.00487 0.00000 0.00002 -0.00004 -0.00002 0.00485 D44 2.91917 0.00000 0.00001 -0.00001 0.00001 2.91918 D45 -2.93191 0.00000 0.00008 -0.00001 0.00007 -2.93183 D46 -0.01760 0.00000 0.00008 0.00001 0.00010 -0.01750 D47 1.77424 0.00000 -0.00010 0.00004 -0.00006 1.77417 D48 -2.45869 0.00000 -0.00012 0.00005 -0.00007 -2.45876 D49 -0.34462 0.00000 -0.00015 0.00004 -0.00011 -0.34473 D50 -1.61268 0.00000 -0.00019 0.00001 -0.00019 -1.61286 D51 0.43758 0.00000 -0.00021 0.00001 -0.00019 0.43739 D52 2.55165 0.00000 -0.00024 0.00001 -0.00023 2.55142 D53 0.79398 0.00000 -0.00002 0.00004 0.00001 0.79399 D54 2.91501 0.00000 -0.00001 0.00003 0.00002 2.91504 D55 -1.30665 0.00000 -0.00002 0.00001 0.00000 -1.30665 D56 -2.07760 0.00000 -0.00002 0.00000 -0.00003 -2.07763 D57 0.04343 0.00000 -0.00001 0.00000 -0.00001 0.04342 D58 2.10495 0.00000 -0.00002 -0.00002 -0.00004 2.10491 D59 -2.74838 0.00000 0.00014 -0.00006 0.00009 -2.74829 D60 1.50171 0.00000 0.00013 -0.00008 0.00005 1.50177 D61 -0.61630 0.00000 0.00014 -0.00007 0.00007 -0.61623 D62 1.40597 0.00000 0.00009 -0.00006 0.00003 1.40600 D63 -0.62713 0.00000 0.00008 -0.00008 0.00000 -0.62713 D64 -2.74514 0.00000 0.00009 -0.00008 0.00001 -2.74513 D65 -0.63368 0.00000 0.00010 -0.00007 0.00003 -0.63365 D66 -2.66677 0.00000 0.00009 -0.00009 0.00000 -2.66677 D67 1.49840 0.00000 0.00010 -0.00008 0.00002 1.49842 D68 -3.00275 0.00000 0.00001 0.00007 0.00008 -3.00267 D69 -0.97909 0.00000 0.00006 0.00013 0.00018 -0.97891 D70 1.14233 0.00000 0.00008 0.00012 0.00020 1.14253 D71 -0.87206 0.00000 0.00002 0.00008 0.00010 -0.87196 D72 1.15160 0.00000 0.00006 0.00013 0.00020 1.15180 D73 -3.01016 0.00000 0.00008 0.00013 0.00022 -3.00994 D74 1.16201 0.00000 0.00000 0.00008 0.00009 1.16210 D75 -3.09752 0.00000 0.00005 0.00014 0.00019 -3.09733 D76 -0.97609 0.00000 0.00007 0.00014 0.00021 -0.97589 D77 -0.60923 0.00000 -0.00031 -0.00011 -0.00043 -0.60966 D78 1.51407 0.00000 -0.00035 -0.00011 -0.00046 1.51361 D79 -2.75344 0.00000 -0.00031 -0.00009 -0.00040 -2.75385 D80 -2.74975 0.00000 -0.00026 -0.00008 -0.00034 -2.75009 D81 -0.62645 0.00000 -0.00030 -0.00008 -0.00037 -0.62683 D82 1.38922 0.00000 -0.00026 -0.00006 -0.00032 1.38890 D83 1.51076 0.00000 -0.00029 -0.00013 -0.00041 1.51034 D84 -2.64913 0.00000 -0.00033 -0.00012 -0.00045 -2.64957 D85 -0.63346 0.00000 -0.00029 -0.00010 -0.00039 -0.63385 D86 1.10997 0.00000 0.00000 0.00001 0.00001 1.10998 D87 3.13495 0.00000 -0.00001 0.00003 0.00002 3.13498 D88 -1.01926 0.00000 -0.00001 0.00001 0.00000 -1.01926 D89 -1.02000 0.00000 -0.00001 0.00000 -0.00001 -1.02000 D90 1.00499 0.00000 -0.00002 0.00002 0.00000 1.00499 D91 3.13396 0.00000 -0.00002 0.00000 -0.00002 3.13394 D92 -3.06106 0.00000 0.00000 0.00002 0.00002 -3.06103 D93 -1.03608 0.00000 -0.00001 0.00004 0.00004 -1.03604 D94 1.09289 0.00000 -0.00001 0.00002 0.00001 1.09291 D95 -1.11013 0.00000 -0.00005 -0.00002 -0.00007 -1.11021 D96 -3.14031 0.00000 -0.00005 -0.00001 -0.00006 -3.14037 D97 1.00714 0.00000 -0.00005 0.00000 -0.00005 1.00709 D98 3.04440 0.00000 -0.00006 -0.00003 -0.00009 3.04431 D99 1.01423 0.00000 -0.00005 -0.00003 -0.00008 1.01415 D100 -1.12151 0.00000 -0.00005 -0.00001 -0.00006 -1.12158 D101 1.01987 0.00000 -0.00005 -0.00004 -0.00009 1.01978 D102 -1.01030 0.00000 -0.00005 -0.00003 -0.00008 -1.01038 D103 3.13715 0.00000 -0.00005 -0.00002 -0.00007 3.13708 D104 -0.82209 0.00000 0.00005 -0.00002 0.00002 -0.82206 D105 -2.96060 0.00000 0.00003 -0.00001 0.00002 -2.96058 D106 1.28034 0.00000 0.00004 -0.00002 0.00002 1.28036 D107 1.29868 0.00000 0.00005 -0.00002 0.00004 1.29871 D108 -0.83984 0.00000 0.00004 0.00000 0.00003 -0.83981 D109 -2.88209 0.00000 0.00005 -0.00002 0.00004 -2.88205 D110 -2.95943 0.00000 0.00004 0.00000 0.00004 -2.95938 D111 1.18524 0.00000 0.00003 0.00002 0.00004 1.18529 D112 -0.85701 0.00000 0.00004 0.00000 0.00004 -0.85696 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001048 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-7.589771D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5798 -DE/DX = 0.0 ! ! R2 R(1,4) 1.538 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1024 -DE/DX = 0.0 ! ! R4 R(1,19) 1.5237 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5383 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1038 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5257 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3432 -DE/DX = 0.0 ! ! R9 R(3,7) 1.4721 -DE/DX = 0.0 ! ! R10 R(4,28) 1.4717 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1082 -DE/DX = 0.0 ! ! R12 R(7,9) 1.1087 -DE/DX = 0.0 ! ! R13 R(7,10) 1.5457 -DE/DX = 0.0 ! ! R14 R(10,11) 1.1043 -DE/DX = 0.0 ! ! R15 R(10,12) 1.1064 -DE/DX = 0.0 ! ! R16 R(10,13) 1.5393 -DE/DX = 0.0 ! ! R17 R(13,14) 1.105 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1078 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5436 -DE/DX = 0.0 ! ! R20 R(16,17) 1.106 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1068 -DE/DX = 0.0 ! ! R22 R(19,20) 1.1039 -DE/DX = 0.0 ! ! R23 R(19,21) 1.1079 -DE/DX = 0.0 ! ! R24 R(19,22) 1.542 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1069 -DE/DX = 0.0 ! ! R26 R(22,24) 1.1056 -DE/DX = 0.0 ! ! R27 R(22,25) 1.54 -DE/DX = 0.0 ! ! R28 R(25,26) 1.1072 -DE/DX = 0.0 ! ! R29 R(25,27) 1.1048 -DE/DX = 0.0 ! ! R30 R(25,28) 1.5466 -DE/DX = 0.0 ! ! R31 R(28,29) 1.1066 -DE/DX = 0.0 ! ! R32 R(28,30) 1.1093 -DE/DX = 0.0 ! ! A1 A(2,1,4) 85.6334 -DE/DX = 0.0 ! ! A2 A(2,1,5) 112.1173 -DE/DX = 0.0 ! ! A3 A(2,1,19) 121.3677 -DE/DX = 0.0 ! ! A4 A(4,1,5) 114.612 -DE/DX = 0.0 ! ! A5 A(4,1,19) 109.9136 -DE/DX = 0.0 ! ! A6 A(5,1,19) 110.9892 -DE/DX = 0.0 ! ! A7 A(1,2,3) 85.5435 -DE/DX = 0.0 ! ! A8 A(1,2,6) 111.4465 -DE/DX = 0.0 ! ! A9 A(3,2,6) 113.5965 -DE/DX = 0.0 ! ! A10 A(3,2,16) 112.3042 -DE/DX = 0.0 ! ! A11 A(6,2,16) 110.4399 -DE/DX = 0.0 ! ! A12 A(2,3,4) 94.4477 -DE/DX = 0.0 ! ! A13 A(2,3,7) 123.3912 -DE/DX = 0.0 ! ! A14 A(4,3,7) 141.2615 -DE/DX = 0.0 ! ! A15 A(1,4,3) 94.3742 -DE/DX = 0.0 ! ! A16 A(1,4,28) 122.6156 -DE/DX = 0.0 ! ! A17 A(3,4,28) 141.928 -DE/DX = 0.0 ! ! A18 A(3,7,8) 111.2407 -DE/DX = 0.0 ! ! A19 A(3,7,9) 110.5115 -DE/DX = 0.0 ! ! A20 A(3,7,10) 108.3258 -DE/DX = 0.0 ! ! A21 A(8,7,9) 106.0073 -DE/DX = 0.0 ! ! A22 A(8,7,10) 110.31 -DE/DX = 0.0 ! ! A23 A(9,7,10) 110.4532 -DE/DX = 0.0 ! ! A24 A(7,10,11) 109.7577 -DE/DX = 0.0 ! ! A25 A(7,10,12) 109.4611 -DE/DX = 0.0 ! ! A26 A(7,10,13) 111.7155 -DE/DX = 0.0 ! ! A27 A(11,10,12) 106.4479 -DE/DX = 0.0 ! ! A28 A(11,10,13) 109.8959 -DE/DX = 0.0 ! ! A29 A(12,10,13) 109.4205 -DE/DX = 0.0 ! ! A30 A(10,13,14) 109.652 -DE/DX = 0.0 ! ! A31 A(10,13,15) 108.9233 -DE/DX = 0.0 ! ! A32 A(10,13,16) 113.2518 -DE/DX = 0.0 ! ! A33 A(14,13,15) 106.3032 -DE/DX = 0.0 ! ! A34 A(14,13,16) 109.4021 -DE/DX = 0.0 ! ! A35 A(15,13,16) 109.0697 -DE/DX = 0.0 ! ! A36 A(2,16,13) 111.9089 -DE/DX = 0.0 ! ! A37 A(2,16,17) 109.4735 -DE/DX = 0.0 ! ! A38 A(2,16,18) 110.6372 -DE/DX = 0.0 ! ! A39 A(13,16,17) 109.6185 -DE/DX = 0.0 ! ! A40 A(13,16,18) 109.2187 -DE/DX = 0.0 ! ! A41 A(17,16,18) 105.7982 -DE/DX = 0.0 ! ! A42 A(1,19,20) 110.9234 -DE/DX = 0.0 ! ! A43 A(1,19,21) 110.3558 -DE/DX = 0.0 ! ! A44 A(1,19,22) 108.9792 -DE/DX = 0.0 ! ! A45 A(20,19,21) 106.3407 -DE/DX = 0.0 ! ! A46 A(20,19,22) 110.3639 -DE/DX = 0.0 ! ! A47 A(21,19,22) 109.8567 -DE/DX = 0.0 ! ! A48 A(19,22,23) 109.3719 -DE/DX = 0.0 ! ! A49 A(19,22,24) 109.4696 -DE/DX = 0.0 ! ! A50 A(19,22,25) 112.754 -DE/DX = 0.0 ! ! A51 A(23,22,24) 106.2404 -DE/DX = 0.0 ! ! A52 A(23,22,25) 109.4308 -DE/DX = 0.0 ! ! A53 A(24,22,25) 109.3644 -DE/DX = 0.0 ! ! A54 A(22,25,26) 109.2585 -DE/DX = 0.0 ! ! A55 A(22,25,27) 109.6676 -DE/DX = 0.0 ! ! A56 A(22,25,28) 112.851 -DE/DX = 0.0 ! ! A57 A(26,25,27) 106.4483 -DE/DX = 0.0 ! ! A58 A(26,25,28) 108.9056 -DE/DX = 0.0 ! ! A59 A(27,25,28) 109.5039 -DE/DX = 0.0 ! ! A60 A(4,28,25) 107.9354 -DE/DX = 0.0 ! ! A61 A(4,28,29) 111.9073 -DE/DX = 0.0 ! ! A62 A(4,28,30) 110.2947 -DE/DX = 0.0 ! ! A63 A(25,28,29) 110.2832 -DE/DX = 0.0 ! ! A64 A(25,28,30) 110.1312 -DE/DX = 0.0 ! ! A65 A(29,28,30) 106.3008 -DE/DX = 0.0 ! ! A66 L(1,2,16,3,-1) 197.8477 -DE/DX = 0.0 ! ! A67 L(1,2,16,3,-2) 122.2863 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.2371 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -113.3886 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 115.0607 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 1.4351 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -110.4654 -DE/DX = 0.0 ! ! D6 D(19,1,2,6) 135.909 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.2715 -DE/DX = 0.0 ! ! D8 D(2,1,4,28) -170.7762 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -112.6271 -DE/DX = 0.0 ! ! D10 D(5,1,4,28) 76.8682 -DE/DX = 0.0 ! ! D11 D(19,1,4,3) 121.5707 -DE/DX = 0.0 ! ! D12 D(19,1,4,28) -48.934 -DE/DX = 0.0 ! ! D13 D(4,1,16,13) 12.2378 -DE/DX = 0.0 ! ! D14 D(4,1,16,17) -137.6283 -DE/DX = 0.0 ! ! D15 D(4,1,16,18) 119.3219 -DE/DX = 0.0 ! ! D16 D(5,1,16,13) 141.9701 -DE/DX = 0.0 ! ! D17 D(5,1,16,17) -7.8959 -DE/DX = 0.0 ! ! D18 D(5,1,16,18) -110.9457 -DE/DX = 0.0 ! ! D19 D(19,1,16,13) -98.2312 -DE/DX = 0.0 ! ! D20 D(19,1,16,17) 111.9027 -DE/DX = 0.0 ! ! D21 D(19,1,16,18) 8.8529 -DE/DX = 0.0 ! ! D22 D(2,1,19,20) -90.8096 -DE/DX = 0.0 ! ! D23 D(2,1,19,21) 26.7793 -DE/DX = 0.0 ! ! D24 D(2,1,19,22) 147.4913 -DE/DX = 0.0 ! ! D25 D(4,1,19,20) 171.9516 -DE/DX = 0.0 ! ! D26 D(4,1,19,21) -70.4594 -DE/DX = 0.0 ! ! D27 D(4,1,19,22) 50.2525 -DE/DX = 0.0 ! ! D28 D(5,1,19,20) 44.1146 -DE/DX = 0.0 ! ! D29 D(5,1,19,21) 161.7036 -DE/DX = 0.0 ! ! D30 D(5,1,19,22) -77.5845 -DE/DX = 0.0 ! ! D31 D(1,2,3,4) -0.2715 -DE/DX = 0.0 ! ! D32 D(1,2,3,7) 170.9603 -DE/DX = 0.0 ! ! D33 D(6,2,3,4) 111.2073 -DE/DX = 0.0 ! ! D34 D(6,2,3,7) -77.5609 -DE/DX = 0.0 ! ! D35 D(16,2,3,4) -122.5578 -DE/DX = 0.0 ! ! D36 D(16,2,3,7) 48.674 -DE/DX = 0.0 ! ! D37 D(3,2,16,13) -16.6492 -DE/DX = 0.0 ! ! D38 D(3,2,16,17) -138.3887 -DE/DX = 0.0 ! ! D39 D(3,2,16,18) 105.3965 -DE/DX = 0.0 ! ! D40 D(6,2,16,13) 111.2751 -DE/DX = 0.0 ! ! D41 D(6,2,16,17) -10.4644 -DE/DX = 0.0 ! ! D42 D(6,2,16,18) -126.6793 -DE/DX = 0.0 ! ! D43 D(2,3,4,1) 0.2789 -DE/DX = 0.0 ! ! D44 D(2,3,4,28) 167.2563 -DE/DX = 0.0 ! ! D45 D(7,3,4,1) -167.9858 -DE/DX = 0.0 ! ! D46 D(7,3,4,28) -1.0084 -DE/DX = 0.0 ! ! D47 D(2,3,7,8) 101.6563 -DE/DX = 0.0 ! ! D48 D(2,3,7,9) -140.8727 -DE/DX = 0.0 ! ! D49 D(2,3,7,10) -19.7454 -DE/DX = 0.0 ! ! D50 D(4,3,7,8) -92.3996 -DE/DX = 0.0 ! ! D51 D(4,3,7,9) 25.0714 -DE/DX = 0.0 ! ! D52 D(4,3,7,10) 146.1987 -DE/DX = 0.0 ! ! D53 D(1,4,28,25) 45.4917 -DE/DX = 0.0 ! ! D54 D(1,4,28,29) 167.018 -DE/DX = 0.0 ! ! D55 D(1,4,28,30) -74.8655 -DE/DX = 0.0 ! ! D56 D(3,4,28,25) -119.0378 -DE/DX = 0.0 ! ! D57 D(3,4,28,29) 2.4885 -DE/DX = 0.0 ! ! D58 D(3,4,28,30) 120.6049 -DE/DX = 0.0 ! ! D59 D(3,7,10,11) -157.4705 -DE/DX = 0.0 ! ! D60 D(3,7,10,12) 86.0419 -DE/DX = 0.0 ! ! D61 D(3,7,10,13) -35.3113 -DE/DX = 0.0 ! ! D62 D(8,7,10,11) 80.5559 -DE/DX = 0.0 ! ! D63 D(8,7,10,12) -35.9317 -DE/DX = 0.0 ! ! D64 D(8,7,10,13) -157.2849 -DE/DX = 0.0 ! ! D65 D(9,7,10,11) -36.3071 -DE/DX = 0.0 ! ! D66 D(9,7,10,12) -152.7947 -DE/DX = 0.0 ! ! D67 D(9,7,10,13) 85.8521 -DE/DX = 0.0 ! ! D68 D(7,10,13,14) -172.0449 -DE/DX = 0.0 ! ! D69 D(7,10,13,15) -56.0979 -DE/DX = 0.0 ! ! D70 D(7,10,13,16) 65.4508 -DE/DX = 0.0 ! ! D71 D(11,10,13,14) -49.9651 -DE/DX = 0.0 ! ! D72 D(11,10,13,15) 65.9819 -DE/DX = 0.0 ! ! D73 D(11,10,13,16) -172.4695 -DE/DX = 0.0 ! ! D74 D(12,10,13,14) 66.5784 -DE/DX = 0.0 ! ! D75 D(12,10,13,15) -177.4746 -DE/DX = 0.0 ! ! D76 D(12,10,13,16) -55.926 -DE/DX = 0.0 ! ! D77 D(10,13,16,2) -34.9063 -DE/DX = 0.0 ! ! D78 D(10,13,16,17) 86.7498 -DE/DX = 0.0 ! ! D79 D(10,13,16,18) -157.7607 -DE/DX = 0.0 ! ! D80 D(14,13,16,2) -157.5493 -DE/DX = 0.0 ! ! D81 D(14,13,16,17) -35.8932 -DE/DX = 0.0 ! ! D82 D(14,13,16,18) 79.5963 -DE/DX = 0.0 ! ! D83 D(15,13,16,2) 86.5601 -DE/DX = 0.0 ! ! D84 D(15,13,16,17) -151.7838 -DE/DX = 0.0 ! ! D85 D(15,13,16,18) -36.2943 -DE/DX = 0.0 ! ! D86 D(1,19,22,23) 63.5966 -DE/DX = 0.0 ! ! D87 D(1,19,22,24) 179.6195 -DE/DX = 0.0 ! ! D88 D(1,19,22,25) -58.3995 -DE/DX = 0.0 ! ! D89 D(20,19,22,23) -58.4415 -DE/DX = 0.0 ! ! D90 D(20,19,22,24) 57.5815 -DE/DX = 0.0 ! ! D91 D(20,19,22,25) 179.5625 -DE/DX = 0.0 ! ! D92 D(21,19,22,23) -175.3857 -DE/DX = 0.0 ! ! D93 D(21,19,22,24) -59.3628 -DE/DX = 0.0 ! ! D94 D(21,19,22,25) 62.6182 -DE/DX = 0.0 ! ! D95 D(19,22,25,26) -63.6059 -DE/DX = 0.0 ! ! D96 D(19,22,25,27) -179.9263 -DE/DX = 0.0 ! ! D97 D(19,22,25,28) 57.7049 -DE/DX = 0.0 ! ! D98 D(23,22,25,26) 174.4313 -DE/DX = 0.0 ! ! D99 D(23,22,25,27) 58.1109 -DE/DX = 0.0 ! ! D100 D(23,22,25,28) -64.2579 -DE/DX = 0.0 ! ! D101 D(24,22,25,26) 58.4344 -DE/DX = 0.0 ! ! D102 D(24,22,25,27) -57.8859 -DE/DX = 0.0 ! ! D103 D(24,22,25,28) 179.7452 -DE/DX = 0.0 ! ! D104 D(22,25,28,4) -47.102 -DE/DX = 0.0 ! ! D105 D(22,25,28,29) -169.63 -DE/DX = 0.0 ! ! D106 D(22,25,28,30) 73.3578 -DE/DX = 0.0 ! ! D107 D(26,25,28,4) 74.4087 -DE/DX = 0.0 ! ! D108 D(26,25,28,29) -48.1193 -DE/DX = 0.0 ! ! D109 D(26,25,28,30) -165.1315 -DE/DX = 0.0 ! ! D110 D(27,25,28,4) -169.5626 -DE/DX = 0.0 ! ! D111 D(27,25,28,29) 67.9094 -DE/DX = 0.0 ! ! D112 D(27,25,28,30) -49.1028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717652 -0.811396 -0.911912 2 6 0 0.854012 -0.653204 -0.938088 3 6 0 0.587094 0.843635 -0.704140 4 6 0 -0.749341 0.709881 -0.688188 5 1 0 -1.117901 -1.140799 -1.884804 6 1 0 1.265656 -0.877722 -1.937375 7 6 0 1.647414 1.817171 -0.395847 8 1 0 1.919170 2.411634 -1.290701 9 1 0 1.296385 2.547203 0.361124 10 6 0 2.878899 1.044522 0.129269 11 1 0 3.513201 1.718267 0.731885 12 1 0 3.497998 0.712841 -0.725601 13 6 0 2.468378 -0.178528 0.968885 14 1 0 3.362984 -0.620774 1.443371 15 1 0 1.811767 0.157222 1.795566 16 6 0 1.734189 -1.261374 0.149699 17 1 0 2.473175 -1.942523 -0.311935 18 1 0 1.131511 -1.889336 0.833410 19 6 0 -1.424449 -1.519758 0.237105 20 1 0 -1.538300 -2.597223 0.025595 21 1 0 -0.822210 -1.446009 1.164051 22 6 0 -2.804350 -0.867084 0.455690 23 1 0 -3.428884 -1.018201 -0.445587 24 1 0 -3.327456 -1.379761 1.283873 25 6 0 -2.708775 0.638268 0.766246 26 1 0 -2.169095 0.780326 1.722548 27 1 0 -3.722216 1.052428 0.914461 28 6 0 -1.982271 1.435294 -0.342358 29 1 0 -1.772293 2.466078 0.001132 30 1 0 -2.635239 1.531163 -1.233985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579822 0.000000 3 C 2.117701 1.538345 0.000000 4 C 1.537966 2.119243 1.343206 0.000000 5 H 1.102372 2.241085 2.870358 2.234445 0.000000 6 H 2.233715 1.103827 2.223598 2.853273 2.398608 7 C 3.573405 2.650710 1.472105 2.656311 4.314341 8 H 4.181415 3.263760 2.139416 3.221791 4.711321 9 H 4.117907 3.482277 2.130734 2.943095 4.947154 10 C 4.178955 2.849858 2.446896 3.734213 4.980615 11 H 5.196285 3.934968 3.374797 4.604641 6.038910 12 H 4.486615 2.983603 2.913920 4.247505 5.107470 13 C 3.753493 2.543234 2.717179 3.726778 4.683045 14 H 4.715430 3.459384 3.802876 4.819274 5.605846 15 H 3.829703 3.007815 2.866970 3.610227 4.879851 16 C 2.709432 1.525733 2.544785 3.279607 3.505447 17 H 3.438139 2.162429 3.387301 4.190635 4.001563 18 H 2.761794 2.177897 3.182701 3.550886 3.606778 19 C 1.523673 2.706174 3.243127 2.506637 2.177173 20 H 2.177513 3.229714 4.109662 3.474029 2.438756 21 H 2.173313 2.803079 3.273950 2.843230 3.078328 22 C 2.495545 3.920711 3.971606 2.831667 2.897748 23 H 2.758805 4.326543 4.434113 3.197667 2.725255 24 H 3.457685 4.790581 4.921319 3.860350 3.870368 25 C 2.980321 4.155251 3.614826 2.441288 3.567076 26 H 3.403035 4.274712 3.672791 2.798626 4.220038 27 H 3.979558 5.223311 4.607995 3.394673 4.407787 28 C 2.640316 3.572285 2.661312 1.471713 3.124505 29 H 3.561988 4.184439 2.948972 2.146118 4.122444 30 H 3.044414 4.127213 3.337193 2.128147 3.140901 6 7 8 9 10 6 H 0.000000 7 C 3.128017 0.000000 8 H 3.415425 1.108152 0.000000 9 H 4.124822 1.108682 1.770527 0.000000 10 C 3.250937 1.545733 2.192348 2.194575 0.000000 11 H 4.349203 2.182367 2.666935 2.395594 1.104273 12 H 2.996937 2.180125 2.387034 3.064793 1.106390 13 C 3.222074 2.553290 3.480847 3.028622 1.539263 14 H 3.986759 3.502781 4.330732 3.934230 2.175870 15 H 3.912058 2.754040 3.823474 2.834652 2.168552 16 C 2.173152 3.127713 3.949678 3.839484 2.574477 17 H 2.287785 3.850223 4.497064 4.689935 3.046590 18 H 2.952729 3.938962 4.861131 4.464653 3.486646 19 C 3.518130 4.579526 5.382362 4.894742 5.010585 20 H 3.830419 5.460152 6.226988 5.883294 5.725792 21 H 3.781664 4.379574 5.331265 4.591175 4.579490 22 C 4.721422 5.267688 6.009286 5.336884 6.005007 23 H 4.927867 5.814689 6.409343 5.974200 6.661337 24 H 5.632509 6.147451 6.966362 6.136157 6.762329 25 C 5.040229 4.660113 5.365980 4.455275 5.638518 26 H 5.285989 4.486467 5.334299 4.121272 5.300054 27 H 6.061132 5.579845 6.207691 5.265634 6.647655 28 C 4.294549 3.650110 4.132050 3.532820 4.899603 29 H 4.916091 3.503294 3.911355 3.090787 4.865268 30 H 4.638369 4.373258 4.639083 4.362841 5.700965 11 12 13 14 15 11 H 0.000000 12 H 1.770701 0.000000 13 C 2.178453 2.173922 0.000000 14 H 2.449468 2.549745 1.105006 0.000000 15 H 2.542274 3.083565 1.107822 1.770760 0.000000 16 C 3.518819 2.788314 1.543585 2.176449 2.174239 17 H 3.946213 2.876167 2.179954 2.370628 3.047614 18 H 4.324067 3.847350 2.175416 2.638328 2.361545 19 C 5.925369 5.490153 4.181926 5.018243 3.964109 20 H 6.681315 6.073311 4.774238 5.471656 4.684305 21 H 5.384720 5.186098 3.531653 4.274913 3.147539 22 C 6.831674 6.603878 5.342204 6.250775 4.914571 23 H 7.554286 7.145390 6.122375 7.060848 5.819692 24 H 7.529745 7.416454 5.927383 6.735242 5.388484 25 C 6.315106 6.383980 5.245106 6.237783 4.661138 26 H 5.843768 6.173648 4.795160 5.713572 4.029993 27 H 7.268283 7.411924 6.312026 7.299275 5.674743 28 C 5.606629 5.540953 4.912439 5.998999 4.538603 29 H 5.387919 5.601602 5.090558 6.162773 4.625613 30 H 6.457784 6.208438 5.815719 6.912145 5.553536 16 17 18 19 20 16 C 0.000000 17 H 1.105970 0.000000 18 H 1.106805 1.764853 0.000000 19 C 3.170393 3.958743 2.650490 0.000000 20 H 3.536817 4.078540 2.877770 1.103916 0.000000 21 H 2.756479 3.644808 2.030490 1.107862 1.770356 22 C 4.565899 5.440413 4.083953 1.542041 2.186606 23 H 5.202962 5.975495 4.815798 2.176094 2.507914 24 H 5.188508 6.042402 4.510540 2.176409 2.503309 25 C 4.871212 5.888597 4.597945 2.566430 3.519514 26 H 4.677394 5.753581 4.337241 2.837503 3.832152 27 H 5.975860 6.989753 5.676197 3.514923 4.345057 28 C 4.618031 5.591205 4.704385 3.062561 4.073536 29 H 5.119706 6.128440 5.300415 4.007938 5.068764 30 H 5.367005 6.246004 5.492025 3.596976 4.453470 21 22 23 24 25 21 H 0.000000 22 C 2.183073 0.000000 23 H 3.093332 1.106878 0.000000 24 H 2.508984 1.105606 1.769758 0.000000 25 C 2.839293 1.540021 2.175083 2.173280 0.000000 26 H 2.661312 2.173117 3.085868 2.490023 1.107226 27 H 3.835951 2.176574 2.494650 2.491555 1.104789 28 C 3.452089 2.571700 2.850085 3.518336 1.546630 29 H 4.190401 3.518769 3.883820 4.342170 2.191641 30 H 4.230981 2.938569 2.784008 3.910531 2.191711 26 27 28 29 30 26 H 0.000000 27 H 1.771788 0.000000 28 C 2.174334 2.180273 0.000000 29 H 2.441820 2.575806 1.106613 0.000000 30 H 3.085796 2.454898 1.109305 1.773205 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 -0.778718 -0.698018 -0.964328 2 6 0 0.800939 -0.720143 -0.958735 3 6 0 0.700613 0.757404 -0.542446 4 6 0 -0.642395 0.777741 -0.553364 5 1 0 -1.192464 -0.857188 -1.973636 6 1 0 1.206126 -0.866328 -1.975046 7 6 0 1.857610 1.556919 -0.107444 8 1 0 2.214532 2.221342 -0.919325 9 1 0 1.575296 2.224139 0.731777 10 6 0 2.981691 0.588842 0.326789 11 1 0 3.675080 1.105873 1.013309 12 1 0 3.577629 0.295378 -0.557991 13 6 0 2.416789 -0.672409 1.004627 14 1 0 3.244856 -1.269736 1.427173 15 1 0 1.784666 -0.367150 1.861660 16 6 0 1.582468 -1.554607 0.051584 17 1 0 2.249250 -2.254622 -0.485586 18 1 0 0.897644 -2.187977 0.647299 19 6 0 -1.586234 -1.455721 0.082278 20 1 0 -1.817013 -2.478719 -0.262463 21 1 0 -0.999870 -1.566214 1.015727 22 6 0 -2.887568 -0.680034 0.369905 23 1 0 -3.505420 -0.646383 -0.547868 24 1 0 -3.483417 -1.226669 1.123906 25 6 0 -2.628534 0.754696 0.866005 26 1 0 -2.097195 0.715150 1.836605 27 1 0 -3.591403 1.261643 1.056913 28 6 0 -1.792260 1.592566 -0.129326 29 1 0 -1.474175 2.542269 0.341289 30 1 0 -2.410531 1.871772 -1.007017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7527130 0.7060989 0.5972682 ********************************************************************** 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 -- -1.11720 -1.05451 -1.00497 -0.96516 -0.93218 Alpha occ. eigenvalues -- -0.85948 -0.81637 -0.79894 -0.73466 -0.70513 Alpha occ. eigenvalues -- -0.68606 -0.60582 -0.60094 -0.59033 -0.55997 Alpha occ. eigenvalues -- -0.54442 -0.52411 -0.51727 -0.51039 -0.50764 Alpha occ. eigenvalues -- -0.47471 -0.46769 -0.46107 -0.45164 -0.44016 Alpha occ. eigenvalues -- -0.43522 -0.42684 -0.41807 -0.40634 -0.40128 Alpha occ. eigenvalues -- -0.38816 -0.37094 -0.32124 Alpha virt. eigenvalues -- 0.05847 0.13371 0.13697 0.15128 0.15693 Alpha virt. eigenvalues -- 0.15946 0.16255 0.16577 0.16976 0.17740 Alpha virt. eigenvalues -- 0.17993 0.18438 0.19275 0.19916 0.21048 Alpha virt. eigenvalues -- 0.21233 0.21428 0.21757 0.22348 0.22536 Alpha virt. eigenvalues -- 0.22612 0.22950 0.23134 0.23415 0.23843 Alpha virt. eigenvalues -- 0.23910 0.24151 0.24199 0.24294 0.24405 Alpha virt. eigenvalues -- 0.24575 0.25182 0.25380 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11720 -1.05451 -1.00497 -0.96516 -0.93218 1 1 C 1S 0.37604 -0.13419 -0.21035 0.13018 -0.11828 2 1PX 0.07437 0.08944 -0.12017 -0.03618 0.07923 3 1PY 0.07861 -0.01072 -0.06650 -0.13129 0.06648 4 1PZ 0.05736 -0.04326 0.02686 0.03994 -0.03628 5 2 C 1S 0.37157 0.13779 -0.21059 0.12731 0.11099 6 1PX -0.07597 0.08403 0.11676 0.02929 0.07197 7 1PY 0.08043 0.01090 -0.06752 -0.13514 -0.07400 8 1PZ 0.05437 0.04413 0.03034 0.04144 0.04294 9 3 C 1S 0.37787 0.14661 -0.16052 -0.26824 -0.10311 10 1PX -0.09070 0.12481 0.15932 0.02417 -0.09846 11 1PY -0.10218 -0.00468 0.10253 -0.11401 -0.07666 12 1PZ -0.00979 0.02221 0.06724 -0.02652 -0.02163 13 4 C 1S 0.37912 -0.13748 -0.16584 -0.26709 0.10479 14 1PX 0.08674 0.12630 -0.15197 -0.02757 -0.09656 15 1PY -0.10635 0.00093 0.10656 -0.11308 0.08370 16 1PZ -0.00727 -0.02296 0.06576 -0.03055 0.03114 17 5 H 1S 0.13004 -0.05879 -0.07659 0.05904 -0.05786 18 6 H 1S 0.12921 0.05853 -0.07965 0.05487 0.04928 19 7 C 1S 0.15964 0.27123 0.20729 -0.31273 -0.33239 20 1PX -0.03629 0.02570 0.08274 0.04285 -0.01849 21 1PY -0.06273 -0.07321 -0.02926 0.00337 -0.00209 22 1PZ -0.00787 0.01103 0.04034 0.01430 0.00440 23 8 H 1S 0.05538 0.10246 0.08337 -0.13892 -0.15494 24 9 H 1S 0.06030 0.10222 0.09012 -0.14186 -0.14409 25 10 C 1S 0.13780 0.31744 0.33722 -0.09258 -0.14905 26 1PX -0.04844 -0.06556 -0.03309 0.03414 0.02958 27 1PY -0.01727 -0.02194 -0.01726 -0.10138 -0.12639 28 1PZ -0.00614 0.00057 0.01972 0.03641 0.04432 29 11 H 1S 0.04549 0.12249 0.14692 -0.04440 -0.07458 30 12 H 1S 0.05852 0.13283 0.13897 -0.03237 -0.05808 31 13 C 1S 0.15628 0.29733 0.29024 0.18365 0.21063 32 1PX -0.03077 -0.00792 0.02842 -0.03995 -0.04668 33 1PY 0.01074 0.03742 0.04872 -0.09083 -0.11146 34 1PZ -0.04413 -0.05795 -0.02625 -0.02292 -0.02074 35 14 H 1S 0.05233 0.11486 0.12625 0.08956 0.10559 36 15 H 1S 0.06939 0.12262 0.12098 0.07148 0.08267 37 16 C 1S 0.20881 0.22674 0.09364 0.32885 0.33598 38 1PX -0.03572 0.03535 0.07897 -0.00487 0.02938 39 1PY 0.06533 0.06437 0.01537 -0.00644 0.00312 40 1PZ -0.02191 0.01329 0.06790 0.01046 0.01874 41 17 H 1S 0.07371 0.09284 0.04556 0.14785 0.15697 42 18 H 1S 0.09135 0.07442 0.03365 0.16520 0.13937 43 19 C 1S 0.21788 -0.23232 0.09579 0.31899 -0.32474 44 1PX 0.03385 0.04828 -0.09431 -0.00712 0.04993 45 1PY 0.06473 -0.06277 0.01502 -0.00936 -0.00150 46 1PZ -0.03165 0.00450 0.05058 -0.00920 0.01106 47 20 H 1S 0.07575 -0.08501 0.03921 0.15275 -0.15467 48 21 H 1S 0.10129 -0.08518 0.04162 0.14601 -0.11920 49 22 C 1S 0.15353 -0.30427 0.29374 0.17868 -0.21780 50 1PX 0.05276 -0.05244 0.00947 0.04474 -0.04596 51 1PY 0.01352 -0.04222 0.05528 -0.08695 0.11149 52 1PZ -0.01178 0.00086 0.02504 -0.01679 0.02517 53 23 H 1S 0.06423 -0.12824 0.12191 0.07356 -0.09358 54 24 H 1S 0.05221 -0.11698 0.12753 0.08565 -0.10623 55 25 C 1S 0.13932 -0.31177 0.33477 -0.10575 0.15809 56 1PX 0.03085 -0.02695 -0.00246 -0.04577 0.04681 57 1PY -0.02205 0.03321 -0.02809 -0.10057 0.12804 58 1PZ -0.03422 0.05395 -0.03132 0.02989 -0.03068 59 26 H 1S 0.06031 -0.12743 0.13876 -0.04327 0.06540 60 27 H 1S 0.04578 -0.12130 0.14597 -0.04925 0.07857 61 28 C 1S 0.16157 -0.26650 0.19853 -0.31371 0.34116 62 1PX 0.03743 0.02073 -0.07477 -0.04701 -0.00699 63 1PY -0.06329 0.06845 -0.02224 0.00327 0.00556 64 1PZ -0.00270 -0.02515 0.05786 0.00058 0.01757 65 29 H 1S 0.05660 -0.09472 0.08240 -0.14951 0.15768 66 30 H 1S 0.06073 -0.10942 0.08476 -0.12756 0.14782 6 7 8 9 10 O O O O O Eigenvalues -- -0.85948 -0.81637 -0.79894 -0.73466 -0.70513 1 1 C 1S -0.23117 -0.02914 -0.24905 0.20143 0.30816 2 1PX 0.12747 -0.09591 -0.05433 -0.04740 -0.09953 3 1PY -0.01103 -0.13548 0.10543 -0.06830 0.08023 4 1PZ -0.03274 0.07442 0.08248 0.02723 -0.18684 5 2 C 1S 0.25666 -0.03083 -0.28000 -0.15990 -0.12198 6 1PX 0.12333 0.09261 0.03538 -0.13090 -0.08900 7 1PY -0.00313 -0.14505 0.11628 0.03067 -0.10831 8 1PZ 0.01783 0.06708 0.10158 0.04263 -0.04946 9 3 C 1S 0.18461 -0.03732 0.28063 0.02940 -0.19251 10 1PX 0.13614 0.13666 -0.13329 0.05055 0.01633 11 1PY -0.01903 0.14262 0.13351 0.06782 0.10259 12 1PZ -0.00750 0.06850 0.05992 0.05682 -0.00287 13 4 C 1S -0.19588 -0.03950 0.24322 -0.10733 0.06263 14 1PX 0.14292 -0.13202 0.16274 0.06865 -0.16879 15 1PY 0.00781 0.13634 0.10457 -0.13173 -0.09312 16 1PZ 0.00447 0.06409 0.04114 0.00846 -0.09899 17 5 H 1S -0.11386 -0.01549 -0.15527 0.09216 0.26498 18 6 H 1S 0.13294 -0.01341 -0.18510 -0.12940 -0.03723 19 7 C 1S 0.16509 0.28039 -0.00795 0.13513 0.19218 20 1PX -0.10043 -0.05246 -0.20911 -0.10189 0.04659 21 1PY 0.00730 0.08815 0.01125 0.06873 0.17031 22 1PZ -0.06488 -0.02596 -0.02630 0.00658 0.01878 23 8 H 1S 0.08322 0.15579 -0.02770 0.06302 0.15111 24 9 H 1S 0.06089 0.15188 0.01928 0.10298 0.15056 25 10 C 1S -0.24169 -0.19256 -0.26371 -0.20219 -0.10828 26 1PX -0.07474 -0.08359 -0.07758 -0.11096 -0.04827 27 1PY 0.07585 0.11834 -0.09926 -0.01273 0.08283 28 1PZ -0.08597 -0.07992 0.06235 0.06176 -0.00112 29 11 H 1S -0.14592 -0.11412 -0.15177 -0.11514 -0.04491 30 12 H 1S -0.10197 -0.09232 -0.15750 -0.15727 -0.07713 31 13 C 1S -0.24260 -0.18838 0.24516 0.18036 0.03749 32 1PX -0.10147 -0.11184 -0.05508 -0.05041 -0.03759 33 1PY -0.07478 -0.10643 -0.11222 -0.06351 -0.11369 34 1PZ -0.06038 -0.05095 0.07682 0.12450 0.03753 35 14 H 1S -0.14253 -0.11143 0.13935 0.10895 0.04717 36 15 H 1S -0.11354 -0.08460 0.14589 0.14790 0.02845 37 16 C 1S 0.19305 0.26997 0.04572 -0.06219 0.12386 38 1PX -0.07020 -0.05442 0.09670 0.01905 0.05853 39 1PY -0.00339 -0.09267 -0.00254 -0.00063 -0.11024 40 1PZ -0.11403 -0.03242 0.17684 0.16111 0.06505 41 17 H 1S 0.09540 0.14457 0.00457 -0.06961 0.10238 42 18 H 1S 0.07075 0.17180 0.04126 0.02400 0.07636 43 19 C 1S -0.19179 0.26975 0.03754 0.07089 -0.28553 44 1PX -0.08358 0.06564 -0.12310 0.19653 -0.04928 45 1PY 0.00025 -0.08150 -0.00533 0.00130 0.17802 46 1PZ 0.08252 -0.00602 0.09635 -0.06328 -0.19327 47 20 H 1S -0.09122 0.15892 0.01708 0.01892 -0.18860 48 21 H 1S -0.06602 0.14936 0.02889 0.06665 -0.25260 49 22 C 1S 0.22586 -0.18135 0.19589 -0.29161 0.16241 50 1PX -0.09872 0.10745 -0.02085 0.10675 -0.14006 51 1PY 0.08932 -0.10631 -0.09541 0.14876 0.07965 52 1PZ 0.08155 -0.05748 -0.00163 0.06817 -0.09859 53 23 H 1S 0.09448 -0.08932 0.09165 -0.19901 0.17638 54 24 H 1S 0.13838 -0.10741 0.12150 -0.18414 0.05548 55 25 C 1S 0.26993 -0.18403 -0.17005 0.31927 -0.08482 56 1PX -0.09883 0.10067 -0.00251 -0.01136 -0.06142 57 1PY -0.07614 0.10743 -0.11082 0.10201 -0.10604 58 1PZ 0.06364 -0.06041 -0.01376 0.15381 -0.11128 59 26 H 1S 0.12740 -0.08586 -0.07992 0.22006 -0.11815 60 27 H 1S 0.15729 -0.11150 -0.10607 0.19602 -0.04849 61 28 C 1S -0.17926 0.25767 -0.06907 -0.17182 -0.03591 62 1PX -0.09913 0.04304 0.14165 -0.10795 0.00888 63 1PY -0.00098 0.07414 -0.01427 -0.06136 -0.08567 64 1PZ 0.08951 -0.04057 -0.06217 0.16733 -0.12229 65 29 H 1S -0.07378 0.14980 -0.02921 -0.08381 -0.08941 66 30 H 1S -0.08709 0.12861 -0.04998 -0.13022 0.02797 11 12 13 14 15 O O O O O Eigenvalues -- -0.68606 -0.60582 -0.60094 -0.59033 -0.55997 1 1 C 1S -0.03053 -0.07989 -0.02766 -0.05676 0.05457 2 1PX -0.03781 0.18964 0.13898 -0.11102 -0.14388 3 1PY 0.13089 0.08299 -0.06258 0.07701 -0.16051 4 1PZ 0.13993 0.15521 -0.18073 -0.02423 -0.13978 5 2 C 1S -0.23810 0.19575 0.03798 0.08761 -0.00548 6 1PX -0.02691 -0.04989 -0.10022 0.20731 0.10831 7 1PY -0.07968 -0.11781 -0.10048 -0.02805 -0.17183 8 1PZ 0.16121 0.02539 -0.25914 -0.26271 0.00001 9 3 C 1S -0.04697 -0.23834 -0.04115 -0.05782 0.04888 10 1PX -0.23689 -0.07399 -0.23195 0.08370 -0.03312 11 1PY 0.05416 -0.11986 0.13453 0.07035 0.14078 12 1PZ 0.05522 0.06154 -0.10791 -0.07424 0.19705 13 4 C 1S 0.26025 0.06313 0.04592 0.12107 0.04875 14 1PX 0.04697 -0.15071 0.17703 -0.20101 0.03938 15 1PY -0.05162 -0.03536 0.14085 0.05761 0.16163 16 1PZ 0.04753 0.08791 -0.07376 0.02085 0.14533 17 5 H 1S -0.10053 -0.18900 0.06844 0.00796 0.17346 18 6 H 1S -0.20302 0.07438 0.16300 0.26310 0.04401 19 7 C 1S -0.04768 0.07414 0.01689 0.04537 -0.04830 20 1PX 0.12476 0.13282 0.01907 -0.02525 -0.20745 21 1PY 0.03611 0.18270 0.28995 0.06797 -0.13901 22 1PZ 0.04299 0.24601 0.00413 -0.15225 0.30582 23 8 H 1S -0.00264 0.01731 0.12632 0.11897 -0.28307 24 9 H 1S -0.00875 0.20975 0.12577 -0.02397 0.11526 25 10 C 1S 0.19525 -0.04668 -0.01777 -0.07860 0.05423 26 1PX 0.16230 -0.09303 0.21892 -0.00224 -0.11172 27 1PY 0.10962 0.17521 0.07233 -0.13362 -0.04506 28 1PZ -0.07611 0.22617 0.11233 -0.09541 0.22622 29 11 H 1S 0.15692 0.08804 0.15477 -0.12178 0.06198 30 12 H 1S 0.16290 -0.20579 0.00117 0.04244 -0.13100 31 13 C 1S -0.23430 0.04109 0.02038 0.08020 -0.03567 32 1PX 0.00624 -0.12359 0.19416 0.16359 -0.02766 33 1PY -0.04420 0.12641 -0.12000 -0.08746 0.22795 34 1PZ -0.14151 0.22239 0.16947 -0.05503 -0.06309 35 14 H 1S -0.12423 -0.03186 0.19567 0.14034 -0.13505 36 15 H 1S -0.18180 0.20476 0.00231 -0.07103 0.00646 37 16 C 1S 0.24374 -0.06895 -0.02250 -0.06765 0.04044 38 1PX -0.01873 -0.23813 0.04745 0.23987 -0.01886 39 1PY -0.20423 0.09122 -0.22869 0.05064 0.01974 40 1PZ 0.00915 -0.01420 -0.02766 -0.17406 -0.18074 41 17 H 1S 0.18196 -0.16277 0.11705 0.10331 0.06357 42 18 H 1S 0.19669 0.03117 0.05264 -0.21539 -0.05822 43 19 C 1S -0.02277 -0.03730 0.02007 0.05171 -0.03350 44 1PX 0.07482 0.04912 -0.03099 -0.08094 -0.08532 45 1PY 0.07076 0.08916 -0.23214 0.10709 -0.03202 46 1PZ 0.06829 0.20373 0.07031 0.06845 -0.22812 47 20 H 1S -0.07377 -0.12262 0.14469 -0.04430 0.06716 48 21 H 1S 0.05534 0.11162 0.05450 0.01138 -0.17473 49 22 C 1S -0.05863 0.04995 -0.00875 -0.02737 0.00547 50 1PX 0.06374 0.05134 -0.11888 0.24587 -0.04134 51 1PY 0.08158 0.00872 -0.13280 0.03435 -0.04896 52 1PZ 0.08183 0.12084 0.14028 0.06573 -0.05750 53 23 H 1S -0.09261 -0.06492 -0.03868 -0.14171 0.04999 54 24 H 1S -0.03922 0.05749 0.14800 -0.08437 0.00779 55 25 C 1S 0.10031 -0.04497 0.01002 0.04309 0.01508 56 1PX 0.02951 0.12027 -0.08877 0.23467 0.08828 57 1PY -0.07826 -0.12639 0.06493 -0.14235 0.01138 58 1PZ 0.10155 -0.00289 0.18586 0.06291 0.14686 59 26 H 1S 0.11170 0.02010 0.08452 0.13415 0.12258 60 27 H 1S 0.01886 -0.13139 0.09906 -0.15585 -0.02548 61 28 C 1S 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0.19156 48 21 H 1S -0.23170 -0.11039 0.17517 0.11092 -0.18160 49 22 C 1S -0.12166 -0.12527 -0.00355 -0.03105 -0.02270 50 1PX -0.11605 0.00451 -0.01171 0.02272 0.03206 51 1PY -0.17609 0.16048 0.01119 0.07527 -0.05606 52 1PZ 0.34271 -0.42559 0.07916 -0.01462 -0.00520 53 23 H 1S 0.33235 -0.27276 0.06159 0.01540 0.02387 54 24 H 1S -0.28666 0.43578 -0.05247 0.07022 0.00920 55 25 C 1S 0.07113 -0.10160 -0.03309 -0.07087 0.04284 56 1PX 0.26334 0.21707 0.19467 0.18363 -0.20111 57 1PY -0.12069 -0.18060 -0.04694 -0.04718 0.05352 58 1PZ -0.03177 0.07697 0.06678 0.09513 -0.11245 59 26 H 1S -0.16876 -0.11182 -0.13135 -0.12468 0.15737 60 27 H 1S 0.22412 0.30568 0.19179 0.20134 -0.19726 61 28 C 1S -0.08700 -0.07285 0.02097 -0.05422 -0.08310 62 1PX -0.08885 -0.05462 -0.12974 -0.14669 0.15710 63 1PY 0.10277 0.01221 0.01200 -0.15923 -0.01837 64 1PZ -0.10700 0.11583 -0.14610 -0.14990 0.15347 65 29 H 1S 0.05906 0.00570 0.07543 0.25817 -0.03702 66 30 H 1S -0.09958 0.10264 -0.19362 -0.12205 0.24785 56 57 58 59 60 V V V V V Eigenvalues -- 0.23134 0.23415 0.23843 0.23910 0.24151 1 1 C 1S -0.12611 -0.25683 -0.24095 -0.02532 -0.13307 2 1PX -0.00157 0.13722 0.14063 -0.01333 0.04465 3 1PY -0.02899 0.02442 0.09433 -0.00614 0.02104 4 1PZ 0.09565 0.17596 0.22485 0.04312 0.20362 5 2 C 1S 0.04056 -0.25140 0.01049 0.01121 0.15666 6 1PX -0.05883 -0.18184 -0.03074 0.01709 0.07809 7 1PY 0.03719 0.01282 0.01144 -0.02560 -0.05640 8 1PZ -0.02616 0.28936 -0.10777 -0.01618 -0.18963 9 3 C 1S -0.23218 0.02704 0.04000 -0.04276 0.02099 10 1PX 0.32323 0.01827 -0.05600 -0.06989 0.00709 11 1PY -0.02492 -0.00304 -0.00095 -0.06810 0.01949 12 1PZ -0.02578 -0.02715 0.01700 -0.02845 0.03731 13 4 C 1S 0.25713 0.00444 -0.05482 -0.04369 -0.01033 14 1PX 0.29055 -0.03602 -0.04843 0.07095 -0.01019 15 1PY 0.02792 -0.05925 -0.04335 -0.05359 -0.01790 16 1PZ 0.02070 -0.03473 -0.02223 -0.02230 -0.04604 17 5 H 1S 0.16227 0.35914 0.40901 0.05180 0.27042 18 6 H 1S -0.03299 0.45472 -0.08089 -0.03120 -0.28909 19 7 C 1S 0.14054 -0.06062 0.05632 0.38338 -0.12628 20 1PX -0.07283 0.04088 -0.00251 -0.00440 -0.04507 21 1PY 0.18854 -0.03886 0.03735 0.18299 -0.01987 22 1PZ 0.17964 -0.04245 0.01067 0.01729 -0.01832 23 8 H 1S -0.04166 0.01388 -0.04187 -0.30932 0.09552 24 9 H 1S -0.33311 0.09468 -0.05598 -0.33225 0.09462 25 10 C 1S -0.04915 -0.08010 0.07158 -0.11828 0.33984 26 1PX -0.07519 -0.07866 0.06112 -0.00530 0.16820 27 1PY -0.05857 0.00431 -0.03501 -0.07618 0.03080 28 1PZ -0.09790 0.11366 -0.07039 -0.01412 -0.02345 29 11 H 1S 0.15658 0.02175 -0.02163 0.12427 -0.28956 30 12 H 1S -0.01846 0.16144 -0.12319 0.06027 -0.29999 31 13 C 1S -0.01244 -0.08733 0.00490 0.10613 -0.08236 32 1PX 0.09755 -0.03471 -0.04720 -0.03236 -0.04091 33 1PY -0.05174 -0.02752 0.06121 0.00636 -0.07498 34 1PZ -0.01172 -0.06929 0.08071 0.06410 -0.03297 35 14 H 1S -0.08378 0.08365 0.03938 -0.06569 0.05296 36 15 H 1S 0.08574 0.08100 -0.08549 -0.12662 0.06947 37 16 C 1S -0.05829 -0.13219 0.21092 -0.08598 -0.19404 38 1PX -0.05075 0.13559 0.04436 -0.00395 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-0.02447 0.14548 0.00556 -0.06855 59 26 H 1S -0.02167 0.01475 -0.21891 0.08409 0.13128 60 27 H 1S 0.02273 -0.04779 -0.10253 0.15089 0.10520 61 28 C 1S -0.21680 -0.00146 0.09447 0.35251 0.00328 62 1PX -0.08988 0.04758 0.00709 -0.04715 0.01782 63 1PY -0.25246 0.03131 0.06559 0.13820 -0.01343 64 1PZ -0.08019 0.02746 -0.06263 -0.06961 0.04038 65 29 H 1S 0.38477 -0.04365 -0.07536 -0.27208 -0.01762 66 30 H 1S 0.08438 0.03648 -0.10853 -0.31296 0.03344 61 62 63 64 65 V V V V V Eigenvalues -- 0.24199 0.24294 0.24405 0.24575 0.25182 1 1 C 1S -0.04397 0.07057 -0.03954 -0.02689 0.00570 2 1PX 0.02888 -0.02237 0.05976 -0.02603 0.07169 3 1PY 0.01275 -0.03929 0.00758 -0.00035 0.03690 4 1PZ 0.10045 -0.04120 0.07577 -0.00729 0.18855 5 2 C 1S 0.13548 -0.05158 0.00719 0.12554 -0.01594 6 1PX 0.10138 0.01624 0.03230 0.03910 0.06319 7 1PY -0.05909 -0.03337 -0.01672 -0.02508 -0.03122 8 1PZ -0.14001 0.06093 -0.03892 -0.09179 -0.15364 9 3 C 1S 0.06969 -0.02213 0.02312 -0.01943 0.14902 10 1PX -0.06832 -0.02562 -0.02832 0.02218 -0.22835 11 1PY 0.04522 -0.06815 -0.00462 0.04827 -0.06875 12 1PZ 0.03090 -0.04309 0.01378 0.02187 0.00284 13 4 C 1S -0.06370 -0.00739 -0.03004 0.00947 -0.15110 14 1PX -0.06889 0.03140 -0.01600 0.04666 -0.23121 15 1PY -0.02788 -0.00926 -0.01045 -0.04470 0.08472 16 1PZ -0.01902 0.01504 -0.03659 -0.01200 -0.01155 17 5 H 1S 0.11986 -0.09945 0.09533 0.01219 0.15097 18 6 H 1S -0.25068 0.07515 -0.04893 -0.16982 -0.11848 19 7 C 1S -0.08797 0.16619 0.00780 -0.00460 0.17815 20 1PX 0.06101 -0.06463 0.00985 0.07695 0.03034 21 1PY -0.08541 0.10879 0.00209 -0.00703 0.04533 22 1PZ -0.03218 0.00932 -0.01620 -0.06128 -0.02762 23 8 H 1S 0.05002 -0.11957 -0.01775 -0.05483 -0.14618 24 9 H 1S 0.12430 -0.16446 0.00774 0.04918 -0.10728 25 10 C 1S -0.23586 0.25995 -0.01285 -0.17399 -0.10392 26 1PX -0.13426 0.16235 -0.00802 -0.15437 -0.02626 27 1PY 0.04574 -0.04075 0.00089 -0.03591 -0.04629 28 1PZ 0.03453 -0.00175 0.01206 0.16606 0.01671 29 11 H 1S 0.17452 -0.21588 0.00511 0.09352 0.08060 30 12 H 1S 0.23910 -0.24387 0.01958 0.26692 0.08090 31 13 C 1S 0.24788 -0.17044 0.00613 -0.43405 -0.07244 32 1PX 0.08134 -0.08245 0.00637 0.08744 0.03567 33 1PY -0.06013 -0.03362 -0.01122 0.02067 0.06173 34 1PZ 0.06133 -0.07505 -0.00548 -0.31781 -0.02506 35 14 H 1S -0.25680 0.16189 -0.01247 0.29286 0.05487 36 15 H 1S -0.15442 0.12764 0.00273 0.50637 0.06397 37 16 C 1S -0.27841 -0.10486 -0.04271 -0.01297 0.24281 38 1PX -0.09281 0.02445 -0.01890 -0.02062 -0.07023 39 1PY 0.14527 0.07495 0.03195 0.04963 -0.11842 40 1PZ 0.04971 0.00283 0.01156 0.15822 0.08525 41 17 H 1S 0.32142 0.08710 0.05705 0.09676 -0.13014 42 18 H 1S 0.16792 0.09335 0.02575 -0.05068 -0.30375 43 19 C 1S -0.05142 -0.15399 0.06281 0.09862 -0.29613 44 1PX -0.02611 -0.05913 -0.13274 0.04356 -0.10376 45 1PY 0.03056 0.11621 -0.04229 -0.04205 0.06041 46 1PZ -0.01096 -0.00362 -0.06636 0.06154 -0.18008 47 20 H 1S 0.03977 0.16306 -0.12248 -0.06379 0.14984 48 21 H 1S 0.04044 0.12448 0.04362 -0.12843 0.38125 49 22 C 1S -0.10597 -0.24506 -0.40570 0.02070 0.02486 50 1PX 0.05520 0.14477 0.23707 -0.02974 0.05632 51 1PY -0.02914 -0.02535 0.12787 0.01045 -0.05101 52 1PZ -0.03447 -0.02980 0.15517 -0.03970 0.05644 53 23 H 1S 0.07031 0.20424 0.45409 -0.04941 0.03665 54 24 H 1S 0.09921 0.21522 0.29375 0.00411 -0.04653 55 25 C 1S 0.25373 0.30349 -0.28247 0.00917 0.03137 56 1PX -0.04920 -0.07564 -0.06884 0.00857 -0.01729 57 1PY 0.02602 -0.01047 -0.12115 -0.01476 0.04938 58 1PZ 0.12781 0.16141 -0.22504 0.03881 -0.04053 59 26 H 1S -0.23271 -0.28152 0.35433 -0.03273 0.00549 60 27 H 1S -0.21159 -0.25006 0.17960 0.00441 -0.04431 61 28 C 1S 0.00933 0.09021 0.12125 0.11204 -0.20354 62 1PX 0.04600 0.00316 0.00642 -0.00579 0.04549 63 1PY 0.03876 0.06474 0.06215 0.04099 -0.05087 64 1PZ -0.02892 -0.07677 0.10254 -0.03168 0.06631 65 29 H 1S -0.02805 -0.06081 -0.15876 -0.08140 0.11911 66 30 H 1S -0.00746 -0.11197 -0.03095 -0.09621 0.18539 66 V Eigenvalues -- 0.25380 1 1 C 1S -0.11402 2 1PX -0.07901 3 1PY -0.12144 4 1PZ 0.07010 5 2 C 1S 0.10338 6 1PX -0.08382 7 1PY 0.13350 8 1PZ -0.04869 9 3 C 1S -0.18574 10 1PX 0.28015 11 1PY 0.13420 12 1PZ 0.05980 13 4 C 1S 0.17847 14 1PX 0.28323 15 1PY -0.14103 16 1PZ -0.05481 17 5 H 1S 0.08113 18 6 H 1S -0.05694 19 7 C 1S -0.24297 20 1PX 0.00653 21 1PY -0.07209 22 1PZ 0.01958 23 8 H 1S 0.17715 24 9 H 1S 0.16345 25 10 C 1S -0.00959 26 1PX -0.04904 27 1PY 0.05121 28 1PZ -0.03532 29 11 H 1S 0.02159 30 12 H 1S 0.01404 31 13 C 1S 0.03156 32 1PX 0.04235 33 1PY 0.03652 34 1PZ 0.03844 35 14 H 1S -0.03167 36 15 H 1S -0.03144 37 16 C 1S 0.22857 38 1PX -0.02257 39 1PY -0.14069 40 1PZ 0.01219 41 17 H 1S -0.17645 42 18 H 1S -0.23337 43 19 C 1S -0.24862 44 1PX -0.04389 45 1PY 0.10522 46 1PZ -0.08458 47 20 H 1S 0.18532 48 21 H 1S 0.25709 49 22 C 1S -0.01414 50 1PX 0.06486 51 1PY -0.03770 52 1PZ -0.01085 53 23 H 1S 0.02825 54 24 H 1S 0.01958 55 25 C 1S 0.02701 56 1PX -0.04586 57 1PY -0.03624 58 1PZ 0.06311 59 26 H 1S -0.04474 60 27 H 1S -0.03400 61 28 C 1S 0.26138 62 1PX -0.01266 63 1PY 0.06712 64 1PZ -0.06308 65 29 H 1S -0.16899 66 30 H 1S -0.20453 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10281 2 1PX -0.01317 0.97292 3 1PY -0.02445 -0.01446 0.99119 4 1PZ -0.04705 0.03556 0.01233 1.05130 5 2 C 1S 0.17579 0.41685 -0.10640 0.01002 1.10261 6 1PX -0.42106 -0.72393 0.15859 -0.01338 0.01333 7 1PY -0.09487 -0.13701 0.05099 -0.02611 -0.02244 8 1PZ 0.00723 0.00840 -0.02734 0.06347 -0.04532 9 3 C 1S -0.02326 -0.00356 -0.01693 -0.00622 0.19614 10 1PX -0.00339 -0.01736 -0.00139 0.00042 0.09696 11 1PY -0.00788 -0.01114 -0.02958 0.00416 -0.38271 12 1PZ 0.01221 -0.01097 0.01103 -0.01747 -0.11744 13 4 C 1S 0.19424 -0.04238 0.44671 0.11385 -0.02358 14 1PX -0.10454 0.05541 -0.18500 -0.04770 0.00209 15 1PY -0.37862 0.03341 -0.64960 -0.20459 -0.00785 16 1PZ -0.11980 -0.00860 -0.24473 0.06185 0.01389 17 5 H 1S 0.53898 -0.30713 -0.12211 -0.75357 -0.01084 18 6 H 1S -0.01079 -0.01868 0.01897 -0.00518 0.53665 19 7 C 1S 0.03167 0.02269 0.03309 0.00959 -0.00544 20 1PX -0.04325 -0.02769 -0.04739 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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 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 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 4.245234 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.879525 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.865999 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.265909 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.873126 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865678 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 4.264813 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.874134 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859996 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.248455 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.869256 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877382 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 4.239918 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.867392 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.878355 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.253040 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.864129 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857820 Mulliken charges: 1 1 C -0.118217 2 C -0.114937 3 C -0.046132 4 C -0.060606 5 H 0.126605 6 H 0.126341 7 C -0.258357 8 H 0.141089 9 H 0.140621 10 C -0.239739 11 H 0.121910 12 H 0.131583 13 C -0.245234 14 H 0.120475 15 H 0.134001 16 C -0.265909 17 H 0.126874 18 H 0.134322 19 C -0.264813 20 H 0.125866 21 H 0.140004 22 C -0.248455 23 H 0.130744 24 H 0.122618 25 C -0.239918 26 H 0.132608 27 H 0.121645 28 C -0.253040 29 H 0.135871 30 H 0.142180 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008388 2 C 0.011404 3 C -0.046132 4 C -0.060606 7 C 0.023353 10 C 0.013755 13 C 0.009241 16 C -0.004712 19 C 0.001057 22 C 0.004907 25 C 0.014335 28 C 0.025011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0147 Y= -0.0707 Z= 0.5829 Tot= 0.5873 N-N= 4.195701252237D+02 E-N=-7.552255445008D+02 KE=-4.370012801721D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117205 -1.182414 2 O -1.054510 -1.124071 3 O -1.004969 -1.063071 4 O -0.965163 -1.034809 5 O -0.932178 -1.001079 6 O -0.859476 -0.922259 7 O -0.816366 -0.872609 8 O -0.798938 -0.852344 9 O -0.734656 -0.798603 10 O -0.705134 -0.770705 11 O -0.686063 -0.749448 12 O -0.605823 -0.653407 13 O -0.600940 -0.633008 14 O -0.590328 -0.636839 15 O -0.559974 -0.600960 16 O -0.544415 -0.592743 17 O -0.524110 -0.571600 18 O -0.517269 -0.559714 19 O -0.510392 -0.558294 20 O -0.507639 -0.534283 21 O -0.474710 -0.509939 22 O -0.467691 -0.515970 23 O -0.461072 -0.502855 24 O -0.451636 -0.478852 25 O -0.440157 -0.490192 26 O -0.435221 -0.493859 27 O -0.426841 -0.482027 28 O -0.418072 -0.477962 29 O -0.406339 -0.473881 30 O -0.401283 -0.454559 31 O -0.388163 -0.434801 32 O -0.370942 -0.419089 33 O -0.321244 -0.403817 34 V 0.058469 -0.304672 35 V 0.133714 -0.246620 36 V 0.136967 -0.244546 37 V 0.151283 -0.220992 38 V 0.156933 -0.222546 39 V 0.159464 -0.206732 40 V 0.162553 -0.226615 41 V 0.165769 -0.232846 42 V 0.169756 -0.220808 43 V 0.177403 -0.234631 44 V 0.179928 -0.220824 45 V 0.184382 -0.244497 46 V 0.192754 -0.243801 47 V 0.199163 -0.236893 48 V 0.210484 -0.274875 49 V 0.212333 -0.258778 50 V 0.214282 -0.262697 51 V 0.217565 -0.257765 52 V 0.223484 -0.254205 53 V 0.225359 -0.253726 54 V 0.226118 -0.252999 55 V 0.229505 -0.254471 56 V 0.231339 -0.246436 57 V 0.234147 -0.269007 58 V 0.238431 -0.275356 59 V 0.239100 -0.280427 60 V 0.241506 -0.273931 61 V 0.241986 -0.273653 62 V 0.242944 -0.269483 63 V 0.244046 -0.263060 64 V 0.245754 -0.264572 65 V 0.251819 -0.250762 66 V 0.253800 -0.234726 Total kinetic energy from orbitals=-4.370012801721D+01 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|FOpt|RPM6|ZDO|C12H18|BHTTH|22-Ma r-2018|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultra fine pop=full||Title Card Required||0,1|C,-0.7176518908,-0.8113959705, -0.9119123919|C,0.854012016,-0.6532038347,-0.9380880849|C,0.5870935418 ,0.8436353454,-0.704139911|C,-0.7493413458,0.7098809677,-0.6881875149| H,-1.1179013094,-1.1407989143,-1.8848042015|H,1.2656563344,-0.87772207 27,-1.9373751316|C,1.6474135674,1.8171706391,-0.3958474354|H,1.9191704 036,2.4116339337,-1.2907008288|H,1.2963853601,2.5472034668,0.361124172 7|C,2.8788989667,1.0445216515,0.1292691356|H,3.5132009224,1.7182674591 ,0.7318850923|H,3.497997768,0.7128405259,-0.7256014299|C,2.4683780753, -0.1785277453,0.9688847842|H,3.3629835499,-0.6207738299,1.4433709318|H ,1.8117669268,0.1572221381,1.7955663606|C,1.7341887892,-1.2613738897,0 .1496986465|H,2.4731752458,-1.9425228837,-0.3119350326|H,1.1315108678, -1.8893362728,0.8334098205|C,-1.4244489692,-1.5197580141,0.2371051061| H,-1.5382999165,-2.5972231351,0.0255952774|H,-0.8222104942,-1.44600916 23,1.1640508256|C,-2.8043500019,-0.8670839627,0.4556902105|H,-3.428883 9649,-1.0182012862,-0.4455869061|H,-3.3274558752,-1.3797613652,1.28387 26002|C,-2.7087754963,0.6382680589,0.7662464513|H,-2.169094526,0.78032 57132,1.7225484378|H,-3.7222164332,1.0524277719,0.9144605016|C,-1.9822 709303,1.4352944329,-0.342358399|H,-1.7722930485,2.4660782066,0.001132 223|H,-2.6352391333,1.5311630285,-1.2339853099||Version=EM64W-G09RevD. 01|State=1-A|HF=0.0083703|RMSD=5.805e-009|RMSF=8.333e-006|Dipole=-0.00 08022,0.0004461,0.23107|PG=C01 [X(C12H18)]||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 21:35:35 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7176518908,-0.8113959705,-0.9119123919 C,0,0.854012016,-0.6532038347,-0.9380880849 C,0,0.5870935418,0.8436353454,-0.704139911 C,0,-0.7493413458,0.7098809677,-0.6881875149 H,0,-1.1179013094,-1.1407989143,-1.8848042015 H,0,1.2656563344,-0.8777220727,-1.9373751316 C,0,1.6474135674,1.8171706391,-0.3958474354 H,0,1.9191704036,2.4116339337,-1.2907008288 H,0,1.2963853601,2.5472034668,0.3611241727 C,0,2.8788989667,1.0445216515,0.1292691356 H,0,3.5132009224,1.7182674591,0.7318850923 H,0,3.497997768,0.7128405259,-0.7256014299 C,0,2.4683780753,-0.1785277453,0.9688847842 H,0,3.3629835499,-0.6207738299,1.4433709318 H,0,1.8117669268,0.1572221381,1.7955663606 C,0,1.7341887892,-1.2613738897,0.1496986465 H,0,2.4731752458,-1.9425228837,-0.3119350326 H,0,1.1315108678,-1.8893362728,0.8334098205 C,0,-1.4244489692,-1.5197580141,0.2371051061 H,0,-1.5382999165,-2.5972231351,0.0255952774 H,0,-0.8222104942,-1.4460091623,1.1640508256 C,0,-2.8043500019,-0.8670839627,0.4556902105 H,0,-3.4288839649,-1.0182012862,-0.4455869061 H,0,-3.3274558752,-1.3797613652,1.2838726002 C,0,-2.7087754963,0.6382680589,0.7662464513 H,0,-2.169094526,0.7803257132,1.7225484378 H,0,-3.7222164332,1.0524277719,0.9144605016 C,0,-1.9822709303,1.4352944329,-0.342358399 H,0,-1.7722930485,2.4660782066,0.001132223 H,0,-2.6352391333,1.5311630285,-1.2339853099 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5798 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.538 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1024 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.5237 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5383 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1038 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5257 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3432 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.4721 calculate D2E/DX2 analytically ! ! R10 R(4,28) 1.4717 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.1082 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.1087 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.5457 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.1043 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.1064 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.5393 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.105 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1078 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5436 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.106 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1068 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.1039 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.1079 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.542 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.1069 calculate D2E/DX2 analytically ! ! R26 R(22,24) 1.1056 calculate D2E/DX2 analytically ! ! R27 R(22,25) 1.54 calculate D2E/DX2 analytically ! ! R28 R(25,26) 1.1072 calculate D2E/DX2 analytically ! ! R29 R(25,27) 1.1048 calculate D2E/DX2 analytically ! ! R30 R(25,28) 1.5466 calculate D2E/DX2 analytically ! ! R31 R(28,29) 1.1066 calculate D2E/DX2 analytically ! ! R32 R(28,30) 1.1093 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 85.6334 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 112.1173 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 121.3677 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 114.612 calculate D2E/DX2 analytically ! ! A5 A(4,1,19) 109.9136 calculate D2E/DX2 analytically ! ! A6 A(5,1,19) 110.9892 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 85.5435 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 111.4465 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 113.5965 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 112.3042 calculate D2E/DX2 analytically ! ! A11 A(6,2,16) 110.4399 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 94.4477 calculate D2E/DX2 analytically ! ! A13 A(2,3,7) 123.3912 calculate D2E/DX2 analytically ! ! A14 A(4,3,7) 141.2615 calculate D2E/DX2 analytically ! ! A15 A(1,4,3) 94.3742 calculate D2E/DX2 analytically ! ! A16 A(1,4,28) 122.6156 calculate D2E/DX2 analytically ! ! A17 A(3,4,28) 141.928 calculate D2E/DX2 analytically ! ! A18 A(3,7,8) 111.2407 calculate D2E/DX2 analytically ! ! A19 A(3,7,9) 110.5115 calculate D2E/DX2 analytically ! ! A20 A(3,7,10) 108.3258 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 106.0073 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 110.31 calculate D2E/DX2 analytically ! ! A23 A(9,7,10) 110.4532 calculate D2E/DX2 analytically ! ! A24 A(7,10,11) 109.7577 calculate D2E/DX2 analytically ! ! A25 A(7,10,12) 109.4611 calculate D2E/DX2 analytically ! ! A26 A(7,10,13) 111.7155 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 106.4479 calculate D2E/DX2 analytically ! ! A28 A(11,10,13) 109.8959 calculate D2E/DX2 analytically ! ! A29 A(12,10,13) 109.4205 calculate D2E/DX2 analytically ! ! A30 A(10,13,14) 109.652 calculate D2E/DX2 analytically ! ! A31 A(10,13,15) 108.9233 calculate D2E/DX2 analytically ! ! A32 A(10,13,16) 113.2518 calculate D2E/DX2 analytically ! ! A33 A(14,13,15) 106.3032 calculate D2E/DX2 analytically ! ! A34 A(14,13,16) 109.4021 calculate D2E/DX2 analytically ! ! A35 A(15,13,16) 109.0697 calculate D2E/DX2 analytically ! ! A36 A(2,16,13) 111.9089 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 109.4735 calculate D2E/DX2 analytically ! ! A38 A(2,16,18) 110.6372 calculate D2E/DX2 analytically ! ! A39 A(13,16,17) 109.6185 calculate D2E/DX2 analytically ! ! A40 A(13,16,18) 109.2187 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 105.7982 calculate D2E/DX2 analytically ! ! A42 A(1,19,20) 110.9234 calculate D2E/DX2 analytically ! ! A43 A(1,19,21) 110.3558 calculate D2E/DX2 analytically ! ! A44 A(1,19,22) 108.9792 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 106.3407 calculate D2E/DX2 analytically ! ! A46 A(20,19,22) 110.3639 calculate D2E/DX2 analytically ! ! A47 A(21,19,22) 109.8567 calculate D2E/DX2 analytically ! ! A48 A(19,22,23) 109.3719 calculate D2E/DX2 analytically ! ! A49 A(19,22,24) 109.4696 calculate D2E/DX2 analytically ! ! A50 A(19,22,25) 112.754 calculate D2E/DX2 analytically ! ! A51 A(23,22,24) 106.2404 calculate D2E/DX2 analytically ! ! A52 A(23,22,25) 109.4308 calculate D2E/DX2 analytically ! ! A53 A(24,22,25) 109.3644 calculate D2E/DX2 analytically ! ! A54 A(22,25,26) 109.2585 calculate D2E/DX2 analytically ! ! A55 A(22,25,27) 109.6676 calculate D2E/DX2 analytically ! ! A56 A(22,25,28) 112.851 calculate D2E/DX2 analytically ! ! A57 A(26,25,27) 106.4483 calculate D2E/DX2 analytically ! ! A58 A(26,25,28) 108.9056 calculate D2E/DX2 analytically ! ! A59 A(27,25,28) 109.5039 calculate D2E/DX2 analytically ! ! A60 A(4,28,25) 107.9354 calculate D2E/DX2 analytically ! ! A61 A(4,28,29) 111.9073 calculate D2E/DX2 analytically ! ! A62 A(4,28,30) 110.2947 calculate D2E/DX2 analytically ! ! A63 A(25,28,29) 110.2832 calculate D2E/DX2 analytically ! ! A64 A(25,28,30) 110.1312 calculate D2E/DX2 analytically ! ! A65 A(29,28,30) 106.3008 calculate D2E/DX2 analytically ! ! A66 L(1,2,16,3,-1) 197.8477 calculate D2E/DX2 analytically ! ! A67 L(1,2,16,3,-2) 122.2863 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.2371 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -113.3886 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 115.0607 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 1.4351 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -110.4654 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,6) 135.909 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.2715 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,28) -170.7762 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -112.6271 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,28) 76.8682 calculate D2E/DX2 analytically ! ! D11 D(19,1,4,3) 121.5707 calculate D2E/DX2 analytically ! ! D12 D(19,1,4,28) -48.934 calculate D2E/DX2 analytically ! ! D13 D(4,1,16,13) 12.2378 calculate D2E/DX2 analytically ! ! D14 D(4,1,16,17) -137.6283 calculate D2E/DX2 analytically ! ! D15 D(4,1,16,18) 119.3219 calculate D2E/DX2 analytically ! ! D16 D(5,1,16,13) 141.9701 calculate D2E/DX2 analytically ! ! D17 D(5,1,16,17) -7.8959 calculate D2E/DX2 analytically ! ! D18 D(5,1,16,18) -110.9457 calculate D2E/DX2 analytically ! ! D19 D(19,1,16,13) -98.2312 calculate D2E/DX2 analytically ! ! D20 D(19,1,16,17) 111.9027 calculate D2E/DX2 analytically ! ! D21 D(19,1,16,18) 8.8529 calculate D2E/DX2 analytically ! ! D22 D(2,1,19,20) -90.8096 calculate D2E/DX2 analytically ! ! D23 D(2,1,19,21) 26.7793 calculate D2E/DX2 analytically ! ! D24 D(2,1,19,22) 147.4913 calculate D2E/DX2 analytically ! ! D25 D(4,1,19,20) 171.9516 calculate D2E/DX2 analytically ! ! D26 D(4,1,19,21) -70.4594 calculate D2E/DX2 analytically ! ! D27 D(4,1,19,22) 50.2525 calculate D2E/DX2 analytically ! ! D28 D(5,1,19,20) 44.1146 calculate D2E/DX2 analytically ! ! D29 D(5,1,19,21) 161.7036 calculate D2E/DX2 analytically ! ! D30 D(5,1,19,22) -77.5845 calculate D2E/DX2 analytically ! ! D31 D(1,2,3,4) -0.2715 calculate D2E/DX2 analytically ! ! D32 D(1,2,3,7) 170.9603 calculate D2E/DX2 analytically ! ! D33 D(6,2,3,4) 111.2073 calculate D2E/DX2 analytically ! ! D34 D(6,2,3,7) -77.5609 calculate D2E/DX2 analytically ! ! D35 D(16,2,3,4) -122.5578 calculate D2E/DX2 analytically ! ! D36 D(16,2,3,7) 48.674 calculate D2E/DX2 analytically ! ! D37 D(3,2,16,13) -16.6492 calculate D2E/DX2 analytically ! ! D38 D(3,2,16,17) -138.3887 calculate D2E/DX2 analytically ! ! D39 D(3,2,16,18) 105.3965 calculate D2E/DX2 analytically ! ! D40 D(6,2,16,13) 111.2751 calculate D2E/DX2 analytically ! ! D41 D(6,2,16,17) -10.4644 calculate D2E/DX2 analytically ! ! D42 D(6,2,16,18) -126.6793 calculate D2E/DX2 analytically ! ! D43 D(2,3,4,1) 0.2789 calculate D2E/DX2 analytically ! ! D44 D(2,3,4,28) 167.2563 calculate D2E/DX2 analytically ! ! D45 D(7,3,4,1) -167.9858 calculate D2E/DX2 analytically ! ! D46 D(7,3,4,28) -1.0084 calculate D2E/DX2 analytically ! ! D47 D(2,3,7,8) 101.6563 calculate D2E/DX2 analytically ! ! D48 D(2,3,7,9) -140.8727 calculate D2E/DX2 analytically ! ! D49 D(2,3,7,10) -19.7454 calculate D2E/DX2 analytically ! ! D50 D(4,3,7,8) -92.3996 calculate D2E/DX2 analytically ! ! D51 D(4,3,7,9) 25.0714 calculate D2E/DX2 analytically ! ! D52 D(4,3,7,10) 146.1987 calculate D2E/DX2 analytically ! ! D53 D(1,4,28,25) 45.4917 calculate D2E/DX2 analytically ! ! D54 D(1,4,28,29) 167.018 calculate D2E/DX2 analytically ! ! D55 D(1,4,28,30) -74.8655 calculate D2E/DX2 analytically ! ! D56 D(3,4,28,25) -119.0378 calculate D2E/DX2 analytically ! ! D57 D(3,4,28,29) 2.4885 calculate D2E/DX2 analytically ! ! D58 D(3,4,28,30) 120.6049 calculate D2E/DX2 analytically ! ! D59 D(3,7,10,11) -157.4705 calculate D2E/DX2 analytically ! ! D60 D(3,7,10,12) 86.0419 calculate D2E/DX2 analytically ! ! D61 D(3,7,10,13) -35.3113 calculate D2E/DX2 analytically ! ! D62 D(8,7,10,11) 80.5559 calculate D2E/DX2 analytically ! ! D63 D(8,7,10,12) -35.9317 calculate D2E/DX2 analytically ! ! D64 D(8,7,10,13) -157.2849 calculate D2E/DX2 analytically ! ! D65 D(9,7,10,11) -36.3071 calculate D2E/DX2 analytically ! ! D66 D(9,7,10,12) -152.7947 calculate D2E/DX2 analytically ! ! D67 D(9,7,10,13) 85.8521 calculate D2E/DX2 analytically ! ! D68 D(7,10,13,14) -172.0449 calculate D2E/DX2 analytically ! ! D69 D(7,10,13,15) -56.0979 calculate D2E/DX2 analytically ! ! D70 D(7,10,13,16) 65.4508 calculate D2E/DX2 analytically ! ! D71 D(11,10,13,14) -49.9651 calculate D2E/DX2 analytically ! ! D72 D(11,10,13,15) 65.9819 calculate D2E/DX2 analytically ! ! D73 D(11,10,13,16) -172.4695 calculate D2E/DX2 analytically ! ! D74 D(12,10,13,14) 66.5784 calculate D2E/DX2 analytically ! ! D75 D(12,10,13,15) -177.4746 calculate D2E/DX2 analytically ! ! D76 D(12,10,13,16) -55.926 calculate D2E/DX2 analytically ! ! D77 D(10,13,16,2) -34.9063 calculate D2E/DX2 analytically ! ! D78 D(10,13,16,17) 86.7498 calculate D2E/DX2 analytically ! ! D79 D(10,13,16,18) -157.7607 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,2) -157.5493 calculate D2E/DX2 analytically ! ! D81 D(14,13,16,17) -35.8932 calculate D2E/DX2 analytically ! ! D82 D(14,13,16,18) 79.5963 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,2) 86.5601 calculate D2E/DX2 analytically ! ! D84 D(15,13,16,17) -151.7838 calculate D2E/DX2 analytically ! ! D85 D(15,13,16,18) -36.2943 calculate D2E/DX2 analytically ! ! D86 D(1,19,22,23) 63.5966 calculate D2E/DX2 analytically ! ! D87 D(1,19,22,24) 179.6195 calculate D2E/DX2 analytically ! ! D88 D(1,19,22,25) -58.3995 calculate D2E/DX2 analytically ! ! D89 D(20,19,22,23) -58.4415 calculate D2E/DX2 analytically ! ! D90 D(20,19,22,24) 57.5815 calculate D2E/DX2 analytically ! ! D91 D(20,19,22,25) 179.5625 calculate D2E/DX2 analytically ! ! D92 D(21,19,22,23) -175.3857 calculate D2E/DX2 analytically ! ! D93 D(21,19,22,24) -59.3628 calculate D2E/DX2 analytically ! ! D94 D(21,19,22,25) 62.6182 calculate D2E/DX2 analytically ! ! D95 D(19,22,25,26) -63.6059 calculate D2E/DX2 analytically ! ! D96 D(19,22,25,27) -179.9263 calculate D2E/DX2 analytically ! ! D97 D(19,22,25,28) 57.7049 calculate D2E/DX2 analytically ! ! D98 D(23,22,25,26) 174.4313 calculate D2E/DX2 analytically ! ! D99 D(23,22,25,27) 58.1109 calculate D2E/DX2 analytically ! ! D100 D(23,22,25,28) -64.2579 calculate D2E/DX2 analytically ! ! D101 D(24,22,25,26) 58.4344 calculate D2E/DX2 analytically ! ! D102 D(24,22,25,27) -57.8859 calculate D2E/DX2 analytically ! ! D103 D(24,22,25,28) 179.7452 calculate D2E/DX2 analytically ! ! D104 D(22,25,28,4) -47.102 calculate D2E/DX2 analytically ! ! D105 D(22,25,28,29) -169.63 calculate D2E/DX2 analytically ! ! D106 D(22,25,28,30) 73.3578 calculate D2E/DX2 analytically ! ! D107 D(26,25,28,4) 74.4087 calculate D2E/DX2 analytically ! ! D108 D(26,25,28,29) -48.1193 calculate D2E/DX2 analytically ! ! D109 D(26,25,28,30) -165.1315 calculate D2E/DX2 analytically ! ! D110 D(27,25,28,4) -169.5626 calculate D2E/DX2 analytically ! ! D111 D(27,25,28,29) 67.9094 calculate D2E/DX2 analytically ! ! D112 D(27,25,28,30) -49.1028 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 -0.717652 -0.811396 -0.911912 2 6 0 0.854012 -0.653204 -0.938088 3 6 0 0.587094 0.843635 -0.704140 4 6 0 -0.749341 0.709881 -0.688188 5 1 0 -1.117901 -1.140799 -1.884804 6 1 0 1.265656 -0.877722 -1.937375 7 6 0 1.647414 1.817171 -0.395847 8 1 0 1.919170 2.411634 -1.290701 9 1 0 1.296385 2.547203 0.361124 10 6 0 2.878899 1.044522 0.129269 11 1 0 3.513201 1.718267 0.731885 12 1 0 3.497998 0.712841 -0.725601 13 6 0 2.468378 -0.178528 0.968885 14 1 0 3.362984 -0.620774 1.443371 15 1 0 1.811767 0.157222 1.795566 16 6 0 1.734189 -1.261374 0.149699 17 1 0 2.473175 -1.942523 -0.311935 18 1 0 1.131511 -1.889336 0.833410 19 6 0 -1.424449 -1.519758 0.237105 20 1 0 -1.538300 -2.597223 0.025595 21 1 0 -0.822210 -1.446009 1.164051 22 6 0 -2.804350 -0.867084 0.455690 23 1 0 -3.428884 -1.018201 -0.445587 24 1 0 -3.327456 -1.379761 1.283873 25 6 0 -2.708775 0.638268 0.766246 26 1 0 -2.169095 0.780326 1.722548 27 1 0 -3.722216 1.052428 0.914461 28 6 0 -1.982271 1.435294 -0.342358 29 1 0 -1.772293 2.466078 0.001132 30 1 0 -2.635239 1.531163 -1.233985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579822 0.000000 3 C 2.117701 1.538345 0.000000 4 C 1.537966 2.119243 1.343206 0.000000 5 H 1.102372 2.241085 2.870358 2.234445 0.000000 6 H 2.233715 1.103827 2.223598 2.853273 2.398608 7 C 3.573405 2.650710 1.472105 2.656311 4.314341 8 H 4.181415 3.263760 2.139416 3.221791 4.711321 9 H 4.117907 3.482277 2.130734 2.943095 4.947154 10 C 4.178955 2.849858 2.446896 3.734213 4.980615 11 H 5.196285 3.934968 3.374797 4.604641 6.038910 12 H 4.486615 2.983603 2.913920 4.247505 5.107470 13 C 3.753493 2.543234 2.717179 3.726778 4.683045 14 H 4.715430 3.459384 3.802876 4.819274 5.605846 15 H 3.829703 3.007815 2.866970 3.610227 4.879851 16 C 2.709432 1.525733 2.544785 3.279607 3.505447 17 H 3.438139 2.162429 3.387301 4.190635 4.001563 18 H 2.761794 2.177897 3.182701 3.550886 3.606778 19 C 1.523673 2.706174 3.243127 2.506637 2.177173 20 H 2.177513 3.229714 4.109662 3.474029 2.438756 21 H 2.173313 2.803079 3.273950 2.843230 3.078328 22 C 2.495545 3.920711 3.971606 2.831667 2.897748 23 H 2.758805 4.326543 4.434113 3.197667 2.725255 24 H 3.457685 4.790581 4.921319 3.860350 3.870368 25 C 2.980321 4.155251 3.614826 2.441288 3.567076 26 H 3.403035 4.274712 3.672791 2.798626 4.220038 27 H 3.979558 5.223311 4.607995 3.394673 4.407787 28 C 2.640316 3.572285 2.661312 1.471713 3.124505 29 H 3.561988 4.184439 2.948972 2.146118 4.122444 30 H 3.044414 4.127213 3.337193 2.128147 3.140901 6 7 8 9 10 6 H 0.000000 7 C 3.128017 0.000000 8 H 3.415425 1.108152 0.000000 9 H 4.124822 1.108682 1.770527 0.000000 10 C 3.250937 1.545733 2.192348 2.194575 0.000000 11 H 4.349203 2.182367 2.666935 2.395594 1.104273 12 H 2.996937 2.180125 2.387034 3.064793 1.106390 13 C 3.222074 2.553290 3.480847 3.028622 1.539263 14 H 3.986759 3.502781 4.330732 3.934230 2.175870 15 H 3.912058 2.754040 3.823474 2.834652 2.168552 16 C 2.173152 3.127713 3.949678 3.839484 2.574477 17 H 2.287785 3.850223 4.497064 4.689935 3.046590 18 H 2.952729 3.938962 4.861131 4.464653 3.486646 19 C 3.518130 4.579526 5.382362 4.894742 5.010585 20 H 3.830419 5.460152 6.226988 5.883294 5.725792 21 H 3.781664 4.379574 5.331265 4.591175 4.579490 22 C 4.721422 5.267688 6.009286 5.336884 6.005007 23 H 4.927867 5.814689 6.409343 5.974200 6.661337 24 H 5.632509 6.147451 6.966362 6.136157 6.762329 25 C 5.040229 4.660113 5.365980 4.455275 5.638518 26 H 5.285989 4.486467 5.334299 4.121272 5.300054 27 H 6.061132 5.579845 6.207691 5.265634 6.647655 28 C 4.294549 3.650110 4.132050 3.532820 4.899603 29 H 4.916091 3.503294 3.911355 3.090787 4.865268 30 H 4.638369 4.373258 4.639083 4.362841 5.700965 11 12 13 14 15 11 H 0.000000 12 H 1.770701 0.000000 13 C 2.178453 2.173922 0.000000 14 H 2.449468 2.549745 1.105006 0.000000 15 H 2.542274 3.083565 1.107822 1.770760 0.000000 16 C 3.518819 2.788314 1.543585 2.176449 2.174239 17 H 3.946213 2.876167 2.179954 2.370628 3.047614 18 H 4.324067 3.847350 2.175416 2.638328 2.361545 19 C 5.925369 5.490153 4.181926 5.018243 3.964109 20 H 6.681315 6.073311 4.774238 5.471656 4.684305 21 H 5.384720 5.186098 3.531653 4.274913 3.147539 22 C 6.831674 6.603878 5.342204 6.250775 4.914571 23 H 7.554286 7.145390 6.122375 7.060848 5.819692 24 H 7.529745 7.416454 5.927383 6.735242 5.388484 25 C 6.315106 6.383980 5.245106 6.237783 4.661138 26 H 5.843768 6.173648 4.795160 5.713572 4.029993 27 H 7.268283 7.411924 6.312026 7.299275 5.674743 28 C 5.606629 5.540953 4.912439 5.998999 4.538603 29 H 5.387919 5.601602 5.090558 6.162773 4.625613 30 H 6.457784 6.208438 5.815719 6.912145 5.553536 16 17 18 19 20 16 C 0.000000 17 H 1.105970 0.000000 18 H 1.106805 1.764853 0.000000 19 C 3.170393 3.958743 2.650490 0.000000 20 H 3.536817 4.078540 2.877770 1.103916 0.000000 21 H 2.756479 3.644808 2.030490 1.107862 1.770356 22 C 4.565899 5.440413 4.083953 1.542041 2.186606 23 H 5.202962 5.975495 4.815798 2.176094 2.507914 24 H 5.188508 6.042402 4.510540 2.176409 2.503309 25 C 4.871212 5.888597 4.597945 2.566430 3.519514 26 H 4.677394 5.753581 4.337241 2.837503 3.832152 27 H 5.975860 6.989753 5.676197 3.514923 4.345057 28 C 4.618031 5.591205 4.704385 3.062561 4.073536 29 H 5.119706 6.128440 5.300415 4.007938 5.068764 30 H 5.367005 6.246004 5.492025 3.596976 4.453470 21 22 23 24 25 21 H 0.000000 22 C 2.183073 0.000000 23 H 3.093332 1.106878 0.000000 24 H 2.508984 1.105606 1.769758 0.000000 25 C 2.839293 1.540021 2.175083 2.173280 0.000000 26 H 2.661312 2.173117 3.085868 2.490023 1.107226 27 H 3.835951 2.176574 2.494650 2.491555 1.104789 28 C 3.452089 2.571700 2.850085 3.518336 1.546630 29 H 4.190401 3.518769 3.883820 4.342170 2.191641 30 H 4.230981 2.938569 2.784008 3.910531 2.191711 26 27 28 29 30 26 H 0.000000 27 H 1.771788 0.000000 28 C 2.174334 2.180273 0.000000 29 H 2.441820 2.575806 1.106613 0.000000 30 H 3.085796 2.454898 1.109305 1.773205 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 -0.778718 -0.698018 -0.964328 2 6 0 0.800939 -0.720143 -0.958735 3 6 0 0.700613 0.757404 -0.542446 4 6 0 -0.642395 0.777741 -0.553364 5 1 0 -1.192464 -0.857188 -1.973636 6 1 0 1.206126 -0.866328 -1.975046 7 6 0 1.857610 1.556919 -0.107444 8 1 0 2.214532 2.221342 -0.919325 9 1 0 1.575296 2.224139 0.731777 10 6 0 2.981691 0.588842 0.326789 11 1 0 3.675080 1.105873 1.013309 12 1 0 3.577629 0.295378 -0.557991 13 6 0 2.416789 -0.672409 1.004627 14 1 0 3.244856 -1.269736 1.427173 15 1 0 1.784666 -0.367150 1.861660 16 6 0 1.582468 -1.554607 0.051584 17 1 0 2.249250 -2.254622 -0.485586 18 1 0 0.897644 -2.187977 0.647299 19 6 0 -1.586234 -1.455721 0.082278 20 1 0 -1.817013 -2.478719 -0.262463 21 1 0 -0.999870 -1.566214 1.015727 22 6 0 -2.887568 -0.680034 0.369905 23 1 0 -3.505420 -0.646383 -0.547868 24 1 0 -3.483417 -1.226669 1.123906 25 6 0 -2.628534 0.754696 0.866005 26 1 0 -2.097195 0.715150 1.836605 27 1 0 -3.591403 1.261643 1.056913 28 6 0 -1.792260 1.592566 -0.129326 29 1 0 -1.474175 2.542269 0.341289 30 1 0 -2.410531 1.871772 -1.007017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7527130 0.7060989 0.5972682 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.471564215627 -1.319063203342 -1.822315129094 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 1.513555105235 -1.360872324012 -1.811746123040 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 1.323967162810 1.431285619490 -1.025074411701 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 -1.213949896855 1.469717371075 -1.045705615145 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 -2.253431086277 -1.619851041974 -3.729631545573 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 2.279247380774 -1.637122037433 -3.732295153957 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 3.510374570835 2.942151000979 -0.203039820814 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 4.184858902823 4.197727507761 -1.737272421735 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 2.976878851938 4.203013956455 1.382857297330 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 5.634579266644 1.112749306247 0.617541663971 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 6.944893887892 2.089796304475 1.914876186842 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 6.760739814730 0.558183947818 -1.054450547517 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 4.567070092291 -1.270669297812 1.898469831558 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 6.131888260880 -2.399452967855 2.696966042465 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 3.372530714748 -0.693813228666 3.518027970987 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 2.990431239137 -2.937780916320 0.097479412836 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 4.250465971284 -4.260617978033 -0.917624564838 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 1.696301325324 -4.134678070199 1.223217006787 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 -2.997548289704 -2.750914221838 0.155483747312 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 -3.433656165103 -4.684099341796 -0.495984066123 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 -1.889480674655 -2.959715162206 1.919446593655 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 -5.456713002012 -1.285077449141 0.699018388233 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 -6.624283714945 -1.221485952397 -1.035320221174 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 -6.582704807962 -2.318067741817 2.123874322151 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 -4.967209816537 1.426169335625 1.636512282821 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 -3.963123627227 1.351438251556 3.470679959533 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 -6.786768871692 2.384160305552 1.997276276278 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 -3.386880028117 3.009513910979 -0.244390608463 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 -2.785786781838 4.804192299435 0.644942174030 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 -4.555242509298 3.537136157740 -1.902987019979 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 419.5701252237 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Product Alkene PM6 Opt.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) = 0.837033991894E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -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=1.80D-01 Max=3.81D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=2.88D-02 Max=1.42D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=7.51D-03 Max=1.46D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=1.21D-03 Max=9.14D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=1.64D-04 Max=7.97D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=2.50D-05 Max=1.16D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 92 RMS=3.63D-06 Max=2.37D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=4.31D-07 Max=4.28D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=6.08D-08 Max=6.89D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=9.27D-09 Max=9.02D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 85.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.11720 -1.05451 -1.00497 -0.96516 -0.93218 Alpha occ. eigenvalues -- -0.85948 -0.81637 -0.79894 -0.73466 -0.70513 Alpha occ. eigenvalues -- -0.68606 -0.60582 -0.60094 -0.59033 -0.55997 Alpha occ. eigenvalues -- -0.54442 -0.52411 -0.51727 -0.51039 -0.50764 Alpha occ. eigenvalues -- -0.47471 -0.46769 -0.46107 -0.45164 -0.44016 Alpha occ. eigenvalues -- -0.43522 -0.42684 -0.41807 -0.40634 -0.40128 Alpha occ. eigenvalues -- -0.38816 -0.37094 -0.32124 Alpha virt. eigenvalues -- 0.05847 0.13371 0.13697 0.15128 0.15693 Alpha virt. eigenvalues -- 0.15946 0.16255 0.16577 0.16976 0.17740 Alpha virt. eigenvalues -- 0.17993 0.18438 0.19275 0.19916 0.21048 Alpha virt. eigenvalues -- 0.21233 0.21428 0.21757 0.22348 0.22536 Alpha virt. eigenvalues -- 0.22612 0.22950 0.23134 0.23415 0.23843 Alpha virt. eigenvalues -- 0.23910 0.24151 0.24199 0.24294 0.24405 Alpha virt. eigenvalues -- 0.24575 0.25182 0.25380 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11720 -1.05451 -1.00497 -0.96516 -0.93218 1 1 C 1S 0.37604 -0.13419 -0.21035 0.13018 -0.11828 2 1PX 0.07437 0.08944 -0.12017 -0.03618 0.07923 3 1PY 0.07861 -0.01072 -0.06650 -0.13129 0.06648 4 1PZ 0.05736 -0.04326 0.02686 0.03994 -0.03628 5 2 C 1S 0.37157 0.13779 -0.21059 0.12731 0.11099 6 1PX -0.07597 0.08403 0.11676 0.02929 0.07197 7 1PY 0.08043 0.01090 -0.06752 -0.13514 -0.07400 8 1PZ 0.05437 0.04413 0.03034 0.04144 0.04294 9 3 C 1S 0.37787 0.14661 -0.16052 -0.26824 -0.10311 10 1PX -0.09070 0.12481 0.15932 0.02417 -0.09846 11 1PY -0.10218 -0.00468 0.10253 -0.11401 -0.07666 12 1PZ -0.00979 0.02221 0.06724 -0.02652 -0.02163 13 4 C 1S 0.37912 -0.13748 -0.16584 -0.26709 0.10479 14 1PX 0.08674 0.12630 -0.15197 -0.02757 -0.09656 15 1PY -0.10635 0.00093 0.10656 -0.11308 0.08370 16 1PZ -0.00727 -0.02296 0.06576 -0.03055 0.03114 17 5 H 1S 0.13004 -0.05879 -0.07659 0.05904 -0.05786 18 6 H 1S 0.12921 0.05853 -0.07965 0.05487 0.04928 19 7 C 1S 0.15964 0.27123 0.20729 -0.31273 -0.33239 20 1PX -0.03629 0.02570 0.08274 0.04285 -0.01849 21 1PY -0.06273 -0.07321 -0.02926 0.00337 -0.00209 22 1PZ -0.00787 0.01103 0.04034 0.01430 0.00440 23 8 H 1S 0.05538 0.10246 0.08337 -0.13892 -0.15494 24 9 H 1S 0.06030 0.10222 0.09012 -0.14186 -0.14409 25 10 C 1S 0.13780 0.31744 0.33722 -0.09258 -0.14905 26 1PX -0.04844 -0.06556 -0.03309 0.03414 0.02958 27 1PY -0.01727 -0.02194 -0.01726 -0.10138 -0.12639 28 1PZ -0.00614 0.00057 0.01972 0.03641 0.04432 29 11 H 1S 0.04549 0.12249 0.14692 -0.04440 -0.07458 30 12 H 1S 0.05852 0.13283 0.13897 -0.03237 -0.05808 31 13 C 1S 0.15628 0.29733 0.29024 0.18365 0.21063 32 1PX -0.03077 -0.00792 0.02842 -0.03995 -0.04668 33 1PY 0.01074 0.03742 0.04872 -0.09083 -0.11146 34 1PZ -0.04413 -0.05795 -0.02625 -0.02292 -0.02074 35 14 H 1S 0.05233 0.11486 0.12625 0.08956 0.10559 36 15 H 1S 0.06939 0.12262 0.12098 0.07148 0.08267 37 16 C 1S 0.20881 0.22674 0.09364 0.32885 0.33598 38 1PX -0.03572 0.03535 0.07897 -0.00487 0.02938 39 1PY 0.06533 0.06437 0.01537 -0.00644 0.00312 40 1PZ -0.02191 0.01329 0.06790 0.01046 0.01874 41 17 H 1S 0.07371 0.09284 0.04556 0.14785 0.15697 42 18 H 1S 0.09135 0.07442 0.03365 0.16520 0.13937 43 19 C 1S 0.21788 -0.23232 0.09579 0.31898 -0.32474 44 1PX 0.03385 0.04828 -0.09431 -0.00712 0.04993 45 1PY 0.06473 -0.06277 0.01502 -0.00936 -0.00150 46 1PZ -0.03165 0.00450 0.05058 -0.00920 0.01106 47 20 H 1S 0.07575 -0.08501 0.03921 0.15275 -0.15467 48 21 H 1S 0.10129 -0.08518 0.04162 0.14601 -0.11920 49 22 C 1S 0.15353 -0.30427 0.29374 0.17868 -0.21780 50 1PX 0.05276 -0.05244 0.00947 0.04474 -0.04596 51 1PY 0.01352 -0.04222 0.05528 -0.08695 0.11149 52 1PZ -0.01178 0.00086 0.02504 -0.01679 0.02517 53 23 H 1S 0.06423 -0.12824 0.12191 0.07356 -0.09358 54 24 H 1S 0.05221 -0.11698 0.12753 0.08565 -0.10623 55 25 C 1S 0.13932 -0.31177 0.33477 -0.10575 0.15809 56 1PX 0.03085 -0.02695 -0.00246 -0.04577 0.04681 57 1PY -0.02205 0.03321 -0.02809 -0.10057 0.12804 58 1PZ -0.03422 0.05395 -0.03132 0.02989 -0.03068 59 26 H 1S 0.06031 -0.12743 0.13876 -0.04327 0.06540 60 27 H 1S 0.04578 -0.12130 0.14597 -0.04925 0.07857 61 28 C 1S 0.16157 -0.26650 0.19853 -0.31371 0.34116 62 1PX 0.03743 0.02073 -0.07477 -0.04701 -0.00699 63 1PY -0.06329 0.06845 -0.02224 0.00327 0.00556 64 1PZ -0.00270 -0.02515 0.05786 0.00058 0.01757 65 29 H 1S 0.05660 -0.09472 0.08240 -0.14951 0.15768 66 30 H 1S 0.06073 -0.10942 0.08476 -0.12756 0.14782 6 7 8 9 10 O O O O O Eigenvalues -- -0.85948 -0.81637 -0.79894 -0.73466 -0.70513 1 1 C 1S -0.23117 -0.02914 -0.24905 0.20143 0.30816 2 1PX 0.12747 -0.09591 -0.05433 -0.04740 -0.09953 3 1PY -0.01103 -0.13548 0.10543 -0.06830 0.08023 4 1PZ -0.03274 0.07442 0.08248 0.02723 -0.18684 5 2 C 1S 0.25666 -0.03083 -0.28000 -0.15990 -0.12198 6 1PX 0.12333 0.09261 0.03538 -0.13090 -0.08900 7 1PY -0.00313 -0.14505 0.11628 0.03067 -0.10831 8 1PZ 0.01783 0.06708 0.10158 0.04263 -0.04946 9 3 C 1S 0.18461 -0.03732 0.28063 0.02940 -0.19251 10 1PX 0.13614 0.13666 -0.13329 0.05055 0.01633 11 1PY -0.01903 0.14262 0.13351 0.06782 0.10259 12 1PZ -0.00750 0.06850 0.05992 0.05682 -0.00287 13 4 C 1S -0.19588 -0.03950 0.24322 -0.10733 0.06263 14 1PX 0.14292 -0.13202 0.16274 0.06865 -0.16879 15 1PY 0.00781 0.13634 0.10457 -0.13173 -0.09312 16 1PZ 0.00447 0.06409 0.04114 0.00846 -0.09899 17 5 H 1S -0.11386 -0.01549 -0.15527 0.09216 0.26498 18 6 H 1S 0.13294 -0.01341 -0.18510 -0.12940 -0.03723 19 7 C 1S 0.16509 0.28039 -0.00795 0.13513 0.19218 20 1PX -0.10043 -0.05246 -0.20911 -0.10189 0.04659 21 1PY 0.00730 0.08815 0.01125 0.06873 0.17031 22 1PZ -0.06488 -0.02596 -0.02630 0.00658 0.01878 23 8 H 1S 0.08322 0.15579 -0.02770 0.06302 0.15111 24 9 H 1S 0.06089 0.15188 0.01928 0.10298 0.15056 25 10 C 1S -0.24169 -0.19256 -0.26371 -0.20219 -0.10828 26 1PX -0.07474 -0.08359 -0.07758 -0.11096 -0.04827 27 1PY 0.07585 0.11834 -0.09926 -0.01273 0.08283 28 1PZ -0.08597 -0.07992 0.06235 0.06176 -0.00112 29 11 H 1S -0.14592 -0.11412 -0.15177 -0.11514 -0.04491 30 12 H 1S -0.10197 -0.09232 -0.15750 -0.15727 -0.07713 31 13 C 1S -0.24260 -0.18838 0.24516 0.18036 0.03749 32 1PX -0.10147 -0.11184 -0.05508 -0.05041 -0.03759 33 1PY -0.07478 -0.10643 -0.11222 -0.06351 -0.11369 34 1PZ -0.06038 -0.05095 0.07682 0.12450 0.03753 35 14 H 1S -0.14253 -0.11143 0.13935 0.10895 0.04717 36 15 H 1S -0.11354 -0.08460 0.14589 0.14790 0.02845 37 16 C 1S 0.19305 0.26997 0.04572 -0.06219 0.12386 38 1PX -0.07020 -0.05442 0.09670 0.01905 0.05853 39 1PY -0.00339 -0.09267 -0.00254 -0.00063 -0.11024 40 1PZ -0.11403 -0.03242 0.17684 0.16111 0.06505 41 17 H 1S 0.09540 0.14457 0.00457 -0.06961 0.10238 42 18 H 1S 0.07075 0.17180 0.04126 0.02400 0.07636 43 19 C 1S -0.19179 0.26975 0.03754 0.07089 -0.28553 44 1PX -0.08358 0.06564 -0.12310 0.19653 -0.04928 45 1PY 0.00025 -0.08150 -0.00533 0.00130 0.17802 46 1PZ 0.08252 -0.00602 0.09635 -0.06328 -0.19327 47 20 H 1S -0.09122 0.15892 0.01708 0.01892 -0.18860 48 21 H 1S -0.06602 0.14936 0.02889 0.06665 -0.25260 49 22 C 1S 0.22586 -0.18135 0.19589 -0.29161 0.16241 50 1PX -0.09872 0.10745 -0.02085 0.10675 -0.14006 51 1PY 0.08932 -0.10631 -0.09541 0.14876 0.07965 52 1PZ 0.08155 -0.05748 -0.00163 0.06817 -0.09859 53 23 H 1S 0.09448 -0.08932 0.09165 -0.19901 0.17638 54 24 H 1S 0.13838 -0.10741 0.12150 -0.18414 0.05548 55 25 C 1S 0.26993 -0.18403 -0.17005 0.31927 -0.08482 56 1PX -0.09883 0.10067 -0.00251 -0.01136 -0.06142 57 1PY -0.07614 0.10743 -0.11082 0.10201 -0.10604 58 1PZ 0.06364 -0.06041 -0.01376 0.15381 -0.11128 59 26 H 1S 0.12740 -0.08586 -0.07992 0.22006 -0.11815 60 27 H 1S 0.15729 -0.11150 -0.10607 0.19602 -0.04849 61 28 C 1S -0.17926 0.25767 -0.06907 -0.17182 -0.03591 62 1PX -0.09913 0.04304 0.14165 -0.10795 0.00888 63 1PY -0.00098 0.07414 -0.01427 -0.06136 -0.08567 64 1PZ 0.08951 -0.04057 -0.06217 0.16733 -0.12229 65 29 H 1S -0.07378 0.14980 -0.02921 -0.08381 -0.08941 66 30 H 1S -0.08709 0.12861 -0.04998 -0.13022 0.02797 11 12 13 14 15 O O O O O Eigenvalues -- -0.68606 -0.60582 -0.60094 -0.59033 -0.55997 1 1 C 1S -0.03053 -0.07989 -0.02766 -0.05676 0.05457 2 1PX -0.03781 0.18964 0.13898 -0.11102 -0.14388 3 1PY 0.13089 0.08299 -0.06258 0.07701 -0.16051 4 1PZ 0.13993 0.15521 -0.18073 -0.02423 -0.13978 5 2 C 1S -0.23810 0.19575 0.03798 0.08761 -0.00548 6 1PX -0.02691 -0.04989 -0.10022 0.20731 0.10831 7 1PY -0.07968 -0.11781 -0.10048 -0.02805 -0.17183 8 1PZ 0.16121 0.02539 -0.25914 -0.26271 0.00001 9 3 C 1S -0.04697 -0.23834 -0.04115 -0.05782 0.04888 10 1PX -0.23689 -0.07399 -0.23195 0.08370 -0.03312 11 1PY 0.05416 -0.11986 0.13453 0.07035 0.14078 12 1PZ 0.05522 0.06154 -0.10791 -0.07424 0.19705 13 4 C 1S 0.26025 0.06313 0.04592 0.12107 0.04875 14 1PX 0.04697 -0.15071 0.17703 -0.20101 0.03938 15 1PY -0.05162 -0.03536 0.14085 0.05761 0.16163 16 1PZ 0.04753 0.08791 -0.07376 0.02085 0.14533 17 5 H 1S -0.10053 -0.18900 0.06844 0.00796 0.17346 18 6 H 1S -0.20302 0.07438 0.16300 0.26310 0.04401 19 7 C 1S -0.04768 0.07414 0.01689 0.04537 -0.04830 20 1PX 0.12476 0.13282 0.01907 -0.02525 -0.20745 21 1PY 0.03611 0.18270 0.28995 0.06797 -0.13901 22 1PZ 0.04299 0.24601 0.00413 -0.15225 0.30582 23 8 H 1S -0.00264 0.01731 0.12632 0.11897 -0.28307 24 9 H 1S -0.00875 0.20975 0.12577 -0.02397 0.11526 25 10 C 1S 0.19525 -0.04668 -0.01777 -0.07860 0.05423 26 1PX 0.16230 -0.09303 0.21892 -0.00224 -0.11172 27 1PY 0.10962 0.17521 0.07233 -0.13362 -0.04506 28 1PZ -0.07611 0.22617 0.11233 -0.09541 0.22622 29 11 H 1S 0.15692 0.08804 0.15477 -0.12178 0.06198 30 12 H 1S 0.16290 -0.20579 0.00117 0.04244 -0.13100 31 13 C 1S -0.23430 0.04109 0.02038 0.08020 -0.03567 32 1PX 0.00624 -0.12359 0.19416 0.16359 -0.02766 33 1PY -0.04420 0.12641 -0.12000 -0.08746 0.22795 34 1PZ -0.14151 0.22239 0.16947 -0.05503 -0.06309 35 14 H 1S -0.12423 -0.03186 0.19567 0.14034 -0.13505 36 15 H 1S -0.18180 0.20476 0.00231 -0.07103 0.00646 37 16 C 1S 0.24374 -0.06895 -0.02250 -0.06765 0.04044 38 1PX -0.01873 -0.23813 0.04745 0.23987 -0.01886 39 1PY -0.20423 0.09122 -0.22869 0.05064 0.01974 40 1PZ 0.00915 -0.01420 -0.02766 -0.17406 -0.18074 41 17 H 1S 0.18196 -0.16277 0.11705 0.10331 0.06357 42 18 H 1S 0.19669 0.03117 0.05264 -0.21539 -0.05822 43 19 C 1S -0.02277 -0.03730 0.02007 0.05171 -0.03350 44 1PX 0.07482 0.04912 -0.03099 -0.08094 -0.08532 45 1PY 0.07076 0.08916 -0.23214 0.10709 -0.03202 46 1PZ 0.06829 0.20373 0.07031 0.06845 -0.22812 47 20 H 1S -0.07377 -0.12262 0.14469 -0.04430 0.06716 48 21 H 1S 0.05534 0.11162 0.05450 0.01138 -0.17473 49 22 C 1S -0.05863 0.04995 -0.00875 -0.02737 0.00547 50 1PX 0.06374 0.05134 -0.11888 0.24587 -0.04134 51 1PY 0.08158 0.00872 -0.13280 0.03435 -0.04896 52 1PZ 0.08183 0.12084 0.14028 0.06573 -0.05750 53 23 H 1S -0.09261 -0.06492 -0.03868 -0.14171 0.04999 54 24 H 1S -0.03922 0.05749 0.14800 -0.08437 0.00779 55 25 C 1S 0.10031 -0.04497 0.01002 0.04309 0.01508 56 1PX 0.02951 0.12027 -0.08877 0.23467 0.08828 57 1PY -0.07826 -0.12639 0.06493 -0.14235 0.01138 58 1PZ 0.10155 -0.00289 0.18586 0.06291 0.14686 59 26 H 1S 0.11170 0.02010 0.08452 0.13415 0.12258 60 27 H 1S 0.01886 -0.13139 0.09906 -0.15585 -0.02548 61 28 C 1S -0.17800 0.01298 -0.01061 -0.04886 -0.03624 62 1PX 0.13132 0.11701 0.07909 0.19251 0.23585 63 1PY -0.17464 -0.10507 0.18686 -0.25987 0.00387 64 1PZ 0.04213 -0.00986 0.02817 0.02530 0.17126 65 29 H 1S -0.14100 -0.03388 0.12617 -0.12895 0.08353 66 30 H 1S -0.17573 -0.05199 -0.01698 -0.15448 -0.19809 16 17 18 19 20 O O O O O Eigenvalues -- -0.54442 -0.52411 -0.51727 -0.51039 -0.50764 1 1 C 1S 0.12271 0.05406 0.12043 -0.04547 0.05415 2 1PX 0.03023 0.05572 0.03077 -0.03581 0.06487 3 1PY 0.01702 -0.09021 -0.06765 -0.12358 -0.23215 4 1PZ -0.17853 0.17421 0.02334 -0.14083 0.18270 5 2 C 1S -0.05073 0.04163 -0.04308 0.01179 0.08529 6 1PX -0.10219 -0.10531 -0.08793 -0.00388 -0.03808 7 1PY 0.04937 0.02869 -0.06100 -0.01538 -0.24792 8 1PZ 0.05806 0.09394 -0.01939 -0.12926 0.14206 9 3 C 1S -0.06808 0.03774 0.09414 0.15500 -0.06180 10 1PX 0.08531 0.00223 0.15140 0.14481 -0.02557 11 1PY -0.04716 -0.06295 0.14371 0.14265 0.15045 12 1PZ -0.02640 0.05493 0.08358 -0.06022 0.08577 13 4 C 1S -0.02104 -0.18537 -0.12312 -0.02526 0.07912 14 1PX -0.08571 0.14847 0.00977 -0.03185 -0.06435 15 1PY 0.01938 -0.10391 -0.01011 0.17965 0.18878 16 1PZ -0.02101 0.15924 -0.03106 0.00855 0.14029 17 5 H 1S 0.16552 -0.09469 0.04579 0.09510 -0.08261 18 6 H 1S -0.09376 -0.07080 -0.02507 0.09795 -0.03464 19 7 C 1S 0.01244 -0.00662 -0.00231 -0.05557 -0.00052 20 1PX 0.13500 -0.04572 -0.29192 -0.08801 -0.07704 21 1PY -0.12483 0.12251 -0.12828 -0.21029 0.12338 22 1PZ -0.12854 -0.06891 0.08363 -0.25896 -0.20521 23 8 H 1S 0.05032 0.07556 -0.17029 -0.00250 0.14687 24 9 H 1S -0.13659 0.02298 0.04081 -0.24378 -0.04471 25 10 C 1S 0.01816 -0.03321 0.02058 0.03755 -0.02349 26 1PX -0.12099 0.19300 0.02056 0.15656 0.09995 27 1PY -0.01063 -0.00074 -0.13307 0.12968 -0.23170 28 1PZ -0.21922 -0.01614 0.12410 0.01867 -0.15163 29 11 H 1S -0.14705 0.06415 0.03092 0.14556 -0.11697 30 12 H 1S 0.08507 0.06559 -0.02897 0.04271 0.15858 31 13 C 1S 0.01843 -0.01074 -0.03351 -0.05948 0.05736 32 1PX -0.19204 0.16095 0.22813 -0.09265 0.09205 33 1PY -0.01644 -0.14220 0.06955 0.05067 0.02923 34 1PZ -0.08379 0.05969 -0.03272 0.33882 -0.02729 35 14 H 1S -0.11077 0.15611 0.07263 -0.00637 0.06067 36 15 H 1S 0.03547 -0.06506 -0.11064 0.20540 -0.01907 37 16 C 1S 0.01707 -0.01590 -0.01884 -0.01800 -0.04983 38 1PX -0.03603 -0.01989 0.02164 -0.31294 -0.18733 39 1PY 0.09286 -0.03998 -0.17184 -0.23090 0.20817 40 1PZ 0.18974 -0.00306 -0.10151 0.15460 -0.07867 41 17 H 1S -0.11445 0.00324 0.11459 -0.09314 -0.17688 42 18 H 1S 0.05692 0.00428 0.02340 0.29036 -0.04844 43 19 C 1S -0.08674 -0.03245 -0.02525 -0.02508 -0.02692 44 1PX -0.02761 -0.04502 0.22287 -0.01781 0.30624 45 1PY 0.01079 0.29784 0.24575 -0.00542 -0.04388 46 1PZ 0.09136 -0.08768 0.20866 -0.01761 -0.13456 47 20 H 1S -0.06620 -0.19153 -0.26091 -0.00028 -0.00021 48 21 H 1S 0.01044 -0.10407 0.17692 -0.00562 0.02430 49 22 C 1S 0.04354 0.10114 0.05033 0.01843 -0.00275 50 1PX -0.05218 0.09134 0.06662 0.07930 -0.27020 51 1PY -0.20391 -0.05197 0.11066 0.14049 0.16450 52 1PZ 0.31634 -0.18685 0.29934 -0.06338 0.00992 53 23 H 1S -0.14470 0.11827 -0.17489 0.02006 0.10244 54 24 H 1S 0.26810 -0.05943 0.10922 -0.10605 0.05156 55 25 C 1S -0.06826 -0.05115 -0.05076 0.04015 -0.01095 56 1PX 0.15308 0.28838 -0.05058 0.12852 -0.18630 57 1PY -0.06756 0.04152 -0.22725 -0.12704 -0.09095 58 1PZ 0.30964 -0.05126 -0.02023 -0.08331 0.01039 59 26 H 1S 0.20931 0.04076 -0.04632 0.01507 -0.06110 60 27 H 1S -0.11387 -0.20282 -0.07292 -0.11710 0.08569 61 28 C 1S 0.04296 0.05252 0.03452 0.00823 -0.02054 62 1PX 0.22184 -0.01092 -0.09247 0.05670 0.24692 63 1PY 0.19768 0.19838 0.16113 -0.15525 -0.03817 64 1PZ 0.07358 0.40700 -0.19398 0.00013 -0.05145 65 29 H 1S 0.20706 0.27214 0.04075 -0.08327 0.00107 66 30 H 1S -0.07133 -0.16325 0.19147 -0.04691 -0.08804 21 22 23 24 25 O O O O O Eigenvalues -- -0.47471 -0.46769 -0.46107 -0.45164 -0.44016 1 1 C 1S -0.01927 -0.02183 -0.04001 0.01337 0.00820 2 1PX -0.23920 0.08309 0.06478 0.04952 -0.12347 3 1PY -0.04170 0.00838 -0.12485 0.16767 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59 60 V V V V V Eigenvalues -- 0.23134 0.23415 0.23843 0.23910 0.24151 1 1 C 1S -0.12611 -0.25683 -0.24095 -0.02532 -0.13307 2 1PX -0.00157 0.13722 0.14063 -0.01333 0.04465 3 1PY -0.02899 0.02442 0.09433 -0.00614 0.02104 4 1PZ 0.09565 0.17596 0.22485 0.04312 0.20362 5 2 C 1S 0.04056 -0.25140 0.01049 0.01120 0.15666 6 1PX -0.05883 -0.18184 -0.03074 0.01709 0.07809 7 1PY 0.03719 0.01282 0.01144 -0.02560 -0.05640 8 1PZ -0.02616 0.28936 -0.10777 -0.01618 -0.18963 9 3 C 1S -0.23218 0.02704 0.04000 -0.04276 0.02099 10 1PX 0.32323 0.01827 -0.05600 -0.06989 0.00709 11 1PY -0.02492 -0.00304 -0.00095 -0.06810 0.01949 12 1PZ -0.02578 -0.02715 0.01700 -0.02845 0.03731 13 4 C 1S 0.25713 0.00444 -0.05482 -0.04369 -0.01033 14 1PX 0.29055 -0.03602 -0.04843 0.07095 -0.01019 15 1PY 0.02792 -0.05925 -0.04335 -0.05359 -0.01790 16 1PZ 0.02070 -0.03473 -0.02223 -0.02230 -0.04604 17 5 H 1S 0.16227 0.35914 0.40901 0.05180 0.27042 18 6 H 1S -0.03299 0.45472 -0.08089 -0.03120 -0.28909 19 7 C 1S 0.14054 -0.06062 0.05632 0.38338 -0.12628 20 1PX -0.07283 0.04088 -0.00251 -0.00440 -0.04507 21 1PY 0.18854 -0.03886 0.03735 0.18299 -0.01987 22 1PZ 0.17964 -0.04245 0.01067 0.01729 -0.01832 23 8 H 1S -0.04166 0.01388 -0.04187 -0.30932 0.09552 24 9 H 1S -0.33311 0.09468 -0.05598 -0.33225 0.09462 25 10 C 1S -0.04915 -0.08010 0.07158 -0.11828 0.33984 26 1PX -0.07519 -0.07866 0.06112 -0.00530 0.16820 27 1PY -0.05857 0.00431 -0.03501 -0.07618 0.03080 28 1PZ -0.09790 0.11366 -0.07039 -0.01412 -0.02345 29 11 H 1S 0.15658 0.02175 -0.02163 0.12427 -0.28956 30 12 H 1S -0.01846 0.16144 -0.12319 0.06027 -0.30000 31 13 C 1S -0.01244 -0.08733 0.00490 0.10613 -0.08236 32 1PX 0.09755 -0.03471 -0.04720 -0.03236 -0.04091 33 1PY -0.05174 -0.02752 0.06121 0.00636 -0.07498 34 1PZ -0.01172 -0.06929 0.08071 0.06410 -0.03297 35 14 H 1S -0.08378 0.08365 0.03938 -0.06569 0.05296 36 15 H 1S 0.08574 0.08100 -0.08549 -0.12662 0.06947 37 16 C 1S -0.05829 -0.13219 0.21092 -0.08598 -0.19404 38 1PX -0.05075 0.13559 0.04436 -0.00395 -0.04979 39 1PY 0.08980 0.12153 -0.09352 0.04208 0.14484 40 1PZ 0.03117 -0.17457 -0.04329 -0.01244 0.06872 41 17 H 1S 0.13130 -0.01931 -0.21854 0.07436 0.25719 42 18 H 1S 0.03110 0.28290 -0.11122 0.07278 0.11134 43 19 C 1S 0.02009 -0.06886 0.32215 -0.09409 -0.09931 44 1PX -0.04642 -0.01690 0.00699 0.02538 -0.00337 45 1PY -0.04380 0.08260 -0.20631 0.04284 0.00165 46 1PZ -0.06013 -0.15993 -0.03919 -0.00603 -0.07670 47 20 H 1S -0.08171 0.04999 -0.37765 0.09776 0.03918 48 21 H 1S 0.04418 0.14358 -0.17708 0.05015 0.10502 49 22 C 1S -0.03984 0.05189 -0.05661 0.17064 0.19382 50 1PX 0.03706 -0.02802 -0.02725 -0.07838 -0.07545 51 1PY 0.04352 -0.05963 0.05056 -0.02412 -0.03295 52 1PZ 0.05698 0.07974 -0.06094 -0.04372 0.02246 53 23 H 1S 0.07914 0.00760 -0.01721 -0.17320 -0.14785 54 24 H 1S 0.02594 -0.11706 0.09173 -0.12741 -0.17844 55 25 C 1S -0.02455 0.02587 0.16913 -0.14910 -0.14070 56 1PX 0.03683 -0.03244 0.02656 0.03523 0.02056 57 1PY 0.03297 0.02821 0.00949 -0.06109 0.01598 58 1PZ 0.01759 -0.02447 0.14548 0.00556 -0.06855 59 26 H 1S -0.02167 0.01475 -0.21891 0.08409 0.13128 60 27 H 1S 0.02273 -0.04779 -0.10253 0.15089 0.10520 61 28 C 1S -0.21680 -0.00146 0.09447 0.35252 0.00328 62 1PX -0.08988 0.04758 0.00709 -0.04715 0.01782 63 1PY -0.25246 0.03131 0.06559 0.13820 -0.01343 64 1PZ -0.08019 0.02746 -0.06263 -0.06961 0.04038 65 29 H 1S 0.38477 -0.04365 -0.07536 -0.27208 -0.01762 66 30 H 1S 0.08438 0.03648 -0.10853 -0.31296 0.03344 61 62 63 64 65 V V V V V Eigenvalues -- 0.24199 0.24294 0.24405 0.24575 0.25182 1 1 C 1S -0.04397 0.07057 -0.03954 -0.02689 0.00570 2 1PX 0.02888 -0.02237 0.05976 -0.02603 0.07169 3 1PY 0.01275 -0.03929 0.00758 -0.00035 0.03690 4 1PZ 0.10046 -0.04120 0.07577 -0.00729 0.18855 5 2 C 1S 0.13548 -0.05158 0.00719 0.12554 -0.01594 6 1PX 0.10138 0.01624 0.03230 0.03911 0.06319 7 1PY -0.05909 -0.03337 -0.01672 -0.02508 -0.03122 8 1PZ -0.14002 0.06093 -0.03892 -0.09179 -0.15364 9 3 C 1S 0.06969 -0.02213 0.02312 -0.01943 0.14902 10 1PX -0.06832 -0.02562 -0.02832 0.02218 -0.22835 11 1PY 0.04522 -0.06815 -0.00462 0.04827 -0.06875 12 1PZ 0.03090 -0.04309 0.01378 0.02187 0.00284 13 4 C 1S -0.06370 -0.00739 -0.03004 0.00947 -0.15110 14 1PX -0.06889 0.03140 -0.01600 0.04666 -0.23121 15 1PY -0.02788 -0.00926 -0.01045 -0.04470 0.08472 16 1PZ -0.01902 0.01504 -0.03659 -0.01200 -0.01155 17 5 H 1S 0.11987 -0.09945 0.09533 0.01220 0.15097 18 6 H 1S -0.25068 0.07515 -0.04893 -0.16982 -0.11848 19 7 C 1S -0.08797 0.16619 0.00780 -0.00460 0.17815 20 1PX 0.06101 -0.06463 0.00985 0.07695 0.03034 21 1PY -0.08541 0.10879 0.00209 -0.00703 0.04532 22 1PZ -0.03218 0.00932 -0.01620 -0.06128 -0.02762 23 8 H 1S 0.05002 -0.11957 -0.01775 -0.05483 -0.14618 24 9 H 1S 0.12431 -0.16446 0.00774 0.04918 -0.10728 25 10 C 1S -0.23586 0.25995 -0.01285 -0.17399 -0.10392 26 1PX -0.13426 0.16235 -0.00802 -0.15437 -0.02626 27 1PY 0.04574 -0.04075 0.00089 -0.03591 -0.04629 28 1PZ 0.03453 -0.00175 0.01206 0.16606 0.01671 29 11 H 1S 0.17452 -0.21588 0.00511 0.09352 0.08060 30 12 H 1S 0.23910 -0.24387 0.01958 0.26692 0.08090 31 13 C 1S 0.24788 -0.17044 0.00613 -0.43405 -0.07244 32 1PX 0.08134 -0.08245 0.00637 0.08744 0.03567 33 1PY -0.06013 -0.03362 -0.01122 0.02067 0.06173 34 1PZ 0.06133 -0.07505 -0.00548 -0.31781 -0.02506 35 14 H 1S -0.25680 0.16189 -0.01247 0.29286 0.05487 36 15 H 1S -0.15442 0.12763 0.00273 0.50637 0.06397 37 16 C 1S -0.27841 -0.10486 -0.04271 -0.01297 0.24281 38 1PX -0.09281 0.02445 -0.01890 -0.02062 -0.07023 39 1PY 0.14527 0.07495 0.03195 0.04963 -0.11842 40 1PZ 0.04971 0.00283 0.01156 0.15822 0.08525 41 17 H 1S 0.32142 0.08710 0.05705 0.09676 -0.13014 42 18 H 1S 0.16792 0.09335 0.02575 -0.05068 -0.30375 43 19 C 1S -0.05142 -0.15399 0.06281 0.09862 -0.29613 44 1PX -0.02611 -0.05913 -0.13274 0.04356 -0.10376 45 1PY 0.03056 0.11621 -0.04229 -0.04205 0.06041 46 1PZ -0.01096 -0.00362 -0.06636 0.06154 -0.18008 47 20 H 1S 0.03977 0.16306 -0.12248 -0.06379 0.14984 48 21 H 1S 0.04044 0.12448 0.04362 -0.12843 0.38125 49 22 C 1S -0.10597 -0.24506 -0.40570 0.02070 0.02486 50 1PX 0.05520 0.14477 0.23707 -0.02974 0.05632 51 1PY -0.02914 -0.02535 0.12787 0.01045 -0.05101 52 1PZ -0.03447 -0.02980 0.15517 -0.03970 0.05644 53 23 H 1S 0.07031 0.20424 0.45409 -0.04941 0.03665 54 24 H 1S 0.09921 0.21522 0.29375 0.00411 -0.04653 55 25 C 1S 0.25373 0.30349 -0.28247 0.00917 0.03137 56 1PX -0.04920 -0.07564 -0.06884 0.00857 -0.01729 57 1PY 0.02602 -0.01047 -0.12115 -0.01476 0.04938 58 1PZ 0.12781 0.16141 -0.22504 0.03881 -0.04053 59 26 H 1S -0.23271 -0.28152 0.35433 -0.03273 0.00549 60 27 H 1S -0.21159 -0.25006 0.17960 0.00441 -0.04431 61 28 C 1S 0.00933 0.09021 0.12125 0.11204 -0.20354 62 1PX 0.04600 0.00316 0.00642 -0.00579 0.04549 63 1PY 0.03876 0.06474 0.06215 0.04099 -0.05087 64 1PZ -0.02892 -0.07677 0.10254 -0.03168 0.06631 65 29 H 1S -0.02805 -0.06081 -0.15876 -0.08140 0.11911 66 30 H 1S -0.00746 -0.11197 -0.03095 -0.09621 0.18539 66 V Eigenvalues -- 0.25380 1 1 C 1S -0.11402 2 1PX -0.07901 3 1PY -0.12144 4 1PZ 0.07010 5 2 C 1S 0.10338 6 1PX -0.08382 7 1PY 0.13350 8 1PZ -0.04869 9 3 C 1S -0.18574 10 1PX 0.28015 11 1PY 0.13420 12 1PZ 0.05980 13 4 C 1S 0.17847 14 1PX 0.28323 15 1PY -0.14103 16 1PZ -0.05481 17 5 H 1S 0.08113 18 6 H 1S -0.05694 19 7 C 1S -0.24297 20 1PX 0.00653 21 1PY -0.07209 22 1PZ 0.01958 23 8 H 1S 0.17715 24 9 H 1S 0.16345 25 10 C 1S -0.00959 26 1PX -0.04904 27 1PY 0.05121 28 1PZ -0.03532 29 11 H 1S 0.02159 30 12 H 1S 0.01404 31 13 C 1S 0.03156 32 1PX 0.04235 33 1PY 0.03652 34 1PZ 0.03844 35 14 H 1S -0.03167 36 15 H 1S -0.03144 37 16 C 1S 0.22857 38 1PX -0.02257 39 1PY -0.14069 40 1PZ 0.01219 41 17 H 1S -0.17645 42 18 H 1S -0.23337 43 19 C 1S -0.24862 44 1PX -0.04389 45 1PY 0.10522 46 1PZ -0.08458 47 20 H 1S 0.18532 48 21 H 1S 0.25709 49 22 C 1S -0.01414 50 1PX 0.06486 51 1PY -0.03770 52 1PZ -0.01085 53 23 H 1S 0.02825 54 24 H 1S 0.01958 55 25 C 1S 0.02701 56 1PX -0.04586 57 1PY -0.03624 58 1PZ 0.06311 59 26 H 1S -0.04474 60 27 H 1S -0.03400 61 28 C 1S 0.26138 62 1PX -0.01266 63 1PY 0.06712 64 1PZ -0.06308 65 29 H 1S -0.16899 66 30 H 1S -0.20453 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10281 2 1PX -0.01317 0.97292 3 1PY -0.02445 -0.01446 0.99119 4 1PZ -0.04705 0.03556 0.01233 1.05130 5 2 C 1S 0.17579 0.41685 -0.10640 0.01002 1.10261 6 1PX -0.42106 -0.72393 0.15859 -0.01338 0.01333 7 1PY -0.09487 -0.13701 0.05099 -0.02611 -0.02244 8 1PZ 0.00723 0.00840 -0.02734 0.06347 -0.04532 9 3 C 1S -0.02326 -0.00356 -0.01693 -0.00622 0.19614 10 1PX -0.00339 -0.01736 -0.00139 0.00042 0.09696 11 1PY -0.00788 -0.01114 -0.02958 0.00416 -0.38271 12 1PZ 0.01221 -0.01097 0.01103 -0.01747 -0.11744 13 4 C 1S 0.19424 -0.04238 0.44671 0.11385 -0.02358 14 1PX -0.10454 0.05541 -0.18500 -0.04770 0.00209 15 1PY -0.37862 0.03341 -0.64960 -0.20459 -0.00785 16 1PZ -0.11980 -0.00860 -0.24473 0.06185 0.01389 17 5 H 1S 0.53898 -0.30713 -0.12211 -0.75357 -0.01084 18 6 H 1S -0.01079 -0.01868 0.01897 -0.00518 0.53665 19 7 C 1S 0.03167 0.02269 0.03309 0.00959 -0.00544 20 1PX -0.04325 -0.02769 -0.04739 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0.00088 0.00045 -0.00142 60 27 H 1S 0.00575 -0.00268 0.00408 0.00600 0.00772 61 28 C 1S -0.00626 0.01161 -0.02127 -0.00186 0.03129 62 1PX -0.00093 0.01801 -0.02538 -0.00888 0.04446 63 1PY 0.01683 -0.00315 0.04102 0.00816 -0.02604 64 1PZ 0.01411 -0.00450 0.02614 0.00045 -0.01890 65 29 H 1S 0.03723 -0.00522 0.07254 0.01387 -0.00312 66 30 H 1S -0.00540 -0.00468 -0.00985 0.00455 0.00047 6 7 8 9 10 6 1PX 0.97363 7 1PY 0.01585 0.98666 8 1PZ -0.03483 0.01499 1.05204 9 3 C 1S 0.05552 0.44370 0.12279 1.10809 10 1PX 0.06015 0.16783 0.04637 0.02259 0.95917 11 1PY -0.05081 -0.64725 -0.21845 0.01494 -0.01142 12 1PZ -0.00399 -0.24361 0.05914 -0.01390 -0.02410 13 4 C 1S 0.00207 -0.01665 -0.00690 0.32037 -0.50406 14 1PX -0.01674 0.00086 -0.00145 0.50678 -0.56276 15 1PY 0.00973 -0.02874 0.00424 0.10830 -0.07845 16 1PZ 0.01344 0.00880 -0.01733 0.01129 -0.07715 17 5 H 1S 0.02015 0.01848 -0.00386 0.02715 -0.01797 18 6 H 1S 0.30204 -0.11460 -0.75852 -0.00115 -0.00684 19 7 C 1S -0.01259 -0.01927 -0.00244 0.26068 0.31648 20 1PX 0.01930 0.02984 0.01000 -0.41618 -0.35903 21 1PY 0.00476 0.03903 0.00802 -0.29096 -0.31811 22 1PZ 0.00557 0.02572 0.00183 -0.16366 -0.17825 23 8 H 1S 0.00309 0.01736 0.01056 0.00004 0.00217 24 9 H 1S 0.00592 0.06125 0.01006 0.00020 -0.00989 25 10 C 1S -0.01047 -0.01413 -0.01849 -0.00524 0.00559 26 1PX 0.00289 0.02305 0.02124 0.00669 -0.00907 27 1PY 0.00609 -0.03601 0.00732 0.00183 -0.00413 28 1PZ -0.00996 0.01395 -0.00870 0.00859 0.00113 29 11 H 1S 0.00424 0.00465 0.00461 0.03811 0.03492 30 12 H 1S 0.00661 0.00521 0.00078 0.00165 0.00227 31 13 C 1S 0.00144 -0.00462 -0.00453 -0.02931 -0.01585 32 1PX 0.00274 -0.01511 0.01279 0.00527 -0.00394 33 1PY 0.00341 0.00591 0.00920 -0.00107 -0.00749 34 1PZ -0.00431 -0.01487 0.00666 0.02509 0.01332 35 14 H 1S 0.02236 -0.03098 0.03949 0.01138 0.00712 36 15 H 1S 0.00217 -0.00288 0.00241 0.00392 0.00102 37 16 C 1S 0.20106 -0.23718 0.30296 -0.00081 -0.00229 38 1PX -0.09806 0.24509 -0.27466 0.00071 0.00665 39 1PY 0.22239 -0.16466 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0.000000 25 C 4.239918 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.867392 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.878355 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.253040 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.864129 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857820 Mulliken charges: 1 1 C -0.118217 2 C -0.114937 3 C -0.046132 4 C -0.060606 5 H 0.126605 6 H 0.126341 7 C -0.258357 8 H 0.141089 9 H 0.140621 10 C -0.239739 11 H 0.121910 12 H 0.131583 13 C -0.245234 14 H 0.120475 15 H 0.134001 16 C -0.265909 17 H 0.126874 18 H 0.134322 19 C -0.264813 20 H 0.125866 21 H 0.140004 22 C -0.248455 23 H 0.130744 24 H 0.122618 25 C -0.239918 26 H 0.132608 27 H 0.121645 28 C -0.253040 29 H 0.135871 30 H 0.142180 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008388 2 C 0.011404 3 C -0.046132 4 C -0.060606 7 C 0.023353 10 C 0.013755 13 C 0.009241 16 C -0.004712 19 C 0.001057 22 C 0.004907 25 C 0.014335 28 C 0.025011 APT charges: 1 1 C -0.083462 2 C -0.080962 3 C 0.037175 4 C 0.015414 5 H 0.093271 6 H 0.094300 7 C -0.303235 8 H 0.136316 9 H 0.125733 10 C -0.213714 11 H 0.112700 12 H 0.122718 13 C -0.219049 14 H 0.110578 15 H 0.116890 16 C -0.263450 17 H 0.114881 18 H 0.120872 19 C -0.258206 20 H 0.112995 21 H 0.119000 22 C -0.224592 23 H 0.121243 24 H 0.113270 25 C -0.217638 26 H 0.114930 27 H 0.111202 28 C -0.296417 29 H 0.128766 30 H 0.138431 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009809 2 C 0.013338 3 C 0.037175 4 C 0.015414 7 C -0.041186 10 C 0.021703 13 C 0.008420 16 C -0.027697 19 C -0.026210 22 C 0.009921 25 C 0.008494 28 C -0.029220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0147 Y= -0.0707 Z= 0.5829 Tot= 0.5873 N-N= 4.195701252237D+02 E-N=-7.552255444998D+02 KE=-4.370012801727D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117205 -1.182414 2 O -1.054510 -1.124071 3 O -1.004969 -1.063071 4 O -0.965163 -1.034809 5 O -0.932178 -1.001079 6 O -0.859476 -0.922259 7 O -0.816366 -0.872609 8 O -0.798938 -0.852344 9 O -0.734656 -0.798603 10 O -0.705134 -0.770705 11 O -0.686063 -0.749448 12 O -0.605823 -0.653407 13 O -0.600940 -0.633008 14 O -0.590328 -0.636839 15 O -0.559974 -0.600960 16 O -0.544415 -0.592743 17 O -0.524110 -0.571600 18 O -0.517269 -0.559714 19 O -0.510392 -0.558294 20 O -0.507639 -0.534283 21 O -0.474710 -0.509939 22 O -0.467691 -0.515970 23 O -0.461072 -0.502855 24 O -0.451636 -0.478852 25 O -0.440157 -0.490192 26 O -0.435221 -0.493859 27 O -0.426841 -0.482027 28 O -0.418072 -0.477962 29 O -0.406339 -0.473881 30 O -0.401283 -0.454559 31 O -0.388163 -0.434801 32 O -0.370942 -0.419089 33 O -0.321244 -0.403817 34 V 0.058469 -0.304672 35 V 0.133714 -0.246620 36 V 0.136967 -0.244546 37 V 0.151283 -0.220992 38 V 0.156933 -0.222546 39 V 0.159465 -0.206732 40 V 0.162553 -0.226615 41 V 0.165769 -0.232846 42 V 0.169756 -0.220808 43 V 0.177403 -0.234631 44 V 0.179928 -0.220824 45 V 0.184382 -0.244497 46 V 0.192754 -0.243801 47 V 0.199163 -0.236893 48 V 0.210484 -0.274875 49 V 0.212333 -0.258778 50 V 0.214282 -0.262697 51 V 0.217565 -0.257765 52 V 0.223484 -0.254205 53 V 0.225359 -0.253726 54 V 0.226118 -0.252999 55 V 0.229505 -0.254471 56 V 0.231339 -0.246436 57 V 0.234147 -0.269007 58 V 0.238431 -0.275356 59 V 0.239100 -0.280427 60 V 0.241506 -0.273931 61 V 0.241986 -0.273653 62 V 0.242944 -0.269483 63 V 0.244046 -0.263060 64 V 0.245754 -0.264572 65 V 0.251819 -0.250762 66 V 0.253800 -0.234726 Total kinetic energy from orbitals=-4.370012801727D+01 Exact polarizability: 114.488 0.239 77.498 0.045 2.075 64.513 Approx polarizability: 73.713 0.010 54.362 0.059 2.028 47.324 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 --- -1.9167 -1.6912 -1.1240 0.0437 0.2403 0.2924 Low frequencies --- 45.5459 85.6747 111.0941 Diagonal vibrational polarizability: 6.2067070 4.7007216 8.6311381 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 -- 45.5458 85.6747 111.0940 Red. masses -- 2.4067 2.6093 2.3493 Frc consts -- 0.0029 0.0113 0.0171 IR Inten -- 0.0468 0.0228 0.7111 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.02 0.05 0.00 0.00 -0.09 2 6 0.00 0.01 0.08 0.00 0.02 -0.01 0.00 0.01 0.00 3 6 -0.01 0.01 0.08 -0.02 0.00 0.05 -0.03 0.00 0.00 4 6 -0.01 0.01 0.04 -0.02 0.00 -0.01 -0.03 0.01 -0.11 5 1 0.05 0.03 0.00 -0.05 -0.09 0.08 0.04 -0.03 -0.09 6 1 0.04 0.01 0.10 -0.06 0.10 -0.05 0.07 0.01 0.03 7 6 0.00 0.00 0.07 -0.05 -0.01 0.14 -0.07 0.00 0.12 8 1 -0.10 0.12 0.12 -0.07 0.10 0.22 -0.09 0.14 0.22 9 1 0.05 -0.11 0.18 -0.08 -0.12 0.21 -0.12 -0.13 0.21 10 6 0.07 -0.01 -0.16 -0.01 -0.01 0.03 -0.04 0.00 0.01 11 1 0.21 -0.02 -0.28 -0.01 -0.04 0.07 0.01 -0.02 -0.02 12 1 -0.10 0.00 -0.27 -0.01 0.09 0.00 -0.10 0.04 -0.05 13 6 0.19 -0.01 -0.06 0.06 -0.09 -0.07 0.02 -0.03 0.00 14 1 0.27 -0.03 -0.24 0.09 -0.09 -0.13 0.06 -0.04 -0.09 15 1 0.38 -0.01 0.08 0.06 -0.20 -0.04 0.10 -0.05 0.07 16 6 -0.04 0.01 0.11 0.09 -0.04 -0.14 -0.07 0.00 0.06 17 1 -0.20 -0.17 0.14 0.13 0.07 -0.25 -0.15 -0.10 0.10 18 1 -0.09 0.20 0.26 0.16 -0.17 -0.19 -0.14 0.12 0.10 19 6 -0.05 0.00 -0.03 0.06 0.05 0.15 0.01 -0.01 -0.08 20 1 -0.03 0.00 -0.05 0.13 -0.01 0.28 -0.08 0.03 -0.15 21 1 -0.09 -0.02 0.00 0.07 0.22 0.16 0.08 -0.13 -0.14 22 6 -0.06 0.00 -0.08 0.01 0.01 0.05 0.07 0.02 0.11 23 1 -0.01 0.01 -0.12 0.02 -0.13 0.04 -0.07 0.02 0.21 24 1 -0.10 -0.01 -0.12 0.04 0.05 0.11 0.18 0.03 0.21 25 6 -0.08 -0.01 -0.05 -0.09 0.08 -0.09 0.16 0.02 0.06 26 1 -0.13 -0.02 -0.03 -0.15 0.21 -0.05 0.35 0.03 -0.04 27 1 -0.09 -0.01 -0.10 -0.12 0.06 -0.22 0.19 0.02 0.25 28 6 -0.03 0.00 0.00 -0.05 0.01 -0.12 -0.04 -0.01 -0.13 29 1 -0.04 -0.01 0.03 -0.09 0.06 -0.18 -0.08 0.08 -0.28 30 1 0.02 0.02 -0.02 -0.01 -0.07 -0.17 -0.16 -0.18 -0.10 4 5 6 A A A Frequencies -- 184.0257 222.8966 239.9578 Red. masses -- 2.6880 2.0927 1.6708 Frc consts -- 0.0536 0.0613 0.0567 IR Inten -- 0.1984 2.6097 0.7785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.02 -0.01 0.03 0.04 0.01 -0.01 0.03 2 6 0.00 -0.08 0.01 -0.01 0.02 0.06 0.01 0.01 0.03 3 6 -0.02 -0.08 -0.02 0.00 0.01 0.09 0.00 0.01 0.05 4 6 -0.01 -0.08 -0.03 0.00 0.02 0.07 0.00 0.00 0.02 5 1 0.02 -0.12 0.00 0.03 0.10 0.01 0.03 -0.01 0.03 6 1 -0.05 -0.09 -0.01 -0.04 0.08 0.03 -0.02 0.04 0.01 7 6 -0.11 0.01 0.03 0.09 -0.01 -0.08 0.01 0.00 0.06 8 1 -0.15 0.08 0.07 0.11 -0.21 -0.24 -0.05 0.10 0.12 9 1 -0.22 -0.04 0.04 0.18 0.19 -0.21 0.05 -0.11 0.16 10 6 -0.03 0.12 0.05 0.06 0.01 0.06 0.02 -0.07 -0.12 11 1 -0.14 0.17 0.12 -0.05 0.04 0.15 0.23 -0.12 -0.30 12 1 0.06 0.24 0.07 0.19 0.05 0.13 -0.20 -0.21 -0.22 13 6 0.09 0.02 -0.03 0.07 -0.03 -0.01 -0.09 0.07 0.05 14 1 0.16 0.07 -0.11 0.08 -0.04 -0.04 -0.19 0.12 0.30 15 1 0.10 -0.09 0.01 0.07 -0.07 0.00 -0.25 0.22 -0.12 16 6 0.12 -0.02 -0.03 0.07 0.00 -0.04 0.09 0.00 -0.03 17 1 0.18 0.06 -0.08 0.09 0.07 -0.12 0.23 0.17 -0.08 18 1 0.21 -0.11 -0.03 0.13 -0.08 -0.06 0.17 -0.18 -0.13 19 6 -0.13 -0.02 -0.01 -0.11 -0.03 -0.08 -0.03 -0.01 0.00 20 1 -0.21 0.00 -0.01 -0.19 0.04 -0.24 -0.04 0.00 -0.01 21 1 -0.19 -0.07 0.02 -0.13 -0.23 -0.09 -0.07 -0.02 0.02 22 6 -0.07 0.12 -0.08 -0.06 0.00 0.04 -0.02 0.03 -0.04 23 1 0.03 0.27 -0.14 -0.15 0.01 0.11 0.03 0.10 -0.08 24 1 -0.22 0.13 -0.19 0.00 0.01 0.11 -0.10 0.02 -0.11 25 6 0.08 0.04 0.05 -0.01 0.00 0.01 0.04 -0.01 0.03 26 1 0.15 -0.09 0.01 0.10 0.01 -0.05 0.14 -0.07 -0.03 27 1 0.15 0.12 0.17 0.02 0.01 0.11 0.08 0.01 0.15 28 6 0.08 0.01 0.04 -0.10 -0.03 -0.10 -0.03 -0.01 -0.04 29 1 0.21 -0.03 0.05 -0.25 0.10 -0.26 -0.09 0.04 -0.12 30 1 0.06 0.10 0.08 -0.11 -0.28 -0.17 -0.06 -0.12 -0.05 7 8 9 A A A Frequencies -- 264.8585 371.4502 395.4921 Red. masses -- 1.7539 3.0139 3.8769 Frc consts -- 0.0725 0.2450 0.3573 IR Inten -- 0.7071 4.1125 3.1527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.02 -0.01 -0.10 0.04 -0.03 0.15 2 6 -0.01 0.03 0.01 0.01 0.01 0.12 0.00 0.02 0.03 3 6 -0.02 0.03 0.00 -0.14 -0.03 0.20 0.02 0.02 0.11 4 6 -0.02 0.04 -0.03 -0.13 0.01 -0.09 0.05 -0.04 0.19 5 1 -0.03 -0.05 0.05 0.12 -0.10 -0.12 -0.01 0.08 0.14 6 1 0.00 0.04 0.01 0.13 0.18 0.14 -0.01 0.11 0.01 7 6 0.02 0.00 -0.04 -0.06 -0.03 -0.07 -0.04 0.15 -0.02 8 1 0.06 -0.08 -0.08 -0.12 -0.29 -0.33 -0.07 0.07 -0.09 9 1 0.05 0.07 -0.09 0.14 0.23 -0.23 0.01 0.23 -0.07 10 6 -0.01 -0.02 0.03 -0.07 -0.03 -0.04 -0.13 0.05 -0.05 11 1 -0.06 -0.01 0.08 -0.05 0.01 -0.10 -0.12 -0.04 0.02 12 1 0.05 0.01 0.06 -0.10 -0.07 -0.05 -0.13 0.10 -0.06 13 6 0.02 -0.05 -0.01 0.03 -0.04 0.04 -0.11 -0.03 -0.12 14 1 0.05 -0.08 -0.11 0.07 0.02 0.04 -0.06 0.02 -0.15 15 1 0.08 -0.10 0.05 0.02 -0.06 0.04 -0.12 -0.06 -0.11 16 6 -0.05 0.00 0.01 0.08 -0.07 0.02 -0.11 -0.10 -0.03 17 1 -0.11 -0.06 0.00 0.13 0.06 -0.08 -0.20 -0.21 0.01 18 1 -0.08 0.05 0.03 0.16 -0.20 -0.03 -0.17 0.00 0.01 19 6 0.06 0.05 0.10 0.09 0.01 -0.06 0.03 -0.18 0.03 20 1 0.19 -0.03 0.26 0.07 0.00 0.00 -0.09 -0.09 -0.16 21 1 0.01 0.27 0.16 0.15 0.04 -0.09 -0.04 -0.41 0.04 22 6 -0.01 0.02 -0.13 0.11 0.03 -0.02 0.12 0.01 -0.05 23 1 0.21 0.16 -0.27 0.11 0.02 -0.02 0.21 0.03 -0.12 24 1 -0.22 -0.02 -0.33 0.13 0.00 -0.03 0.00 0.10 -0.09 25 6 0.07 -0.07 0.06 0.00 0.04 0.00 0.09 0.04 -0.09 26 1 0.26 -0.21 -0.05 -0.03 0.08 0.02 0.09 0.07 -0.08 27 1 0.13 -0.06 0.31 -0.05 -0.04 -0.03 0.06 -0.01 -0.10 28 6 -0.07 -0.02 -0.03 -0.03 0.10 0.04 0.07 0.07 -0.06 29 1 -0.15 0.04 -0.12 0.14 -0.01 0.15 0.01 0.12 -0.12 30 1 -0.16 -0.15 -0.01 -0.06 0.32 0.14 0.16 -0.02 -0.15 10 11 12 A A A Frequencies -- 421.7618 456.9507 472.7648 Red. masses -- 3.2404 3.5916 3.3937 Frc consts -- 0.3396 0.4419 0.4469 IR Inten -- 2.1263 1.6116 2.7342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.14 -0.14 0.02 -0.08 0.00 0.13 -0.03 2 6 -0.10 0.03 0.09 -0.14 -0.06 -0.05 0.00 -0.11 0.12 3 6 -0.02 0.08 -0.11 -0.02 -0.14 0.20 0.09 -0.05 0.04 4 6 -0.03 0.13 -0.12 -0.01 -0.01 0.03 0.10 0.09 -0.03 5 1 -0.10 0.00 0.14 -0.23 0.08 -0.04 0.04 0.17 -0.05 6 1 -0.21 -0.09 0.05 -0.15 0.01 -0.05 0.01 -0.14 0.12 7 6 0.01 -0.02 0.00 0.03 -0.11 0.07 -0.03 0.12 -0.01 8 1 0.10 0.05 0.10 -0.17 -0.12 -0.04 -0.07 0.12 -0.02 9 1 -0.03 -0.10 0.05 0.08 -0.08 0.07 -0.07 0.13 -0.04 10 6 0.00 -0.04 0.02 0.20 0.08 0.02 -0.09 0.07 -0.04 11 1 0.02 -0.01 -0.02 0.06 0.10 0.15 -0.09 0.00 0.02 12 1 -0.02 -0.07 0.01 0.34 0.18 0.10 -0.08 0.12 -0.05 13 6 0.05 -0.03 0.05 -0.03 0.14 -0.09 -0.04 -0.01 -0.08 14 1 0.08 -0.06 -0.03 -0.19 0.07 0.11 0.02 0.12 -0.02 15 1 0.10 -0.08 0.10 -0.14 0.30 -0.21 -0.11 -0.02 -0.12 16 6 0.04 0.04 0.01 -0.07 0.06 -0.02 0.02 -0.20 0.04 17 1 0.09 0.19 -0.13 -0.08 0.02 0.02 0.05 -0.15 0.00 18 1 0.15 -0.12 -0.04 -0.02 0.11 0.10 0.12 -0.26 0.07 19 6 -0.03 -0.13 0.05 0.03 -0.02 0.02 -0.01 0.16 -0.03 20 1 0.00 -0.09 -0.11 0.14 -0.08 0.17 0.20 0.08 0.07 21 1 -0.08 -0.25 0.05 0.10 0.17 0.00 0.00 0.37 0.00 22 6 -0.01 -0.11 0.00 0.02 -0.05 -0.02 -0.12 -0.08 0.03 23 1 -0.06 -0.20 0.03 0.01 -0.09 -0.01 -0.30 -0.20 0.16 24 1 0.00 0.01 0.10 0.02 0.01 0.02 0.08 -0.09 0.19 25 6 0.10 -0.08 -0.13 0.08 -0.03 -0.07 0.03 -0.09 -0.04 26 1 0.22 -0.15 -0.19 0.16 -0.07 -0.11 0.13 -0.19 -0.09 27 1 0.12 -0.10 0.01 0.10 -0.04 0.03 0.11 -0.01 0.09 28 6 0.03 0.15 -0.02 0.04 0.06 -0.04 0.04 -0.02 0.00 29 1 0.11 0.01 0.23 0.05 0.03 0.01 -0.05 -0.03 0.08 30 1 0.03 0.43 0.09 0.07 0.11 -0.04 0.04 -0.01 0.00 13 14 15 A A A Frequencies -- 488.3262 552.3823 623.7232 Red. masses -- 2.8540 2.2930 2.3696 Frc consts -- 0.4010 0.4122 0.5431 IR Inten -- 2.7730 4.4902 9.1650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.13 0.01 -0.05 0.01 -0.05 0.12 -0.01 0.07 2 6 -0.06 -0.14 -0.01 -0.01 0.02 -0.10 0.17 0.02 -0.09 3 6 0.01 -0.10 -0.12 0.01 -0.05 0.05 -0.07 -0.04 -0.03 4 6 0.01 0.09 0.15 0.03 -0.07 0.15 -0.07 0.01 0.09 5 1 -0.11 0.34 0.01 -0.12 0.14 -0.03 0.16 -0.01 0.05 6 1 -0.13 -0.33 -0.01 -0.03 0.02 -0.10 0.21 0.09 -0.07 7 6 -0.07 -0.09 -0.03 -0.05 0.01 -0.02 -0.06 -0.10 -0.02 8 1 -0.09 0.05 0.09 -0.03 -0.13 -0.13 -0.10 -0.05 0.00 9 1 -0.23 -0.21 0.03 -0.01 0.15 -0.12 -0.09 -0.16 0.02 10 6 -0.03 0.01 0.00 -0.11 -0.03 0.00 0.02 -0.01 -0.01 11 1 -0.06 0.09 -0.02 0.08 0.00 -0.23 -0.11 0.07 0.06 12 1 0.00 0.01 0.01 -0.32 -0.19 -0.11 0.14 0.05 0.06 13 6 0.04 0.01 0.04 0.04 -0.02 0.13 0.00 0.00 -0.02 14 1 0.08 0.05 0.02 0.16 -0.06 -0.14 -0.07 0.04 0.17 15 1 0.05 -0.01 0.06 0.22 -0.18 0.30 -0.13 0.09 -0.14 16 6 0.05 -0.03 0.05 0.01 0.12 -0.01 0.04 -0.02 -0.01 17 1 0.13 0.05 0.03 0.09 0.19 -0.01 -0.08 -0.27 0.18 18 1 0.14 -0.11 0.06 0.00 0.06 -0.10 -0.17 0.24 0.04 19 6 0.10 0.00 -0.05 -0.01 0.04 0.00 -0.01 0.04 0.01 20 1 0.09 0.03 -0.15 0.11 -0.03 0.16 0.02 0.04 -0.02 21 1 0.12 -0.10 -0.08 0.03 0.25 0.01 -0.09 0.03 0.06 22 6 0.13 0.02 -0.05 -0.05 -0.03 -0.01 -0.07 -0.02 0.00 23 1 0.21 0.08 -0.11 -0.15 -0.11 0.07 -0.21 -0.16 0.11 24 1 0.06 -0.03 -0.15 0.05 0.02 0.11 0.10 0.02 0.17 25 6 -0.03 0.03 0.03 0.07 -0.02 -0.07 0.00 0.00 -0.06 26 1 -0.07 0.09 0.05 0.17 -0.10 -0.12 0.26 -0.15 -0.18 27 1 -0.10 -0.08 -0.01 0.12 0.04 0.05 0.07 -0.02 0.27 28 6 -0.09 0.07 0.01 0.07 0.01 -0.02 -0.07 0.12 0.00 29 1 -0.29 0.20 -0.14 0.02 0.03 -0.05 -0.05 0.06 0.12 30 1 -0.08 -0.19 -0.09 0.17 -0.05 -0.11 0.00 0.25 0.01 16 17 18 A A A Frequencies -- 696.6719 782.6898 796.6202 Red. masses -- 2.6166 1.9060 1.6948 Frc consts -- 0.7482 0.6879 0.6337 IR Inten -- 7.5244 0.7487 26.3981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.10 -0.08 -0.03 -0.07 -0.08 0.05 -0.01 2 6 -0.06 0.05 0.14 -0.01 -0.06 -0.04 0.02 0.08 0.03 3 6 -0.05 0.14 -0.12 0.01 0.05 -0.06 -0.03 0.03 -0.01 4 6 -0.06 -0.13 0.17 -0.03 -0.03 0.03 0.00 0.01 0.00 5 1 0.09 -0.01 -0.14 -0.13 0.03 -0.05 -0.08 0.11 -0.01 6 1 0.06 0.03 0.17 -0.08 -0.14 -0.05 0.02 0.15 0.02 7 6 0.03 0.01 -0.04 0.05 0.11 0.07 -0.06 -0.03 -0.02 8 1 0.10 0.23 0.19 0.24 -0.10 -0.04 -0.05 -0.03 -0.02 9 1 -0.01 -0.22 0.14 0.06 0.32 -0.13 -0.05 -0.03 -0.01 10 6 0.04 -0.02 -0.02 0.03 0.02 0.08 -0.03 -0.03 -0.01 11 1 -0.15 0.01 0.17 0.31 -0.11 -0.14 -0.15 0.07 0.03 12 1 0.25 0.08 0.11 -0.28 -0.06 -0.13 0.05 0.05 0.02 13 6 0.00 -0.02 -0.03 0.06 -0.02 0.00 0.08 -0.05 0.02 14 1 -0.03 -0.02 0.02 -0.01 0.06 0.24 -0.06 0.07 0.40 15 1 -0.01 0.06 -0.06 -0.16 0.01 -0.15 -0.22 0.09 -0.22 16 6 -0.02 -0.03 0.05 0.08 -0.08 -0.02 0.08 -0.01 -0.02 17 1 0.03 0.15 -0.15 -0.10 -0.31 0.12 -0.16 -0.25 0.05 18 1 0.15 -0.25 0.00 -0.04 0.18 0.15 -0.09 0.25 0.11 19 6 0.01 0.00 -0.07 -0.01 -0.06 -0.01 -0.04 -0.02 0.00 20 1 0.12 -0.12 0.27 0.00 -0.11 0.16 0.08 -0.07 0.08 21 1 0.08 0.35 -0.05 0.09 0.08 -0.04 0.01 0.11 -0.01 22 6 0.01 0.01 -0.03 0.01 0.00 0.01 -0.02 -0.04 0.01 23 1 -0.14 -0.07 0.08 0.04 0.00 -0.01 0.04 0.08 -0.03 24 1 0.18 0.03 0.12 -0.01 0.02 0.00 -0.14 0.00 -0.07 25 6 0.02 0.03 -0.03 -0.04 0.03 0.00 0.09 -0.02 0.01 26 1 0.11 -0.04 -0.07 0.12 0.00 -0.08 -0.22 0.10 0.16 27 1 0.05 0.01 0.10 -0.03 -0.04 0.20 0.01 0.01 -0.38 28 6 0.01 0.02 0.01 -0.07 0.06 -0.01 0.09 -0.01 0.02 29 1 0.05 0.03 -0.05 -0.01 0.00 0.08 -0.03 0.12 -0.19 30 1 0.11 0.00 -0.07 -0.03 0.18 0.02 0.00 -0.27 -0.03 19 20 21 A A A Frequencies -- 834.0815 849.8524 883.0496 Red. masses -- 1.5891 2.1190 1.8784 Frc consts -- 0.6513 0.9017 0.8630 IR Inten -- 5.3415 4.4740 27.7515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 -0.03 0.05 0.02 0.08 -0.03 -0.02 0.03 2 6 0.01 0.03 0.00 -0.08 0.01 0.07 -0.05 -0.02 -0.02 3 6 0.00 0.01 0.02 -0.04 0.04 -0.06 0.03 -0.02 0.09 4 6 0.01 -0.06 0.03 -0.01 -0.05 0.02 0.02 0.02 -0.06 5 1 -0.15 0.17 0.00 0.06 -0.01 0.06 -0.12 -0.03 0.06 6 1 0.02 0.06 0.01 -0.22 -0.12 0.02 -0.20 -0.03 -0.08 7 6 0.00 0.02 -0.04 -0.08 -0.07 0.08 0.03 0.08 -0.07 8 1 -0.05 0.15 0.06 0.07 -0.37 -0.15 -0.08 0.33 0.12 9 1 0.00 -0.11 0.08 -0.04 0.23 -0.18 0.06 -0.16 0.15 10 6 -0.02 -0.02 -0.03 0.00 -0.01 0.04 -0.05 -0.04 -0.04 11 1 -0.16 0.05 0.08 0.12 -0.03 -0.08 -0.24 0.04 0.12 12 1 0.12 0.02 0.06 -0.16 0.06 -0.11 0.15 -0.03 0.11 13 6 0.03 -0.03 0.03 0.04 -0.01 -0.06 0.03 -0.05 0.06 14 1 0.00 0.03 0.14 -0.11 -0.03 0.17 0.00 0.02 0.20 15 1 -0.04 0.03 -0.03 -0.14 0.11 -0.20 -0.07 -0.02 -0.02 16 6 0.03 -0.01 0.01 -0.01 0.05 -0.02 0.05 0.04 -0.03 17 1 -0.01 -0.04 0.01 -0.15 0.00 -0.13 -0.08 -0.12 0.06 18 1 -0.01 0.03 0.01 0.05 0.10 0.11 -0.08 0.23 0.07 19 6 0.04 0.05 0.05 0.06 0.12 -0.01 0.02 -0.03 -0.01 20 1 -0.13 0.16 -0.20 -0.03 0.20 -0.25 0.00 -0.05 0.06 21 1 0.14 -0.25 -0.08 -0.06 -0.15 0.02 -0.05 0.00 0.04 22 6 0.00 0.01 0.08 0.05 0.06 -0.07 0.05 0.07 -0.11 23 1 0.27 0.08 -0.13 -0.13 -0.12 0.06 -0.24 -0.20 0.11 24 1 -0.24 -0.03 -0.17 0.29 0.01 0.12 0.39 0.11 0.23 25 6 -0.05 -0.01 -0.03 0.01 -0.01 -0.03 -0.05 0.04 0.00 26 1 0.21 0.00 -0.15 0.04 -0.11 -0.04 0.04 -0.16 -0.04 27 1 0.04 0.04 0.20 0.06 0.06 0.04 0.00 0.04 0.21 28 6 -0.02 -0.09 -0.08 0.03 -0.12 0.00 -0.02 -0.05 0.04 29 1 0.20 -0.28 0.23 0.12 -0.16 0.04 -0.02 -0.03 0.01 30 1 0.17 0.30 -0.05 0.08 -0.06 -0.01 -0.06 -0.09 0.05 22 23 24 A A A Frequencies -- 923.7317 926.3227 934.6785 Red. masses -- 1.6879 1.8586 2.0707 Frc consts -- 0.8486 0.9396 1.0658 IR Inten -- 10.7929 8.1477 16.2529 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.07 -0.03 0.02 0.01 -0.04 0.10 0.08 2 6 -0.03 -0.05 0.01 0.00 0.04 0.04 0.07 0.06 0.02 3 6 -0.01 0.01 0.03 -0.02 -0.01 0.00 0.01 -0.01 -0.02 4 6 -0.02 -0.02 0.03 -0.03 -0.02 0.01 0.01 -0.01 -0.04 5 1 0.13 0.09 0.00 -0.03 0.00 0.02 -0.15 0.40 0.06 6 1 -0.23 -0.17 -0.06 0.03 0.28 0.01 0.08 0.12 0.02 7 6 0.04 0.00 0.00 0.03 -0.03 -0.11 -0.03 -0.07 0.02 8 1 0.06 0.06 0.06 -0.06 0.23 0.10 -0.04 -0.14 -0.07 9 1 0.08 -0.06 0.07 -0.21 -0.29 0.06 -0.06 0.00 -0.05 10 6 -0.04 -0.03 0.00 0.07 0.11 0.09 0.01 0.03 0.00 11 1 -0.07 -0.06 0.06 0.36 0.20 -0.32 0.06 0.05 -0.07 12 1 0.02 -0.07 0.05 -0.21 -0.31 0.00 -0.03 0.01 -0.03 13 6 -0.03 0.03 -0.03 -0.02 0.03 0.06 -0.02 0.02 -0.01 14 1 0.04 0.04 -0.12 0.07 0.03 -0.13 0.03 0.03 -0.09 15 1 0.00 -0.10 0.04 -0.05 -0.24 0.10 0.03 -0.01 0.03 16 6 0.05 0.05 -0.04 -0.01 -0.10 -0.07 -0.02 -0.04 0.01 17 1 -0.03 -0.11 0.09 -0.13 -0.21 -0.02 0.03 0.01 0.01 18 1 -0.02 0.22 0.10 -0.10 0.02 -0.04 -0.02 -0.09 -0.07 19 6 -0.05 0.04 -0.08 -0.01 0.05 0.02 0.02 -0.15 -0.06 20 1 0.13 -0.05 0.11 -0.09 0.07 -0.04 0.42 -0.27 0.15 21 1 -0.10 0.30 0.02 -0.02 -0.04 0.01 -0.07 0.24 0.06 22 6 0.04 0.00 0.02 0.04 0.04 -0.03 -0.02 0.00 -0.04 23 1 -0.03 0.28 0.06 -0.05 -0.03 0.03 -0.12 0.05 0.06 24 1 0.03 -0.11 -0.07 0.10 0.06 0.06 0.11 -0.01 0.05 25 6 0.08 -0.04 0.03 0.05 -0.04 -0.03 -0.06 0.11 0.07 26 1 -0.08 0.31 0.10 -0.05 0.00 0.03 0.06 0.05 0.00 27 1 -0.08 -0.18 -0.26 0.00 -0.06 -0.13 0.04 0.19 0.22 28 6 -0.07 -0.03 -0.09 -0.01 -0.04 0.00 0.01 -0.09 -0.05 29 1 0.15 -0.20 0.18 0.01 -0.06 0.05 0.33 -0.18 -0.01 30 1 -0.05 0.34 0.06 -0.04 0.00 0.03 0.02 0.12 0.03 25 26 27 A A A Frequencies -- 942.1888 946.9636 963.1994 Red. masses -- 2.1003 2.0580 2.0125 Frc consts -- 1.0985 1.0873 1.1000 IR Inten -- 3.2771 6.5130 5.7065 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.02 0.07 -0.03 0.03 -0.03 -0.03 -0.04 2 6 -0.06 0.02 0.12 -0.03 0.01 -0.01 0.03 0.06 0.05 3 6 0.05 -0.05 0.01 0.04 -0.07 0.01 0.07 -0.06 -0.03 4 6 0.05 0.04 0.00 0.03 0.02 0.01 0.08 0.10 0.01 5 1 0.31 -0.22 -0.10 0.15 -0.06 -0.01 0.07 0.00 -0.06 6 1 -0.12 0.08 0.06 -0.05 -0.04 -0.02 0.19 0.18 0.08 7 6 0.02 -0.06 -0.05 -0.07 0.09 -0.06 -0.02 -0.06 0.02 8 1 0.07 0.05 0.08 -0.22 0.17 -0.04 0.04 -0.14 -0.03 9 1 -0.18 -0.17 0.00 -0.22 0.03 -0.07 -0.15 0.02 -0.09 10 6 -0.06 0.00 0.04 0.09 0.04 0.01 -0.05 -0.01 -0.01 11 1 0.04 0.02 -0.09 0.10 0.10 -0.10 -0.05 -0.01 0.00 12 1 -0.16 -0.16 0.00 -0.05 0.08 -0.08 -0.05 0.07 -0.05 13 6 -0.02 0.03 -0.05 0.10 -0.13 0.08 0.00 0.01 -0.04 14 1 0.00 0.04 -0.06 -0.24 -0.27 0.41 -0.01 0.03 0.02 15 1 -0.13 -0.15 -0.05 -0.09 0.18 -0.16 -0.03 0.04 -0.06 16 6 0.04 0.09 -0.08 -0.12 0.03 -0.01 0.00 0.03 0.01 17 1 -0.23 -0.12 -0.11 -0.10 0.20 -0.25 -0.03 0.07 -0.08 18 1 0.00 0.30 0.17 -0.04 -0.17 -0.16 0.02 0.00 0.00 19 6 0.04 -0.02 -0.04 -0.01 0.00 -0.05 -0.08 -0.06 0.01 20 1 0.10 -0.05 0.00 0.11 -0.05 0.05 -0.30 -0.12 0.39 21 1 0.13 0.03 -0.09 -0.08 0.15 0.03 0.09 0.14 -0.06 22 6 -0.05 -0.07 0.06 0.00 -0.02 0.03 0.08 0.10 0.02 23 1 0.14 0.03 -0.07 0.00 0.16 0.02 0.05 0.06 0.02 24 1 -0.15 -0.18 -0.15 -0.02 -0.13 -0.07 0.02 0.25 0.10 25 6 -0.10 0.06 0.03 0.00 0.00 0.04 0.01 -0.05 -0.07 26 1 0.14 -0.06 -0.10 0.01 0.15 0.02 0.08 0.05 -0.07 27 1 0.02 0.13 0.29 -0.05 -0.07 0.00 -0.04 -0.14 0.02 28 6 0.06 0.05 -0.01 -0.02 0.02 -0.05 -0.07 -0.08 0.03 29 1 -0.03 0.11 -0.08 0.02 -0.04 0.08 -0.36 -0.15 0.40 30 1 0.17 -0.06 -0.12 0.02 0.16 -0.01 0.12 0.07 -0.06 28 29 30 A A A Frequencies -- 1030.1582 1037.1942 1044.0841 Red. masses -- 1.4487 2.0834 1.7890 Frc consts -- 0.9058 1.3205 1.1490 IR Inten -- 2.2034 12.0356 3.1003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.10 -0.07 -0.02 0.10 0.01 -0.02 2 6 0.01 0.00 0.00 -0.12 -0.04 -0.10 -0.02 -0.07 -0.02 3 6 0.03 -0.07 0.02 -0.01 0.08 0.02 -0.05 0.02 0.03 4 6 0.00 -0.03 0.01 0.03 0.06 0.01 -0.04 0.03 0.01 5 1 -0.22 0.10 0.05 -0.17 0.04 0.06 0.09 0.30 -0.07 6 1 0.35 0.27 0.09 0.12 0.31 -0.06 0.06 -0.16 0.03 7 6 0.04 0.01 -0.04 0.04 -0.08 0.03 0.00 0.03 -0.05 8 1 0.35 0.09 0.19 0.18 -0.09 0.06 0.00 0.12 0.05 9 1 -0.31 -0.06 -0.09 0.19 -0.04 0.08 -0.03 -0.07 0.03 10 6 -0.06 -0.03 0.04 -0.09 0.03 -0.02 0.01 -0.01 0.05 11 1 0.05 -0.21 0.06 -0.18 0.38 -0.15 0.09 -0.06 -0.02 12 1 -0.16 0.05 -0.08 0.03 -0.10 0.09 -0.08 -0.07 -0.01 13 6 0.03 0.00 -0.08 0.09 0.05 0.05 0.00 -0.01 -0.04 14 1 -0.04 0.00 0.05 0.20 0.35 0.19 -0.10 -0.13 0.01 15 1 -0.05 0.08 -0.13 -0.09 -0.01 -0.06 -0.04 -0.01 -0.05 16 6 0.00 0.06 0.05 -0.07 -0.09 0.00 0.00 0.04 0.00 17 1 -0.01 0.14 -0.10 -0.12 0.02 -0.18 -0.03 0.04 -0.05 18 1 0.19 -0.03 0.16 0.17 -0.15 0.15 0.13 0.03 0.14 19 6 0.01 0.02 0.04 0.03 -0.02 -0.01 0.05 -0.07 -0.01 20 1 0.01 0.06 -0.12 0.08 -0.01 -0.05 0.11 -0.07 0.02 21 1 -0.14 -0.12 0.10 -0.16 -0.01 0.10 0.13 0.01 -0.05 22 6 -0.01 -0.01 -0.04 -0.04 0.00 0.01 -0.08 0.03 0.05 23 1 -0.12 -0.04 0.04 -0.06 0.12 0.04 0.11 -0.14 -0.08 24 1 0.09 -0.04 0.03 -0.01 -0.08 -0.03 -0.31 0.41 0.11 25 6 0.02 -0.01 0.04 0.01 0.01 0.02 0.06 0.04 -0.07 26 1 -0.09 0.03 0.08 0.00 0.07 0.02 -0.08 -0.12 0.01 27 1 -0.05 -0.09 -0.06 0.03 0.08 -0.03 0.20 0.38 -0.17 28 6 -0.03 0.04 -0.04 0.01 -0.01 -0.02 -0.04 -0.08 0.05 29 1 0.16 0.00 -0.09 -0.09 -0.03 0.11 -0.04 -0.07 0.08 30 1 -0.19 0.11 0.12 0.10 0.05 -0.06 -0.19 -0.04 0.15 31 32 33 A A A Frequencies -- 1081.5063 1084.3766 1095.1081 Red. masses -- 1.3046 1.2749 1.3506 Frc consts -- 0.8990 0.8833 0.9543 IR Inten -- 0.8557 0.4453 8.0679 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.06 -0.06 0.02 0.01 0.01 0.07 2 6 -0.03 -0.06 -0.01 -0.03 -0.03 0.02 -0.01 -0.03 -0.03 3 6 -0.05 0.03 -0.01 0.00 0.02 -0.02 -0.04 0.02 0.06 4 6 -0.02 0.01 -0.03 0.02 0.02 -0.01 -0.03 -0.01 -0.03 5 1 -0.22 0.12 0.07 -0.17 0.54 0.01 0.10 0.09 0.00 6 1 0.22 0.30 0.04 0.11 0.18 0.03 -0.17 0.12 -0.11 7 6 -0.05 0.05 -0.03 -0.03 0.01 0.01 0.00 0.00 -0.02 8 1 -0.10 0.05 -0.03 -0.16 -0.03 -0.08 0.58 0.01 0.26 9 1 -0.03 0.02 0.00 0.08 0.04 0.02 -0.36 0.00 -0.13 10 6 0.05 -0.04 0.03 0.02 -0.01 -0.01 -0.01 -0.02 -0.01 11 1 0.09 -0.17 0.07 -0.01 0.05 -0.02 -0.05 0.07 -0.02 12 1 0.01 -0.01 0.00 0.04 -0.04 0.03 -0.01 0.10 -0.05 13 6 -0.03 0.00 -0.01 -0.02 0.00 0.02 0.03 0.03 0.01 14 1 -0.13 -0.23 -0.10 -0.07 -0.12 -0.04 -0.05 -0.08 0.02 15 1 0.11 0.05 0.07 0.03 -0.01 0.05 0.17 0.25 0.03 16 6 0.05 0.01 0.00 0.01 0.01 -0.02 -0.02 -0.04 -0.01 17 1 0.06 -0.07 0.12 -0.04 -0.04 -0.02 0.17 0.00 0.18 18 1 0.10 0.08 0.15 0.02 0.06 0.06 -0.12 -0.04 -0.14 19 6 0.01 0.00 -0.01 -0.01 0.02 0.00 -0.04 0.02 -0.05 20 1 0.16 0.00 -0.10 -0.44 0.02 0.28 -0.07 -0.02 0.11 21 1 -0.18 0.01 0.11 0.23 0.02 -0.14 0.12 0.13 -0.10 22 6 0.01 0.01 0.01 0.01 0.00 0.00 0.04 -0.01 0.03 23 1 -0.06 0.22 0.07 0.02 -0.08 -0.01 0.13 0.00 -0.05 24 1 0.07 -0.15 -0.06 0.06 -0.15 -0.05 -0.04 -0.02 -0.04 25 6 -0.01 0.00 -0.01 -0.04 -0.04 0.02 -0.02 0.00 -0.04 26 1 0.09 0.11 -0.05 -0.07 -0.17 0.03 0.08 -0.05 -0.08 27 1 0.00 0.00 0.03 0.00 0.01 0.02 0.00 -0.02 0.07 28 6 0.03 -0.01 0.03 0.03 0.04 -0.04 0.03 -0.01 0.04 29 1 -0.32 0.02 0.18 0.20 0.03 -0.16 0.03 0.04 -0.08 30 1 0.38 -0.09 -0.26 -0.17 0.01 0.11 0.04 -0.13 -0.02 34 35 36 A A A Frequencies -- 1098.1301 1109.9770 1135.0631 Red. masses -- 1.6798 1.3209 1.2365 Frc consts -- 1.1934 0.9589 0.9386 IR Inten -- 3.8793 3.0796 2.9091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 -0.02 -0.03 0.02 -0.02 0.03 -0.02 2 6 -0.06 -0.01 0.05 0.03 0.05 -0.02 0.07 0.01 0.01 3 6 0.04 -0.03 -0.04 -0.03 0.00 0.03 0.00 0.00 0.03 4 6 0.03 0.04 0.06 -0.02 0.02 -0.01 0.00 -0.01 -0.01 5 1 0.07 -0.26 -0.02 -0.11 0.02 0.05 0.01 -0.02 -0.02 6 1 -0.04 0.36 -0.02 -0.16 -0.27 -0.03 0.00 -0.31 0.03 7 6 -0.03 0.02 0.04 0.03 -0.02 -0.03 -0.04 0.04 0.02 8 1 0.15 -0.09 0.02 0.04 0.05 0.04 0.22 -0.03 0.08 9 1 -0.22 0.15 -0.15 -0.05 -0.10 0.01 -0.04 0.07 -0.01 10 6 0.04 -0.02 -0.07 -0.01 0.02 0.03 0.01 -0.04 0.01 11 1 -0.10 0.01 0.06 0.10 -0.15 0.04 -0.15 0.48 -0.23 12 1 0.14 0.13 -0.01 -0.11 0.10 -0.08 0.12 -0.41 0.21 13 6 -0.03 0.02 0.07 0.01 -0.02 -0.04 0.00 0.03 -0.03 14 1 -0.06 -0.13 -0.07 0.07 0.13 0.05 -0.18 -0.28 -0.11 15 1 0.21 0.15 0.17 -0.07 -0.03 -0.07 0.05 0.10 -0.02 16 6 0.03 -0.04 -0.06 0.00 0.00 0.05 -0.01 0.00 -0.02 17 1 0.06 -0.14 0.15 0.09 0.06 0.07 -0.09 -0.01 -0.12 18 1 -0.17 0.12 -0.10 -0.08 -0.07 -0.13 0.17 -0.02 0.16 19 6 0.08 -0.02 0.01 0.06 -0.02 -0.01 0.01 -0.02 0.03 20 1 0.07 0.01 -0.09 -0.21 0.00 0.13 -0.07 -0.01 0.04 21 1 0.08 -0.13 -0.03 0.20 -0.05 -0.10 0.03 -0.07 0.00 22 6 -0.07 0.01 -0.03 -0.04 0.03 -0.01 -0.02 0.02 -0.02 23 1 -0.10 -0.03 0.02 -0.15 0.19 0.09 -0.09 0.02 0.04 24 1 0.02 0.00 0.03 0.17 -0.32 -0.09 0.06 -0.02 0.02 25 6 0.04 0.01 0.04 0.00 -0.03 0.03 0.00 -0.02 0.04 26 1 -0.17 -0.08 0.13 -0.14 -0.18 0.09 -0.06 -0.02 0.06 27 1 0.15 0.32 -0.17 0.17 0.36 -0.14 -0.01 -0.01 -0.03 28 6 -0.05 0.00 -0.05 0.02 0.01 -0.04 0.00 0.02 -0.03 29 1 -0.02 -0.08 0.13 -0.22 -0.01 0.17 -0.09 0.00 0.06 30 1 -0.14 0.18 0.10 0.18 0.05 -0.14 0.12 0.04 -0.10 37 38 39 A A A Frequencies -- 1142.3051 1154.2786 1166.2583 Red. masses -- 1.4188 1.5143 1.3427 Frc consts -- 1.0908 1.1888 1.0760 IR Inten -- 9.9266 0.4338 0.0365 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 -0.07 0.00 0.04 -0.03 0.04 0.01 -0.02 2 6 0.00 0.02 0.08 -0.03 -0.08 0.01 -0.01 0.03 -0.03 3 6 0.01 0.00 0.02 -0.02 0.06 0.01 -0.02 0.02 0.02 4 6 0.01 -0.02 -0.03 0.02 0.03 0.02 -0.01 0.01 -0.02 5 1 -0.28 0.46 -0.02 0.17 -0.11 -0.07 0.10 0.11 -0.06 6 1 -0.08 -0.28 0.08 0.16 0.07 0.07 -0.21 -0.07 -0.09 7 6 0.02 -0.03 0.02 0.02 -0.05 -0.03 -0.02 0.00 -0.02 8 1 0.19 -0.05 0.06 -0.07 0.03 -0.01 -0.02 0.01 -0.01 9 1 -0.15 0.02 -0.07 0.28 -0.12 0.14 -0.17 -0.03 -0.05 10 6 0.01 0.05 -0.05 -0.06 0.04 0.05 0.02 -0.02 0.00 11 1 -0.05 0.14 -0.07 0.01 0.16 -0.12 0.06 -0.27 0.15 12 1 0.03 0.08 -0.04 -0.18 0.10 -0.08 -0.01 0.15 -0.07 13 6 -0.02 -0.04 0.01 0.03 -0.03 -0.05 -0.01 0.03 0.04 14 1 0.02 0.03 0.00 -0.19 -0.25 0.05 0.08 0.11 -0.01 15 1 -0.08 -0.11 -0.01 0.01 0.12 -0.10 0.10 0.06 0.10 16 6 0.01 0.04 -0.02 0.00 0.03 -0.01 0.00 -0.05 0.00 17 1 0.04 -0.04 0.11 0.35 0.04 0.39 -0.17 -0.05 -0.19 18 1 -0.30 0.06 -0.33 -0.19 0.02 -0.22 0.13 -0.01 0.17 19 6 0.04 0.00 0.03 -0.03 -0.01 0.04 0.00 -0.01 0.02 20 1 0.09 0.04 -0.15 -0.05 -0.01 0.04 -0.09 0.01 0.04 21 1 -0.21 -0.07 0.16 0.00 -0.05 0.01 0.08 -0.03 -0.05 22 6 -0.03 0.01 0.00 0.01 -0.02 -0.04 -0.03 0.00 -0.04 23 1 -0.05 0.00 0.02 0.01 -0.23 -0.04 0.01 -0.34 -0.07 24 1 -0.07 0.10 0.04 0.01 0.13 0.08 -0.12 0.33 0.14 25 6 0.01 0.00 0.00 0.00 0.00 0.08 0.01 -0.02 0.10 26 1 0.06 0.18 -0.02 -0.06 0.00 0.10 -0.07 0.09 0.12 27 1 -0.09 -0.19 0.03 -0.04 -0.05 0.02 -0.12 -0.23 0.03 28 6 -0.01 0.02 0.02 0.02 0.00 -0.05 0.02 0.01 -0.05 29 1 -0.13 0.05 0.03 0.09 -0.06 0.02 0.00 -0.02 0.04 30 1 0.04 0.00 -0.02 0.19 0.06 -0.14 0.35 0.06 -0.25 40 41 42 A A A Frequencies -- 1171.9987 1182.2149 1187.2296 Red. masses -- 1.3372 1.4178 1.9722 Frc consts -- 1.0822 1.1675 1.6378 IR Inten -- 2.4265 0.9510 2.8391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.03 0.01 0.01 0.01 -0.05 0.03 0.11 2 6 0.02 0.05 0.01 -0.04 -0.01 -0.02 0.04 -0.08 0.04 3 6 0.02 0.01 0.01 -0.01 0.02 0.01 0.01 -0.07 -0.05 4 6 0.02 0.01 0.01 0.01 0.05 0.01 -0.05 -0.11 -0.06 5 1 -0.15 -0.02 0.04 0.03 -0.15 0.03 0.09 0.13 0.02 6 1 -0.25 -0.08 -0.08 0.02 0.06 0.00 0.18 0.27 0.04 7 6 0.03 -0.05 -0.03 -0.04 0.02 0.00 0.07 0.01 0.03 8 1 -0.13 0.02 -0.04 -0.03 -0.01 -0.02 0.11 0.03 0.06 9 1 0.16 -0.13 0.10 -0.17 0.02 -0.05 0.37 0.06 0.08 10 6 -0.07 0.03 0.04 0.04 -0.04 0.01 -0.05 0.04 -0.03 11 1 -0.01 -0.02 0.01 0.03 0.01 -0.02 -0.04 0.05 -0.02 12 1 -0.19 0.21 -0.12 0.07 -0.18 0.08 -0.01 0.14 -0.03 13 6 0.00 0.03 0.01 0.00 -0.01 -0.04 0.02 0.00 0.04 14 1 -0.24 -0.34 -0.03 0.10 0.14 0.01 -0.02 -0.02 0.04 15 1 0.29 0.43 0.08 -0.11 -0.17 -0.06 -0.05 -0.01 -0.02 16 6 0.02 -0.05 -0.01 0.00 0.01 0.03 -0.05 0.04 -0.05 17 1 -0.07 -0.07 -0.08 0.16 0.05 0.17 -0.11 0.06 -0.17 18 1 0.11 0.00 0.14 -0.04 -0.02 -0.04 -0.05 0.02 -0.05 19 6 0.05 -0.01 0.00 0.06 -0.02 0.02 0.07 0.01 -0.03 20 1 -0.04 0.01 -0.01 -0.21 0.00 0.12 0.09 0.01 -0.05 21 1 0.05 -0.05 -0.02 0.34 -0.11 -0.18 0.48 0.00 -0.28 22 6 -0.05 0.01 0.00 -0.09 -0.02 -0.05 -0.07 0.04 -0.02 23 1 -0.12 0.17 0.06 -0.21 0.10 0.05 -0.12 0.08 0.03 24 1 -0.01 -0.06 -0.04 0.01 -0.07 -0.03 -0.07 0.15 0.05 25 6 0.01 0.01 -0.04 0.03 0.04 -0.01 0.03 -0.02 0.01 26 1 0.12 0.22 -0.09 0.21 0.49 -0.10 -0.03 0.08 0.03 27 1 -0.07 -0.15 0.02 -0.14 -0.28 0.02 -0.08 -0.18 -0.03 28 6 -0.01 -0.01 0.03 0.00 -0.05 0.04 -0.02 0.04 0.03 29 1 0.05 0.02 -0.05 0.17 -0.03 -0.08 -0.26 0.07 0.07 30 1 -0.17 -0.03 0.13 -0.01 -0.05 0.04 0.16 0.00 -0.12 43 44 45 A A A Frequencies -- 1193.2169 1198.5054 1208.9616 Red. masses -- 1.6275 2.1463 1.7314 Frc consts -- 1.3652 1.8164 1.4910 IR Inten -- 1.0040 0.9368 0.0945 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.03 0.02 0.05 -0.03 0.00 0.03 -0.04 2 6 -0.01 -0.06 -0.03 -0.03 -0.01 0.01 0.01 -0.02 0.05 3 6 -0.04 0.04 0.03 0.00 0.02 0.00 -0.01 -0.05 -0.02 4 6 -0.03 0.03 0.01 0.01 -0.01 0.01 -0.02 -0.01 -0.01 5 1 0.25 -0.08 -0.10 0.18 -0.04 -0.08 0.41 0.33 -0.25 6 1 0.33 -0.23 0.14 -0.07 0.05 -0.03 0.04 -0.07 0.05 7 6 0.03 -0.04 0.00 -0.03 0.01 -0.01 -0.02 0.05 -0.01 8 1 0.22 0.00 0.10 -0.07 0.00 -0.04 -0.05 0.03 -0.02 9 1 -0.05 0.02 -0.06 -0.05 -0.02 0.00 0.16 -0.02 0.08 10 6 0.02 0.07 -0.07 0.01 -0.04 0.02 -0.02 -0.08 0.05 11 1 -0.01 -0.01 0.02 0.03 -0.08 0.04 0.04 -0.23 0.12 12 1 0.00 0.39 -0.17 0.00 -0.06 0.02 0.00 -0.09 0.07 13 6 -0.06 -0.05 0.09 0.03 0.03 -0.01 0.09 0.11 0.01 14 1 -0.05 -0.09 -0.01 0.07 0.11 0.03 0.14 0.20 0.04 15 1 -0.06 -0.17 0.10 -0.01 -0.01 -0.02 0.12 0.22 0.00 16 6 0.02 0.03 -0.04 -0.02 -0.01 -0.01 -0.07 -0.03 -0.09 17 1 -0.23 -0.09 -0.19 0.12 0.02 0.14 -0.03 0.01 -0.09 18 1 0.11 0.06 0.12 -0.06 0.01 -0.06 -0.20 0.02 -0.22 19 6 -0.02 -0.05 0.07 0.08 -0.08 0.02 0.00 -0.02 0.08 20 1 -0.15 -0.03 0.14 0.19 -0.05 -0.05 -0.15 0.01 0.08 21 1 -0.06 -0.08 0.07 -0.07 -0.01 0.10 -0.20 -0.12 0.17 22 6 0.01 0.00 -0.01 -0.03 0.17 0.07 0.00 -0.03 -0.02 23 1 -0.13 0.23 0.09 -0.19 0.47 0.18 -0.06 0.05 0.03 24 1 0.13 -0.21 -0.05 -0.09 0.25 0.10 0.15 -0.25 -0.07 25 6 -0.01 0.00 -0.02 -0.08 -0.17 -0.03 0.02 0.03 -0.01 26 1 0.05 0.01 -0.05 -0.12 -0.32 0.00 0.07 0.13 -0.04 27 1 0.01 0.01 -0.01 -0.16 -0.32 0.07 0.05 0.11 -0.03 28 6 0.01 -0.03 0.01 0.06 0.05 -0.05 -0.01 -0.02 0.02 29 1 0.18 -0.03 -0.10 0.22 0.02 -0.16 -0.06 0.00 0.03 30 1 0.05 -0.06 -0.03 -0.09 -0.09 0.02 0.00 -0.01 0.01 46 47 48 A A A Frequencies -- 1239.3272 1248.2695 1252.0998 Red. masses -- 1.1513 1.5111 1.4576 Frc consts -- 1.0418 1.3873 1.3464 IR Inten -- 0.6637 5.9826 1.3590 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 -0.02 0.00 0.01 0.02 -0.01 -0.03 2 6 -0.03 0.00 0.02 0.03 0.00 0.02 0.04 0.01 0.03 3 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 0.00 4 6 0.00 0.03 0.01 0.02 0.01 0.02 0.03 0.00 -0.01 5 1 -0.37 -0.24 0.22 -0.22 -0.19 0.13 -0.09 0.05 0.01 6 1 0.38 -0.31 0.22 0.15 -0.17 0.09 -0.23 0.07 -0.10 7 6 -0.01 0.01 -0.01 -0.08 0.03 -0.05 -0.05 0.02 -0.03 8 1 -0.03 0.00 -0.02 0.23 -0.10 0.00 0.09 -0.12 -0.07 9 1 -0.03 -0.03 0.02 0.21 -0.14 0.17 0.07 -0.14 0.13 10 6 -0.01 -0.02 0.02 0.04 -0.08 0.03 0.03 -0.06 0.01 11 1 0.02 -0.10 0.05 0.01 0.05 -0.04 -0.02 0.10 -0.05 12 1 0.00 -0.08 0.05 -0.04 0.38 -0.17 -0.03 0.32 -0.15 13 6 0.02 0.04 0.01 0.02 0.07 0.03 0.02 0.05 0.02 14 1 0.06 0.08 0.00 -0.01 -0.02 -0.03 -0.04 -0.07 -0.03 15 1 0.14 0.22 0.03 -0.15 -0.27 0.01 -0.21 -0.33 -0.02 16 6 0.01 -0.01 -0.05 -0.04 -0.01 -0.05 -0.05 -0.02 -0.02 17 1 -0.14 -0.06 -0.14 0.00 -0.01 0.01 0.17 0.12 0.08 18 1 -0.20 0.02 -0.25 0.01 0.00 0.00 0.07 0.06 0.19 19 6 -0.03 0.01 -0.02 0.02 0.00 -0.05 -0.04 0.02 0.04 20 1 0.07 -0.01 -0.01 -0.02 -0.01 0.00 0.08 -0.01 0.01 21 1 0.18 0.04 -0.14 -0.04 0.08 0.00 0.10 -0.10 -0.07 22 6 0.01 -0.02 0.00 -0.01 0.04 0.01 0.02 -0.07 -0.01 23 1 -0.04 0.12 0.04 0.09 -0.27 -0.08 -0.11 0.30 0.09 24 1 -0.07 0.11 0.02 -0.02 0.00 -0.02 -0.02 0.05 0.03 25 6 0.01 0.02 -0.01 -0.03 -0.05 0.02 0.03 0.07 -0.02 26 1 -0.08 -0.19 0.04 0.13 0.29 -0.06 -0.17 -0.34 0.07 27 1 -0.03 -0.06 0.01 0.03 0.07 0.01 -0.04 -0.09 0.02 28 6 -0.03 -0.02 0.01 0.06 0.02 -0.04 -0.07 -0.02 0.03 29 1 0.16 -0.01 -0.12 -0.09 -0.05 0.19 0.04 0.07 -0.19 30 1 0.14 0.04 -0.09 -0.24 -0.13 0.14 0.17 0.20 -0.07 49 50 51 A A A Frequencies -- 1269.6239 1271.3088 1275.9170 Red. masses -- 1.3951 1.1923 1.3512 Frc consts -- 1.3250 1.1353 1.2960 IR Inten -- 3.0377 27.8079 10.4198 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.00 0.01 0.00 0.00 -0.05 -0.01 2 6 0.01 -0.01 0.01 0.01 0.02 0.02 0.00 0.02 -0.01 3 6 0.00 0.06 0.02 0.00 -0.03 -0.01 -0.01 -0.04 -0.01 4 6 0.01 -0.04 0.00 -0.01 0.03 0.01 0.00 0.05 0.01 5 1 -0.06 0.01 0.03 -0.12 -0.08 0.06 0.08 0.10 -0.06 6 1 0.05 -0.12 0.04 -0.04 0.00 0.00 -0.11 0.09 -0.06 7 6 0.04 -0.06 0.01 -0.01 -0.06 0.00 -0.07 -0.01 -0.03 8 1 -0.28 0.23 0.09 -0.10 0.44 0.35 0.19 0.17 0.24 9 1 -0.22 0.22 -0.27 0.23 0.44 -0.31 0.39 0.17 -0.02 10 6 -0.02 -0.01 -0.01 0.01 -0.03 0.01 0.04 -0.01 0.03 11 1 0.00 -0.07 0.04 -0.02 0.01 0.01 -0.01 0.10 -0.03 12 1 0.02 -0.02 0.01 -0.02 0.05 -0.04 -0.08 0.05 -0.06 13 6 0.03 0.03 0.02 0.02 0.03 0.01 -0.04 -0.02 -0.02 14 1 0.00 -0.05 -0.04 0.01 -0.06 -0.10 0.06 0.10 -0.02 15 1 -0.09 -0.04 -0.05 -0.13 -0.06 -0.07 0.06 0.06 0.03 16 6 -0.04 -0.04 -0.05 -0.02 -0.01 -0.02 0.04 0.02 0.06 17 1 0.24 0.21 -0.01 0.08 0.03 0.05 -0.18 -0.09 -0.09 18 1 -0.04 0.22 0.21 0.01 0.03 0.05 -0.03 -0.11 -0.15 19 6 -0.07 0.02 0.04 0.05 -0.02 -0.04 -0.03 0.03 0.03 20 1 0.25 -0.06 0.03 -0.22 0.03 0.02 0.22 -0.04 0.02 21 1 0.21 -0.18 -0.16 -0.17 0.14 0.12 0.11 -0.20 -0.08 22 6 0.04 -0.02 -0.03 -0.02 0.01 0.02 0.02 -0.03 -0.02 23 1 -0.13 0.05 0.08 0.09 -0.07 -0.05 -0.12 0.13 0.08 24 1 -0.04 0.03 -0.04 0.01 -0.02 0.01 -0.06 0.08 0.00 25 6 -0.03 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.03 0.01 26 1 0.09 0.01 -0.05 -0.05 0.00 0.03 0.09 -0.13 -0.05 27 1 0.00 0.05 -0.04 0.01 -0.02 0.02 -0.06 -0.04 -0.11 28 6 0.04 0.03 -0.03 -0.03 -0.02 0.02 0.00 0.02 -0.02 29 1 -0.17 -0.07 0.28 0.14 0.03 -0.17 0.21 -0.20 0.28 30 1 -0.22 -0.16 0.10 0.16 0.06 -0.09 -0.08 -0.35 -0.08 52 53 54 A A A Frequencies -- 1279.4961 1284.1462 1285.4660 Red. masses -- 1.1898 1.2231 1.1404 Frc consts -- 1.1476 1.1883 1.1103 IR Inten -- 8.5996 27.8958 30.1483 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 2 6 -0.02 0.03 -0.01 0.03 -0.02 0.03 0.01 0.01 0.01 3 6 -0.01 -0.04 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.02 0.02 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 5 1 0.02 0.02 -0.01 -0.12 -0.05 0.05 -0.02 0.01 0.01 6 1 0.05 -0.02 0.03 -0.10 0.06 -0.04 0.01 -0.03 0.01 7 6 0.00 0.02 0.00 0.03 0.02 0.02 0.03 0.00 0.01 8 1 0.12 -0.05 0.00 0.00 -0.12 -0.12 -0.10 0.04 -0.02 9 1 0.11 -0.04 0.08 -0.11 -0.11 0.07 -0.11 0.04 -0.06 10 6 -0.02 0.02 0.00 -0.02 0.02 -0.03 -0.06 -0.02 0.00 11 1 0.16 0.01 -0.17 0.00 -0.09 0.05 0.23 -0.06 -0.23 12 1 0.17 0.06 0.11 0.04 -0.08 0.05 0.29 0.16 0.16 13 6 -0.03 -0.02 -0.03 0.03 0.00 0.03 0.02 0.04 -0.04 14 1 -0.08 0.03 0.17 0.02 -0.11 -0.15 -0.20 -0.01 0.36 15 1 0.17 -0.07 0.13 -0.17 0.04 -0.13 0.20 -0.27 0.22 16 6 0.02 -0.08 0.03 -0.03 0.01 -0.02 -0.02 0.02 -0.02 17 1 0.26 0.43 -0.30 0.04 0.00 0.07 -0.05 -0.15 0.15 18 1 -0.30 0.47 0.21 0.06 -0.02 0.04 0.13 -0.16 -0.04 19 6 0.02 0.00 -0.02 0.02 -0.01 -0.02 0.01 -0.01 0.00 20 1 0.00 -0.02 0.06 -0.14 0.01 0.05 -0.11 0.05 -0.09 21 1 -0.08 -0.04 0.04 -0.10 0.05 0.07 -0.01 0.13 0.02 22 6 -0.01 0.02 0.01 0.02 0.00 0.01 -0.02 -0.02 0.00 23 1 0.02 -0.07 -0.01 -0.16 -0.13 0.12 0.14 0.13 -0.09 24 1 -0.02 -0.02 -0.03 -0.19 -0.06 -0.20 0.12 0.03 0.14 25 6 0.00 -0.02 0.00 0.03 0.01 -0.03 0.00 0.03 0.02 26 1 0.00 0.03 0.00 -0.18 0.02 0.09 0.12 -0.15 -0.07 27 1 0.01 0.01 0.00 0.05 0.00 0.15 -0.08 -0.06 -0.19 28 6 -0.01 0.00 0.01 -0.05 0.05 0.01 -0.02 0.02 0.00 29 1 0.14 -0.04 -0.01 0.36 -0.23 0.29 0.10 -0.10 0.16 30 1 0.07 -0.08 -0.08 0.05 -0.47 -0.22 -0.02 -0.19 -0.06 55 56 57 A A A Frequencies -- 1286.7975 1290.0741 1293.9840 Red. masses -- 1.1199 1.1321 1.1344 Frc consts -- 1.0926 1.1101 1.1191 IR Inten -- 15.8851 10.2276 15.4446 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.03 0.00 2 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.02 3 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.01 4 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 0.03 0.01 5 1 -0.05 -0.02 0.02 0.06 0.04 -0.02 0.07 0.05 -0.04 6 1 0.00 0.00 0.00 0.06 -0.04 0.03 0.02 -0.02 0.00 7 6 0.01 0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 8 1 0.04 -0.09 -0.07 0.00 -0.01 -0.01 0.03 0.01 0.02 9 1 -0.03 -0.08 0.07 0.00 -0.02 0.01 0.02 0.01 0.01 10 6 0.00 0.02 -0.02 0.03 0.00 0.01 -0.06 -0.01 0.01 11 1 -0.08 -0.04 0.11 -0.15 0.08 0.12 0.36 -0.12 -0.30 12 1 -0.08 -0.10 -0.02 -0.19 -0.05 -0.12 0.39 0.19 0.23 13 6 0.01 -0.01 0.04 -0.01 -0.01 0.00 0.01 -0.01 0.04 14 1 0.09 -0.08 -0.25 0.04 0.03 -0.03 0.12 -0.10 -0.33 15 1 -0.20 0.13 -0.18 0.00 0.03 -0.01 -0.24 0.20 -0.22 16 6 -0.01 -0.01 -0.01 0.01 -0.02 0.01 0.01 0.00 0.02 17 1 0.08 0.08 -0.01 0.06 0.10 -0.07 -0.03 -0.04 0.02 18 1 -0.03 0.09 0.07 -0.07 0.11 0.05 0.02 -0.04 -0.02 19 6 0.02 0.01 -0.03 -0.01 -0.03 0.04 -0.01 0.02 0.01 20 1 -0.03 -0.03 0.12 -0.16 0.14 -0.35 0.13 -0.02 0.00 21 1 -0.10 -0.07 0.04 0.12 0.37 0.00 0.05 -0.10 -0.05 22 6 -0.04 -0.01 0.01 -0.04 -0.04 -0.02 -0.02 -0.01 -0.01 23 1 0.25 0.13 -0.17 0.24 0.26 -0.18 0.13 0.11 -0.10 24 1 0.20 0.06 0.22 0.28 0.03 0.26 0.14 0.03 0.14 25 6 -0.02 0.01 0.05 0.02 0.02 -0.03 0.00 -0.02 -0.02 26 1 0.38 -0.22 -0.20 -0.23 0.05 0.11 -0.16 0.11 0.08 27 1 -0.14 -0.05 -0.47 0.04 -0.04 0.26 0.05 0.00 0.21 28 6 -0.01 0.00 0.01 0.01 0.03 -0.02 0.02 -0.01 -0.01 29 1 0.09 -0.04 0.03 0.01 -0.09 0.19 -0.01 0.01 -0.03 30 1 0.03 -0.08 -0.05 -0.09 -0.17 -0.01 -0.02 0.03 0.03 58 59 60 A A A Frequencies -- 1295.6148 1300.4062 1311.6261 Red. masses -- 1.3060 1.4584 1.5912 Frc consts -- 1.2916 1.4531 1.6128 IR Inten -- 22.8165 8.1044 3.2343 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 -0.04 0.07 0.10 -0.06 -0.01 0.06 0.02 2 6 0.02 -0.04 0.02 0.05 -0.09 0.05 -0.04 -0.01 -0.02 3 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.04 0.05 0.02 4 6 0.00 -0.02 0.00 -0.01 -0.04 0.00 0.02 -0.09 -0.03 5 1 -0.14 -0.11 0.08 -0.31 -0.20 0.15 0.07 -0.04 -0.01 6 1 -0.19 0.15 -0.09 -0.29 0.22 -0.14 0.10 0.01 0.04 7 6 -0.03 0.00 -0.01 -0.02 -0.01 -0.01 0.01 0.00 -0.01 8 1 0.07 0.00 0.03 0.06 0.01 0.04 -0.20 0.04 -0.06 9 1 0.08 0.00 0.03 0.06 0.01 0.01 -0.14 0.00 -0.06 10 6 -0.02 0.01 0.01 0.00 0.02 0.00 0.01 -0.09 0.06 11 1 0.17 -0.06 -0.13 0.04 -0.07 0.03 0.01 0.30 -0.24 12 1 0.16 0.05 0.11 0.01 -0.09 0.04 0.00 0.31 -0.09 13 6 -0.01 -0.03 0.01 -0.01 -0.02 -0.02 -0.04 -0.02 -0.01 14 1 0.09 0.03 -0.12 0.00 0.11 0.14 0.17 0.15 -0.14 15 1 -0.06 0.14 -0.09 0.12 0.00 0.07 0.01 0.20 -0.04 16 6 0.01 0.01 0.02 -0.01 0.04 0.00 0.04 0.00 0.03 17 1 -0.04 0.07 -0.13 -0.10 0.04 -0.15 -0.06 0.01 -0.10 18 1 -0.10 0.06 -0.04 -0.08 0.01 -0.08 -0.10 0.05 -0.07 19 6 -0.02 -0.07 0.05 -0.01 0.01 -0.02 0.06 0.00 -0.05 20 1 -0.26 0.13 -0.33 -0.06 -0.11 0.39 -0.19 -0.03 0.22 21 1 0.09 0.46 0.03 -0.14 -0.28 0.02 -0.20 -0.06 0.11 22 6 0.05 -0.02 -0.02 -0.02 -0.04 -0.01 -0.03 0.00 0.03 23 1 -0.22 0.00 0.16 0.18 0.18 -0.14 -0.01 -0.10 0.02 24 1 -0.16 0.05 -0.11 0.16 0.08 0.22 -0.08 -0.10 -0.11 25 6 -0.03 0.01 0.03 0.00 -0.02 -0.01 0.04 0.09 -0.01 26 1 0.22 -0.06 -0.11 -0.13 0.15 0.06 -0.09 -0.30 0.05 27 1 -0.02 0.08 -0.20 0.08 0.07 0.18 -0.15 -0.28 0.00 28 6 0.02 -0.01 -0.01 0.02 0.02 -0.01 -0.01 0.02 -0.01 29 1 -0.13 0.04 -0.01 -0.09 0.01 0.05 -0.20 -0.03 0.20 30 1 -0.05 0.08 0.08 -0.06 -0.01 0.04 -0.12 -0.04 0.05 61 62 63 A A A Frequencies -- 1321.2459 1326.5902 1335.1028 Red. masses -- 1.5703 1.5861 1.4976 Frc consts -- 1.6151 1.6445 1.5728 IR Inten -- 16.8722 9.6766 14.5276 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 -0.02 -0.02 -0.02 0.01 0.01 0.00 2 6 0.03 -0.05 0.01 0.05 -0.04 0.02 -0.03 -0.01 -0.03 3 6 0.01 0.03 0.00 -0.01 0.05 0.02 -0.01 0.01 0.00 4 6 0.00 0.00 -0.01 0.04 0.03 0.02 0.00 0.00 0.00 5 1 -0.07 0.01 0.02 -0.04 -0.04 0.01 0.06 -0.01 -0.02 6 1 -0.14 0.11 -0.08 -0.06 -0.01 -0.03 -0.06 0.10 -0.05 7 6 0.04 0.01 0.01 -0.07 -0.03 -0.02 0.02 -0.01 0.01 8 1 -0.21 0.03 -0.08 0.16 -0.01 0.09 -0.04 0.00 -0.02 9 1 -0.18 0.00 -0.06 0.12 0.01 0.02 -0.07 0.01 -0.03 10 6 0.01 -0.07 0.04 0.00 0.06 -0.02 -0.02 0.00 -0.02 11 1 -0.06 0.25 -0.14 0.10 -0.25 0.11 -0.05 -0.12 0.11 12 1 -0.04 0.21 -0.09 0.05 -0.19 0.10 -0.01 -0.08 0.01 13 6 -0.02 0.01 -0.01 0.00 -0.02 0.01 0.06 0.12 -0.01 14 1 0.07 0.09 -0.04 0.00 0.05 0.08 -0.30 -0.45 -0.09 15 1 0.00 0.05 0.00 0.05 0.02 0.02 -0.23 -0.37 -0.05 16 6 0.01 0.02 0.02 -0.03 0.01 -0.03 0.07 -0.04 0.12 17 1 -0.11 0.02 -0.14 0.02 0.04 -0.02 -0.23 0.03 -0.32 18 1 -0.08 -0.01 -0.10 0.04 0.02 0.06 -0.32 -0.03 -0.35 19 6 -0.08 -0.03 0.05 -0.03 -0.03 0.02 0.00 -0.01 0.00 20 1 0.29 -0.03 -0.15 0.18 -0.02 -0.12 0.01 -0.01 0.01 21 1 0.19 0.01 -0.12 0.08 0.03 -0.05 -0.01 -0.01 0.01 22 6 -0.03 0.10 0.01 -0.05 0.09 0.04 -0.01 0.01 0.01 23 1 0.15 -0.22 -0.12 0.13 -0.31 -0.09 0.01 -0.03 0.00 24 1 0.24 -0.30 -0.04 0.15 -0.41 -0.17 0.01 -0.05 -0.02 25 6 0.01 -0.07 0.00 0.05 0.08 -0.02 0.01 0.02 0.00 26 1 0.09 0.14 -0.03 -0.10 -0.31 0.05 -0.03 -0.07 0.01 27 1 0.07 0.14 -0.13 -0.20 -0.40 0.01 -0.04 -0.09 0.02 28 6 -0.07 0.03 0.05 0.02 -0.03 -0.02 0.02 -0.01 -0.01 29 1 0.26 -0.01 -0.12 -0.08 -0.03 0.07 -0.07 0.00 0.03 30 1 0.17 -0.07 -0.15 -0.08 0.05 0.07 -0.04 0.01 0.03 64 65 66 A A A Frequencies -- 1344.2723 1389.0692 1892.2174 Red. masses -- 3.7288 4.7544 11.4639 Frc consts -- 3.9700 5.4049 24.1838 IR Inten -- 5.8139 10.3219 2.5981 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.16 -0.04 -0.06 0.00 0.05 -0.03 -0.06 -0.01 2 6 -0.21 0.20 -0.02 -0.05 -0.01 -0.04 0.03 -0.07 -0.01 3 6 0.07 -0.16 -0.04 0.19 0.19 0.10 0.66 0.12 0.06 4 6 -0.06 -0.14 -0.04 0.19 -0.19 -0.09 -0.66 0.14 0.05 5 1 -0.11 -0.03 0.10 0.17 0.07 -0.08 -0.05 0.04 -0.04 6 1 0.05 -0.07 0.09 0.16 -0.08 0.08 0.05 0.03 -0.03 7 6 -0.02 0.03 0.00 -0.23 -0.13 -0.08 -0.11 -0.07 -0.03 8 1 0.18 -0.02 0.05 0.14 -0.04 0.10 -0.04 -0.03 -0.09 9 1 0.28 0.01 0.09 0.13 -0.03 0.01 -0.02 -0.03 0.03 10 6 -0.01 0.03 -0.02 0.01 0.06 -0.01 -0.01 0.00 0.00 11 1 0.02 -0.05 0.02 0.18 -0.37 0.11 0.00 -0.04 -0.01 12 1 0.03 -0.05 0.04 0.07 -0.18 0.11 0.00 -0.01 0.01 13 6 0.01 -0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 14 1 -0.06 -0.14 -0.06 -0.04 -0.06 0.00 0.00 0.00 0.00 15 1 -0.05 -0.03 -0.03 -0.02 -0.03 -0.01 0.00 0.00 0.00 16 6 0.04 -0.04 0.01 0.02 -0.01 0.02 0.00 0.01 0.00 17 1 0.17 -0.18 0.42 -0.02 0.00 -0.04 -0.01 0.01 -0.02 18 1 0.15 -0.09 0.07 -0.06 0.01 -0.05 -0.01 0.00 -0.01 19 6 -0.10 -0.06 0.06 0.03 0.01 -0.02 0.00 0.01 0.00 20 1 0.08 -0.09 0.13 -0.05 0.01 0.03 0.02 0.01 -0.02 21 1 0.16 -0.04 -0.12 -0.04 0.00 0.03 0.00 0.00 0.00 22 6 -0.03 0.05 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 23 1 0.11 -0.16 -0.09 -0.02 0.04 0.01 0.00 0.00 0.00 24 1 0.19 -0.29 -0.05 -0.03 0.08 0.03 0.00 0.00 0.00 25 6 0.02 0.01 -0.01 0.00 -0.07 0.01 0.01 0.01 -0.01 26 1 -0.02 -0.02 0.01 0.09 0.16 -0.04 0.00 -0.01 0.00 27 1 -0.01 -0.04 -0.03 0.15 0.35 -0.19 0.01 -0.04 0.02 28 6 -0.02 0.03 0.02 -0.21 0.14 0.10 0.11 -0.08 -0.03 29 1 -0.15 0.02 0.09 0.16 0.05 -0.06 0.02 -0.02 0.02 30 1 -0.01 -0.05 -0.02 0.09 -0.05 -0.13 0.05 -0.06 -0.11 67 68 69 A A A Frequencies -- 2660.4400 2665.8694 2666.6516 Red. masses -- 1.0791 1.0786 1.0790 Frc consts -- 4.4999 4.5163 4.5208 IR Inten -- 3.8247 1.8204 17.4923 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 0.01 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 -0.02 -0.01 -0.03 -0.02 -0.01 -0.04 -0.01 0.00 -0.03 6 1 0.04 -0.02 -0.10 0.00 0.00 -0.01 -0.02 0.01 0.04 7 6 0.00 0.00 0.01 0.02 0.00 -0.05 -0.01 0.00 0.03 8 1 0.02 0.03 -0.04 -0.13 -0.27 0.29 0.10 0.20 -0.22 9 1 0.01 -0.04 -0.05 -0.10 0.28 0.32 0.07 -0.21 -0.24 10 6 0.00 -0.01 -0.01 0.00 0.02 0.04 0.00 -0.01 -0.02 11 1 0.06 0.04 0.05 -0.22 -0.15 -0.19 0.15 0.10 0.13 12 1 -0.08 0.03 0.11 0.22 -0.09 -0.30 -0.14 0.06 0.19 13 6 -0.03 0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 14 1 0.23 -0.17 0.14 -0.06 0.04 -0.04 -0.06 0.04 -0.03 15 1 0.21 -0.10 -0.31 -0.07 0.03 0.10 -0.04 0.02 0.05 16 6 0.05 0.00 -0.04 0.00 0.00 0.00 -0.02 0.00 0.01 17 1 -0.30 0.34 0.23 -0.01 0.01 0.01 0.11 -0.12 -0.08 18 1 -0.33 -0.35 0.29 -0.03 -0.03 0.03 0.11 0.11 -0.09 19 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 20 1 0.03 0.15 0.04 0.03 0.17 0.05 0.02 0.13 0.03 21 1 0.13 -0.04 0.22 0.13 -0.04 0.21 0.09 -0.03 0.15 22 6 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.01 0.03 23 1 -0.07 0.00 -0.10 -0.16 0.00 -0.22 -0.20 0.00 -0.28 24 1 0.05 0.04 -0.06 0.13 0.11 -0.14 0.16 0.14 -0.18 25 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.03 0.01 -0.02 26 1 0.02 0.00 0.04 0.11 0.00 0.22 0.18 -0.01 0.35 27 1 0.02 -0.01 -0.01 0.16 -0.09 -0.04 0.27 -0.15 -0.07 28 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.02 29 1 0.00 -0.01 0.00 -0.03 -0.11 -0.05 -0.05 -0.17 -0.07 30 1 -0.01 0.00 -0.01 -0.09 0.05 -0.12 -0.14 0.07 -0.19 70 71 72 A A A Frequencies -- 2669.9717 2677.9057 2679.4399 Red. masses -- 1.0808 1.0861 1.0864 Frc consts -- 4.5397 4.5891 4.5953 IR Inten -- 15.2852 10.9978 9.8897 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 -0.01 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 0.04 0.02 0.10 -0.03 -0.01 -0.06 -0.03 -0.01 -0.08 6 1 0.01 0.00 -0.03 0.02 -0.01 -0.04 -0.04 0.02 0.09 7 6 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.03 8 1 -0.03 -0.06 0.06 0.06 0.11 -0.12 -0.08 -0.16 0.18 9 1 -0.02 0.06 0.07 0.04 -0.11 -0.12 -0.05 0.15 0.16 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 11 1 -0.01 -0.01 -0.01 -0.06 -0.04 -0.05 0.12 0.09 0.11 12 1 0.00 0.00 0.00 0.07 -0.03 -0.09 -0.13 0.06 0.18 13 6 -0.02 0.01 0.00 0.03 -0.02 -0.01 -0.04 0.02 0.01 14 1 0.11 -0.08 0.07 -0.22 0.16 -0.13 0.25 -0.18 0.14 15 1 0.09 -0.04 -0.14 -0.17 0.08 0.26 0.19 -0.09 -0.29 16 6 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.03 0.00 0.02 17 1 -0.07 0.08 0.06 -0.07 0.09 0.06 0.16 -0.19 -0.13 18 1 -0.04 -0.04 0.03 -0.13 -0.13 0.11 0.20 0.20 -0.17 19 6 0.03 0.02 0.04 -0.01 -0.01 -0.02 -0.02 -0.02 -0.02 20 1 -0.07 -0.37 -0.10 0.04 0.23 0.06 0.05 0.27 0.08 21 1 -0.26 0.07 -0.42 0.13 -0.04 0.22 0.15 -0.04 0.23 22 6 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 0.01 -0.02 23 1 0.11 0.00 0.15 0.22 0.00 0.29 0.11 0.00 0.15 24 1 -0.09 -0.08 0.11 -0.22 -0.19 0.25 -0.12 -0.11 0.14 25 6 -0.03 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.01 26 1 0.14 0.00 0.29 -0.03 0.00 -0.06 -0.04 0.00 -0.09 27 1 0.25 -0.14 -0.07 -0.04 0.02 0.01 -0.08 0.04 0.02 28 6 0.02 0.01 0.03 0.02 0.01 0.03 0.01 0.01 0.02 29 1 -0.08 -0.27 -0.12 -0.08 -0.29 -0.13 -0.05 -0.19 -0.08 30 1 -0.21 0.11 -0.29 -0.20 0.11 -0.28 -0.12 0.07 -0.17 73 74 75 A A A Frequencies -- 2685.6087 2686.0251 2718.0181 Red. masses -- 1.0892 1.0894 1.0679 Frc consts -- 4.6287 4.6310 4.6483 IR Inten -- 42.3935 87.8690 19.9927 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 0.01 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -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 0.03 0.01 0.06 -0.01 0.00 -0.02 -0.19 -0.08 -0.48 6 1 0.02 -0.01 -0.05 0.02 -0.01 -0.05 -0.30 0.12 0.76 7 6 0.01 0.00 -0.02 0.01 0.00 -0.03 0.00 0.00 0.00 8 1 -0.06 -0.11 0.12 -0.10 -0.21 0.23 0.00 0.00 0.00 9 1 -0.03 0.09 0.10 -0.06 0.17 0.19 0.00 0.00 0.01 10 6 0.00 -0.01 -0.03 0.00 -0.02 -0.05 0.00 0.00 0.00 11 1 0.18 0.13 0.16 0.31 0.21 0.28 0.01 0.01 0.01 12 1 -0.14 0.05 0.18 -0.23 0.09 0.30 0.00 0.00 -0.01 13 6 0.02 -0.01 0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 14 1 -0.15 0.11 -0.08 -0.24 0.17 -0.13 -0.03 0.02 -0.02 15 1 -0.08 0.03 0.12 -0.12 0.05 0.18 0.00 0.00 0.00 16 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 17 1 -0.05 0.06 0.04 -0.05 0.06 0.04 -0.06 0.07 0.05 18 1 -0.07 -0.07 0.06 -0.09 -0.09 0.08 -0.06 -0.06 0.05 19 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 20 1 -0.03 -0.16 -0.05 0.01 0.04 0.01 -0.03 -0.13 -0.04 21 1 -0.07 0.02 -0.11 0.02 -0.01 0.03 -0.01 0.01 -0.02 22 6 0.00 -0.01 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 23 1 -0.15 0.00 -0.19 0.08 0.00 0.11 0.00 0.00 0.00 24 1 0.20 0.17 -0.22 -0.11 -0.09 0.12 0.01 0.01 -0.02 25 6 0.04 -0.02 0.02 -0.03 0.01 -0.01 0.00 0.00 0.00 26 1 -0.14 0.00 -0.31 0.09 0.00 0.19 0.00 0.00 0.00 27 1 -0.37 0.20 0.09 0.24 -0.13 -0.06 -0.01 0.00 0.00 28 6 0.02 0.01 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 29 1 -0.08 -0.29 -0.13 0.06 0.19 0.08 0.00 0.00 0.00 30 1 -0.17 0.10 -0.24 0.11 -0.06 0.16 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 2726.8070 2737.8763 2741.1930 Red. masses -- 1.0677 1.0488 1.0443 Frc consts -- 4.6774 4.6319 4.6235 IR Inten -- 62.4285 54.3118 38.5943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 -0.01 -0.04 0.00 0.01 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 0.30 0.13 0.74 0.03 0.01 0.07 0.00 0.00 0.00 6 1 -0.20 0.08 0.49 0.00 0.00 0.01 -0.01 0.00 0.02 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.01 0.01 -0.02 -0.02 -0.04 0.05 0.01 0.02 -0.02 9 1 -0.01 0.02 0.02 0.02 -0.04 -0.05 0.00 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 11 1 0.02 0.01 0.02 -0.03 -0.02 -0.03 0.19 0.14 0.19 12 1 0.01 0.00 -0.01 -0.02 0.01 0.03 0.11 -0.06 -0.18 13 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.04 14 1 -0.01 0.01 -0.01 0.07 -0.05 0.04 0.36 -0.26 0.18 15 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.25 0.12 0.33 16 6 0.00 0.00 -0.01 0.00 0.05 0.00 0.00 0.00 -0.01 17 1 -0.03 0.03 0.02 0.40 -0.41 -0.32 0.00 0.01 0.00 18 1 -0.04 -0.04 0.04 -0.35 -0.31 0.30 -0.03 -0.02 0.02 19 6 0.00 -0.01 -0.01 0.00 0.03 -0.01 0.00 -0.01 0.00 20 1 0.04 0.18 0.06 -0.08 -0.35 -0.12 0.02 0.09 0.03 21 1 -0.01 -0.01 0.00 0.14 -0.02 0.23 -0.03 0.00 -0.04 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 23 1 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.14 -0.01 0.22 24 1 -0.03 -0.03 0.04 -0.03 -0.03 0.04 0.17 0.16 -0.22 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 26 1 0.00 0.00 0.01 -0.02 0.00 -0.03 -0.16 0.02 -0.28 27 1 -0.01 0.01 0.00 0.03 -0.02 -0.01 0.32 -0.17 -0.06 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.03 0.02 -0.01 -0.03 -0.01 -0.02 -0.05 -0.02 30 1 -0.01 0.00 -0.01 0.01 -0.01 0.02 0.01 0.00 0.01 79 80 81 A A A Frequencies -- 2741.7126 2742.9212 2743.8403 Red. masses -- 1.0455 1.0462 1.0482 Frc consts -- 4.6304 4.6377 4.6496 IR Inten -- 24.4117 3.6883 34.7158 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 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 -0.02 0.03 0.01 0.07 6 1 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.02 7 6 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.03 0.00 8 1 -0.05 -0.09 0.12 -0.17 -0.30 0.38 -0.13 -0.22 0.28 9 1 0.04 -0.10 -0.13 0.13 -0.31 -0.40 0.10 -0.23 -0.30 10 6 -0.02 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 11 1 0.14 0.11 0.14 -0.11 -0.08 -0.11 -0.07 -0.05 -0.07 12 1 0.09 -0.05 -0.14 -0.06 0.03 0.10 -0.03 0.02 0.06 13 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.32 -0.23 0.16 0.00 0.00 0.00 -0.03 0.02 -0.01 15 1 -0.23 0.11 0.30 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 17 1 -0.05 0.05 0.04 0.05 -0.05 -0.04 -0.14 0.14 0.11 18 1 0.03 0.02 -0.02 -0.06 -0.05 0.05 0.14 0.12 -0.12 19 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 20 1 -0.01 -0.06 -0.02 0.05 0.22 0.08 -0.06 -0.25 -0.09 21 1 0.01 0.00 0.02 -0.09 0.01 -0.15 0.12 -0.02 0.19 22 6 0.03 0.01 0.00 -0.02 -0.01 0.00 0.02 0.01 0.01 23 1 -0.17 0.01 -0.26 0.15 -0.01 0.23 -0.15 0.01 -0.22 24 1 -0.19 -0.18 0.25 0.15 0.14 -0.20 -0.13 -0.12 0.17 25 6 0.01 -0.01 -0.03 0.00 -0.01 -0.01 -0.01 0.01 0.03 26 1 0.17 -0.02 0.30 0.06 0.00 0.11 -0.20 0.02 -0.35 27 1 -0.35 0.18 0.06 -0.10 0.05 0.02 0.33 -0.17 -0.06 28 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 29 1 0.01 0.04 0.02 0.08 0.24 0.12 -0.04 -0.11 -0.05 30 1 0.00 0.00 0.00 -0.13 0.05 -0.18 0.03 -0.01 0.05 82 83 84 A A A Frequencies -- 2745.7172 2746.3310 2746.8936 Red. masses -- 1.0495 1.0539 1.0551 Frc consts -- 4.6615 4.6835 4.6905 IR Inten -- 15.3666 28.0972 35.7347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.01 0.07 0.00 0.00 -0.01 -0.04 -0.02 -0.11 6 1 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.03 7 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 8 1 0.03 0.05 -0.06 0.06 0.10 -0.12 0.02 0.03 -0.04 9 1 -0.02 0.04 0.05 -0.06 0.14 0.18 -0.01 0.02 0.02 10 6 -0.02 0.00 0.00 0.05 0.01 -0.01 -0.01 0.00 0.00 11 1 0.13 0.10 0.14 -0.30 -0.23 -0.31 0.10 0.08 0.11 12 1 0.12 -0.06 -0.18 -0.30 0.15 0.45 0.10 -0.05 -0.15 13 6 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 0.00 0.01 14 1 -0.06 0.04 -0.03 0.20 -0.14 0.09 -0.05 0.04 -0.02 15 1 0.05 -0.02 -0.07 -0.20 0.10 0.27 0.07 -0.03 -0.09 16 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 17 1 -0.09 0.09 0.07 -0.04 0.05 0.04 0.12 -0.12 -0.09 18 1 0.11 0.10 -0.10 0.01 0.01 -0.01 -0.11 -0.10 0.10 19 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 20 1 -0.09 -0.37 -0.13 -0.01 -0.03 -0.01 0.07 0.27 0.10 21 1 0.21 -0.03 0.33 0.01 0.00 0.02 -0.18 0.03 -0.29 22 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.01 23 1 0.09 -0.01 0.14 -0.04 0.00 -0.06 -0.22 0.01 -0.33 24 1 0.06 0.06 -0.08 -0.03 -0.03 0.04 -0.15 -0.15 0.21 25 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.02 26 1 0.01 0.00 0.02 -0.04 0.00 -0.07 -0.14 0.01 -0.26 27 1 -0.04 0.02 0.01 0.04 -0.02 -0.01 0.17 -0.09 -0.03 28 6 0.01 -0.04 0.01 0.00 -0.02 0.01 0.01 -0.03 0.01 29 1 0.15 0.43 0.22 0.08 0.23 0.12 0.10 0.30 0.15 30 1 -0.25 0.11 -0.35 -0.14 0.06 -0.20 -0.20 0.09 -0.29 ------------------- - 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 -- 1029.684382555.932633021.65981 X 1.00000 0.00007 0.00000 Y -0.00007 0.99998 0.00579 Z 0.00000 -0.00579 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) 0.08412 0.03389 0.02866 Rotational constants (GHZ): 1.75271 0.70610 0.59727 Zero-point vibrational energy 671783.3 (Joules/Mol) 160.56006 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.53 123.27 159.84 264.77 320.70 (Kelvin) 345.25 381.07 534.43 569.02 606.82 657.45 680.20 702.59 794.75 897.40 1002.35 1126.11 1146.16 1200.06 1222.75 1270.51 1329.04 1332.77 1344.79 1355.60 1362.47 1385.83 1482.17 1492.29 1502.20 1556.04 1560.17 1575.61 1579.96 1597.01 1633.10 1643.52 1660.75 1677.98 1686.24 1700.94 1708.16 1716.77 1724.38 1739.42 1783.11 1795.98 1801.49 1826.70 1829.13 1835.76 1840.91 1847.60 1849.50 1851.41 1856.13 1861.75 1864.10 1870.99 1887.14 1900.98 1908.67 1920.91 1934.11 1998.56 2722.48 3827.77 3835.59 3836.71 3841.49 3852.90 3855.11 3863.99 3864.59 3910.62 3923.26 3939.19 3943.96 3944.71 3946.45 3947.77 3950.47 3951.35 3952.16 Zero-point correction= 0.255869 (Hartree/Particle) Thermal correction to Energy= 0.266502 Thermal correction to Enthalpy= 0.267447 Thermal correction to Gibbs Free Energy= 0.219502 Sum of electronic and zero-point Energies= 0.264239 Sum of electronic and thermal Energies= 0.274873 Sum of electronic and thermal Enthalpies= 0.275817 Sum of electronic and thermal Free Energies= 0.227872 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 167.233 43.792 100.908 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.454 Vibrational 165.455 37.830 29.295 Vibration 1 0.595 1.979 5.002 Vibration 2 0.601 1.959 3.756 Vibration 3 0.607 1.940 3.250 Vibration 4 0.631 1.862 2.287 Vibration 5 0.649 1.806 1.935 Vibration 6 0.657 1.779 1.803 Vibration 7 0.671 1.737 1.630 Vibration 8 0.743 1.531 1.074 Vibration 9 0.762 1.480 0.979 Vibration 10 0.784 1.423 0.886 Vibration 11 0.815 1.346 0.775 Vibration 12 0.830 1.310 0.730 Vibration 13 0.844 1.276 0.688 Vibration 14 0.908 1.134 0.539 Q Log10(Q) Ln(Q) Total Bot 0.108703-100 -100.963760 -232.477648 Total V=0 0.533880D+17 16.727444 38.516362 Vib (Bot) 0.132694-114 -114.877150 -264.514412 Vib (Bot) 1 0.454067D+01 0.657120 1.513074 Vib (Bot) 2 0.240160D+01 0.380501 0.876135 Vib (Bot) 3 0.184316D+01 0.265563 0.611481 Vib (Bot) 4 0.108990D+01 0.037385 0.086083 Vib (Bot) 5 0.886341D+00 -0.052399 -0.120654 Vib (Bot) 6 0.817163D+00 -0.087691 -0.201917 Vib (Bot) 7 0.731576D+00 -0.135741 -0.312554 Vib (Bot) 8 0.489645D+00 -0.310119 -0.714075 Vib (Bot) 9 0.452152D+00 -0.344716 -0.793737 Vib (Bot) 10 0.415763D+00 -0.381155 -0.877641 Vib (Bot) 11 0.373161D+00 -0.428103 -0.985744 Vib (Bot) 12 0.355951D+00 -0.448610 -1.032964 Vib (Bot) 13 0.340035D+00 -0.468476 -1.078707 Vib (Bot) 14 0.283451D+00 -0.547522 -1.260715 Vib (V=0) 0.651709D+03 2.814054 6.479598 Vib (V=0) 1 0.506811D+01 0.704846 1.622968 Vib (V=0) 2 0.295310D+01 0.470278 1.082854 Vib (V=0) 3 0.240977D+01 0.381976 0.879533 Vib (V=0) 4 0.169911D+01 0.230223 0.530107 Vib (V=0) 5 0.151764D+01 0.181170 0.417159 Vib (V=0) 6 0.145800D+01 0.163756 0.377063 Vib (V=0) 7 0.138612D+01 0.141800 0.326506 Vib (V=0) 8 0.119982D+01 0.079117 0.182174 Vib (V=0) 9 0.117412D+01 0.069713 0.160521 Vib (V=0) 10 0.115028D+01 0.060802 0.140002 Vib (V=0) 11 0.112390D+01 0.050727 0.116803 Vib (V=0) 12 0.111376D+01 0.046791 0.107741 Vib (V=0) 13 0.110467D+01 0.043232 0.099545 Vib (V=0) 14 0.107476D+01 0.031310 0.072094 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.100948D+07 6.004096 13.824942 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016938 0.000004071 -0.000008895 2 6 0.000002266 0.000020196 0.000011589 3 6 0.000003813 -0.000035962 -0.000008902 4 6 0.000008022 0.000011047 0.000010633 5 1 0.000002497 -0.000002633 0.000006231 6 1 -0.000001015 0.000001754 0.000002758 7 6 -0.000008021 0.000013956 -0.000004356 8 1 -0.000001580 0.000000119 0.000003372 9 1 -0.000000949 -0.000000040 -0.000001045 10 6 0.000005785 0.000003791 -0.000013139 11 1 0.000002972 -0.000000933 0.000002473 12 1 -0.000000025 -0.000000087 0.000000447 13 6 -0.000018040 0.000009867 0.000027240 14 1 0.000005875 -0.000007397 -0.000004005 15 1 0.000002902 -0.000001863 -0.000010616 16 6 0.000016920 -0.000022591 -0.000015042 17 1 -0.000010498 0.000010673 0.000007413 18 1 -0.000002597 -0.000000783 0.000000376 19 6 0.000002546 0.000004445 -0.000003831 20 1 0.000000954 0.000001278 0.000000406 21 1 -0.000001497 -0.000000647 -0.000000352 22 6 0.000002907 0.000003823 -0.000003814 23 1 0.000000317 0.000000911 0.000001827 24 1 0.000000437 0.000000370 0.000001923 25 6 0.000008632 -0.000000419 -0.000004216 26 1 -0.000001817 -0.000001364 -0.000001235 27 1 -0.000003428 0.000000210 -0.000000551 28 6 -0.000001333 -0.000006512 0.000006368 29 1 -0.000000669 -0.000005915 -0.000002761 30 1 0.000001565 0.000000635 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035962 RMS 0.000008333 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016682 RMS 0.000003113 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 --- 0.00033 0.00230 0.00242 0.00344 0.00431 Eigenvalues --- 0.00644 0.00795 0.01445 0.01575 0.02093 Eigenvalues --- 0.02165 0.02343 0.02509 0.02831 0.03008 Eigenvalues --- 0.03044 0.03069 0.03109 0.03128 0.03143 Eigenvalues --- 0.03404 0.03421 0.03454 0.03915 0.04194 Eigenvalues --- 0.04345 0.04426 0.04819 0.05100 0.05288 Eigenvalues --- 0.05804 0.06142 0.06415 0.06554 0.06647 Eigenvalues --- 0.06855 0.07002 0.07034 0.07184 0.07250 Eigenvalues --- 0.07535 0.08169 0.09016 0.09279 0.09467 Eigenvalues --- 0.09531 0.10150 0.11867 0.13372 0.14322 Eigenvalues --- 0.15332 0.15943 0.17087 0.20583 0.23874 Eigenvalues --- 0.24419 0.24482 0.24753 0.25202 0.25383 Eigenvalues --- 0.25395 0.25409 0.25441 0.25453 0.25466 Eigenvalues --- 0.25540 0.25909 0.26154 0.26420 0.26679 Eigenvalues --- 0.27334 0.27478 0.29410 0.31428 0.31521 Eigenvalues --- 0.33620 0.34957 0.35132 0.35219 0.38235 Eigenvalues --- 0.39339 0.44649 0.45406 0.61459 Angle between quadratic step and forces= 80.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019200 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98543 0.00000 0.00000 0.00004 0.00004 2.98548 R2 2.90634 -0.00001 0.00000 0.00000 0.00000 2.90633 R3 2.08318 -0.00001 0.00000 -0.00003 -0.00003 2.08315 R4 2.87933 -0.00001 0.00000 -0.00002 -0.00002 2.87931 R5 2.90705 -0.00002 0.00000 -0.00009 -0.00009 2.90696 R6 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 R7 2.88322 0.00000 0.00000 0.00001 0.00001 2.88322 R8 2.53829 -0.00001 0.00000 -0.00001 -0.00001 2.53829 R9 2.78188 0.00000 0.00000 0.00002 0.00002 2.78189 R10 2.78113 -0.00001 0.00000 -0.00001 -0.00001 2.78112 R11 2.09410 0.00000 0.00000 -0.00002 -0.00002 2.09408 R12 2.09510 0.00000 0.00000 -0.00001 -0.00001 2.09510 R13 2.92101 0.00000 0.00000 0.00002 0.00002 2.92103 R14 2.08677 0.00000 0.00000 0.00000 0.00000 2.08678 R15 2.09077 0.00000 0.00000 -0.00001 -0.00001 2.09076 R16 2.90879 0.00001 0.00000 0.00006 0.00006 2.90884 R17 2.08816 0.00001 0.00000 0.00002 0.00002 2.08818 R18 2.09348 -0.00001 0.00000 -0.00006 -0.00006 2.09342 R19 2.91695 0.00000 0.00000 0.00004 0.00004 2.91699 R20 2.08998 -0.00002 0.00000 -0.00007 -0.00007 2.08991 R21 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 R22 2.08610 0.00000 0.00000 0.00000 0.00000 2.08609 R23 2.09356 0.00000 0.00000 0.00000 0.00000 2.09355 R24 2.91403 0.00000 0.00000 -0.00001 -0.00001 2.91403 R25 2.09170 0.00000 0.00000 -0.00001 -0.00001 2.09169 R26 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 R27 2.91022 -0.00001 0.00000 -0.00001 -0.00001 2.91021 R28 2.09235 0.00000 0.00000 -0.00001 -0.00001 2.09235 R29 2.08775 0.00000 0.00000 0.00002 0.00002 2.08777 R30 2.92271 -0.00001 0.00000 -0.00003 -0.00003 2.92268 R31 2.09119 -0.00001 0.00000 -0.00002 -0.00002 2.09118 R32 2.09628 0.00000 0.00000 0.00001 0.00001 2.09629 A1 1.49458 0.00000 0.00000 -0.00002 -0.00002 1.49457 A2 1.95682 0.00000 0.00000 0.00000 0.00000 1.95682 A3 2.11827 0.00000 0.00000 -0.00003 -0.00003 2.11823 A4 2.00036 0.00000 0.00000 0.00008 0.00008 2.00043 A5 1.91835 0.00000 0.00000 -0.00003 -0.00003 1.91833 A6 1.93713 0.00000 0.00000 0.00000 0.00000 1.93713 A7 1.49302 0.00000 0.00000 0.00000 0.00000 1.49301 A8 1.94511 0.00000 0.00000 -0.00003 -0.00003 1.94507 A9 1.98263 0.00000 0.00000 -0.00001 -0.00001 1.98262 A10 1.96008 0.00000 0.00000 0.00004 0.00004 1.96012 A11 1.92754 0.00000 0.00000 -0.00002 -0.00002 1.92752 A12 1.64842 0.00001 0.00000 0.00004 0.00004 1.64846 A13 2.15358 0.00001 0.00000 0.00009 0.00009 2.15367 A14 2.46548 -0.00001 0.00000 -0.00015 -0.00015 2.46533 A15 1.64714 0.00000 0.00000 -0.00002 -0.00002 1.64712 A16 2.14005 0.00000 0.00000 -0.00004 -0.00004 2.14001 A17 2.47711 0.00000 0.00000 0.00007 0.00007 2.47718 A18 1.94152 0.00000 0.00000 0.00003 0.00003 1.94155 A19 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A20 1.89064 -0.00001 0.00000 -0.00007 -0.00007 1.89057 A21 1.85018 0.00000 0.00000 -0.00001 -0.00001 1.85017 A22 1.92527 0.00000 0.00000 0.00003 0.00003 1.92530 A23 1.92777 0.00000 0.00000 0.00002 0.00002 1.92779 A24 1.91563 0.00000 0.00000 0.00004 0.00004 1.91567 A25 1.91046 0.00000 0.00000 0.00001 0.00001 1.91047 A26 1.94980 0.00000 0.00000 -0.00004 -0.00004 1.94977 A27 1.85787 0.00000 0.00000 0.00001 0.00001 1.85787 A28 1.91805 0.00000 0.00000 -0.00002 -0.00002 1.91802 A29 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A30 1.91379 0.00000 0.00000 -0.00001 -0.00001 1.91378 A31 1.90107 0.00000 0.00000 0.00002 0.00002 1.90109 A32 1.97662 0.00000 0.00000 -0.00007 -0.00007 1.97654 A33 1.85534 0.00000 0.00000 0.00012 0.00012 1.85546 A34 1.90943 0.00000 0.00000 -0.00007 -0.00007 1.90936 A35 1.90363 0.00000 0.00000 0.00002 0.00002 1.90365 A36 1.95318 -0.00001 0.00000 -0.00007 -0.00007 1.95311 A37 1.91067 0.00000 0.00000 0.00003 0.00003 1.91070 A38 1.93098 0.00000 0.00000 0.00000 0.00000 1.93098 A39 1.91320 0.00000 0.00000 0.00000 0.00000 1.91320 A40 1.90623 0.00000 0.00000 0.00002 0.00002 1.90625 A41 1.84653 0.00000 0.00000 0.00003 0.00003 1.84655 A42 1.93598 0.00000 0.00000 0.00000 0.00000 1.93598 A43 1.92607 0.00000 0.00000 0.00002 0.00002 1.92609 A44 1.90205 0.00000 0.00000 -0.00001 -0.00001 1.90204 A45 1.85600 0.00000 0.00000 -0.00001 -0.00001 1.85599 A46 1.92621 0.00000 0.00000 0.00001 0.00001 1.92622 A47 1.91736 0.00000 0.00000 -0.00001 -0.00001 1.91735 A48 1.90890 0.00000 0.00000 0.00002 0.00002 1.90892 A49 1.91061 0.00000 0.00000 -0.00001 -0.00001 1.91059 A50 1.96793 0.00000 0.00000 0.00000 0.00000 1.96793 A51 1.85424 0.00000 0.00000 0.00001 0.00001 1.85425 A52 1.90993 0.00000 0.00000 0.00000 0.00000 1.90993 A53 1.90877 0.00000 0.00000 -0.00002 -0.00002 1.90875 A54 1.90692 0.00000 0.00000 -0.00001 -0.00001 1.90691 A55 1.91406 0.00000 0.00000 -0.00002 -0.00002 1.91404 A56 1.96962 0.00000 0.00000 0.00002 0.00002 1.96964 A57 1.85787 0.00000 0.00000 0.00000 0.00000 1.85787 A58 1.90076 0.00000 0.00000 0.00002 0.00002 1.90078 A59 1.91120 0.00000 0.00000 -0.00001 -0.00001 1.91120 A60 1.88383 0.00000 0.00000 0.00003 0.00003 1.88386 A61 1.95315 0.00000 0.00000 -0.00001 -0.00001 1.95314 A62 1.92501 0.00000 0.00000 -0.00002 -0.00002 1.92498 A63 1.92480 0.00000 0.00000 0.00001 0.00001 1.92481 A64 1.92215 0.00000 0.00000 0.00001 0.00001 1.92216 A65 1.85530 0.00000 0.00000 -0.00002 -0.00002 1.85528 A66 3.45309 0.00000 0.00000 0.00004 0.00004 3.45313 A67 2.13430 0.00000 0.00000 0.00004 0.00004 2.13434 D1 0.00414 0.00000 0.00000 -0.00002 -0.00002 0.00412 D2 -1.97900 0.00000 0.00000 0.00000 0.00000 -1.97900 D3 2.00819 0.00000 0.00000 0.00006 0.00006 2.00825 D4 0.02505 0.00000 0.00000 0.00008 0.00008 0.02512 D5 -1.92798 0.00000 0.00000 0.00003 0.00003 -1.92796 D6 2.37206 0.00000 0.00000 0.00004 0.00004 2.37210 D7 -0.00474 0.00000 0.00000 0.00002 0.00002 -0.00472 D8 -2.98061 0.00000 0.00000 -0.00005 -0.00005 -2.98066 D9 -1.96571 0.00000 0.00000 0.00001 0.00001 -1.96570 D10 1.34160 0.00000 0.00000 -0.00006 -0.00006 1.34155 D11 2.12181 0.00000 0.00000 -0.00002 -0.00002 2.12178 D12 -0.85406 0.00000 0.00000 -0.00010 -0.00010 -0.85416 D13 0.21359 0.00000 0.00000 0.00037 0.00037 0.21396 D14 -2.40207 0.00000 0.00000 0.00046 0.00046 -2.40161 D15 2.08256 0.00000 0.00000 0.00041 0.00041 2.08297 D16 2.47785 0.00000 0.00000 0.00044 0.00044 2.47828 D17 -0.13781 0.00000 0.00000 0.00052 0.00052 -0.13729 D18 -1.93637 0.00000 0.00000 0.00047 0.00047 -1.93589 D19 -1.71446 0.00000 0.00000 0.00040 0.00040 -1.71406 D20 1.95307 0.00000 0.00000 0.00049 0.00049 1.95356 D21 0.15451 0.00000 0.00000 0.00044 0.00044 0.15495 D22 -1.58493 0.00000 0.00000 0.00006 0.00006 -1.58487 D23 0.46739 0.00000 0.00000 0.00006 0.00006 0.46744 D24 2.57421 0.00000 0.00000 0.00005 0.00005 2.57426 D25 3.00112 0.00000 0.00000 0.00011 0.00011 3.00123 D26 -1.22975 0.00000 0.00000 0.00011 0.00011 -1.22964 D27 0.87707 0.00000 0.00000 0.00010 0.00010 0.87717 D28 0.76994 0.00000 0.00000 0.00002 0.00002 0.76997 D29 2.82226 0.00000 0.00000 0.00003 0.00003 2.82229 D30 -1.35410 0.00000 0.00000 0.00002 0.00002 -1.35409 D31 -0.00474 0.00000 0.00000 0.00002 0.00002 -0.00472 D32 2.98382 0.00000 0.00000 -0.00008 -0.00008 2.98374 D33 1.94093 0.00000 0.00000 -0.00002 -0.00002 1.94091 D34 -1.35369 0.00000 0.00000 -0.00012 -0.00012 -1.35382 D35 -2.13904 0.00000 0.00000 -0.00002 -0.00002 -2.13906 D36 0.84952 0.00000 0.00000 -0.00012 -0.00012 0.84940 D37 -0.29058 0.00000 0.00000 0.00045 0.00045 -0.29013 D38 -2.41534 0.00000 0.00000 0.00048 0.00048 -2.41486 D39 1.83952 0.00000 0.00000 0.00043 0.00043 1.83994 D40 1.94212 0.00000 0.00000 0.00045 0.00045 1.94257 D41 -0.18264 0.00000 0.00000 0.00048 0.00048 -0.18216 D42 -2.21097 0.00000 0.00000 0.00043 0.00043 -2.21054 D43 0.00487 0.00000 0.00000 -0.00002 -0.00002 0.00485 D44 2.91917 0.00000 0.00000 0.00006 0.00006 2.91923 D45 -2.93191 0.00000 0.00000 0.00007 0.00007 -2.93184 D46 -0.01760 0.00000 0.00000 0.00014 0.00014 -0.01746 D47 1.77424 0.00000 0.00000 -0.00012 -0.00012 1.77412 D48 -2.45869 0.00000 0.00000 -0.00011 -0.00011 -2.45880 D49 -0.34462 0.00000 0.00000 -0.00013 -0.00013 -0.34475 D50 -1.61268 0.00000 0.00000 -0.00024 -0.00024 -1.61291 D51 0.43758 0.00000 0.00000 -0.00023 -0.00023 0.43735 D52 2.55165 0.00000 0.00000 -0.00025 -0.00025 2.55140 D53 0.79398 0.00000 0.00000 0.00002 0.00002 0.79400 D54 2.91501 0.00000 0.00000 0.00004 0.00004 2.91505 D55 -1.30665 0.00000 0.00000 0.00000 0.00000 -1.30665 D56 -2.07760 0.00000 0.00000 -0.00008 -0.00008 -2.07768 D57 0.04343 0.00000 0.00000 -0.00006 -0.00006 0.04338 D58 2.10495 0.00000 0.00000 -0.00010 -0.00010 2.10485 D59 -2.74838 0.00000 0.00000 0.00011 0.00011 -2.74826 D60 1.50171 0.00000 0.00000 0.00008 0.00008 1.50179 D61 -0.61630 0.00000 0.00000 0.00009 0.00009 -0.61621 D62 1.40597 0.00000 0.00000 0.00010 0.00010 1.40606 D63 -0.62713 0.00000 0.00000 0.00006 0.00006 -0.62707 D64 -2.74514 0.00000 0.00000 0.00007 0.00007 -2.74507 D65 -0.63368 0.00000 0.00000 0.00008 0.00008 -0.63360 D66 -2.66677 0.00000 0.00000 0.00004 0.00004 -2.66673 D67 1.49840 0.00000 0.00000 0.00005 0.00005 1.49845 D68 -3.00275 0.00000 0.00000 0.00008 0.00008 -3.00267 D69 -0.97909 0.00000 0.00000 0.00023 0.00023 -0.97886 D70 1.14233 0.00000 0.00000 0.00023 0.00023 1.14256 D71 -0.87206 0.00000 0.00000 0.00009 0.00009 -0.87197 D72 1.15160 0.00000 0.00000 0.00024 0.00024 1.15184 D73 -3.01016 0.00000 0.00000 0.00024 0.00024 -3.00992 D74 1.16201 0.00000 0.00000 0.00009 0.00009 1.16210 D75 -3.09752 0.00000 0.00000 0.00024 0.00024 -3.09728 D76 -0.97609 0.00000 0.00000 0.00023 0.00023 -0.97586 D77 -0.60923 0.00000 0.00000 -0.00048 -0.00048 -0.60971 D78 1.51407 0.00000 0.00000 -0.00049 -0.00049 1.51358 D79 -2.75344 0.00000 0.00000 -0.00045 -0.00045 -2.75389 D80 -2.74975 0.00000 0.00000 -0.00037 -0.00037 -2.75013 D81 -0.62645 0.00000 0.00000 -0.00038 -0.00038 -0.62683 D82 1.38922 0.00000 0.00000 -0.00034 -0.00034 1.38888 D83 1.51076 0.00000 0.00000 -0.00049 -0.00049 1.51027 D84 -2.64913 0.00000 0.00000 -0.00049 -0.00049 -2.64962 D85 -0.63346 0.00000 0.00000 -0.00045 -0.00045 -0.63391 D86 1.10997 0.00000 0.00000 0.00001 0.00001 1.10998 D87 3.13495 0.00000 0.00000 0.00002 0.00002 3.13497 D88 -1.01926 0.00000 0.00000 -0.00001 -0.00001 -1.01927 D89 -1.02000 0.00000 0.00000 0.00000 0.00000 -1.01999 D90 1.00499 0.00000 0.00000 0.00001 0.00001 1.00500 D91 3.13396 0.00000 0.00000 -0.00001 -0.00001 3.13394 D92 -3.06106 0.00000 0.00000 0.00002 0.00002 -3.06104 D93 -1.03608 0.00000 0.00000 0.00003 0.00003 -1.03605 D94 1.09289 0.00000 0.00000 0.00000 0.00000 1.09290 D95 -1.11013 0.00000 0.00000 -0.00012 -0.00012 -1.11025 D96 -3.14031 0.00000 0.00000 -0.00010 -0.00010 -3.14041 D97 1.00714 0.00000 0.00000 -0.00009 -0.00009 1.00705 D98 3.04440 0.00000 0.00000 -0.00015 -0.00015 3.04425 D99 1.01423 0.00000 0.00000 -0.00013 -0.00013 1.01410 D100 -1.12151 0.00000 0.00000 -0.00011 -0.00011 -1.12163 D101 1.01987 0.00000 0.00000 -0.00014 -0.00014 1.01973 D102 -1.01030 0.00000 0.00000 -0.00013 -0.00013 -1.01043 D103 3.13715 0.00000 0.00000 -0.00011 -0.00011 3.13703 D104 -0.82209 0.00000 0.00000 0.00007 0.00007 -0.82202 D105 -2.96060 0.00000 0.00000 0.00005 0.00005 -2.96055 D106 1.28034 0.00000 0.00000 0.00006 0.00006 1.28040 D107 1.29868 0.00000 0.00000 0.00008 0.00008 1.29876 D108 -0.83984 0.00000 0.00000 0.00007 0.00007 -0.83977 D109 -2.88209 0.00000 0.00000 0.00008 0.00008 -2.88201 D110 -2.95943 0.00000 0.00000 0.00009 0.00009 -2.95934 D111 1.18524 0.00000 0.00000 0.00007 0.00007 1.18532 D112 -0.85701 0.00000 0.00000 0.00008 0.00008 -0.85692 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001166 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-9.357851D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5798 -DE/DX = 0.0 ! ! R2 R(1,4) 1.538 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1024 -DE/DX = 0.0 ! ! R4 R(1,19) 1.5237 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5383 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1038 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5257 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3432 -DE/DX = 0.0 ! ! R9 R(3,7) 1.4721 -DE/DX = 0.0 ! ! R10 R(4,28) 1.4717 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1082 -DE/DX = 0.0 ! ! R12 R(7,9) 1.1087 -DE/DX = 0.0 ! ! R13 R(7,10) 1.5457 -DE/DX = 0.0 ! ! R14 R(10,11) 1.1043 -DE/DX = 0.0 ! ! R15 R(10,12) 1.1064 -DE/DX = 0.0 ! ! R16 R(10,13) 1.5393 -DE/DX = 0.0 ! ! R17 R(13,14) 1.105 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1078 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5436 -DE/DX = 0.0 ! ! R20 R(16,17) 1.106 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1068 -DE/DX = 0.0 ! ! R22 R(19,20) 1.1039 -DE/DX = 0.0 ! ! R23 R(19,21) 1.1079 -DE/DX = 0.0 ! ! R24 R(19,22) 1.542 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1069 -DE/DX = 0.0 ! ! R26 R(22,24) 1.1056 -DE/DX = 0.0 ! ! R27 R(22,25) 1.54 -DE/DX = 0.0 ! ! R28 R(25,26) 1.1072 -DE/DX = 0.0 ! ! R29 R(25,27) 1.1048 -DE/DX = 0.0 ! ! R30 R(25,28) 1.5466 -DE/DX = 0.0 ! ! R31 R(28,29) 1.1066 -DE/DX = 0.0 ! ! R32 R(28,30) 1.1093 -DE/DX = 0.0 ! ! A1 A(2,1,4) 85.6334 -DE/DX = 0.0 ! ! A2 A(2,1,5) 112.1173 -DE/DX = 0.0 ! ! A3 A(2,1,19) 121.3677 -DE/DX = 0.0 ! ! A4 A(4,1,5) 114.612 -DE/DX = 0.0 ! ! A5 A(4,1,19) 109.9136 -DE/DX = 0.0 ! ! A6 A(5,1,19) 110.9892 -DE/DX = 0.0 ! ! A7 A(1,2,3) 85.5435 -DE/DX = 0.0 ! ! A8 A(1,2,6) 111.4465 -DE/DX = 0.0 ! ! A9 A(3,2,6) 113.5965 -DE/DX = 0.0 ! ! A10 A(3,2,16) 112.3042 -DE/DX = 0.0 ! ! A11 A(6,2,16) 110.4399 -DE/DX = 0.0 ! ! A12 A(2,3,4) 94.4477 -DE/DX = 0.0 ! ! A13 A(2,3,7) 123.3912 -DE/DX = 0.0 ! ! A14 A(4,3,7) 141.2615 -DE/DX = 0.0 ! ! A15 A(1,4,3) 94.3742 -DE/DX = 0.0 ! ! A16 A(1,4,28) 122.6156 -DE/DX = 0.0 ! ! A17 A(3,4,28) 141.928 -DE/DX = 0.0 ! ! A18 A(3,7,8) 111.2407 -DE/DX = 0.0 ! ! A19 A(3,7,9) 110.5115 -DE/DX = 0.0 ! ! A20 A(3,7,10) 108.3258 -DE/DX = 0.0 ! ! A21 A(8,7,9) 106.0073 -DE/DX = 0.0 ! ! A22 A(8,7,10) 110.31 -DE/DX = 0.0 ! ! A23 A(9,7,10) 110.4532 -DE/DX = 0.0 ! ! A24 A(7,10,11) 109.7577 -DE/DX = 0.0 ! ! A25 A(7,10,12) 109.4611 -DE/DX = 0.0 ! ! A26 A(7,10,13) 111.7155 -DE/DX = 0.0 ! ! A27 A(11,10,12) 106.4479 -DE/DX = 0.0 ! ! A28 A(11,10,13) 109.8959 -DE/DX = 0.0 ! ! A29 A(12,10,13) 109.4205 -DE/DX = 0.0 ! ! A30 A(10,13,14) 109.652 -DE/DX = 0.0 ! ! A31 A(10,13,15) 108.9233 -DE/DX = 0.0 ! ! A32 A(10,13,16) 113.2518 -DE/DX = 0.0 ! ! A33 A(14,13,15) 106.3032 -DE/DX = 0.0 ! ! A34 A(14,13,16) 109.4021 -DE/DX = 0.0 ! ! A35 A(15,13,16) 109.0697 -DE/DX = 0.0 ! ! A36 A(2,16,13) 111.9089 -DE/DX = 0.0 ! ! A37 A(2,16,17) 109.4735 -DE/DX = 0.0 ! ! A38 A(2,16,18) 110.6372 -DE/DX = 0.0 ! ! A39 A(13,16,17) 109.6185 -DE/DX = 0.0 ! ! A40 A(13,16,18) 109.2187 -DE/DX = 0.0 ! ! A41 A(17,16,18) 105.7982 -DE/DX = 0.0 ! ! A42 A(1,19,20) 110.9234 -DE/DX = 0.0 ! ! A43 A(1,19,21) 110.3558 -DE/DX = 0.0 ! ! A44 A(1,19,22) 108.9792 -DE/DX = 0.0 ! ! A45 A(20,19,21) 106.3407 -DE/DX = 0.0 ! ! A46 A(20,19,22) 110.3639 -DE/DX = 0.0 ! ! A47 A(21,19,22) 109.8567 -DE/DX = 0.0 ! ! A48 A(19,22,23) 109.3719 -DE/DX = 0.0 ! ! A49 A(19,22,24) 109.4696 -DE/DX = 0.0 ! ! A50 A(19,22,25) 112.754 -DE/DX = 0.0 ! ! A51 A(23,22,24) 106.2404 -DE/DX = 0.0 ! ! A52 A(23,22,25) 109.4308 -DE/DX = 0.0 ! ! A53 A(24,22,25) 109.3644 -DE/DX = 0.0 ! ! A54 A(22,25,26) 109.2585 -DE/DX = 0.0 ! ! A55 A(22,25,27) 109.6676 -DE/DX = 0.0 ! ! A56 A(22,25,28) 112.851 -DE/DX = 0.0 ! ! A57 A(26,25,27) 106.4483 -DE/DX = 0.0 ! ! A58 A(26,25,28) 108.9056 -DE/DX = 0.0 ! ! A59 A(27,25,28) 109.5039 -DE/DX = 0.0 ! ! A60 A(4,28,25) 107.9354 -DE/DX = 0.0 ! ! A61 A(4,28,29) 111.9073 -DE/DX = 0.0 ! ! A62 A(4,28,30) 110.2947 -DE/DX = 0.0 ! ! A63 A(25,28,29) 110.2832 -DE/DX = 0.0 ! ! A64 A(25,28,30) 110.1312 -DE/DX = 0.0 ! ! A65 A(29,28,30) 106.3008 -DE/DX = 0.0 ! ! A66 L(1,2,16,3,-1) 197.8477 -DE/DX = 0.0 ! ! A67 L(1,2,16,3,-2) 122.2863 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.2371 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -113.3886 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 115.0607 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 1.4351 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -110.4654 -DE/DX = 0.0 ! ! D6 D(19,1,2,6) 135.909 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.2715 -DE/DX = 0.0 ! ! D8 D(2,1,4,28) -170.7762 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -112.6271 -DE/DX = 0.0 ! ! D10 D(5,1,4,28) 76.8682 -DE/DX = 0.0 ! ! D11 D(19,1,4,3) 121.5707 -DE/DX = 0.0 ! ! D12 D(19,1,4,28) -48.934 -DE/DX = 0.0 ! ! D13 D(4,1,16,13) 12.2378 -DE/DX = 0.0 ! ! D14 D(4,1,16,17) -137.6283 -DE/DX = 0.0 ! ! D15 D(4,1,16,18) 119.3219 -DE/DX = 0.0 ! ! D16 D(5,1,16,13) 141.9701 -DE/DX = 0.0 ! ! D17 D(5,1,16,17) -7.8959 -DE/DX = 0.0 ! ! D18 D(5,1,16,18) -110.9457 -DE/DX = 0.0 ! ! D19 D(19,1,16,13) -98.2312 -DE/DX = 0.0 ! ! D20 D(19,1,16,17) 111.9027 -DE/DX = 0.0 ! ! D21 D(19,1,16,18) 8.8529 -DE/DX = 0.0 ! ! D22 D(2,1,19,20) -90.8096 -DE/DX = 0.0 ! ! D23 D(2,1,19,21) 26.7793 -DE/DX = 0.0 ! ! D24 D(2,1,19,22) 147.4913 -DE/DX = 0.0 ! ! D25 D(4,1,19,20) 171.9516 -DE/DX = 0.0 ! ! D26 D(4,1,19,21) -70.4594 -DE/DX = 0.0 ! ! D27 D(4,1,19,22) 50.2525 -DE/DX = 0.0 ! ! D28 D(5,1,19,20) 44.1146 -DE/DX = 0.0 ! ! D29 D(5,1,19,21) 161.7036 -DE/DX = 0.0 ! ! D30 D(5,1,19,22) -77.5845 -DE/DX = 0.0 ! ! D31 D(1,2,3,4) -0.2715 -DE/DX = 0.0 ! ! D32 D(1,2,3,7) 170.9603 -DE/DX = 0.0 ! ! D33 D(6,2,3,4) 111.2073 -DE/DX = 0.0 ! ! D34 D(6,2,3,7) -77.5609 -DE/DX = 0.0 ! ! D35 D(16,2,3,4) -122.5578 -DE/DX = 0.0 ! ! D36 D(16,2,3,7) 48.674 -DE/DX = 0.0 ! ! D37 D(3,2,16,13) -16.6492 -DE/DX = 0.0 ! ! D38 D(3,2,16,17) -138.3887 -DE/DX = 0.0 ! ! D39 D(3,2,16,18) 105.3965 -DE/DX = 0.0 ! ! D40 D(6,2,16,13) 111.2751 -DE/DX = 0.0 ! ! D41 D(6,2,16,17) -10.4644 -DE/DX = 0.0 ! ! D42 D(6,2,16,18) -126.6793 -DE/DX = 0.0 ! ! D43 D(2,3,4,1) 0.2789 -DE/DX = 0.0 ! ! D44 D(2,3,4,28) 167.2563 -DE/DX = 0.0 ! ! D45 D(7,3,4,1) -167.9858 -DE/DX = 0.0 ! ! D46 D(7,3,4,28) -1.0084 -DE/DX = 0.0 ! ! D47 D(2,3,7,8) 101.6563 -DE/DX = 0.0 ! ! D48 D(2,3,7,9) -140.8727 -DE/DX = 0.0 ! ! D49 D(2,3,7,10) -19.7454 -DE/DX = 0.0 ! ! D50 D(4,3,7,8) -92.3996 -DE/DX = 0.0 ! ! D51 D(4,3,7,9) 25.0714 -DE/DX = 0.0 ! ! D52 D(4,3,7,10) 146.1987 -DE/DX = 0.0 ! ! D53 D(1,4,28,25) 45.4917 -DE/DX = 0.0 ! ! D54 D(1,4,28,29) 167.018 -DE/DX = 0.0 ! ! D55 D(1,4,28,30) -74.8655 -DE/DX = 0.0 ! ! D56 D(3,4,28,25) -119.0378 -DE/DX = 0.0 ! ! D57 D(3,4,28,29) 2.4885 -DE/DX = 0.0 ! ! D58 D(3,4,28,30) 120.6049 -DE/DX = 0.0 ! ! D59 D(3,7,10,11) -157.4705 -DE/DX = 0.0 ! ! D60 D(3,7,10,12) 86.0419 -DE/DX = 0.0 ! ! D61 D(3,7,10,13) -35.3113 -DE/DX = 0.0 ! ! D62 D(8,7,10,11) 80.5559 -DE/DX = 0.0 ! ! D63 D(8,7,10,12) -35.9317 -DE/DX = 0.0 ! ! D64 D(8,7,10,13) -157.2849 -DE/DX = 0.0 ! ! D65 D(9,7,10,11) -36.3071 -DE/DX = 0.0 ! ! D66 D(9,7,10,12) -152.7947 -DE/DX = 0.0 ! ! D67 D(9,7,10,13) 85.8521 -DE/DX = 0.0 ! ! D68 D(7,10,13,14) -172.0449 -DE/DX = 0.0 ! ! D69 D(7,10,13,15) -56.0979 -DE/DX = 0.0 ! ! D70 D(7,10,13,16) 65.4508 -DE/DX = 0.0 ! ! D71 D(11,10,13,14) -49.9651 -DE/DX = 0.0 ! ! D72 D(11,10,13,15) 65.9819 -DE/DX = 0.0 ! ! D73 D(11,10,13,16) -172.4695 -DE/DX = 0.0 ! ! D74 D(12,10,13,14) 66.5784 -DE/DX = 0.0 ! ! D75 D(12,10,13,15) -177.4746 -DE/DX = 0.0 ! ! D76 D(12,10,13,16) -55.926 -DE/DX = 0.0 ! ! D77 D(10,13,16,2) -34.9063 -DE/DX = 0.0 ! ! D78 D(10,13,16,17) 86.7498 -DE/DX = 0.0 ! ! D79 D(10,13,16,18) -157.7607 -DE/DX = 0.0 ! ! D80 D(14,13,16,2) -157.5493 -DE/DX = 0.0 ! ! D81 D(14,13,16,17) -35.8932 -DE/DX = 0.0 ! ! D82 D(14,13,16,18) 79.5963 -DE/DX = 0.0 ! ! D83 D(15,13,16,2) 86.5601 -DE/DX = 0.0 ! ! D84 D(15,13,16,17) -151.7838 -DE/DX = 0.0 ! ! D85 D(15,13,16,18) -36.2943 -DE/DX = 0.0 ! ! D86 D(1,19,22,23) 63.5966 -DE/DX = 0.0 ! ! D87 D(1,19,22,24) 179.6195 -DE/DX = 0.0 ! ! D88 D(1,19,22,25) -58.3995 -DE/DX = 0.0 ! ! D89 D(20,19,22,23) -58.4415 -DE/DX = 0.0 ! ! D90 D(20,19,22,24) 57.5815 -DE/DX = 0.0 ! ! D91 D(20,19,22,25) 179.5625 -DE/DX = 0.0 ! ! D92 D(21,19,22,23) -175.3857 -DE/DX = 0.0 ! ! D93 D(21,19,22,24) -59.3628 -DE/DX = 0.0 ! ! D94 D(21,19,22,25) 62.6182 -DE/DX = 0.0 ! ! D95 D(19,22,25,26) -63.6059 -DE/DX = 0.0 ! ! D96 D(19,22,25,27) -179.9263 -DE/DX = 0.0 ! ! D97 D(19,22,25,28) 57.7049 -DE/DX = 0.0 ! ! D98 D(23,22,25,26) 174.4313 -DE/DX = 0.0 ! ! D99 D(23,22,25,27) 58.1109 -DE/DX = 0.0 ! ! D100 D(23,22,25,28) -64.2579 -DE/DX = 0.0 ! ! D101 D(24,22,25,26) 58.4344 -DE/DX = 0.0 ! ! D102 D(24,22,25,27) -57.8859 -DE/DX = 0.0 ! ! D103 D(24,22,25,28) 179.7452 -DE/DX = 0.0 ! ! D104 D(22,25,28,4) -47.102 -DE/DX = 0.0 ! ! D105 D(22,25,28,29) -169.63 -DE/DX = 0.0 ! ! D106 D(22,25,28,30) 73.3578 -DE/DX = 0.0 ! ! D107 D(26,25,28,4) 74.4087 -DE/DX = 0.0 ! ! D108 D(26,25,28,29) -48.1193 -DE/DX = 0.0 ! ! D109 D(26,25,28,30) -165.1315 -DE/DX = 0.0 ! ! D110 D(27,25,28,4) -169.5626 -DE/DX = 0.0 ! ! D111 D(27,25,28,29) 67.9094 -DE/DX = 0.0 ! ! D112 D(27,25,28,30) -49.1028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|Freq|RPM6|ZDO|C12H18|BHTTH|22-Ma r-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Fre q||Title Card Required||0,1|C,-0.7176518908,-0.8113959705,-0.911912391 9|C,0.854012016,-0.6532038347,-0.9380880849|C,0.5870935418,0.843635345 4,-0.704139911|C,-0.7493413458,0.7098809677,-0.6881875149|H,-1.1179013 094,-1.1407989143,-1.8848042015|H,1.2656563344,-0.8777220727,-1.937375 1316|C,1.6474135674,1.8171706391,-0.3958474354|H,1.9191704036,2.411633 9337,-1.2907008288|H,1.2963853601,2.5472034668,0.3611241727|C,2.878898 9667,1.0445216515,0.1292691356|H,3.5132009224,1.7182674591,0.731885092 3|H,3.497997768,0.7128405259,-0.7256014299|C,2.4683780753,-0.178527745 3,0.9688847842|H,3.3629835499,-0.6207738299,1.4433709318|H,1.811766926 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THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 21:35:39 2018.