Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509387/Gau-30029.inp" -scrdir="/scratch/webmo-13362/509387/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30030. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- C7H13Cl R,R-1-chloro-2-methylcyclohexane ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 C 5 B9 6 A8 1 D7 0 H 10 B10 5 A9 6 D8 0 H 10 B11 5 A10 6 D9 0 H 10 B12 5 A11 6 D10 0 H 4 B13 3 A12 2 D11 0 Cl 4 B14 3 A13 2 D12 0 H 3 B15 2 A14 1 D13 0 H 3 B16 2 A15 1 D14 0 H 2 B17 1 A16 6 D15 0 H 2 B18 1 A17 6 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.53383 B2 1.53455 B3 1.53762 B4 1.54183 B5 1.53461 B6 1.11637 B7 1.11572 B8 1.11779 B9 1.53981 B10 1.11401 B11 1.11344 B12 1.11429 B13 1.11548 B14 1.80679 B15 1.11616 B16 1.11683 B17 1.11612 B18 1.11674 B19 1.11609 B20 1.11672 A1 110.40184 A2 111.13823 A3 111.68314 A4 110.56892 A5 109.22618 A6 109.15474 A7 107.88798 A8 109.29296 A9 111.21457 A10 112.1615 A11 111.11044 A12 109.37071 A13 108.84799 A14 108.89932 A15 109.21098 A16 109.65223 A17 109.94123 A18 109.66406 A19 109.87278 D1 56.77379 D2 -56.11504 D3 -57.12772 D4 179.26956 D5 -64.01744 D6 62.77168 D7 -179.62627 D8 64.89469 D9 -174.26903 D10 -55.07949 D11 65.24755 D12 -179.76463 D13 -64.35304 D14 178.77978 D15 63.74077 D16 -178.70908 D17 63.83668 D18 -178.69955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 estimate D2E/DX2 ! ! R2 R(1,6) 1.5346 estimate D2E/DX2 ! ! R3 R(1,20) 1.1161 estimate D2E/DX2 ! ! R4 R(1,21) 1.1167 estimate D2E/DX2 ! ! R5 R(2,3) 1.5346 estimate D2E/DX2 ! ! R6 R(2,18) 1.1161 estimate D2E/DX2 ! ! R7 R(2,19) 1.1167 estimate D2E/DX2 ! ! R8 R(3,4) 1.5376 estimate D2E/DX2 ! ! R9 R(3,16) 1.1162 estimate D2E/DX2 ! ! R10 R(3,17) 1.1168 estimate D2E/DX2 ! ! R11 R(4,5) 1.5418 estimate D2E/DX2 ! ! R12 R(4,14) 1.1155 estimate D2E/DX2 ! ! R13 R(4,15) 1.8068 estimate D2E/DX2 ! ! R14 R(5,6) 1.5415 estimate D2E/DX2 ! ! R15 R(5,9) 1.1178 estimate D2E/DX2 ! ! R16 R(5,10) 1.5398 estimate D2E/DX2 ! ! R17 R(6,7) 1.1164 estimate D2E/DX2 ! ! R18 R(6,8) 1.1157 estimate D2E/DX2 ! ! R19 R(10,11) 1.114 estimate D2E/DX2 ! ! R20 R(10,12) 1.1134 estimate D2E/DX2 ! ! R21 R(10,13) 1.1143 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.5689 estimate D2E/DX2 ! ! A2 A(2,1,20) 109.6641 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.8728 estimate D2E/DX2 ! ! A4 A(6,1,20) 109.5961 estimate D2E/DX2 ! ! A5 A(6,1,21) 109.9725 estimate D2E/DX2 ! ! A6 A(20,1,21) 107.1 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.4018 estimate D2E/DX2 ! ! A8 A(1,2,18) 109.6522 estimate D2E/DX2 ! ! A9 A(1,2,19) 109.9412 estimate D2E/DX2 ! ! A10 A(3,2,18) 109.6112 estimate D2E/DX2 ! ! A11 A(3,2,19) 110.0313 estimate D2E/DX2 ! ! A12 A(18,2,19) 107.1435 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.1382 estimate D2E/DX2 ! ! A14 A(2,3,16) 108.8993 estimate D2E/DX2 ! ! A15 A(2,3,17) 109.211 estimate D2E/DX2 ! ! A16 A(4,3,16) 109.8374 estimate D2E/DX2 ! ! A17 A(4,3,17) 110.3746 estimate D2E/DX2 ! ! A18 A(16,3,17) 107.2877 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.6831 estimate D2E/DX2 ! ! A20 A(3,4,14) 109.3707 estimate D2E/DX2 ! ! A21 A(3,4,15) 108.848 estimate D2E/DX2 ! ! A22 A(5,4,14) 109.4936 estimate D2E/DX2 ! ! A23 A(5,4,15) 111.5882 estimate D2E/DX2 ! ! A24 A(14,4,15) 105.6638 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.9037 estimate D2E/DX2 ! ! A26 A(4,5,9) 108.6123 estimate D2E/DX2 ! ! A27 A(4,5,10) 112.6744 estimate D2E/DX2 ! ! A28 A(6,5,9) 107.888 estimate D2E/DX2 ! ! A29 A(6,5,10) 109.293 estimate D2E/DX2 ! ! A30 A(9,5,10) 108.3417 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.8555 estimate D2E/DX2 ! ! A32 A(1,6,7) 109.2262 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.1547 estimate D2E/DX2 ! ! A34 A(5,6,7) 110.0116 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.4366 estimate D2E/DX2 ! ! A36 A(7,6,8) 107.0317 estimate D2E/DX2 ! ! A37 A(5,10,11) 111.2146 estimate D2E/DX2 ! ! A38 A(5,10,12) 112.1615 estimate D2E/DX2 ! ! A39 A(5,10,13) 111.1104 estimate D2E/DX2 ! ! A40 A(11,10,12) 107.8212 estimate D2E/DX2 ! ! A41 A(11,10,13) 107.7079 estimate D2E/DX2 ! ! A42 A(12,10,13) 106.5886 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -57.1277 estimate D2E/DX2 ! ! D2 D(6,1,2,18) 63.7408 estimate D2E/DX2 ! ! D3 D(6,1,2,19) -178.7091 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 63.8367 estimate D2E/DX2 ! ! D5 D(20,1,2,18) -175.2948 estimate D2E/DX2 ! ! D6 D(20,1,2,19) -57.7447 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -178.6996 estimate D2E/DX2 ! ! D8 D(21,1,2,18) -57.8311 estimate D2E/DX2 ! ! D9 D(21,1,2,19) 59.7191 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 57.2389 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 179.2696 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -64.0174 estimate D2E/DX2 ! ! D13 D(20,1,6,5) -63.7658 estimate D2E/DX2 ! ! D14 D(20,1,6,7) 58.2648 estimate D2E/DX2 ! ! D15 D(20,1,6,8) 174.9778 estimate D2E/DX2 ! ! D16 D(21,1,6,5) 178.7519 estimate D2E/DX2 ! ! D17 D(21,1,6,7) -59.2175 estimate D2E/DX2 ! ! D18 D(21,1,6,8) 57.4955 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 56.7738 estimate D2E/DX2 ! ! D20 D(1,2,3,16) -64.353 estimate D2E/DX2 ! ! D21 D(1,2,3,17) 178.7798 estimate D2E/DX2 ! ! D22 D(18,2,3,4) -64.1192 estimate D2E/DX2 ! ! D23 D(18,2,3,16) 174.754 estimate D2E/DX2 ! ! D24 D(18,2,3,17) 57.8868 estimate D2E/DX2 ! ! D25 D(19,2,3,4) 178.3018 estimate D2E/DX2 ! ! D26 D(19,2,3,16) 57.175 estimate D2E/DX2 ! ! D27 D(19,2,3,17) -59.6922 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -56.115 estimate D2E/DX2 ! ! D29 D(2,3,4,14) 65.2475 estimate D2E/DX2 ! ! D30 D(2,3,4,15) -179.7646 estimate D2E/DX2 ! ! D31 D(16,3,4,5) 64.4597 estimate D2E/DX2 ! ! D32 D(16,3,4,14) -174.1777 estimate D2E/DX2 ! ! D33 D(16,3,4,15) -59.1899 estimate D2E/DX2 ! ! D34 D(17,3,4,5) -177.4421 estimate D2E/DX2 ! ! D35 D(17,3,4,14) -56.0795 estimate D2E/DX2 ! ! D36 D(17,3,4,15) 58.9083 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 54.708 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -63.108 estimate D2E/DX2 ! ! D39 D(3,4,5,10) 176.8547 estimate D2E/DX2 ! ! D40 D(14,4,5,6) -66.5833 estimate D2E/DX2 ! ! D41 D(14,4,5,9) 175.6007 estimate D2E/DX2 ! ! D42 D(14,4,5,10) 55.5633 estimate D2E/DX2 ! ! D43 D(15,4,5,6) 176.7956 estimate D2E/DX2 ! ! D44 D(15,4,5,9) 58.9796 estimate D2E/DX2 ! ! D45 D(15,4,5,10) -61.0578 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -55.4928 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -177.072 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 65.6004 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 62.7717 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -58.8075 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -176.1351 estimate D2E/DX2 ! ! D52 D(10,5,6,1) -179.6263 estimate D2E/DX2 ! ! D53 D(10,5,6,7) 58.7946 estimate D2E/DX2 ! ! D54 D(10,5,6,8) -58.533 estimate D2E/DX2 ! ! D55 D(4,5,10,11) -57.5957 estimate D2E/DX2 ! ! D56 D(4,5,10,12) 63.2406 estimate D2E/DX2 ! ! D57 D(4,5,10,13) -177.5699 estimate D2E/DX2 ! ! D58 D(6,5,10,11) 64.8947 estimate D2E/DX2 ! ! D59 D(6,5,10,12) -174.269 estimate D2E/DX2 ! ! D60 D(6,5,10,13) -55.0795 estimate D2E/DX2 ! ! D61 D(9,5,10,11) -177.7889 estimate D2E/DX2 ! ! D62 D(9,5,10,12) -56.9526 estimate D2E/DX2 ! ! D63 D(9,5,10,13) 62.2369 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 126 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.533826 3 6 0 1.438291 0.000000 2.068774 4 6 0 2.231947 1.199690 1.525528 5 6 0 2.229545 1.233398 -0.015931 6 6 0 0.779837 1.206725 -0.539160 7 1 0 0.776941 1.177485 -1.655146 8 1 0 0.258198 2.145073 -0.235484 9 1 0 2.747772 0.317829 -0.393604 10 6 0 2.952722 2.468546 -0.583778 11 1 0 2.497795 3.411947 -0.204237 12 1 0 4.034062 2.480930 -0.318639 13 1 0 2.897750 2.489485 -1.696512 14 1 0 1.789405 2.144921 1.919215 15 17 0 3.912295 1.135447 2.186444 16 1 0 1.936474 -0.951949 1.766418 17 1 0 1.415163 0.022459 3.185138 18 1 0 -0.539290 0.902214 1.909188 19 1 0 -0.549783 -0.894311 1.914698 20 1 0 0.463418 -0.943315 -0.375569 21 1 0 -1.049953 0.023835 -0.379611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533826 0.000000 3 C 2.519624 1.534552 0.000000 4 C 2.957715 2.533952 1.537616 0.000000 5 C 2.548018 2.982262 2.548205 1.541829 0.000000 6 C 1.534609 2.522221 2.948061 2.524204 1.541471 7 H 2.174768 3.487069 3.961241 3.497745 2.190939 8 H 2.173352 2.792573 3.362077 2.809020 2.183017 9 H 2.793956 3.371388 2.806967 2.174126 1.117794 10 C 3.892696 4.392782 3.927245 2.564894 1.539813 11 H 4.233447 4.571785 4.234443 2.820787 2.203064 12 H 4.746599 5.085302 4.311935 2.879261 2.214554 13 H 4.180029 5.002956 4.743936 3.533893 2.201954 14 H 3.389106 2.819784 2.178609 1.115480 2.183892 15 Cl 4.623400 4.125676 2.724662 1.806795 2.773390 16 H 2.788615 2.170308 1.116159 2.185150 2.835207 17 H 3.485441 2.174862 1.116830 2.192559 3.518016 18 H 2.179409 1.116119 2.179515 2.813440 3.388542 19 H 2.183603 1.116744 2.185398 3.503471 3.997391 20 H 1.116087 2.179538 2.795537 3.366649 2.826061 21 H 1.116725 2.182707 3.490919 3.972789 3.514316 6 7 8 9 10 6 C 0.000000 7 H 1.116372 0.000000 8 H 1.115717 1.794648 0.000000 9 H 2.164276 2.492924 3.092217 0.000000 10 C 2.513088 2.747488 2.736129 2.168814 0.000000 11 H 2.815414 3.171639 2.573274 3.109970 1.114009 12 H 3.501744 3.754205 3.791684 2.517770 1.113440 13 H 2.733220 2.494170 3.036520 2.536957 1.114287 14 H 2.818341 3.838889 2.643354 3.099333 2.779031 15 Cl 4.152865 4.958833 4.498611 2.946398 3.220569 16 H 3.363535 4.193579 4.051637 2.633674 4.272700 17 H 3.959359 5.016947 4.188641 3.830208 4.748912 18 H 2.797719 3.809556 2.603901 4.055754 4.567540 19 H 3.493373 4.335472 3.809720 4.203738 5.460652 20 H 2.179347 2.496679 3.098367 2.609422 4.228566 21 H 2.184677 2.509071 2.496334 3.809113 4.694646 11 12 13 14 15 11 H 0.000000 12 H 1.799999 0.000000 13 H 1.799384 1.786005 0.000000 14 H 2.572201 3.187378 3.797451 0.000000 15 Cl 3.591464 2.846154 4.235571 2.365822 0.000000 16 H 4.821010 4.531224 4.975882 3.104123 2.904739 17 H 4.914121 5.017885 5.666991 2.499493 2.910636 18 H 4.470929 5.326454 5.228168 2.639553 4.466305 19 H 5.685197 6.114873 6.031284 3.835199 4.909572 20 H 4.810025 4.947544 4.410779 4.069579 4.772830 21 H 4.908826 5.646968 4.837149 4.224401 5.695983 16 17 18 19 20 16 H 0.000000 17 H 1.798333 0.000000 18 H 3.096403 2.494375 0.000000 19 H 2.491341 2.513065 1.796564 0.000000 20 H 2.599630 3.810140 3.103468 2.504855 0.000000 21 H 3.804779 4.334078 2.504182 2.521313 1.796020 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337759 -0.000110 -0.349784 2 6 0 -1.829572 -1.289798 0.306777 3 6 0 -0.358823 -1.532147 -0.057931 4 6 0 0.517270 -0.334985 0.346452 5 6 0 0.014014 0.978361 -0.285284 6 6 0 -1.470733 1.195294 0.067708 7 1 0 -1.851428 2.117976 -0.432308 8 1 0 -1.571504 1.354277 1.167433 9 1 0 0.093699 0.892989 -1.396961 10 6 0 0.828688 2.204543 0.166168 11 1 0 0.814491 2.311995 1.274891 12 1 0 1.892559 2.144033 -0.156735 13 1 0 0.416553 3.143159 -0.270617 14 1 0 0.519420 -0.236686 1.457590 15 17 0 2.229117 -0.681856 -0.115901 16 1 0 -0.282589 -1.702720 -1.158343 17 1 0 -0.003340 -2.462439 0.447537 18 1 0 -1.932777 -1.212488 1.415422 19 1 0 -2.453002 -2.155931 -0.022258 20 1 0 -2.314584 -0.109633 -1.460243 21 1 0 -3.400994 0.180075 -0.059718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3684478 1.3489966 0.9189478 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.6029990801 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.63D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.790943507 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0061 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.52346 -10.24708 -10.20152 -10.19455 -10.19194 Alpha occ. eigenvalues -- -10.19120 -10.18895 -10.17985 -9.44024 -7.20388 Alpha occ. eigenvalues -- -7.19451 -7.19443 -0.86789 -0.81071 -0.76720 Alpha occ. eigenvalues -- -0.72487 -0.67108 -0.60696 -0.58606 -0.56040 Alpha occ. eigenvalues -- -0.47341 -0.45527 -0.45166 -0.43757 -0.42125 Alpha occ. eigenvalues -- -0.39310 -0.38726 -0.37273 -0.36010 -0.35691 Alpha occ. eigenvalues -- -0.33998 -0.32866 -0.31544 -0.31211 -0.28546 Alpha occ. eigenvalues -- -0.28124 Alpha virt. eigenvalues -- 0.03219 0.08559 0.09668 0.10427 0.12557 Alpha virt. eigenvalues -- 0.14464 0.15051 0.15699 0.16008 0.16492 Alpha virt. eigenvalues -- 0.17162 0.17826 0.17964 0.18560 0.20513 Alpha virt. eigenvalues -- 0.24020 0.24884 0.25208 0.25602 0.26559 Alpha virt. eigenvalues -- 0.27658 0.41086 0.44869 0.46442 0.47947 Alpha virt. eigenvalues -- 0.50419 0.51774 0.52784 0.53798 0.55826 Alpha virt. eigenvalues -- 0.56805 0.59139 0.62868 0.63904 0.64422 Alpha virt. eigenvalues -- 0.65997 0.68487 0.69624 0.72881 0.75610 Alpha virt. eigenvalues -- 0.77372 0.80006 0.81618 0.81884 0.84619 Alpha virt. eigenvalues -- 0.85393 0.86283 0.87595 0.89088 0.89720 Alpha virt. eigenvalues -- 0.90003 0.90928 0.92104 0.92720 0.93903 Alpha virt. eigenvalues -- 0.94213 0.95242 0.96376 0.97830 1.00548 Alpha virt. eigenvalues -- 1.05910 1.11333 1.14398 1.21503 1.23354 Alpha virt. eigenvalues -- 1.34310 1.38246 1.40547 1.40576 1.48631 Alpha virt. eigenvalues -- 1.55188 1.61386 1.69295 1.70269 1.72067 Alpha virt. eigenvalues -- 1.72613 1.80904 1.86564 1.87715 1.88515 Alpha virt. eigenvalues -- 1.90415 1.95638 1.97167 1.97833 1.99953 Alpha virt. eigenvalues -- 2.01230 2.05362 2.07393 2.11324 2.17076 Alpha virt. eigenvalues -- 2.21027 2.21263 2.27175 2.31227 2.35751 Alpha virt. eigenvalues -- 2.36871 2.37590 2.41994 2.43787 2.49981 Alpha virt. eigenvalues -- 2.60815 2.63219 2.69546 2.72107 2.77773 Alpha virt. eigenvalues -- 2.79891 4.10055 4.21110 4.22245 4.28986 Alpha virt. eigenvalues -- 4.34501 4.54219 4.55021 4.61363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015376 0.376592 -0.047045 -0.011821 -0.038239 0.369844 2 C 0.376592 5.031275 0.351466 -0.032959 -0.013262 -0.045700 3 C -0.047045 0.351466 5.080410 0.348688 -0.034851 -0.012996 4 C -0.011821 -0.032959 0.348688 5.173886 0.351415 -0.034723 5 C -0.038239 -0.013262 -0.034851 0.351415 4.953428 0.365396 6 C 0.369844 -0.045700 -0.012996 -0.034723 0.365396 5.055183 7 H -0.032067 0.004828 0.000045 0.004564 -0.031192 0.366697 8 H -0.040302 -0.005012 -0.000649 -0.007114 -0.039790 0.365275 9 H -0.003304 -0.000612 -0.004477 -0.048914 0.373455 -0.044371 10 C 0.004537 0.000112 0.004451 -0.047183 0.372029 -0.050676 11 H 0.000046 -0.000026 0.000079 -0.006636 -0.033789 -0.005723 12 H -0.000160 -0.000005 0.000041 -0.004773 -0.025457 0.004414 13 H 0.000089 -0.000005 -0.000122 0.004730 -0.029894 -0.004000 14 H -0.000347 -0.002307 -0.044050 0.360537 -0.043628 -0.003964 15 Cl -0.000148 0.005349 -0.064112 0.237115 -0.058822 0.004990 16 H -0.004774 -0.038662 0.371990 -0.040381 -0.006140 -0.000637 17 H 0.004906 -0.033750 0.369893 -0.033765 0.004346 0.000014 18 H -0.040428 0.369782 -0.040032 -0.005271 -0.000981 -0.004768 19 H -0.032278 0.368360 -0.030728 0.004238 0.000140 0.004770 20 H 0.370894 -0.040179 -0.004682 -0.001029 -0.005278 -0.039482 21 H 0.364726 -0.033123 0.004880 0.000211 0.004476 -0.031312 7 8 9 10 11 12 1 C -0.032067 -0.040302 -0.003304 0.004537 0.000046 -0.000160 2 C 0.004828 -0.005012 -0.000612 0.000112 -0.000026 -0.000005 3 C 0.000045 -0.000649 -0.004477 0.004451 0.000079 0.000041 4 C 0.004564 -0.007114 -0.048914 -0.047183 -0.006636 -0.004773 5 C -0.031192 -0.039790 0.373455 0.372029 -0.033789 -0.025457 6 C 0.366697 0.365275 -0.044371 -0.050676 -0.005723 0.004414 7 H 0.596414 -0.034166 -0.004888 -0.004621 -0.000274 -0.000012 8 H -0.034166 0.615438 0.005968 -0.004422 0.004972 -0.000021 9 H -0.004888 0.005968 0.616064 -0.041370 0.005099 -0.002932 10 C -0.004621 -0.004422 -0.041370 5.123829 0.369982 0.367941 11 H -0.000274 0.004972 0.005099 0.369982 0.582821 -0.028618 12 H -0.000012 -0.000021 -0.002932 0.367941 -0.028618 0.547142 13 H 0.004653 -0.000226 -0.002790 0.366646 -0.030485 -0.029459 14 H -0.000122 0.004941 0.005988 -0.005536 0.005446 0.000044 15 Cl -0.000139 -0.000051 0.000906 -0.007472 0.000105 0.007294 16 H -0.000037 0.000148 0.004744 -0.000018 0.000005 0.000002 17 H 0.000012 -0.000026 -0.000070 -0.000124 0.000000 0.000000 18 H -0.000035 0.005274 0.000139 -0.000032 -0.000009 0.000001 19 H -0.000176 -0.000033 -0.000026 0.000007 -0.000000 -0.000000 20 H -0.003800 0.005640 0.004947 0.000022 0.000004 0.000002 21 H -0.002535 -0.003917 -0.000031 -0.000154 0.000002 0.000002 13 14 15 16 17 18 1 C 0.000089 -0.000347 -0.000148 -0.004774 0.004906 -0.040428 2 C -0.000005 -0.002307 0.005349 -0.038662 -0.033750 0.369782 3 C -0.000122 -0.044050 -0.064112 0.371990 0.369893 -0.040032 4 C 0.004730 0.360537 0.237115 -0.040381 -0.033765 -0.005271 5 C -0.029894 -0.043628 -0.058822 -0.006140 0.004346 -0.000981 6 C -0.004000 -0.003964 0.004990 -0.000637 0.000014 -0.004768 7 H 0.004653 -0.000122 -0.000139 -0.000037 0.000012 -0.000035 8 H -0.000226 0.004941 -0.000051 0.000148 -0.000026 0.005274 9 H -0.002790 0.005988 0.000906 0.004744 -0.000070 0.000139 10 C 0.366646 -0.005536 -0.007472 -0.000018 -0.000124 -0.000032 11 H -0.030485 0.005446 0.000105 0.000005 0.000000 -0.000009 12 H -0.029459 0.000044 0.007294 0.000002 0.000000 0.000001 13 H 0.581420 -0.000062 0.000004 0.000002 0.000002 0.000001 14 H -0.000062 0.596802 -0.048653 0.005429 -0.004476 0.004713 15 Cl 0.000004 -0.048653 17.012995 0.000601 -0.000084 -0.000038 16 H 0.000002 0.005429 0.000601 0.586341 -0.032089 0.005502 17 H 0.000002 -0.004476 -0.000084 -0.032089 0.583830 -0.003781 18 H 0.000001 0.004713 -0.000038 0.005502 -0.003781 0.611828 19 H -0.000000 -0.000092 -0.000163 -0.004220 -0.002876 -0.033836 20 H -0.000001 0.000133 -0.000056 0.005115 -0.000024 0.005590 21 H -0.000006 -0.000013 0.000011 -0.000024 -0.000158 -0.003865 19 20 21 1 C -0.032278 0.370894 0.364726 2 C 0.368360 -0.040179 -0.033123 3 C -0.030728 -0.004682 0.004880 4 C 0.004238 -0.001029 0.000211 5 C 0.000140 -0.005278 0.004476 6 C 0.004770 -0.039482 -0.031312 7 H -0.000176 -0.003800 -0.002535 8 H -0.000033 0.005640 -0.003917 9 H -0.000026 0.004947 -0.000031 10 C 0.000007 0.000022 -0.000154 11 H -0.000000 0.000004 0.000002 12 H -0.000000 0.000002 0.000002 13 H -0.000000 -0.000001 -0.000006 14 H -0.000092 0.000133 -0.000013 15 Cl -0.000163 -0.000056 0.000011 16 H -0.004220 0.005115 -0.000024 17 H -0.002876 -0.000024 -0.000158 18 H -0.033836 0.005590 -0.003865 19 H 0.595424 -0.003761 -0.002517 20 H -0.003761 0.609986 -0.034452 21 H -0.002517 -0.034452 0.606784 Mulliken charges: 1 1 C -0.256100 2 C -0.262161 3 C -0.248198 4 C -0.210814 5 C -0.063360 6 C -0.258231 7 H 0.136851 8 H 0.128076 9 H 0.136477 10 C -0.447947 11 H 0.137000 12 H 0.164551 13 H 0.139504 14 H 0.169219 15 Cl -0.089631 16 H 0.147104 17 H 0.148221 18 H 0.130247 19 H 0.137768 20 H 0.130411 21 H 0.131013 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005324 2 C 0.005854 3 C 0.047127 4 C -0.041596 5 C 0.073117 6 C 0.006696 10 C -0.006891 15 Cl -0.089631 Electronic spatial extent (au): = 1304.4206 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2734 Y= 0.4682 Z= 0.3260 Tot= 2.3439 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3392 YY= -57.7141 ZZ= -57.0866 XY= 1.6454 XZ= 0.3284 YZ= -0.4469 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2925 YY= 1.3325 ZZ= 1.9600 XY= 1.6454 XZ= 0.3284 YZ= -0.4469 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8304 YYY= -3.5631 ZZZ= 0.6867 XYY= 0.2975 XXY= 1.6044 XXZ= -1.0397 XZZ= 2.1293 YZZ= -0.8761 YYZ= -1.3631 XYZ= -0.2787 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -980.4641 YYYY= -636.2467 ZZZZ= -130.4577 XXXY= -2.8752 XXXZ= -8.0956 YYYX= -5.0123 YYYZ= -5.5332 ZZZX= 0.2608 ZZZY= 1.2845 XXYY= -271.5354 XXZZ= -188.5911 YYZZ= -128.8722 XXYZ= 0.9073 YYXZ= 1.7333 ZZXY= -1.8380 N-N= 4.706029990801D+02 E-N=-2.669019307436D+03 KE= 7.303363493387D+02 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 -0.010822832 -0.003399277 -0.005454035 2 6 -0.008787127 -0.003540318 0.002444458 3 6 0.000465838 -0.007514781 0.012344562 4 6 -0.015900222 0.000971814 -0.000971357 5 6 0.008227203 0.003141586 -0.009532316 6 6 -0.007507505 -0.000602478 -0.005497426 7 1 0.002186265 0.002726538 0.011708104 8 1 0.004686255 -0.007371262 -0.003546892 9 1 -0.004634225 0.008185536 0.006030792 10 6 0.010602830 0.006574764 -0.004211871 11 1 0.003823280 -0.008840702 -0.003533981 12 1 -0.012110653 -0.000134891 -0.001092524 13 1 -0.001419829 -0.000817773 0.011208063 14 1 0.005633654 -0.009599030 -0.004617137 15 17 0.008392954 0.000783950 0.003104167 16 1 -0.002786773 0.010742858 0.003482175 17 1 0.003599347 -0.000044921 -0.012633008 18 1 0.003871431 -0.008644504 -0.003367754 19 1 0.006101156 0.010366557 -0.002167169 20 1 -0.004787953 0.008395514 0.003419229 21 1 0.011166905 -0.001379181 0.002883921 ------------------------------------------------------------------- Cartesian Forces: Max 0.015900222 RMS 0.006802624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012702995 RMS 0.003862921 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00239 0.00466 0.00480 0.00593 0.01855 Eigenvalues --- 0.01914 0.03596 0.03768 0.04145 0.04293 Eigenvalues --- 0.04439 0.04732 0.04829 0.04840 0.05290 Eigenvalues --- 0.05402 0.05473 0.05573 0.06008 0.06388 Eigenvalues --- 0.07929 0.07957 0.08031 0.08144 0.08251 Eigenvalues --- 0.08673 0.10067 0.11953 0.12946 0.15289 Eigenvalues --- 0.16000 0.16000 0.16000 0.17014 0.17338 Eigenvalues --- 0.20897 0.25589 0.27139 0.27215 0.27674 Eigenvalues --- 0.28535 0.28749 0.28785 0.28878 0.31789 Eigenvalues --- 0.31887 0.31896 0.31898 0.31935 0.31957 Eigenvalues --- 0.31961 0.31964 0.32002 0.32027 0.32150 Eigenvalues --- 0.32179 0.32238 RFO step: Lambda=-6.93172575D-03 EMin= 2.39296500D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01935560 RMS(Int)= 0.00026662 Iteration 2 RMS(Cart)= 0.00030095 RMS(Int)= 0.00010778 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89851 -0.00037 0.00000 -0.00039 -0.00045 2.89806 R2 2.89999 0.00019 0.00000 0.00205 0.00204 2.90203 R3 2.10910 -0.01023 0.00000 -0.03134 -0.03134 2.07776 R4 2.11030 -0.01151 0.00000 -0.03531 -0.03531 2.07499 R5 2.89988 0.00167 0.00000 0.00574 0.00572 2.90560 R6 2.10916 -0.00999 0.00000 -0.03060 -0.03060 2.07856 R7 2.11034 -0.01204 0.00000 -0.03696 -0.03696 2.07338 R8 2.90567 -0.00275 0.00000 -0.01076 -0.01075 2.89493 R9 2.10924 -0.01135 0.00000 -0.03476 -0.03476 2.07447 R10 2.11050 -0.01270 0.00000 -0.03899 -0.03899 2.07151 R11 2.91363 -0.00191 0.00000 -0.00749 -0.00743 2.90621 R12 2.10795 -0.01200 0.00000 -0.03667 -0.03667 2.07128 R13 3.41435 0.00891 0.00000 0.03391 0.03391 3.44826 R14 2.91296 0.00193 0.00000 0.00655 0.00658 2.91954 R15 2.11233 -0.01089 0.00000 -0.03353 -0.03353 2.07880 R16 2.90983 -0.00303 0.00000 -0.01038 -0.01038 2.89944 R17 2.10964 -0.01178 0.00000 -0.03611 -0.03611 2.07353 R18 2.10840 -0.00936 0.00000 -0.02862 -0.02862 2.07978 R19 2.10517 -0.01025 0.00000 -0.03119 -0.03119 2.07398 R20 2.10410 -0.01202 0.00000 -0.03651 -0.03651 2.06759 R21 2.10570 -0.01114 0.00000 -0.03391 -0.03391 2.07179 A1 1.92979 -0.00130 0.00000 0.00368 0.00343 1.93322 A2 1.91400 -0.00006 0.00000 -0.00995 -0.00990 1.90409 A3 1.91764 0.00119 0.00000 0.01374 0.01370 1.93134 A4 1.91281 0.00009 0.00000 -0.00653 -0.00648 1.90633 A5 1.91938 0.00087 0.00000 0.00840 0.00831 1.92769 A6 1.86925 -0.00077 0.00000 -0.00986 -0.00981 1.85944 A7 1.92688 0.00095 0.00000 0.01077 0.01057 1.93745 A8 1.91379 -0.00096 0.00000 -0.00825 -0.00819 1.90560 A9 1.91884 0.00136 0.00000 0.01598 0.01605 1.93489 A10 1.91308 0.00002 0.00000 -0.00125 -0.00120 1.91188 A11 1.92041 -0.00096 0.00000 -0.00656 -0.00670 1.91371 A12 1.87001 -0.00045 0.00000 -0.01143 -0.01144 1.85857 A13 1.93973 -0.00087 0.00000 0.00090 0.00091 1.94064 A14 1.90065 0.00165 0.00000 0.01408 0.01404 1.91469 A15 1.90609 0.00242 0.00000 0.02772 0.02770 1.93379 A16 1.91702 -0.00137 0.00000 -0.02127 -0.02135 1.89568 A17 1.92640 -0.00117 0.00000 -0.01276 -0.01289 1.91351 A18 1.87252 -0.00059 0.00000 -0.00840 -0.00895 1.86357 A19 1.94924 0.00353 0.00000 0.02048 0.02042 1.96965 A20 1.90888 -0.00057 0.00000 0.00129 0.00137 1.91025 A21 1.89976 -0.00016 0.00000 0.00513 0.00510 1.90486 A22 1.91102 -0.00146 0.00000 -0.01096 -0.01104 1.89999 A23 1.94758 -0.00154 0.00000 -0.00492 -0.00511 1.94247 A24 1.84418 -0.00000 0.00000 -0.01274 -0.01282 1.83136 A25 1.91818 -0.00240 0.00000 -0.01020 -0.01036 1.90782 A26 1.89564 -0.00073 0.00000 -0.02553 -0.02556 1.87008 A27 1.96654 0.00042 0.00000 0.00390 0.00391 1.97045 A28 1.88300 0.00032 0.00000 0.00401 0.00368 1.88668 A29 1.90752 0.00292 0.00000 0.02627 0.02621 1.93373 A30 1.89092 -0.00053 0.00000 0.00138 0.00122 1.89214 A31 1.95225 0.00239 0.00000 0.02077 0.02073 1.97297 A32 1.90636 0.00181 0.00000 0.02043 0.02058 1.92693 A33 1.90511 -0.00082 0.00000 -0.00065 -0.00056 1.90455 A34 1.92006 -0.00269 0.00000 -0.02059 -0.02093 1.89914 A35 1.91003 -0.00060 0.00000 -0.00858 -0.00874 1.90129 A36 1.86806 -0.00019 0.00000 -0.01271 -0.01296 1.85510 A37 1.94106 -0.00022 0.00000 -0.00473 -0.00477 1.93629 A38 1.95759 -0.00068 0.00000 -0.00168 -0.00168 1.95591 A39 1.93924 -0.00184 0.00000 -0.00997 -0.01000 1.92924 A40 1.88183 0.00026 0.00000 -0.00028 -0.00029 1.88154 A41 1.87986 0.00053 0.00000 -0.00141 -0.00149 1.87837 A42 1.86032 0.00213 0.00000 0.01923 0.01924 1.87957 D1 -0.99707 0.00106 0.00000 0.03211 0.03220 -0.96487 D2 1.11249 0.00106 0.00000 0.03209 0.03211 1.14459 D3 -3.11906 0.00075 0.00000 0.02273 0.02269 -3.09637 D4 1.11416 0.00030 0.00000 0.01985 0.01991 1.13407 D5 -3.05947 0.00031 0.00000 0.01983 0.01982 -3.03965 D6 -1.00783 -0.00001 0.00000 0.01047 0.01041 -0.99743 D7 -3.11890 0.00003 0.00000 0.01007 0.01010 -3.10880 D8 -1.00934 0.00004 0.00000 0.01005 0.01001 -0.99934 D9 1.04229 -0.00027 0.00000 0.00069 0.00059 1.04289 D10 0.99901 -0.00049 0.00000 -0.02675 -0.02689 0.97212 D11 3.12884 -0.00106 0.00000 -0.02491 -0.02482 3.10403 D12 -1.11732 -0.00074 0.00000 -0.02901 -0.02906 -1.14638 D13 -1.11292 0.00035 0.00000 -0.01246 -0.01256 -1.12549 D14 1.01691 -0.00022 0.00000 -0.01062 -0.01049 1.00642 D15 3.05394 0.00010 0.00000 -0.01471 -0.01474 3.03920 D16 3.11981 0.00072 0.00000 -0.00154 -0.00164 3.11817 D17 -1.03354 0.00015 0.00000 0.00030 0.00043 -1.03311 D18 1.00349 0.00047 0.00000 -0.00379 -0.00382 0.99967 D19 0.99089 -0.00110 0.00000 -0.02254 -0.02262 0.96827 D20 -1.12317 0.00008 0.00000 -0.00589 -0.00581 -1.12898 D21 3.12030 -0.00151 0.00000 -0.01929 -0.01934 3.10096 D22 -1.11909 -0.00052 0.00000 -0.01834 -0.01839 -1.13748 D23 3.05003 0.00065 0.00000 -0.00169 -0.00158 3.04845 D24 1.01032 -0.00093 0.00000 -0.01510 -0.01512 0.99520 D25 3.11195 0.00058 0.00000 0.00021 0.00009 3.11205 D26 0.99789 0.00176 0.00000 0.01687 0.01690 1.01480 D27 -1.04183 0.00018 0.00000 0.00346 0.00337 -1.03845 D28 -0.97939 0.00038 0.00000 0.00687 0.00686 -0.97253 D29 1.13878 0.00046 0.00000 0.00734 0.00735 1.14613 D30 -3.13748 0.00007 0.00000 -0.00431 -0.00439 3.14131 D31 1.12503 0.00098 0.00000 0.01100 0.01091 1.13594 D32 -3.03997 0.00106 0.00000 0.01147 0.01139 -3.02858 D33 -1.03306 0.00066 0.00000 -0.00019 -0.00034 -1.03340 D34 -3.09695 -0.00130 0.00000 -0.02012 -0.01998 -3.11693 D35 -0.97877 -0.00122 0.00000 -0.01965 -0.01949 -0.99827 D36 1.02814 -0.00162 0.00000 -0.03130 -0.03123 0.99692 D37 0.95484 -0.00142 0.00000 -0.01272 -0.01262 0.94221 D38 -1.10144 -0.00001 0.00000 0.00326 0.00318 -1.09827 D39 3.08670 0.00089 0.00000 0.01637 0.01632 3.10302 D40 -1.16210 -0.00202 0.00000 -0.02033 -0.02016 -1.18226 D41 3.06481 -0.00061 0.00000 -0.00434 -0.00436 3.06045 D42 0.96976 0.00029 0.00000 0.00876 0.00879 0.97855 D43 3.08567 -0.00020 0.00000 0.00505 0.00511 3.09078 D44 1.02939 0.00122 0.00000 0.02103 0.02092 1.05030 D45 -1.06566 0.00211 0.00000 0.03414 0.03406 -1.03160 D46 -0.96853 0.00175 0.00000 0.02367 0.02362 -0.94492 D47 -3.09049 -0.00028 0.00000 -0.00200 -0.00182 -3.09231 D48 1.14494 0.00188 0.00000 0.03058 0.03048 1.17542 D49 1.09557 -0.00028 0.00000 -0.01042 -0.01054 1.08504 D50 -1.02638 -0.00232 0.00000 -0.03608 -0.03597 -1.06236 D51 -3.07414 -0.00016 0.00000 -0.00350 -0.00368 -3.07781 D52 -3.13507 0.00086 0.00000 0.00786 0.00786 -3.12720 D53 1.02616 -0.00118 0.00000 -0.01781 -0.01757 1.00858 D54 -1.02159 0.00098 0.00000 0.01478 0.01472 -1.00687 D55 -1.00523 -0.00035 0.00000 -0.02521 -0.02526 -1.03049 D56 1.10376 -0.00064 0.00000 -0.03007 -0.03013 1.07362 D57 -3.09918 0.00036 0.00000 -0.01356 -0.01366 -3.11284 D58 1.13263 -0.00103 0.00000 -0.01674 -0.01666 1.11596 D59 -3.04157 -0.00132 0.00000 -0.02160 -0.02154 -3.06311 D60 -0.96132 -0.00032 0.00000 -0.00510 -0.00506 -0.96638 D61 -3.10300 0.00066 0.00000 0.00338 0.00341 -3.09959 D62 -0.99401 0.00037 0.00000 -0.00148 -0.00146 -0.99547 D63 1.08624 0.00137 0.00000 0.01502 0.01501 1.10125 Item Value Threshold Converged? Maximum Force 0.012703 0.000450 NO RMS Force 0.003863 0.000300 NO Maximum Displacement 0.075951 0.001800 NO RMS Displacement 0.019319 0.001200 NO Predicted change in Energy=-3.612116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024172 0.003844 -0.000325 2 6 0 -0.005643 -0.012607 1.533061 3 6 0 1.436167 0.000491 2.067061 4 6 0 2.221003 1.193813 1.513146 5 6 0 2.226442 1.243495 -0.023940 6 6 0 0.771437 1.200641 -0.541631 7 1 0 0.786510 1.185324 -1.638685 8 1 0 0.262024 2.132514 -0.252883 9 1 0 2.741228 0.337283 -0.375916 10 6 0 2.966295 2.467659 -0.579074 11 1 0 2.511053 3.398476 -0.217340 12 1 0 4.021314 2.476586 -0.289330 13 1 0 2.921502 2.480076 -1.674432 14 1 0 1.787933 2.124981 1.896235 15 17 0 3.918716 1.155295 2.180954 16 1 0 1.948896 -0.923946 1.771068 17 1 0 1.445149 0.030317 3.162816 18 1 0 -0.545808 0.868074 1.910506 19 1 0 -0.534664 -0.892169 1.920776 20 1 0 0.423227 -0.927818 -0.375489 21 1 0 -1.056016 0.028082 -0.375020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533586 0.000000 3 C 2.531143 1.537577 0.000000 4 C 2.957606 2.532547 1.531930 0.000000 5 C 2.569544 2.997373 2.557710 1.537898 0.000000 6 C 1.535686 2.525900 2.947456 2.514636 1.544953 7 H 2.176540 3.481741 3.944419 3.462929 2.164299 8 H 2.162621 2.804065 3.362480 2.799574 2.168342 9 H 2.810639 3.363319 2.790117 2.138418 1.100051 10 C 3.917682 4.409676 3.928135 2.560376 1.534319 11 H 4.242404 4.586191 4.233222 2.817667 2.182281 12 H 4.750151 5.072826 4.285628 2.852287 2.193743 13 H 4.196589 5.006960 4.727931 3.507965 2.176319 14 H 3.373409 2.813911 2.160181 1.096075 2.157864 15 Cl 4.650826 4.145401 2.740364 1.824741 2.780850 16 H 2.809203 2.169656 1.097764 2.150691 2.827876 17 H 3.487845 2.182370 1.096197 2.162657 3.498233 18 H 2.161081 1.099928 2.169201 2.814114 3.401234 19 H 2.180383 1.097186 2.168506 3.480113 3.995834 20 H 1.099503 2.159653 2.802473 3.361585 2.844252 21 H 1.098037 2.178466 3.489341 3.957645 3.517815 6 7 8 9 10 6 C 0.000000 7 H 1.097265 0.000000 8 H 1.100575 1.758608 0.000000 9 H 2.157064 2.476829 3.063404 0.000000 10 C 2.534588 2.742010 2.744413 2.151844 0.000000 11 H 2.821685 3.145204 2.581096 3.073928 1.097505 12 H 3.500484 3.735247 3.775179 2.494541 1.094119 13 H 2.746447 2.497169 3.035527 2.512012 1.096343 14 H 2.798367 3.792290 2.635747 3.044225 2.762810 15 Cl 4.161717 4.939763 4.499991 2.931417 3.201119 16 H 3.353931 4.174515 4.035326 2.613049 4.249853 17 H 3.942901 4.982194 4.181628 3.781094 4.717654 18 H 2.803339 3.804271 2.632803 4.039068 4.592553 19 H 3.485571 4.327961 3.808965 4.185429 5.458426 20 H 2.163144 2.488576 3.067026 2.640759 4.247105 21 H 2.177669 2.516140 2.486118 3.809813 4.708732 11 12 13 14 15 11 H 0.000000 12 H 1.770862 0.000000 13 H 1.770605 1.768645 0.000000 14 H 2.571360 3.144568 3.763075 0.000000 15 Cl 3.572841 2.803326 4.196842 2.358302 0.000000 16 H 4.790941 4.483723 4.940121 3.055738 2.893344 17 H 4.889387 4.953602 5.619600 2.471709 2.889318 18 H 4.502784 5.318382 5.241428 2.650729 4.481920 19 H 5.679575 6.081942 6.020187 3.807658 4.908400 20 H 4.806334 4.954152 4.420676 4.042615 4.805539 21 H 4.910031 5.637535 4.849886 4.200433 5.705398 16 17 18 19 20 16 H 0.000000 17 H 1.761063 0.000000 18 H 3.074788 2.496803 0.000000 19 H 2.488271 2.512629 1.760308 0.000000 20 H 2.633512 3.805515 3.064315 2.488305 0.000000 21 H 3.813338 4.332680 2.487876 2.527717 1.761223 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357734 0.020031 -0.336311 2 6 0 -1.850662 -1.281345 0.297079 3 6 0 -0.376319 -1.530746 -0.061049 4 6 0 0.499626 -0.338847 0.337579 5 6 0 0.022636 0.986101 -0.280581 6 6 0 -1.467003 1.204534 0.066034 7 1 0 -1.812185 2.125403 -0.420627 8 1 0 -1.560446 1.374227 1.149426 9 1 0 0.107985 0.883833 -1.372538 10 6 0 0.866689 2.188917 0.160940 11 1 0 0.845279 2.303730 1.252213 12 1 0 1.912704 2.091405 -0.144738 13 1 0 0.476251 3.114619 -0.277924 14 1 0 0.505178 -0.238895 1.429073 15 17 0 2.232510 -0.693414 -0.110838 16 1 0 -0.280062 -1.690020 -1.142923 17 1 0 -0.005666 -2.439754 0.426774 18 1 0 -1.958085 -1.217244 1.389870 19 1 0 -2.458407 -2.135804 -0.025972 20 1 0 -2.347969 -0.084935 -1.430749 21 1 0 -3.400641 0.209612 -0.049797 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3853429 1.3395614 0.9143551 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 471.0296863320 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509387/Gau-30030.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999990 -0.000385 0.000120 0.004341 Ang= -0.50 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.794541136 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0057 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 0.001011332 -0.000427467 -0.000330078 2 6 -0.000369554 0.000815657 -0.000233255 3 6 0.000994020 -0.000729584 0.000729662 4 6 -0.007626994 0.000439301 -0.002130409 5 6 0.003074526 0.000255104 -0.000840782 6 6 -0.001610126 -0.000539084 0.000902495 7 1 0.000256056 0.000072941 -0.000002624 8 1 0.000108925 0.000329928 -0.000135761 9 1 -0.000239231 -0.000346733 -0.000058202 10 6 0.000493415 0.000481414 -0.000797082 11 1 -0.000264022 0.000143276 -0.000034425 12 1 -0.000790326 -0.000595809 0.000558492 13 1 -0.000560058 -0.000192825 0.000048580 14 1 0.001213377 0.000344147 0.000682750 15 17 0.003490753 -0.000327355 0.001863409 16 1 -0.000018657 -0.000259072 -0.000127101 17 1 0.000004107 0.000275315 -0.000470744 18 1 0.000013744 -0.000102384 0.000396078 19 1 0.000387622 0.000060320 -0.000041945 20 1 -0.000176919 -0.000232532 -0.000284994 21 1 0.000608009 0.000535440 0.000305935 ------------------------------------------------------------------- Cartesian Forces: Max 0.007626994 RMS 0.001283154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003936740 RMS 0.000476915 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.60D-03 DEPred=-3.61D-03 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 5.0454D-01 6.2170D-01 Trust test= 9.96D-01 RLast= 2.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00458 0.00474 0.00580 0.01825 Eigenvalues --- 0.01887 0.03518 0.03661 0.04025 0.04242 Eigenvalues --- 0.04459 0.04709 0.04802 0.04823 0.05320 Eigenvalues --- 0.05440 0.05487 0.05580 0.05983 0.06512 Eigenvalues --- 0.08004 0.08032 0.08109 0.08303 0.08375 Eigenvalues --- 0.08797 0.10226 0.12030 0.13116 0.15390 Eigenvalues --- 0.15877 0.16000 0.16013 0.17282 0.17468 Eigenvalues --- 0.20861 0.24271 0.27161 0.27283 0.27691 Eigenvalues --- 0.28490 0.28758 0.28794 0.28833 0.31702 Eigenvalues --- 0.31816 0.31891 0.31900 0.31938 0.31959 Eigenvalues --- 0.31962 0.31991 0.32017 0.32120 0.32159 Eigenvalues --- 0.32190 0.33425 RFO step: Lambda=-2.24775383D-04 EMin= 2.39566984D-03 Quartic linear search produced a step of 0.02533. Iteration 1 RMS(Cart)= 0.00650878 RMS(Int)= 0.00004153 Iteration 2 RMS(Cart)= 0.00004252 RMS(Int)= 0.00001523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89806 -0.00002 -0.00001 0.00033 0.00031 2.89837 R2 2.90203 -0.00076 0.00005 -0.00267 -0.00262 2.89940 R3 2.07776 0.00022 -0.00079 0.00055 -0.00024 2.07752 R4 2.07499 -0.00066 -0.00089 -0.00231 -0.00320 2.07179 R5 2.90560 -0.00047 0.00014 -0.00197 -0.00182 2.90378 R6 2.07856 0.00005 -0.00078 -0.00000 -0.00078 2.07778 R7 2.07338 -0.00025 -0.00094 -0.00099 -0.00192 2.07146 R8 2.89493 -0.00047 -0.00027 -0.00173 -0.00200 2.89293 R9 2.07447 0.00024 -0.00088 0.00061 -0.00027 2.07420 R10 2.07151 -0.00046 -0.00099 -0.00168 -0.00267 2.06884 R11 2.90621 0.00068 -0.00019 0.00201 0.00182 2.90803 R12 2.07128 0.00005 -0.00093 -0.00002 -0.00095 2.07033 R13 3.44826 0.00394 0.00086 0.01592 0.01678 3.46504 R14 2.91954 0.00005 0.00017 0.00057 0.00074 2.92028 R15 2.07880 0.00019 -0.00085 0.00045 -0.00040 2.07840 R16 2.89944 -0.00059 -0.00026 -0.00217 -0.00243 2.89701 R17 2.07353 0.00000 -0.00091 -0.00017 -0.00108 2.07245 R18 2.07978 0.00019 -0.00072 0.00048 -0.00025 2.07954 R19 2.07398 0.00022 -0.00079 0.00054 -0.00025 2.07374 R20 2.06759 -0.00062 -0.00092 -0.00215 -0.00308 2.06451 R21 2.07179 -0.00003 -0.00086 -0.00026 -0.00112 2.07067 A1 1.93322 0.00022 0.00009 0.00100 0.00107 1.93428 A2 1.90409 0.00010 -0.00025 0.00469 0.00443 1.90852 A3 1.93134 -0.00009 0.00035 -0.00356 -0.00323 1.92812 A4 1.90633 0.00008 -0.00016 0.00352 0.00334 1.90967 A5 1.92769 -0.00039 0.00021 -0.00627 -0.00607 1.92162 A6 1.85944 0.00008 -0.00025 0.00087 0.00063 1.86007 A7 1.93745 0.00004 0.00027 -0.00094 -0.00068 1.93677 A8 1.90560 0.00023 -0.00021 0.00495 0.00475 1.91035 A9 1.93489 0.00006 0.00041 -0.00062 -0.00022 1.93466 A10 1.91188 -0.00014 -0.00003 -0.00023 -0.00027 1.91161 A11 1.91371 -0.00019 -0.00017 -0.00328 -0.00345 1.91026 A12 1.85857 0.00000 -0.00029 0.00022 -0.00007 1.85849 A13 1.94064 -0.00048 0.00002 -0.00322 -0.00320 1.93744 A14 1.91469 0.00017 0.00036 0.00027 0.00063 1.91532 A15 1.93379 0.00007 0.00070 0.00050 0.00119 1.93498 A16 1.89568 0.00020 -0.00054 0.00216 0.00162 1.89730 A17 1.91351 0.00005 -0.00033 -0.00166 -0.00199 1.91152 A18 1.86357 0.00001 -0.00023 0.00221 0.00197 1.86554 A19 1.96965 0.00034 0.00052 0.00151 0.00198 1.97163 A20 1.91025 0.00030 0.00003 0.00954 0.00949 1.91974 A21 1.90486 -0.00085 0.00013 -0.01002 -0.00989 1.89497 A22 1.89999 0.00033 -0.00028 0.00947 0.00910 1.90909 A23 1.94247 0.00018 -0.00013 -0.00195 -0.00210 1.94037 A24 1.83136 -0.00034 -0.00032 -0.00891 -0.00919 1.82217 A25 1.90782 -0.00061 -0.00026 -0.00747 -0.00772 1.90010 A26 1.87008 -0.00001 -0.00065 0.00198 0.00131 1.87139 A27 1.97045 0.00071 0.00010 0.00469 0.00475 1.97520 A28 1.88668 0.00012 0.00009 -0.00026 -0.00018 1.88650 A29 1.93373 -0.00024 0.00066 -0.00375 -0.00308 1.93066 A30 1.89214 0.00003 0.00003 0.00498 0.00500 1.89714 A31 1.97297 -0.00005 0.00053 0.00069 0.00121 1.97418 A32 1.92693 0.00004 0.00052 0.00043 0.00095 1.92789 A33 1.90455 0.00031 -0.00001 0.00343 0.00343 1.90797 A34 1.89914 -0.00014 -0.00053 -0.00323 -0.00376 1.89537 A35 1.90129 -0.00012 -0.00022 -0.00066 -0.00089 1.90041 A36 1.85510 -0.00005 -0.00033 -0.00078 -0.00112 1.85398 A37 1.93629 0.00013 -0.00012 0.00031 0.00019 1.93647 A38 1.95591 -0.00111 -0.00004 -0.00691 -0.00696 1.94895 A39 1.92924 -0.00041 -0.00025 -0.00237 -0.00263 1.92661 A40 1.88154 0.00047 -0.00001 0.00245 0.00244 1.88398 A41 1.87837 0.00010 -0.00004 0.00022 0.00018 1.87855 A42 1.87957 0.00091 0.00049 0.00685 0.00733 1.88690 D1 -0.96487 -0.00028 0.00082 0.00092 0.00174 -0.96313 D2 1.14459 -0.00028 0.00081 0.00328 0.00410 1.14869 D3 -3.09637 -0.00010 0.00057 0.00618 0.00676 -3.08961 D4 1.13407 0.00002 0.00050 0.00890 0.00941 1.14349 D5 -3.03965 0.00003 0.00050 0.01126 0.01177 -3.02788 D6 -0.99743 0.00020 0.00026 0.01416 0.01443 -0.98300 D7 -3.10880 0.00012 0.00026 0.01070 0.01096 -3.09784 D8 -0.99934 0.00013 0.00025 0.01306 0.01331 -0.98603 D9 1.04289 0.00030 0.00002 0.01596 0.01597 1.05886 D10 0.97212 0.00021 -0.00068 0.00229 0.00160 0.97372 D11 3.10403 0.00003 -0.00063 -0.00109 -0.00172 3.10231 D12 -1.14638 0.00018 -0.00074 0.00023 -0.00051 -1.14689 D13 -1.12549 -0.00010 -0.00032 -0.00640 -0.00672 -1.13221 D14 1.00642 -0.00028 -0.00027 -0.00978 -0.01005 0.99637 D15 3.03920 -0.00013 -0.00037 -0.00846 -0.00884 3.03036 D16 3.11817 -0.00002 -0.00004 -0.00591 -0.00594 3.11222 D17 -1.03311 -0.00020 0.00001 -0.00929 -0.00927 -1.04238 D18 0.99967 -0.00005 -0.00010 -0.00797 -0.00806 0.99161 D19 0.96827 0.00011 -0.00057 0.00080 0.00023 0.96850 D20 -1.12898 0.00005 -0.00015 -0.00002 -0.00016 -1.12914 D21 3.10096 -0.00011 -0.00049 -0.00320 -0.00370 3.09726 D22 -1.13748 -0.00011 -0.00047 -0.00463 -0.00509 -1.14257 D23 3.04845 -0.00017 -0.00004 -0.00544 -0.00548 3.04297 D24 0.99520 -0.00033 -0.00038 -0.00863 -0.00901 0.98619 D25 3.11205 0.00007 0.00000 -0.00287 -0.00287 3.10918 D26 1.01480 0.00002 0.00043 -0.00369 -0.00326 1.01154 D27 -1.03845 -0.00014 0.00009 -0.00688 -0.00679 -1.04525 D28 -0.97253 -0.00053 0.00017 -0.00902 -0.00886 -0.98140 D29 1.14613 0.00033 0.00019 0.01083 0.01104 1.15717 D30 3.14131 -0.00038 -0.00011 -0.00008 -0.00021 3.14110 D31 1.13594 -0.00048 0.00028 -0.00929 -0.00902 1.12692 D32 -3.02858 0.00038 0.00029 0.01057 0.01088 -3.01770 D33 -1.03340 -0.00033 -0.00001 -0.00035 -0.00037 -1.03377 D34 -3.11693 -0.00033 -0.00051 -0.00633 -0.00685 -3.12378 D35 -0.99827 0.00053 -0.00049 0.01352 0.01305 -0.98521 D36 0.99692 -0.00018 -0.00079 0.00261 0.00180 0.99872 D37 0.94221 0.00045 -0.00032 0.00887 0.00857 0.95078 D38 -1.09827 0.00063 0.00008 0.01200 0.01209 -1.08617 D39 3.10302 0.00018 0.00041 0.00177 0.00219 3.10521 D40 -1.18226 -0.00039 -0.00051 -0.01094 -0.01146 -1.19372 D41 3.06045 -0.00020 -0.00011 -0.00781 -0.00794 3.05251 D42 0.97855 -0.00065 0.00022 -0.01804 -0.01784 0.96071 D43 3.09078 -0.00027 0.00013 -0.00465 -0.00451 3.08627 D44 1.05030 -0.00008 0.00053 -0.00152 -0.00099 1.04931 D45 -1.03160 -0.00053 0.00086 -0.01175 -0.01089 -1.04249 D46 -0.94492 0.00001 0.00060 -0.00424 -0.00364 -0.94856 D47 -3.09231 0.00009 -0.00005 -0.00291 -0.00295 -3.09526 D48 1.17542 0.00029 0.00077 0.00012 0.00089 1.17631 D49 1.08504 -0.00027 -0.00027 -0.00604 -0.00632 1.07872 D50 -1.06236 -0.00019 -0.00091 -0.00471 -0.00562 -1.06798 D51 -3.07781 0.00001 -0.00009 -0.00168 -0.00178 -3.07960 D52 -3.12720 -0.00030 0.00020 -0.00232 -0.00213 -3.12934 D53 1.00858 -0.00022 -0.00045 -0.00099 -0.00144 1.00715 D54 -1.00687 -0.00002 0.00037 0.00204 0.00240 -1.00447 D55 -1.03049 0.00027 -0.00064 -0.00520 -0.00584 -1.03633 D56 1.07362 0.00020 -0.00076 -0.00658 -0.00734 1.06628 D57 -3.11284 0.00033 -0.00035 -0.00414 -0.00448 -3.11731 D58 1.11596 -0.00019 -0.00042 -0.01436 -0.01478 1.10118 D59 -3.06311 -0.00026 -0.00055 -0.01574 -0.01629 -3.07939 D60 -0.96638 -0.00013 -0.00013 -0.01330 -0.01343 -0.97980 D61 -3.09959 -0.00017 0.00009 -0.01382 -0.01375 -3.11334 D62 -0.99547 -0.00024 -0.00004 -0.01520 -0.01525 -1.01072 D63 1.10125 -0.00011 0.00038 -0.01276 -0.01239 1.08886 Item Value Threshold Converged? Maximum Force 0.003937 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.030869 0.001800 NO RMS Displacement 0.006511 0.001200 NO Predicted change in Energy=-1.161802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022371 0.005476 -0.000554 2 6 0 -0.004790 -0.014118 1.532969 3 6 0 1.436121 -0.000030 2.066598 4 6 0 2.214596 1.196353 1.513235 5 6 0 2.229207 1.243769 -0.024828 6 6 0 0.772862 1.201599 -0.539965 7 1 0 0.789996 1.187466 -1.636434 8 1 0 0.266154 2.135148 -0.252377 9 1 0 2.741307 0.335129 -0.373795 10 6 0 2.964270 2.467536 -0.583634 11 1 0 2.499572 3.398027 -0.233675 12 1 0 4.013814 2.480774 -0.280618 13 1 0 2.925848 2.468749 -1.678711 14 1 0 1.792804 2.129838 1.901793 15 17 0 3.917838 1.148725 2.190628 16 1 0 1.950632 -0.922847 1.769182 17 1 0 1.446403 0.031300 3.160886 18 1 0 -0.547378 0.861852 1.916650 19 1 0 -0.527944 -0.897155 1.917858 20 1 0 0.417004 -0.927371 -0.381836 21 1 0 -1.053355 0.040189 -0.371812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533749 0.000000 3 C 2.529890 1.536614 0.000000 4 C 2.951909 2.528103 1.530871 0.000000 5 C 2.569739 2.999959 2.559314 1.538863 0.000000 6 C 1.534297 2.525820 2.945844 2.508836 1.545344 7 H 2.175579 3.481466 3.942090 3.456874 2.161428 8 H 2.163831 2.807172 3.362358 2.791979 2.167929 9 H 2.808184 3.361365 2.787717 2.140097 1.099841 10 C 3.914300 4.410661 3.930375 2.564133 1.533032 11 H 4.233668 4.586458 4.238983 2.824939 2.181179 12 H 4.743029 5.065843 4.278821 2.846899 2.186420 13 H 4.192364 5.006811 4.726679 3.509044 2.172835 14 H 3.380340 2.822042 2.165807 1.095573 2.165049 15 Cl 4.651187 4.143878 2.737506 1.833620 2.787248 16 H 2.808289 2.169161 1.097620 2.150859 2.826712 17 H 3.486067 2.181315 1.094784 2.159218 3.497376 18 H 2.164413 1.099516 2.167854 2.811251 3.409491 19 H 2.179599 1.096168 2.164372 3.473906 3.994930 20 H 1.099377 2.162966 2.809518 3.366427 2.850505 21 H 1.096342 2.175001 3.484961 3.945836 3.513434 6 7 8 9 10 6 C 0.000000 7 H 1.096693 0.000000 8 H 1.100443 1.757306 0.000000 9 H 2.157119 2.475551 3.062874 0.000000 10 C 2.531161 2.733941 2.738620 2.154275 0.000000 11 H 2.810630 3.126813 2.565807 3.075616 1.097374 12 H 3.493898 3.728791 3.763670 2.496346 1.092491 13 H 2.745498 2.491051 3.036394 2.507827 1.095752 14 H 2.804299 3.796411 2.640291 3.049416 2.768342 15 Cl 4.165311 4.942803 4.502899 2.936397 3.216377 16 H 3.351503 4.171177 4.034290 2.607685 4.249459 17 H 3.939487 4.978139 4.179656 3.776647 4.718113 18 H 2.809523 3.810381 2.643444 4.042156 4.600143 19 H 3.483928 4.326153 3.812529 4.178301 5.456571 20 H 2.164290 2.487101 3.068964 2.645062 4.249079 21 H 2.170763 2.512659 2.478754 3.806107 4.698743 11 12 13 14 15 11 H 0.000000 12 H 1.771013 0.000000 13 H 1.770141 1.771576 0.000000 14 H 2.582257 3.133522 3.770764 0.000000 15 Cl 3.598345 2.809026 4.206934 2.358342 0.000000 16 H 4.794030 4.476945 4.933755 3.059637 2.887720 17 H 4.895617 4.943225 5.617082 2.471674 2.880630 18 H 4.509988 5.315390 5.250909 2.661665 4.482802 19 H 5.678339 6.072171 6.016086 3.814291 4.901531 20 H 4.802927 4.956080 4.416991 4.056392 4.814933 21 H 4.890547 5.625031 4.841481 4.199587 5.701553 16 17 18 19 20 16 H 0.000000 17 H 1.761102 0.000000 18 H 3.073589 2.492609 0.000000 19 H 2.483164 2.511014 1.759114 0.000000 20 H 2.641763 3.811770 3.068288 2.486450 0.000000 21 H 3.812509 4.327681 2.483587 2.529280 1.760178 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355699 0.008563 -0.336246 2 6 0 -1.842241 -1.291331 0.295438 3 6 0 -0.366920 -1.530763 -0.061328 4 6 0 0.496721 -0.333031 0.342561 5 6 0 0.018754 0.989682 -0.282002 6 6 0 -1.472480 1.196764 0.066460 7 1 0 -1.820998 2.115742 -0.420110 8 1 0 -1.564680 1.368312 1.149532 9 1 0 0.102844 0.883559 -1.373477 10 6 0 0.849455 2.200121 0.159539 11 1 0 0.814631 2.323441 1.249406 12 1 0 1.896804 2.099459 -0.134509 13 1 0 0.455845 3.118081 -0.291120 14 1 0 0.514023 -0.234638 1.433569 15 17 0 2.237399 -0.688742 -0.110950 16 1 0 -0.267831 -1.687354 -1.143192 17 1 0 0.010503 -2.435105 0.426801 18 1 0 -1.951783 -1.235732 1.388070 19 1 0 -2.441149 -2.148285 -0.033989 20 1 0 -2.354612 -0.093153 -1.430907 21 1 0 -3.394921 0.194264 -0.040448 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3776085 1.3402025 0.9136572 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.8639843633 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509387/Gau-30030.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.000169 0.000101 -0.002531 Ang= 0.29 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.794677229 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0057 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 0.000313812 0.000316116 0.000121985 2 6 0.000059096 0.000032042 -0.000241766 3 6 0.000466278 0.000303223 -0.000097880 4 6 -0.002829052 -0.000436735 -0.001657107 5 6 0.000655852 0.000496985 0.000696934 6 6 -0.000460456 -0.000476306 0.000344577 7 1 -0.000077665 -0.000042932 -0.000481127 8 1 -0.000083232 0.000174766 0.000082604 9 1 0.000046359 -0.000151736 0.000039617 10 6 -0.000015136 -0.000147037 0.000006065 11 1 -0.000178994 0.000172328 0.000077382 12 1 0.000450617 -0.000011031 0.000194710 13 1 -0.000047469 -0.000039156 -0.000248365 14 1 0.000312168 0.000122353 0.000155861 15 17 0.002192909 0.000102966 0.000825417 16 1 0.000101035 -0.000116026 -0.000141146 17 1 -0.000072950 0.000042151 0.000382041 18 1 -0.000122506 0.000165850 0.000007177 19 1 -0.000267843 -0.000408837 0.000059588 20 1 0.000070858 -0.000146956 0.000011695 21 1 -0.000513680 0.000047973 -0.000138260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002829052 RMS 0.000568954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002339396 RMS 0.000258184 Search for a local minimum. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.36D-04 DEPred=-1.16D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.58D-02 DXNew= 8.4853D-01 2.2739D-01 Trust test= 1.17D+00 RLast= 7.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00236 0.00457 0.00474 0.00574 0.01811 Eigenvalues --- 0.01889 0.03557 0.03622 0.03890 0.04228 Eigenvalues --- 0.04394 0.04618 0.04801 0.04820 0.05358 Eigenvalues --- 0.05404 0.05507 0.05607 0.06021 0.06591 Eigenvalues --- 0.08021 0.08061 0.08124 0.08307 0.08423 Eigenvalues --- 0.08738 0.10384 0.12023 0.13035 0.14874 Eigenvalues --- 0.15600 0.16003 0.16031 0.17109 0.17662 Eigenvalues --- 0.19579 0.21468 0.27160 0.27439 0.27762 Eigenvalues --- 0.28535 0.28762 0.28813 0.29620 0.31813 Eigenvalues --- 0.31885 0.31899 0.31925 0.31958 0.31962 Eigenvalues --- 0.31990 0.32006 0.32116 0.32131 0.32168 Eigenvalues --- 0.32746 0.35758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.50828631D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50616 -0.50616 Iteration 1 RMS(Cart)= 0.00493094 RMS(Int)= 0.00002286 Iteration 2 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000983 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89837 -0.00010 0.00016 -0.00010 0.00005 2.89842 R2 2.89940 -0.00011 -0.00133 0.00063 -0.00070 2.89870 R3 2.07752 0.00015 -0.00012 0.00034 0.00021 2.07774 R4 2.07179 0.00053 -0.00162 0.00270 0.00108 2.07287 R5 2.90378 0.00039 -0.00092 0.00252 0.00160 2.90538 R6 2.07778 0.00020 -0.00039 0.00069 0.00030 2.07808 R7 2.07146 0.00048 -0.00097 0.00208 0.00111 2.07256 R8 2.89293 -0.00010 -0.00101 -0.00017 -0.00118 2.89174 R9 2.07420 0.00018 -0.00014 0.00044 0.00031 2.07451 R10 2.06884 0.00038 -0.00135 0.00193 0.00057 2.06942 R11 2.90803 -0.00060 0.00092 -0.00368 -0.00275 2.90528 R12 2.07033 0.00004 -0.00048 0.00008 -0.00040 2.06994 R13 3.46504 0.00234 0.00849 0.00629 0.01479 3.47982 R14 2.92028 0.00071 0.00037 0.00268 0.00306 2.92333 R15 2.07840 0.00013 -0.00020 0.00031 0.00011 2.07851 R16 2.89701 0.00007 -0.00123 0.00096 -0.00027 2.89674 R17 2.07245 0.00048 -0.00055 0.00183 0.00128 2.07373 R18 2.07954 0.00021 -0.00013 0.00059 0.00047 2.08000 R19 2.07374 0.00025 -0.00013 0.00071 0.00058 2.07432 R20 2.06451 0.00049 -0.00156 0.00246 0.00090 2.06541 R21 2.07067 0.00025 -0.00057 0.00097 0.00041 2.07108 A1 1.93428 -0.00004 0.00054 0.00080 0.00133 1.93561 A2 1.90852 -0.00003 0.00224 -0.00259 -0.00035 1.90817 A3 1.92812 -0.00000 -0.00163 0.00077 -0.00086 1.92726 A4 1.90967 0.00001 0.00169 -0.00125 0.00044 1.91011 A5 1.92162 0.00005 -0.00307 0.00214 -0.00093 1.92068 A6 1.86007 0.00002 0.00032 0.00003 0.00035 1.86042 A7 1.93677 -0.00004 -0.00035 0.00123 0.00088 1.93765 A8 1.91035 -0.00003 0.00240 -0.00263 -0.00022 1.91013 A9 1.93466 -0.00005 -0.00011 -0.00084 -0.00095 1.93371 A10 1.91161 0.00001 -0.00013 0.00009 -0.00004 1.91157 A11 1.91026 0.00011 -0.00175 0.00200 0.00025 1.91051 A12 1.85849 0.00001 -0.00004 0.00009 0.00005 1.85854 A13 1.93744 0.00004 -0.00162 0.00137 -0.00026 1.93718 A14 1.91532 0.00001 0.00032 -0.00042 -0.00010 1.91522 A15 1.93498 -0.00006 0.00060 -0.00053 0.00007 1.93505 A16 1.89730 -0.00008 0.00082 -0.00178 -0.00096 1.89634 A17 1.91152 0.00004 -0.00101 0.00108 0.00007 1.91159 A18 1.86554 0.00005 0.00100 0.00021 0.00120 1.86675 A19 1.97163 0.00014 0.00100 0.00047 0.00144 1.97308 A20 1.91974 0.00004 0.00480 -0.00075 0.00400 1.92374 A21 1.89497 0.00008 -0.00501 0.00374 -0.00126 1.89370 A22 1.90909 0.00004 0.00461 -0.00144 0.00311 1.91220 A23 1.94037 -0.00019 -0.00106 -0.00106 -0.00213 1.93824 A24 1.82217 -0.00013 -0.00465 -0.00106 -0.00569 1.81648 A25 1.90010 -0.00012 -0.00391 0.00101 -0.00290 1.89721 A26 1.87139 -0.00002 0.00066 -0.00227 -0.00162 1.86977 A27 1.97520 -0.00001 0.00240 -0.00102 0.00136 1.97656 A28 1.88650 -0.00001 -0.00009 -0.00005 -0.00014 1.88636 A29 1.93066 0.00018 -0.00156 0.00373 0.00218 1.93284 A30 1.89714 -0.00004 0.00253 -0.00157 0.00095 1.89810 A31 1.97418 0.00009 0.00061 0.00072 0.00132 1.97550 A32 1.92789 -0.00009 0.00048 -0.00087 -0.00039 1.92749 A33 1.90797 -0.00002 0.00173 -0.00151 0.00023 1.90820 A34 1.89537 0.00005 -0.00190 0.00198 0.00008 1.89545 A35 1.90041 -0.00006 -0.00045 -0.00053 -0.00098 1.89942 A36 1.85398 0.00002 -0.00057 0.00020 -0.00038 1.85360 A37 1.93647 -0.00009 0.00009 -0.00091 -0.00082 1.93566 A38 1.94895 -0.00003 -0.00352 0.00211 -0.00142 1.94753 A39 1.92661 -0.00005 -0.00133 0.00033 -0.00100 1.92561 A40 1.88398 0.00006 0.00123 -0.00030 0.00093 1.88491 A41 1.87855 0.00005 0.00009 0.00001 0.00011 1.87866 A42 1.88690 0.00007 0.00371 -0.00134 0.00237 1.88927 D1 -0.96313 0.00010 0.00088 0.00484 0.00573 -0.95740 D2 1.14869 0.00005 0.00207 0.00402 0.00609 1.15478 D3 -3.08961 0.00001 0.00342 0.00204 0.00546 -3.08415 D4 1.14349 0.00006 0.00477 0.00212 0.00688 1.15037 D5 -3.02788 0.00002 0.00596 0.00129 0.00725 -3.02063 D6 -0.98300 -0.00002 0.00730 -0.00069 0.00661 -0.97638 D7 -3.09784 0.00006 0.00555 0.00105 0.00660 -3.09124 D8 -0.98603 0.00002 0.00674 0.00023 0.00696 -0.97906 D9 1.05886 -0.00002 0.00808 -0.00176 0.00633 1.06519 D10 0.97372 -0.00006 0.00081 -0.00370 -0.00289 0.97083 D11 3.10231 0.00001 -0.00087 -0.00127 -0.00214 3.10017 D12 -1.14689 -0.00003 -0.00026 -0.00243 -0.00269 -1.14958 D13 -1.13221 0.00000 -0.00340 -0.00018 -0.00358 -1.13579 D14 0.99637 0.00007 -0.00509 0.00225 -0.00283 0.99354 D15 3.03036 0.00003 -0.00447 0.00109 -0.00338 3.02698 D16 3.11222 -0.00005 -0.00301 -0.00072 -0.00373 3.10850 D17 -1.04238 0.00002 -0.00469 0.00171 -0.00298 -1.04535 D18 0.99161 -0.00002 -0.00408 0.00055 -0.00352 0.98809 D19 0.96850 -0.00007 0.00012 -0.00384 -0.00372 0.96478 D20 -1.12914 0.00000 -0.00008 -0.00222 -0.00230 -1.13144 D21 3.09726 -0.00003 -0.00187 -0.00189 -0.00376 3.09350 D22 -1.14257 -0.00000 -0.00258 -0.00141 -0.00398 -1.14656 D23 3.04297 0.00007 -0.00277 0.00021 -0.00256 3.04041 D24 0.98619 0.00004 -0.00456 0.00054 -0.00402 0.98216 D25 3.10918 -0.00008 -0.00145 -0.00272 -0.00417 3.10501 D26 1.01154 -0.00001 -0.00165 -0.00109 -0.00274 1.00879 D27 -1.04525 -0.00004 -0.00344 -0.00076 -0.00420 -1.04945 D28 -0.98140 -0.00009 -0.00449 0.00172 -0.00278 -0.98417 D29 1.15717 0.00008 0.00559 -0.00036 0.00524 1.16241 D30 3.14110 -0.00000 -0.00011 0.00001 -0.00011 3.14099 D31 1.12692 -0.00011 -0.00457 0.00089 -0.00368 1.12324 D32 -3.01770 0.00007 0.00551 -0.00119 0.00433 -3.01337 D33 -1.03377 -0.00002 -0.00019 -0.00081 -0.00101 -1.03478 D34 -3.12378 -0.00007 -0.00347 0.00074 -0.00274 -3.12652 D35 -0.98521 0.00010 0.00661 -0.00135 0.00527 -0.97994 D36 0.99872 0.00002 0.00091 -0.00097 -0.00007 0.99865 D37 0.95078 -0.00003 0.00434 -0.00045 0.00390 0.95468 D38 -1.08617 0.00005 0.00612 0.00031 0.00643 -1.07974 D39 3.10521 0.00012 0.00111 0.00440 0.00551 3.11072 D40 -1.19372 -0.00020 -0.00580 0.00124 -0.00457 -1.19829 D41 3.05251 -0.00012 -0.00402 0.00200 -0.00203 3.05048 D42 0.96071 -0.00006 -0.00903 0.00610 -0.00295 0.95776 D43 3.08627 0.00004 -0.00228 0.00398 0.00170 3.08797 D44 1.04931 0.00012 -0.00050 0.00474 0.00424 1.05355 D45 -1.04249 0.00019 -0.00551 0.00883 0.00332 -1.03917 D46 -0.94856 0.00004 -0.00184 0.00103 -0.00082 -0.94938 D47 -3.09526 0.00005 -0.00149 0.00022 -0.00127 -3.09653 D48 1.17631 0.00003 0.00045 -0.00080 -0.00035 1.17596 D49 1.07872 -0.00005 -0.00320 -0.00115 -0.00435 1.07437 D50 -1.06798 -0.00003 -0.00285 -0.00196 -0.00480 -1.07278 D51 -3.07960 -0.00005 -0.00090 -0.00297 -0.00388 -3.08347 D52 -3.12934 0.00001 -0.00108 -0.00092 -0.00200 -3.13134 D53 1.00715 0.00002 -0.00073 -0.00173 -0.00246 1.00469 D54 -1.00447 -0.00000 0.00122 -0.00274 -0.00153 -1.00600 D55 -1.03633 -0.00004 -0.00295 -0.00739 -0.01035 -1.04667 D56 1.06628 -0.00004 -0.00372 -0.00697 -0.01068 1.05560 D57 -3.11731 -0.00001 -0.00227 -0.00704 -0.00931 -3.12662 D58 1.10118 -0.00006 -0.00748 -0.00403 -0.01151 1.08967 D59 -3.07939 -0.00006 -0.00824 -0.00360 -0.01185 -3.09124 D60 -0.97980 -0.00003 -0.00680 -0.00368 -0.01047 -0.99028 D61 -3.11334 0.00001 -0.00696 -0.00284 -0.00981 -3.12314 D62 -1.01072 0.00001 -0.00772 -0.00242 -0.01014 -1.02087 D63 1.08886 0.00004 -0.00627 -0.00249 -0.00877 1.08010 Item Value Threshold Converged? Maximum Force 0.002339 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.022233 0.001800 NO RMS Displacement 0.004931 0.001200 NO Predicted change in Energy=-2.760680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025009 0.007048 -0.000509 2 6 0 -0.004901 -0.017545 1.532938 3 6 0 1.437121 0.000330 2.065889 4 6 0 2.211527 1.198227 1.511826 5 6 0 2.229246 1.244970 -0.024767 6 6 0 0.770927 1.202571 -0.539159 7 1 0 0.787002 1.189177 -1.636331 8 1 0 0.265209 2.136700 -0.250768 9 1 0 2.739852 0.334268 -0.370715 10 6 0 2.967092 2.466464 -0.584487 11 1 0 2.496485 3.398047 -0.244501 12 1 0 4.013829 2.482698 -0.270391 13 1 0 2.937613 2.460083 -1.680039 14 1 0 1.793902 2.132513 1.902364 15 17 0 3.922143 1.153440 2.192050 16 1 0 1.954223 -0.920738 1.766950 17 1 0 1.448137 0.031922 3.160466 18 1 0 -0.550696 0.855045 1.920204 19 1 0 -0.524744 -0.904499 1.914963 20 1 0 0.411005 -0.926104 -0.385214 21 1 0 -1.057375 0.045791 -0.369210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533776 0.000000 3 C 2.531376 1.537460 0.000000 4 C 2.950958 2.528062 1.530244 0.000000 5 C 2.571907 3.001966 2.558796 1.537406 0.000000 6 C 1.533927 2.526693 2.945415 2.506369 1.546962 7 H 2.175478 3.482464 3.942391 3.455466 2.163404 8 H 2.163856 2.809864 3.362195 2.788480 2.168801 9 H 2.808662 3.358770 2.783103 2.137642 1.099899 10 C 3.916941 4.414355 3.930283 2.563949 1.532889 11 H 4.232770 4.591568 4.243187 2.829328 2.180697 12 H 4.744880 5.064919 4.273147 2.841559 2.185644 13 H 4.197062 5.012010 4.725869 3.508202 2.172143 14 H 3.383336 2.827528 2.168003 1.095363 2.165893 15 Cl 4.658490 4.150579 2.742428 1.841444 2.790798 16 H 2.811059 2.169950 1.097782 2.149722 2.824213 17 H 3.487483 2.182341 1.095088 2.158945 3.496760 18 H 2.164390 1.099673 2.168681 2.813258 3.415118 19 H 2.179377 1.096753 2.165735 3.474357 3.995902 20 H 1.099490 2.162814 2.814089 3.369484 2.854730 21 H 1.096915 2.174829 3.486299 3.943618 3.515473 6 7 8 9 10 6 C 0.000000 7 H 1.097372 0.000000 8 H 1.100690 1.757798 0.000000 9 H 2.158469 2.479168 3.063822 0.000000 10 C 2.534289 2.736901 2.742313 2.154900 0.000000 11 H 2.807934 3.120678 2.563128 3.076020 1.097683 12 H 3.496767 3.735157 3.764605 2.499767 1.092968 13 H 2.752721 2.498447 3.047808 2.504501 1.095967 14 H 2.805763 3.798170 2.640625 3.048835 2.769897 15 Cl 4.170381 4.948422 4.506365 2.938812 3.216413 16 H 3.350636 4.170907 4.033841 2.600358 4.245974 17 H 3.939068 4.978514 4.179226 3.772158 4.717933 18 H 2.813526 3.814449 2.649804 4.043170 4.609228 19 H 3.484425 4.326181 3.816190 4.173302 5.459264 20 H 2.164370 2.486178 3.069218 2.648070 4.252389 21 H 2.170186 2.512897 2.476925 3.808169 4.701312 11 12 13 14 15 11 H 0.000000 12 H 1.772249 0.000000 13 H 1.770632 1.773657 0.000000 14 H 2.589253 3.125952 3.774783 0.000000 15 Cl 3.606597 2.799813 4.203532 2.360489 0.000000 16 H 4.794986 4.469464 4.927345 3.060454 2.890611 17 H 4.901391 4.935571 5.616493 2.472823 2.883806 18 H 4.520854 5.318162 5.263667 2.670090 4.491016 19 H 5.683574 6.070216 6.019332 3.820958 4.907819 20 H 4.802844 4.961195 4.418889 4.062087 4.826477 21 H 4.887033 5.627201 4.848402 4.200505 5.708111 16 17 18 19 20 16 H 0.000000 17 H 1.762263 0.000000 18 H 3.074331 2.492211 0.000000 19 H 2.483435 2.514045 1.759743 0.000000 20 H 2.648275 3.816452 3.067949 2.483325 0.000000 21 H 3.816684 4.328556 2.480531 2.530651 1.760959 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358688 0.010399 -0.333971 2 6 0 -1.845307 -1.292244 0.292152 3 6 0 -0.368400 -1.530077 -0.062762 4 6 0 0.492856 -0.332336 0.343809 5 6 0 0.018872 0.989766 -0.281494 6 6 0 -1.473702 1.196933 0.068358 7 1 0 -1.822577 2.117143 -0.417156 8 1 0 -1.564162 1.368045 1.151897 9 1 0 0.101642 0.880027 -1.372769 10 6 0 0.852208 2.199406 0.156769 11 1 0 0.809498 2.330623 1.245744 12 1 0 1.901370 2.089799 -0.129279 13 1 0 0.464913 3.115505 -0.303565 14 1 0 0.515149 -0.234903 1.434602 15 17 0 2.241511 -0.689208 -0.109804 16 1 0 -0.267381 -1.683917 -1.145007 17 1 0 0.009253 -2.434851 0.425070 18 1 0 -1.957208 -1.242062 1.384965 19 1 0 -2.444082 -2.147788 -0.043079 20 1 0 -2.362201 -0.088783 -1.428972 21 1 0 -3.396925 0.196605 -0.032952 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3786209 1.3364486 0.9118656 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.5442124246 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509387/Gau-30030.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000063 0.000072 0.000199 Ang= -0.03 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.794706778 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0057 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 0.000115939 0.000081275 0.000091267 2 6 0.000017247 0.000007626 -0.000005679 3 6 0.000294147 0.000266041 -0.000071055 4 6 -0.000581002 -0.000167650 -0.000536764 5 6 -0.000049350 -0.000008909 0.000558743 6 6 0.000143839 0.000068633 -0.000133936 7 1 -0.000043785 -0.000027895 -0.000063274 8 1 -0.000012408 0.000036833 0.000051697 9 1 0.000045649 -0.000043769 -0.000129139 10 6 -0.000256716 -0.000147772 0.000034552 11 1 0.000011391 0.000053721 0.000027368 12 1 0.000118556 0.000052831 -0.000104136 13 1 0.000099069 0.000047641 -0.000083006 14 1 0.000014098 0.000039852 0.000094751 15 17 0.000359619 -0.000044764 0.000199770 16 1 0.000001351 -0.000046151 -0.000011128 17 1 -0.000097171 -0.000067700 0.000128697 18 1 -0.000022144 0.000082342 0.000002537 19 1 -0.000047773 -0.000076548 0.000012949 20 1 0.000048527 -0.000050138 -0.000011900 21 1 -0.000159082 -0.000055498 -0.000052314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581002 RMS 0.000161365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409118 RMS 0.000063968 Search for a local minimum. Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.95D-05 DEPred=-2.76D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 8.4853D-01 1.4148D-01 Trust test= 1.07D+00 RLast= 4.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00246 0.00461 0.00487 0.00578 0.01805 Eigenvalues --- 0.01894 0.03522 0.03582 0.03792 0.04287 Eigenvalues --- 0.04334 0.04642 0.04821 0.04847 0.05379 Eigenvalues --- 0.05391 0.05528 0.05606 0.06018 0.06613 Eigenvalues --- 0.08030 0.08067 0.08145 0.08386 0.08463 Eigenvalues --- 0.08733 0.10374 0.12027 0.12750 0.14722 Eigenvalues --- 0.15715 0.16006 0.16027 0.16782 0.17435 Eigenvalues --- 0.19034 0.21232 0.27231 0.27491 0.27867 Eigenvalues --- 0.28541 0.28780 0.28815 0.29801 0.31816 Eigenvalues --- 0.31888 0.31902 0.31937 0.31961 0.31963 Eigenvalues --- 0.31990 0.32009 0.32093 0.32136 0.32164 Eigenvalues --- 0.32572 0.33423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.53993729D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62352 0.54740 -0.17091 Iteration 1 RMS(Cart)= 0.00141411 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89842 -0.00000 0.00003 -0.00014 -0.00011 2.89831 R2 2.89870 0.00003 -0.00018 0.00011 -0.00008 2.89862 R3 2.07774 0.00007 -0.00012 0.00029 0.00017 2.07791 R4 2.07287 0.00017 -0.00096 0.00139 0.00044 2.07331 R5 2.90538 0.00003 -0.00091 0.00105 0.00014 2.90552 R6 2.07808 0.00008 -0.00024 0.00044 0.00020 2.07828 R7 2.07256 0.00009 -0.00075 0.00101 0.00026 2.07282 R8 2.89174 -0.00019 0.00010 -0.00070 -0.00060 2.89115 R9 2.07451 0.00004 -0.00016 0.00028 0.00011 2.07462 R10 2.06942 0.00013 -0.00067 0.00098 0.00031 2.06972 R11 2.90528 -0.00018 0.00135 -0.00194 -0.00059 2.90469 R12 2.06994 0.00006 -0.00001 0.00012 0.00010 2.07004 R13 3.47982 0.00041 -0.00270 0.00537 0.00267 3.48250 R14 2.92333 -0.00004 -0.00102 0.00117 0.00015 2.92348 R15 2.07851 0.00010 -0.00011 0.00035 0.00025 2.07875 R16 2.89674 0.00004 -0.00031 0.00036 0.00004 2.89679 R17 2.07373 0.00006 -0.00067 0.00089 0.00022 2.07395 R18 2.08000 0.00005 -0.00022 0.00037 0.00015 2.08015 R19 2.07432 0.00005 -0.00026 0.00041 0.00015 2.07447 R20 2.06541 0.00008 -0.00087 0.00108 0.00021 2.06562 R21 2.07108 0.00008 -0.00034 0.00055 0.00020 2.07128 A1 1.93561 -0.00000 -0.00032 0.00020 -0.00012 1.93549 A2 1.90817 -0.00000 0.00089 -0.00100 -0.00011 1.90806 A3 1.92726 -0.00001 -0.00023 0.00022 -0.00001 1.92725 A4 1.91011 -0.00000 0.00041 -0.00046 -0.00006 1.91005 A5 1.92068 0.00003 -0.00069 0.00102 0.00034 1.92102 A6 1.86042 -0.00001 -0.00002 -0.00002 -0.00004 1.86038 A7 1.93765 -0.00001 -0.00045 0.00019 -0.00026 1.93739 A8 1.91013 -0.00001 0.00090 -0.00089 0.00000 1.91013 A9 1.93371 -0.00000 0.00032 -0.00043 -0.00011 1.93360 A10 1.91157 0.00002 -0.00003 0.00013 0.00010 1.91166 A11 1.91051 0.00000 -0.00068 0.00075 0.00006 1.91057 A12 1.85854 0.00001 -0.00003 0.00026 0.00023 1.85877 A13 1.93718 -0.00003 -0.00045 0.00031 -0.00014 1.93705 A14 1.91522 -0.00000 0.00015 -0.00037 -0.00022 1.91500 A15 1.93505 -0.00006 0.00018 -0.00069 -0.00051 1.93454 A16 1.89634 0.00000 0.00064 -0.00061 0.00002 1.89637 A17 1.91159 0.00010 -0.00037 0.00118 0.00081 1.91239 A18 1.86675 -0.00001 -0.00012 0.00017 0.00006 1.86681 A19 1.97308 0.00007 -0.00020 0.00100 0.00079 1.97386 A20 1.92374 -0.00004 0.00012 0.00012 0.00021 1.92395 A21 1.89370 -0.00010 -0.00121 0.00029 -0.00092 1.89278 A22 1.91220 0.00001 0.00039 0.00042 0.00078 1.91298 A23 1.93824 0.00004 0.00044 -0.00048 -0.00004 1.93820 A24 1.81648 -0.00000 0.00057 -0.00155 -0.00097 1.81551 A25 1.89721 0.00003 -0.00023 0.00035 0.00013 1.89733 A26 1.86977 0.00001 0.00084 -0.00019 0.00064 1.87041 A27 1.97656 0.00009 0.00030 0.00042 0.00071 1.97727 A28 1.88636 0.00000 0.00002 -0.00048 -0.00046 1.88590 A29 1.93284 -0.00011 -0.00135 0.00062 -0.00073 1.93211 A30 1.89810 -0.00002 0.00050 -0.00080 -0.00030 1.89779 A31 1.97550 -0.00006 -0.00029 0.00000 -0.00029 1.97521 A32 1.92749 -0.00001 0.00031 -0.00039 -0.00008 1.92741 A33 1.90820 0.00001 0.00050 -0.00052 -0.00002 1.90818 A34 1.89545 0.00006 -0.00067 0.00109 0.00042 1.89587 A35 1.89942 0.00001 0.00022 -0.00041 -0.00019 1.89923 A36 1.85360 0.00000 -0.00005 0.00025 0.00020 1.85380 A37 1.93566 -0.00000 0.00034 -0.00027 0.00007 1.93573 A38 1.94753 0.00013 -0.00066 0.00105 0.00039 1.94792 A39 1.92561 0.00010 -0.00007 0.00040 0.00033 1.92594 A40 1.88491 -0.00005 0.00007 -0.00013 -0.00007 1.88485 A41 1.87866 -0.00003 -0.00001 -0.00002 -0.00003 1.87863 A42 1.88927 -0.00015 0.00036 -0.00109 -0.00073 1.88854 D1 -0.95740 -0.00001 -0.00186 0.00079 -0.00107 -0.95847 D2 1.15478 -0.00000 -0.00159 0.00048 -0.00112 1.15366 D3 -3.08415 0.00000 -0.00090 -0.00000 -0.00090 -3.08505 D4 1.15037 -0.00002 -0.00098 -0.00031 -0.00129 1.14908 D5 -3.02063 -0.00001 -0.00072 -0.00062 -0.00134 -3.02197 D6 -0.97638 -0.00001 -0.00002 -0.00110 -0.00112 -0.97750 D7 -3.09124 -0.00003 -0.00061 -0.00080 -0.00141 -3.09266 D8 -0.97906 -0.00003 -0.00035 -0.00111 -0.00146 -0.98052 D9 1.06519 -0.00002 0.00035 -0.00159 -0.00124 1.06395 D10 0.97083 -0.00001 0.00136 -0.00064 0.00073 0.97156 D11 3.10017 0.00001 0.00051 0.00049 0.00100 3.10117 D12 -1.14958 0.00002 0.00093 0.00026 0.00118 -1.14840 D13 -1.13579 -0.00000 0.00020 0.00078 0.00098 -1.13482 D14 0.99354 0.00002 -0.00065 0.00190 0.00125 0.99479 D15 3.02698 0.00002 -0.00024 0.00167 0.00143 3.02841 D16 3.10850 -0.00001 0.00039 0.00048 0.00087 3.10936 D17 -1.04535 0.00001 -0.00046 0.00160 0.00114 -1.04421 D18 0.98809 0.00002 -0.00005 0.00137 0.00132 0.98941 D19 0.96478 -0.00002 0.00144 -0.00140 0.00004 0.96482 D20 -1.13144 -0.00001 0.00084 -0.00059 0.00024 -1.13120 D21 3.09350 0.00004 0.00078 -0.00016 0.00062 3.09412 D22 -1.14656 -0.00001 0.00063 -0.00049 0.00014 -1.14641 D23 3.04041 -0.00000 0.00003 0.00032 0.00034 3.04075 D24 0.98216 0.00005 -0.00003 0.00075 0.00072 0.98289 D25 3.10501 -0.00004 0.00108 -0.00130 -0.00022 3.10479 D26 1.00879 -0.00002 0.00048 -0.00050 -0.00002 1.00877 D27 -1.04945 0.00002 0.00042 -0.00006 0.00036 -1.04910 D28 -0.98417 -0.00000 -0.00047 0.00122 0.00075 -0.98342 D29 1.16241 0.00004 -0.00009 0.00257 0.00249 1.16489 D30 3.14099 -0.00004 0.00000 0.00094 0.00094 -3.14125 D31 1.12324 -0.00002 -0.00016 0.00057 0.00041 1.12364 D32 -3.01337 0.00003 0.00023 0.00191 0.00215 -3.01122 D33 -1.03478 -0.00005 0.00032 0.00029 0.00060 -1.03418 D34 -3.12652 0.00003 -0.00014 0.00108 0.00094 -3.12558 D35 -0.97994 0.00007 0.00025 0.00243 0.00268 -0.97726 D36 0.99865 -0.00000 0.00033 0.00080 0.00113 0.99978 D37 0.95468 0.00004 -0.00000 -0.00090 -0.00090 0.95378 D38 -1.07974 0.00002 -0.00035 -0.00041 -0.00077 -1.08051 D39 3.11072 -0.00002 -0.00170 0.00045 -0.00125 3.10947 D40 -1.19829 0.00003 -0.00024 -0.00207 -0.00231 -1.20060 D41 3.05048 0.00000 -0.00059 -0.00158 -0.00218 3.04830 D42 0.95776 -0.00004 -0.00194 -0.00072 -0.00266 0.95509 D43 3.08797 0.00000 -0.00141 -0.00016 -0.00157 3.08640 D44 1.05355 -0.00003 -0.00176 0.00033 -0.00143 1.05212 D45 -1.03917 -0.00006 -0.00311 0.00119 -0.00192 -1.04109 D46 -0.94938 0.00002 -0.00032 0.00080 0.00048 -0.94889 D47 -3.09653 0.00003 -0.00002 0.00051 0.00048 -3.09605 D48 1.17596 -0.00000 0.00028 -0.00015 0.00013 1.17609 D49 1.07437 0.00005 0.00056 0.00050 0.00106 1.07543 D50 -1.07278 0.00006 0.00085 0.00021 0.00106 -1.07172 D51 -3.08347 0.00002 0.00116 -0.00045 0.00070 -3.08277 D52 -3.13134 -0.00004 0.00039 -0.00040 -0.00002 -3.13135 D53 1.00469 -0.00003 0.00068 -0.00069 -0.00001 1.00468 D54 -1.00600 -0.00006 0.00099 -0.00136 -0.00037 -1.00637 D55 -1.04667 0.00002 0.00290 0.00046 0.00336 -1.04332 D56 1.05560 0.00004 0.00277 0.00081 0.00358 1.05918 D57 -3.12662 0.00000 0.00274 0.00040 0.00314 -3.12348 D58 1.08967 0.00004 0.00181 0.00169 0.00349 1.09317 D59 -3.09124 0.00006 0.00168 0.00204 0.00372 -3.08752 D60 -0.99028 0.00002 0.00165 0.00163 0.00328 -0.98700 D61 -3.12314 -0.00003 0.00134 0.00097 0.00231 -3.12083 D62 -1.02087 -0.00001 0.00121 0.00133 0.00254 -1.01833 D63 1.08010 -0.00005 0.00118 0.00091 0.00210 1.08219 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006538 0.001800 NO RMS Displacement 0.001414 0.001200 NO Predicted change in Energy=-2.182274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024274 0.006592 -0.000657 2 6 0 -0.005221 -0.016937 1.532762 3 6 0 1.436652 0.000755 2.066335 4 6 0 2.211409 1.197810 1.511815 5 6 0 2.229440 1.245053 -0.024449 6 6 0 0.771241 1.202306 -0.539385 7 1 0 0.787253 1.188767 -1.636672 8 1 0 0.265274 2.136352 -0.250858 9 1 0 2.740291 0.334673 -0.371298 10 6 0 2.966349 2.466930 -0.584632 11 1 0 2.497202 3.398411 -0.242099 12 1 0 4.014198 2.482455 -0.273838 13 1 0 2.934153 2.462209 -1.680224 14 1 0 1.795638 2.132531 1.903443 15 17 0 3.923196 1.150682 2.192762 16 1 0 1.953428 -0.920737 1.767919 17 1 0 1.446658 0.032477 3.161081 18 1 0 -0.550951 0.856242 1.919087 19 1 0 -0.525608 -0.903658 1.914985 20 1 0 0.412903 -0.926543 -0.384339 21 1 0 -1.056641 0.044039 -0.370180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533718 0.000000 3 C 2.531164 1.537534 0.000000 4 C 2.950398 2.527746 1.529929 0.000000 5 C 2.571688 3.001873 2.558939 1.537096 0.000000 6 C 1.533885 2.526508 2.945551 2.506297 1.547039 7 H 2.175467 3.482391 3.942759 3.455614 2.163870 8 H 2.163866 2.809114 3.361887 2.788426 2.168784 9 H 2.808528 3.359600 2.784426 2.137951 1.100029 10 C 3.916391 4.413976 3.930601 2.564311 1.532913 11 H 4.233270 4.590954 4.242370 2.828523 2.180830 12 H 4.744869 5.066211 4.275394 2.844102 2.186028 13 H 4.195627 5.010924 4.726306 3.508586 2.172482 14 H 3.384862 2.828553 2.167920 1.095418 2.166234 15 Cl 4.658599 4.151072 2.742484 1.842858 2.791727 16 H 2.810535 2.169898 1.097842 2.149508 2.824786 17 H 3.487247 2.182158 1.095251 2.159380 3.497240 18 H 2.164419 1.099777 2.168895 2.813036 3.414540 19 H 2.179352 1.096891 2.165949 3.474187 3.996080 20 H 1.099581 2.162750 2.813138 3.367922 2.853972 21 H 1.097147 2.174946 3.486401 3.943760 3.515721 6 7 8 9 10 6 C 0.000000 7 H 1.097487 0.000000 8 H 1.100768 1.758084 0.000000 9 H 2.158286 2.478912 3.063700 0.000000 10 C 2.533737 2.736595 2.741622 2.154793 0.000000 11 H 2.808950 3.122705 2.564054 3.076081 1.097763 12 H 3.496580 3.734183 3.764937 2.499061 1.093079 13 H 2.750829 2.496544 3.045026 2.505449 1.096075 14 H 2.807510 3.799992 2.642544 3.049443 2.770000 15 Cl 4.171584 4.949763 4.508128 2.939308 3.219003 16 H 3.350900 4.171475 4.033747 2.602202 4.246975 17 H 3.939306 4.978981 4.178909 3.773925 4.718727 18 H 2.812834 3.813762 2.648314 4.043534 4.608072 19 H 3.484370 4.326212 3.815499 4.174524 5.459186 20 H 2.164358 2.486566 3.069354 2.647181 4.251572 21 H 2.170568 2.512837 2.477796 3.808039 4.701153 11 12 13 14 15 11 H 0.000000 12 H 1.772360 0.000000 13 H 1.770764 1.773367 0.000000 14 H 2.588048 3.128099 3.774595 0.000000 15 Cl 3.607533 2.804642 4.206938 2.360982 0.000000 16 H 4.794883 4.471830 4.929080 3.060345 2.889854 17 H 4.900489 4.938960 5.617336 2.472583 2.884661 18 H 4.519357 5.319217 5.261190 2.671262 4.492169 19 H 5.683150 6.071783 6.018682 3.821879 4.908088 20 H 4.803099 4.960122 4.418105 4.062491 4.824776 21 H 4.888560 5.627483 4.846669 4.203172 5.708950 16 17 18 19 20 16 H 0.000000 17 H 1.762480 0.000000 18 H 3.074479 2.492303 0.000000 19 H 2.483454 2.513749 1.760087 0.000000 20 H 2.646784 3.815543 3.068079 2.483590 0.000000 21 H 3.816121 4.328561 2.481157 2.530238 1.761190 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358146 0.008243 -0.335220 2 6 0 -1.844314 -1.293280 0.292718 3 6 0 -0.366991 -1.530290 -0.061334 4 6 0 0.492758 -0.331548 0.344291 5 6 0 0.018184 0.989930 -0.281122 6 6 0 -1.474925 1.195909 0.067487 7 1 0 -1.824698 2.115646 -0.418540 8 1 0 -1.566227 1.366997 1.151039 9 1 0 0.101549 0.880971 -1.372562 10 6 0 0.849179 2.201007 0.157695 11 1 0 0.807992 2.330453 1.247021 12 1 0 1.898289 2.095002 -0.130322 13 1 0 0.459139 3.117101 -0.300587 14 1 0 0.516639 -0.234255 1.435119 15 17 0 2.242596 -0.688355 -0.110553 16 1 0 -0.265596 -1.684995 -1.143481 17 1 0 0.010590 -2.434764 0.427475 18 1 0 -1.956811 -1.241840 1.385516 19 1 0 -2.442406 -2.149657 -0.042059 20 1 0 -2.359704 -0.091901 -1.430230 21 1 0 -3.397350 0.193450 -0.036078 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3773627 1.3362224 0.9116630 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.4878040569 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509387/Gau-30030.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000055 0.000037 -0.000421 Ang= 0.05 deg. 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(RB3LYP) = -734.794708921 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0057 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 -0.000029500 0.000033347 0.000027493 2 6 -0.000028413 -0.000038063 0.000010105 3 6 0.000132113 0.000094218 -0.000020914 4 6 -0.000146835 -0.000049105 -0.000203216 5 6 -0.000051047 -0.000078662 0.000239408 6 6 0.000055410 0.000077342 -0.000098094 7 1 0.000001390 -0.000007104 0.000026779 8 1 -0.000011841 -0.000005237 0.000011212 9 1 0.000014313 0.000005768 -0.000033307 10 6 -0.000102736 -0.000054958 0.000078756 11 1 0.000029325 0.000007754 0.000003810 12 1 0.000051028 0.000039376 -0.000040401 13 1 0.000049516 0.000009383 -0.000009408 14 1 0.000000846 0.000005325 0.000010549 15 17 0.000079742 0.000014923 -0.000000175 16 1 -0.000022207 -0.000014114 0.000010953 17 1 -0.000018457 -0.000020446 0.000009526 18 1 0.000002139 0.000016745 -0.000010228 19 1 -0.000003567 0.000007924 0.000005093 20 1 0.000015852 -0.000007327 -0.000002356 21 1 -0.000017067 -0.000037089 -0.000015586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239408 RMS 0.000059702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205135 RMS 0.000027570 Search for a local minimum. Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.14D-06 DEPred=-2.18D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 8.4853D-01 4.0562D-02 Trust test= 9.82D-01 RLast= 1.35D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00248 0.00461 0.00491 0.00578 0.01839 Eigenvalues --- 0.01894 0.03320 0.03610 0.03744 0.04277 Eigenvalues --- 0.04394 0.04653 0.04804 0.04823 0.05343 Eigenvalues --- 0.05376 0.05500 0.05585 0.05982 0.06611 Eigenvalues --- 0.07900 0.08033 0.08132 0.08341 0.08438 Eigenvalues --- 0.08710 0.10586 0.12034 0.13810 0.14843 Eigenvalues --- 0.15693 0.15835 0.16036 0.16288 0.17432 Eigenvalues --- 0.18933 0.21090 0.26847 0.27451 0.27811 Eigenvalues --- 0.28578 0.28707 0.28790 0.30093 0.31821 Eigenvalues --- 0.31858 0.31892 0.31909 0.31958 0.31962 Eigenvalues --- 0.31990 0.32009 0.32124 0.32154 0.32270 Eigenvalues --- 0.33285 0.34126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.47180993D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33323 -0.30535 -0.05669 0.02881 Iteration 1 RMS(Cart)= 0.00054563 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89831 0.00002 -0.00004 0.00011 0.00007 2.89837 R2 2.89862 0.00004 0.00003 0.00011 0.00014 2.89877 R3 2.07791 0.00001 0.00007 0.00001 0.00008 2.07798 R4 2.07331 0.00002 0.00027 -0.00018 0.00009 2.07340 R5 2.90552 0.00004 0.00014 0.00002 0.00016 2.90568 R6 2.07828 0.00001 0.00010 -0.00004 0.00005 2.07833 R7 2.07282 -0.00000 0.00017 -0.00017 0.00001 2.07283 R8 2.89115 -0.00008 -0.00017 -0.00027 -0.00044 2.89070 R9 2.07462 -0.00000 0.00005 -0.00004 0.00002 2.07464 R10 2.06972 0.00001 0.00020 -0.00015 0.00004 2.06977 R11 2.90469 -0.00021 -0.00032 -0.00062 -0.00094 2.90375 R12 2.07004 0.00001 0.00005 -0.00001 0.00004 2.07008 R13 3.48250 0.00007 0.00082 0.00010 0.00092 3.48341 R14 2.92348 -0.00001 0.00011 -0.00012 -0.00001 2.92347 R15 2.07875 0.00001 0.00010 -0.00002 0.00008 2.07883 R16 2.89679 0.00000 0.00008 -0.00009 -0.00002 2.89677 R17 2.07395 -0.00003 0.00014 -0.00022 -0.00008 2.07387 R18 2.08015 0.00000 0.00007 -0.00003 0.00004 2.08019 R19 2.07447 -0.00000 0.00007 -0.00007 0.00001 2.07448 R20 2.06562 0.00004 0.00018 -0.00004 0.00014 2.06576 R21 2.07128 0.00001 0.00011 -0.00006 0.00005 2.07133 A1 1.93549 -0.00003 -0.00003 -0.00003 -0.00006 1.93543 A2 1.90806 0.00000 -0.00017 0.00001 -0.00017 1.90790 A3 1.92725 0.00001 0.00007 0.00013 0.00019 1.92744 A4 1.91005 0.00001 -0.00010 -0.00010 -0.00021 1.90984 A5 1.92102 0.00002 0.00026 0.00011 0.00037 1.92139 A6 1.86038 -0.00001 -0.00002 -0.00012 -0.00014 1.86024 A7 1.93739 -0.00002 -0.00004 -0.00011 -0.00015 1.93724 A8 1.91013 -0.00001 -0.00014 0.00003 -0.00011 1.91002 A9 1.93360 0.00002 -0.00006 0.00022 0.00016 1.93376 A10 1.91166 0.00002 0.00004 -0.00007 -0.00003 1.91163 A11 1.91057 -0.00000 0.00013 -0.00007 0.00006 1.91064 A12 1.85877 -0.00000 0.00008 0.00001 0.00009 1.85886 A13 1.93705 -0.00000 0.00004 -0.00035 -0.00031 1.93674 A14 1.91500 -0.00002 -0.00009 -0.00006 -0.00016 1.91484 A15 1.93454 -0.00001 -0.00020 0.00001 -0.00019 1.93435 A16 1.89637 0.00002 -0.00007 0.00044 0.00037 1.89674 A17 1.91239 0.00002 0.00033 0.00001 0.00034 1.91273 A18 1.86681 -0.00001 -0.00000 -0.00003 -0.00004 1.86677 A19 1.97386 0.00004 0.00025 0.00009 0.00034 1.97420 A20 1.92395 -0.00001 -0.00009 0.00021 0.00012 1.92407 A21 1.89278 0.00002 -0.00006 0.00010 0.00004 1.89282 A22 1.91298 -0.00000 0.00008 0.00017 0.00026 1.91324 A23 1.93820 -0.00005 -0.00001 -0.00044 -0.00046 1.93775 A24 1.81551 0.00000 -0.00022 -0.00014 -0.00036 1.81515 A25 1.89733 0.00004 0.00018 -0.00001 0.00018 1.89751 A26 1.87041 0.00001 0.00013 0.00033 0.00046 1.87087 A27 1.97727 -0.00004 0.00014 -0.00044 -0.00030 1.97698 A28 1.88590 -0.00000 -0.00015 0.00010 -0.00006 1.88584 A29 1.93211 -0.00000 -0.00009 0.00002 -0.00007 1.93204 A30 1.89779 0.00000 -0.00022 0.00003 -0.00019 1.89760 A31 1.97521 -0.00003 -0.00010 -0.00037 -0.00046 1.97475 A32 1.92741 0.00002 -0.00007 0.00013 0.00007 1.92748 A33 1.90818 -0.00001 -0.00010 0.00008 -0.00002 1.90816 A34 1.89587 0.00001 0.00025 -0.00016 0.00009 1.89596 A35 1.89923 0.00002 -0.00007 0.00023 0.00017 1.89940 A36 1.85380 0.00000 0.00009 0.00011 0.00020 1.85400 A37 1.93573 0.00002 -0.00000 0.00023 0.00023 1.93596 A38 1.94792 0.00007 0.00029 0.00011 0.00040 1.94833 A39 1.92594 0.00003 0.00016 0.00002 0.00018 1.92612 A40 1.88485 -0.00004 -0.00007 -0.00018 -0.00025 1.88460 A41 1.87863 -0.00001 -0.00001 0.00006 0.00004 1.87867 A42 1.88854 -0.00007 -0.00039 -0.00026 -0.00065 1.88789 D1 -0.95847 -0.00000 -0.00025 -0.00029 -0.00054 -0.95901 D2 1.15366 -0.00000 -0.00032 -0.00044 -0.00076 1.15291 D3 -3.08505 0.00000 -0.00034 -0.00028 -0.00062 -3.08567 D4 1.14908 -0.00001 -0.00051 -0.00043 -0.00094 1.14813 D5 -3.02197 -0.00001 -0.00058 -0.00058 -0.00116 -3.02313 D6 -0.97750 -0.00001 -0.00060 -0.00042 -0.00103 -0.97853 D7 -3.09266 -0.00002 -0.00060 -0.00050 -0.00111 -3.09376 D8 -0.98052 -0.00002 -0.00067 -0.00065 -0.00132 -0.98184 D9 1.06395 -0.00001 -0.00070 -0.00049 -0.00119 1.06276 D10 0.97156 -0.00001 0.00012 0.00016 0.00028 0.97184 D11 3.10117 -0.00001 0.00032 -0.00021 0.00011 3.10128 D12 -1.14840 -0.00000 0.00033 0.00005 0.00039 -1.14801 D13 -1.13482 0.00000 0.00042 0.00024 0.00066 -1.13416 D14 0.99479 0.00000 0.00063 -0.00013 0.00049 0.99529 D15 3.02841 0.00001 0.00064 0.00013 0.00077 3.02918 D16 3.10936 0.00000 0.00036 0.00038 0.00074 3.11010 D17 -1.04421 0.00000 0.00056 0.00001 0.00057 -1.04364 D18 0.98941 0.00001 0.00057 0.00027 0.00085 0.99026 D19 0.96482 -0.00001 -0.00010 0.00022 0.00012 0.96494 D20 -1.13120 -0.00002 0.00002 -0.00007 -0.00005 -1.13124 D21 3.09412 0.00001 0.00021 0.00000 0.00021 3.09433 D22 -1.14641 0.00000 0.00008 0.00030 0.00038 -1.14603 D23 3.04075 -0.00000 0.00020 0.00002 0.00022 3.04097 D24 0.98289 0.00002 0.00039 0.00008 0.00047 0.98336 D25 3.10479 -0.00000 -0.00011 0.00037 0.00026 3.10505 D26 1.00877 -0.00001 0.00001 0.00008 0.00009 1.00887 D27 -1.04910 0.00001 0.00020 0.00015 0.00035 -1.04875 D28 -0.98342 -0.00000 0.00043 -0.00050 -0.00007 -0.98349 D29 1.16489 0.00001 0.00066 -0.00006 0.00060 1.16549 D30 -3.14125 0.00002 0.00032 -0.00006 0.00026 -3.14099 D31 1.12364 -0.00002 0.00029 -0.00050 -0.00021 1.12343 D32 -3.01122 -0.00000 0.00052 -0.00006 0.00046 -3.01077 D33 -1.03418 0.00001 0.00018 -0.00007 0.00012 -1.03406 D34 -3.12558 -0.00000 0.00043 -0.00029 0.00015 -3.12543 D35 -0.97726 0.00001 0.00066 0.00015 0.00081 -0.97645 D36 0.99978 0.00002 0.00032 0.00015 0.00047 1.00025 D37 0.95378 0.00002 -0.00044 0.00068 0.00024 0.95402 D38 -1.08051 -0.00000 -0.00042 0.00040 -0.00003 -1.08054 D39 3.10947 0.00001 -0.00033 0.00040 0.00008 3.10955 D40 -1.20060 0.00001 -0.00057 0.00022 -0.00034 -1.20094 D41 3.04830 -0.00001 -0.00055 -0.00006 -0.00061 3.04768 D42 0.95509 0.00000 -0.00046 -0.00006 -0.00051 0.95458 D43 3.08640 0.00003 -0.00035 0.00055 0.00020 3.08660 D44 1.05212 0.00001 -0.00033 0.00026 -0.00007 1.05204 D45 -1.04109 0.00003 -0.00023 0.00027 0.00003 -1.04106 D46 -0.94889 -0.00001 0.00024 -0.00031 -0.00007 -0.94896 D47 -3.09605 -0.00001 0.00021 -0.00011 0.00010 -3.09595 D48 1.17609 -0.00003 0.00001 -0.00028 -0.00027 1.17581 D49 1.07543 0.00003 0.00041 0.00013 0.00054 1.07598 D50 -1.07172 0.00002 0.00038 0.00033 0.00071 -1.07101 D51 -3.08277 0.00001 0.00018 0.00016 0.00033 -3.08244 D52 -3.13135 0.00002 0.00000 0.00023 0.00024 -3.13112 D53 1.00468 0.00002 -0.00003 0.00043 0.00040 1.00508 D54 -1.00637 0.00000 -0.00024 0.00026 0.00003 -1.00635 D55 -1.04332 -0.00000 0.00100 0.00011 0.00110 -1.04221 D56 1.05918 0.00000 0.00111 0.00011 0.00122 1.06041 D57 -3.12348 -0.00002 0.00092 -0.00013 0.00079 -3.12269 D58 1.09317 0.00001 0.00127 -0.00020 0.00107 1.09423 D59 -3.08752 0.00002 0.00138 -0.00019 0.00119 -3.08633 D60 -0.98700 -0.00000 0.00119 -0.00043 0.00075 -0.98625 D61 -3.12083 0.00001 0.00089 -0.00006 0.00084 -3.11999 D62 -1.01833 0.00001 0.00100 -0.00005 0.00095 -1.01737 D63 1.08219 -0.00001 0.00081 -0.00029 0.00052 1.08271 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002734 0.001800 NO RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-3.731384D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024158 0.006419 -0.000690 2 6 0 -0.005303 -0.016675 1.532773 3 6 0 1.436669 0.000872 2.066329 4 6 0 2.211111 1.197653 1.511423 5 6 0 2.229190 1.244855 -0.024344 6 6 0 0.771095 1.202331 -0.539582 7 1 0 0.787239 1.188672 -1.636825 8 1 0 0.264965 2.136296 -0.250999 9 1 0 2.740116 0.334642 -0.371652 10 6 0 2.966181 2.466868 -0.584096 11 1 0 2.497802 3.398406 -0.240653 12 1 0 4.014412 2.482064 -0.274313 13 1 0 2.933605 2.462997 -1.679708 14 1 0 1.795821 2.132506 1.903302 15 17 0 3.923636 1.150628 2.191832 16 1 0 1.953094 -0.920895 1.768124 17 1 0 1.446504 0.032696 3.161097 18 1 0 -0.550746 0.856908 1.918672 19 1 0 -0.525965 -0.903085 1.915352 20 1 0 0.413802 -0.926592 -0.383897 21 1 0 -1.056480 0.042844 -0.370588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533753 0.000000 3 C 2.531129 1.537619 0.000000 4 C 2.949907 2.527358 1.529695 0.000000 5 C 2.571354 3.001504 2.558613 1.536599 0.000000 6 C 1.533961 2.526543 2.945720 2.506050 1.547036 7 H 2.175551 3.482432 3.942839 3.455279 2.163902 8 H 2.163936 2.808944 3.361984 2.788309 2.168921 9 H 2.808301 3.359700 2.784624 2.137898 1.100070 10 C 3.916159 4.413483 3.930051 2.563637 1.532904 11 H 4.233608 4.590572 4.241627 2.827592 2.180992 12 H 4.744864 5.066297 4.275474 2.844373 2.186364 13 H 4.195502 5.010587 4.726062 3.508049 2.172625 14 H 3.384931 2.828483 2.167817 1.095439 2.166000 15 Cl 4.658481 4.151327 2.742753 1.843342 2.791320 16 H 2.810363 2.169867 1.097851 2.149585 2.824826 17 H 3.487182 2.182114 1.095274 2.159439 3.496994 18 H 2.164388 1.099806 2.168967 2.812439 3.413775 19 H 2.179501 1.096895 2.166071 3.473880 3.995866 20 H 1.099622 2.162689 2.812483 3.366746 2.853085 21 H 1.097196 2.175155 3.486563 3.943691 3.515728 6 7 8 9 10 6 C 0.000000 7 H 1.097447 0.000000 8 H 1.100790 1.758202 0.000000 9 H 2.158270 2.478660 3.063803 0.000000 10 C 2.533661 2.736752 2.741679 2.154675 0.000000 11 H 2.809559 3.123819 2.564876 3.076122 1.097768 12 H 3.496740 3.734159 3.765429 2.498945 1.093154 13 H 2.750566 2.496524 3.044599 2.505661 1.096103 14 H 2.807663 3.800074 2.642829 3.049497 2.769240 15 Cl 4.171548 4.949449 4.508308 2.939048 3.217916 16 H 3.351226 4.171710 4.033987 2.602772 4.246908 17 H 3.939448 4.979053 4.178943 3.774245 4.718166 18 H 2.812400 3.813375 2.647582 4.043281 4.607016 19 H 3.484514 4.326420 3.815296 4.174882 5.458837 20 H 2.164304 2.486690 3.069381 2.646243 4.250917 21 H 2.170944 2.513081 2.478519 3.807794 4.701413 11 12 13 14 15 11 H 0.000000 12 H 1.772265 0.000000 13 H 1.770817 1.773032 0.000000 14 H 2.586856 3.128314 3.773823 0.000000 15 Cl 3.605897 2.804075 4.206102 2.361130 0.000000 16 H 4.794607 4.472216 4.929469 3.060436 2.890290 17 H 4.899504 4.939191 5.617048 2.472504 2.885382 18 H 4.518356 5.318927 5.260091 2.670910 4.492324 19 H 5.682811 6.071976 6.018603 3.821734 4.908475 20 H 4.803039 4.959369 4.417900 4.061938 4.823708 21 H 4.889744 5.627878 4.846825 4.203913 5.709180 16 17 18 19 20 16 H 0.000000 17 H 1.762482 0.000000 18 H 3.074486 2.492379 0.000000 19 H 2.483490 2.513603 1.760171 0.000000 20 H 2.645873 3.814930 3.068070 2.484001 0.000000 21 H 3.815811 4.328722 2.481769 2.530168 1.761169 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358024 0.008749 -0.335572 2 6 0 -1.844712 -1.292730 0.292967 3 6 0 -0.367380 -1.530276 -0.061061 4 6 0 0.492209 -0.331637 0.344326 5 6 0 0.018317 0.989512 -0.281075 6 6 0 -1.474709 1.196370 0.067353 7 1 0 -1.824037 2.116102 -0.418910 8 1 0 -1.566235 1.367449 1.150909 9 1 0 0.101740 0.880937 -1.372591 10 6 0 0.849896 2.200078 0.158015 11 1 0 0.809628 2.328982 1.247444 12 1 0 1.898923 2.094458 -0.130728 13 1 0 0.460093 3.116667 -0.299543 14 1 0 0.516546 -0.234353 1.435165 15 17 0 2.242504 -0.688416 -0.110742 16 1 0 -0.266234 -1.685458 -1.143172 17 1 0 0.009743 -2.434825 0.428015 18 1 0 -1.957085 -1.240570 1.385773 19 1 0 -2.443074 -2.149120 -0.041306 20 1 0 -2.358590 -0.091695 -1.430596 21 1 0 -3.397581 0.194094 -0.037564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3780688 1.3361714 0.9117724 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.5019398741 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509387/Gau-30030.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000003 0.000009 0.000112 Ang= 0.01 deg. 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(RB3LYP) = -734.794709309 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0057 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 -0.000027030 -0.000010809 0.000002813 2 6 -0.000024270 -0.000006988 -0.000009710 3 6 0.000015611 0.000010481 0.000022931 4 6 0.000051816 -0.000019982 0.000019565 5 6 -0.000012043 0.000001128 0.000007502 6 6 0.000000703 0.000019301 -0.000028175 7 1 0.000001052 -0.000000221 0.000010639 8 1 0.000004162 -0.000013758 -0.000003855 9 1 -0.000008965 0.000015203 0.000004227 10 6 0.000008501 0.000006046 -0.000009170 11 1 0.000005990 -0.000006661 -0.000000771 12 1 -0.000007971 0.000005053 -0.000004421 13 1 0.000002779 0.000004275 0.000000745 14 1 -0.000008942 -0.000013501 -0.000007976 15 17 -0.000014576 -0.000001723 0.000004185 16 1 -0.000007125 0.000008107 0.000003990 17 1 0.000002900 -0.000002799 -0.000007349 18 1 0.000003208 -0.000005949 -0.000004342 19 1 0.000001282 0.000011265 -0.000004541 20 1 -0.000000641 0.000005772 -0.000000142 21 1 0.000013561 -0.000004240 0.000003855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051816 RMS 0.000012346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027010 RMS 0.000006335 Search for a local minimum. Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.88D-07 DEPred=-3.73D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.43D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00248 0.00456 0.00476 0.00574 0.01802 Eigenvalues --- 0.01894 0.03539 0.03622 0.03803 0.04275 Eigenvalues --- 0.04307 0.04647 0.04823 0.04863 0.05376 Eigenvalues --- 0.05377 0.05501 0.05599 0.06059 0.06604 Eigenvalues --- 0.07878 0.08032 0.08152 0.08320 0.08441 Eigenvalues --- 0.08740 0.10625 0.12025 0.13813 0.14499 Eigenvalues --- 0.15390 0.15692 0.16029 0.16164 0.17346 Eigenvalues --- 0.19083 0.21209 0.26501 0.27392 0.28177 Eigenvalues --- 0.28594 0.28766 0.29421 0.30018 0.31844 Eigenvalues --- 0.31874 0.31909 0.31913 0.31958 0.31963 Eigenvalues --- 0.32002 0.32011 0.32154 0.32167 0.32355 Eigenvalues --- 0.33127 0.34056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.30359657D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90007 0.17562 -0.07958 -0.00623 0.01012 Iteration 1 RMS(Cart)= 0.00018540 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89837 -0.00000 -0.00002 0.00000 -0.00002 2.89836 R2 2.89877 0.00002 0.00001 0.00004 0.00005 2.89881 R3 2.07798 -0.00001 0.00001 -0.00002 -0.00001 2.07797 R4 2.07340 -0.00001 0.00005 -0.00009 -0.00004 2.07336 R5 2.90568 0.00003 0.00001 0.00006 0.00007 2.90575 R6 2.07833 -0.00001 0.00002 -0.00004 -0.00002 2.07831 R7 2.07283 -0.00001 0.00003 -0.00007 -0.00003 2.07280 R8 2.89070 -0.00001 0.00002 -0.00002 0.00000 2.89070 R9 2.07464 -0.00001 0.00001 -0.00003 -0.00003 2.07461 R10 2.06977 -0.00001 0.00004 -0.00006 -0.00002 2.06975 R11 2.90375 0.00002 0.00004 0.00002 0.00006 2.90381 R12 2.07008 -0.00001 0.00002 -0.00004 -0.00002 2.07006 R13 3.48341 -0.00001 -0.00012 -0.00001 -0.00013 3.48328 R14 2.92347 0.00001 -0.00001 0.00003 0.00003 2.92350 R15 2.07883 -0.00002 0.00001 -0.00006 -0.00005 2.07879 R16 2.89677 0.00002 0.00003 0.00002 0.00005 2.89682 R17 2.07387 -0.00001 0.00003 -0.00006 -0.00003 2.07384 R18 2.08019 -0.00001 0.00001 -0.00004 -0.00004 2.08015 R19 2.07448 -0.00001 0.00001 -0.00003 -0.00002 2.07446 R20 2.06576 -0.00001 0.00003 -0.00005 -0.00002 2.06574 R21 2.07133 -0.00000 0.00002 -0.00002 0.00000 2.07134 A1 1.93543 -0.00000 -0.00002 -0.00002 -0.00004 1.93539 A2 1.90790 0.00000 -0.00004 0.00004 0.00001 1.90790 A3 1.92744 0.00000 0.00002 0.00001 0.00002 1.92746 A4 1.90984 -0.00000 -0.00002 -0.00000 -0.00002 1.90982 A5 1.92139 0.00000 0.00005 -0.00001 0.00004 1.92143 A6 1.86024 -0.00000 0.00000 -0.00001 -0.00001 1.86023 A7 1.93724 0.00000 -0.00000 -0.00000 -0.00000 1.93723 A8 1.91002 -0.00000 -0.00004 0.00002 -0.00002 1.91001 A9 1.93376 -0.00000 -0.00002 0.00003 0.00001 1.93377 A10 1.91163 0.00000 0.00001 -0.00001 0.00000 1.91163 A11 1.91064 -0.00000 0.00003 -0.00001 0.00002 1.91066 A12 1.85886 -0.00000 0.00001 -0.00002 -0.00001 1.85885 A13 1.93674 -0.00000 0.00005 -0.00003 0.00002 1.93676 A14 1.91484 -0.00000 -0.00001 -0.00003 -0.00003 1.91481 A15 1.93435 0.00000 -0.00003 0.00006 0.00003 1.93438 A16 1.89674 0.00000 -0.00005 0.00007 0.00002 1.89676 A17 1.91273 -0.00000 0.00005 -0.00005 -0.00001 1.91273 A18 1.86677 -0.00000 -0.00002 -0.00002 -0.00003 1.86674 A19 1.97420 0.00000 0.00000 0.00007 0.00007 1.97427 A20 1.92407 -0.00001 -0.00011 -0.00006 -0.00016 1.92391 A21 1.89282 -0.00001 0.00003 0.00001 0.00004 1.89286 A22 1.91324 -0.00001 -0.00007 -0.00006 -0.00013 1.91311 A23 1.93775 0.00001 0.00007 0.00004 0.00011 1.93786 A24 1.81515 0.00000 0.00008 -0.00001 0.00007 1.81522 A25 1.89751 0.00000 0.00008 0.00006 0.00015 1.89766 A26 1.87087 -0.00000 -0.00000 -0.00002 -0.00003 1.87085 A27 1.97698 0.00001 0.00003 -0.00001 0.00002 1.97700 A28 1.88584 -0.00000 -0.00003 -0.00003 -0.00006 1.88578 A29 1.93204 -0.00001 -0.00003 -0.00001 -0.00004 1.93200 A30 1.89760 0.00000 -0.00006 0.00001 -0.00005 1.89755 A31 1.97475 -0.00000 0.00001 -0.00001 0.00000 1.97475 A32 1.92748 0.00000 -0.00002 0.00002 0.00000 1.92748 A33 1.90816 -0.00000 -0.00004 0.00000 -0.00003 1.90813 A34 1.89596 -0.00000 0.00006 -0.00007 -0.00001 1.89595 A35 1.89940 0.00000 -0.00002 0.00005 0.00003 1.89943 A36 1.85400 0.00000 0.00001 0.00000 0.00001 1.85401 A37 1.93596 -0.00000 -0.00002 0.00001 -0.00000 1.93595 A38 1.94833 0.00001 0.00007 -0.00001 0.00005 1.94838 A39 1.92612 0.00001 0.00004 0.00000 0.00004 1.92615 A40 1.88460 -0.00000 -0.00001 -0.00004 -0.00004 1.88455 A41 1.87867 -0.00000 -0.00001 -0.00000 -0.00001 1.87866 A42 1.88789 -0.00001 -0.00007 0.00004 -0.00004 1.88785 D1 -0.95901 -0.00000 -0.00007 -0.00013 -0.00020 -0.95921 D2 1.15291 0.00000 -0.00007 -0.00013 -0.00021 1.15270 D3 -3.08567 -0.00000 -0.00010 -0.00013 -0.00023 -3.08590 D4 1.14813 -0.00000 -0.00013 -0.00011 -0.00024 1.14789 D5 -3.02313 -0.00000 -0.00013 -0.00012 -0.00025 -3.02338 D6 -0.97853 -0.00000 -0.00015 -0.00012 -0.00027 -0.97880 D7 -3.09376 -0.00000 -0.00013 -0.00010 -0.00024 -3.09400 D8 -0.98184 -0.00000 -0.00014 -0.00011 -0.00025 -0.98209 D9 1.06276 -0.00000 -0.00016 -0.00011 -0.00027 1.06249 D10 0.97184 -0.00000 0.00002 -0.00000 0.00002 0.97186 D11 3.10128 -0.00000 0.00009 -0.00008 0.00001 3.10129 D12 -1.14801 -0.00000 0.00007 -0.00006 0.00000 -1.14800 D13 -1.13416 -0.00000 0.00009 -0.00004 0.00005 -1.13411 D14 0.99529 -0.00000 0.00016 -0.00012 0.00004 0.99533 D15 3.02918 -0.00000 0.00013 -0.00010 0.00003 3.02921 D16 3.11010 -0.00000 0.00007 -0.00002 0.00005 3.11015 D17 -1.04364 0.00000 0.00013 -0.00009 0.00004 -1.04360 D18 0.99026 -0.00000 0.00011 -0.00008 0.00003 0.99029 D19 0.96494 -0.00000 0.00000 0.00007 0.00007 0.96501 D20 -1.13124 -0.00000 0.00003 0.00002 0.00006 -1.13119 D21 3.09433 0.00000 0.00008 0.00002 0.00010 3.09443 D22 -1.14603 -0.00000 0.00004 0.00005 0.00009 -1.14594 D23 3.04097 -0.00000 0.00007 0.00001 0.00008 3.04105 D24 0.98336 0.00000 0.00011 0.00000 0.00012 0.98348 D25 3.10505 -0.00000 0.00000 0.00009 0.00009 3.10515 D26 1.00887 0.00000 0.00003 0.00005 0.00008 1.00895 D27 -1.04875 0.00000 0.00008 0.00004 0.00012 -1.04862 D28 -0.98349 0.00001 0.00016 0.00010 0.00026 -0.98323 D29 1.16549 0.00000 -0.00000 0.00002 0.00002 1.16551 D30 -3.14099 -0.00000 0.00005 -0.00001 0.00004 -3.14095 D31 1.12343 0.00001 0.00016 0.00008 0.00024 1.12368 D32 -3.01077 -0.00000 -0.00001 0.00001 -0.00000 -3.01077 D33 -1.03406 -0.00001 0.00004 -0.00002 0.00002 -1.03404 D34 -3.12543 0.00001 0.00014 0.00007 0.00021 -3.12522 D35 -0.97645 -0.00000 -0.00003 -0.00000 -0.00003 -0.97648 D36 1.00025 -0.00001 0.00002 -0.00003 -0.00001 1.00024 D37 0.95402 -0.00001 -0.00019 -0.00016 -0.00036 0.95366 D38 -1.08054 -0.00001 -0.00020 -0.00015 -0.00035 -1.08088 D39 3.10955 -0.00001 -0.00015 -0.00014 -0.00028 3.10926 D40 -1.20094 0.00000 -0.00001 -0.00009 -0.00010 -1.20104 D41 3.04768 0.00001 -0.00002 -0.00007 -0.00009 3.04760 D42 0.95458 0.00000 0.00004 -0.00007 -0.00002 0.95456 D43 3.08660 -0.00000 -0.00010 -0.00007 -0.00017 3.08643 D44 1.05204 -0.00000 -0.00011 -0.00005 -0.00016 1.05189 D45 -1.04106 -0.00000 -0.00005 -0.00004 -0.00009 -1.04115 D46 -0.94896 0.00001 0.00008 0.00015 0.00023 -0.94873 D47 -3.09595 0.00000 0.00006 0.00017 0.00023 -3.09571 D48 1.17581 0.00000 0.00003 0.00018 0.00021 1.17603 D49 1.07598 0.00000 0.00011 0.00014 0.00025 1.07622 D50 -1.07101 0.00000 0.00008 0.00016 0.00025 -1.07076 D51 -3.08244 -0.00000 0.00005 0.00017 0.00023 -3.08221 D52 -3.13112 -0.00000 0.00000 0.00012 0.00013 -3.13099 D53 1.00508 -0.00000 -0.00002 0.00015 0.00013 1.00521 D54 -1.00635 -0.00001 -0.00005 0.00016 0.00011 -1.00624 D55 -1.04221 -0.00000 0.00024 -0.00013 0.00011 -1.04211 D56 1.06041 -0.00000 0.00026 -0.00018 0.00009 1.06049 D57 -3.12269 -0.00000 0.00024 -0.00014 0.00010 -3.12259 D58 1.09423 0.00001 0.00035 -0.00007 0.00029 1.09452 D59 -3.08633 0.00000 0.00037 -0.00011 0.00026 -3.08607 D60 -0.98625 0.00001 0.00035 -0.00007 0.00028 -0.98597 D61 -3.11999 -0.00000 0.00027 -0.00011 0.00016 -3.11983 D62 -1.01737 -0.00000 0.00029 -0.00015 0.00014 -1.01724 D63 1.08271 -0.00000 0.00027 -0.00012 0.00015 1.08287 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000636 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-2.140798D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 -DE/DX = 0.0 ! ! R2 R(1,6) 1.534 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5376 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0998 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0969 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5297 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0979 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0953 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5366 -DE/DX = 0.0 ! ! R12 R(4,14) 1.0954 -DE/DX = 0.0 ! ! R13 R(4,15) 1.8433 -DE/DX = 0.0 ! ! R14 R(5,6) 1.547 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1001 -DE/DX = 0.0 ! ! R16 R(5,10) 1.5329 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0974 -DE/DX = 0.0 ! ! R18 R(6,8) 1.1008 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0978 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0932 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0961 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8919 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.3144 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.4343 -DE/DX = 0.0 ! ! A4 A(6,1,20) 109.426 -DE/DX = 0.0 ! ! A5 A(6,1,21) 110.0878 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.5837 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.9954 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.4361 -DE/DX = 0.0 ! ! A9 A(1,2,19) 110.7965 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.5284 -DE/DX = 0.0 ! ! A11 A(3,2,19) 109.4714 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.5048 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.967 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.7124 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.8298 -DE/DX = 0.0 ! ! A16 A(4,3,16) 108.675 -DE/DX = 0.0 ! ! A17 A(4,3,17) 109.5915 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.9581 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.1132 -DE/DX = 0.0 ! ! A20 A(3,4,14) 110.2411 -DE/DX = 0.0 ! ! A21 A(3,4,15) 108.4505 -DE/DX = 0.0 ! ! A22 A(5,4,14) 109.6205 -DE/DX = 0.0 ! ! A23 A(5,4,15) 111.0247 -DE/DX = 0.0 ! ! A24 A(14,4,15) 104.0004 -DE/DX = 0.0 ! ! A25 A(4,5,6) 108.7194 -DE/DX = 0.0 ! ! A26 A(4,5,9) 107.193 -DE/DX = 0.0 ! ! A27 A(4,5,10) 113.2725 -DE/DX = 0.0 ! ! A28 A(6,5,9) 108.0505 -DE/DX = 0.0 ! ! A29 A(6,5,10) 110.6977 -DE/DX = 0.0 ! ! A30 A(9,5,10) 108.7247 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.1446 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.4363 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.3297 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.6305 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.8276 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.2265 -DE/DX = 0.0 ! ! A37 A(5,10,11) 110.9222 -DE/DX = 0.0 ! ! A38 A(5,10,12) 111.6308 -DE/DX = 0.0 ! ! A39 A(5,10,13) 110.3583 -DE/DX = 0.0 ! ! A40 A(11,10,12) 107.9796 -DE/DX = 0.0 ! ! A41 A(11,10,13) 107.6398 -DE/DX = 0.0 ! ! A42 A(12,10,13) 108.168 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.9475 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 66.0568 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -176.7961 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 65.7832 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -173.2126 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -56.0655 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -177.2595 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -56.2553 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 60.8918 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.6822 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.6903 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.776 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -64.9823 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 57.0258 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 173.5594 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 178.1957 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -59.7961 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 56.7375 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.2873 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -64.8154 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 177.2922 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -65.6626 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 174.2347 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 56.3423 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 177.9064 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 57.8037 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -60.0887 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -56.3499 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 66.7779 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -179.9655 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 64.3681 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -172.5041 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -59.2475 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -179.0742 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -55.9464 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 57.3102 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 54.6614 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -61.9102 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 178.1639 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -68.809 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 174.6195 -DE/DX = 0.0 ! ! D42 D(14,4,5,10) 54.6936 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 176.8492 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 60.2777 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) -59.6482 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -54.3714 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -177.3847 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 67.3692 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 61.6489 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -61.3644 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -176.6105 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -179.3999 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 57.5867 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -57.6594 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) -59.7145 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 60.7568 -DE/DX = 0.0 ! ! D57 D(4,5,10,13) -178.9171 -DE/DX = 0.0 ! ! D58 D(6,5,10,11) 62.6949 -DE/DX = 0.0 ! ! D59 D(6,5,10,12) -176.8338 -DE/DX = 0.0 ! ! D60 D(6,5,10,13) -56.5077 -DE/DX = 0.0 ! ! D61 D(9,5,10,11) -178.7624 -DE/DX = 0.0 ! ! D62 D(9,5,10,12) -58.2912 -DE/DX = 0.0 ! ! D63 D(9,5,10,13) 62.035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024158 0.006419 -0.000690 2 6 0 -0.005303 -0.016675 1.532773 3 6 0 1.436669 0.000872 2.066329 4 6 0 2.211111 1.197653 1.511423 5 6 0 2.229190 1.244855 -0.024344 6 6 0 0.771095 1.202331 -0.539582 7 1 0 0.787239 1.188672 -1.636825 8 1 0 0.264965 2.136296 -0.250999 9 1 0 2.740116 0.334642 -0.371652 10 6 0 2.966181 2.466868 -0.584096 11 1 0 2.497802 3.398406 -0.240653 12 1 0 4.014412 2.482064 -0.274313 13 1 0 2.933605 2.462997 -1.679708 14 1 0 1.795821 2.132506 1.903302 15 17 0 3.923636 1.150628 2.191832 16 1 0 1.953094 -0.920895 1.768124 17 1 0 1.446504 0.032696 3.161097 18 1 0 -0.550746 0.856908 1.918672 19 1 0 -0.525965 -0.903085 1.915352 20 1 0 0.413802 -0.926592 -0.383897 21 1 0 -1.056480 0.042844 -0.370588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533753 0.000000 3 C 2.531129 1.537619 0.000000 4 C 2.949907 2.527358 1.529695 0.000000 5 C 2.571354 3.001504 2.558613 1.536599 0.000000 6 C 1.533961 2.526543 2.945720 2.506050 1.547036 7 H 2.175551 3.482432 3.942839 3.455279 2.163902 8 H 2.163936 2.808944 3.361984 2.788309 2.168921 9 H 2.808301 3.359700 2.784624 2.137898 1.100070 10 C 3.916159 4.413483 3.930051 2.563637 1.532904 11 H 4.233608 4.590572 4.241627 2.827592 2.180992 12 H 4.744864 5.066297 4.275474 2.844373 2.186364 13 H 4.195502 5.010587 4.726062 3.508049 2.172625 14 H 3.384931 2.828483 2.167817 1.095439 2.166000 15 Cl 4.658481 4.151327 2.742753 1.843342 2.791320 16 H 2.810363 2.169867 1.097851 2.149585 2.824826 17 H 3.487182 2.182114 1.095274 2.159439 3.496994 18 H 2.164388 1.099806 2.168967 2.812439 3.413775 19 H 2.179501 1.096895 2.166071 3.473880 3.995866 20 H 1.099622 2.162689 2.812483 3.366746 2.853085 21 H 1.097196 2.175155 3.486563 3.943691 3.515728 6 7 8 9 10 6 C 0.000000 7 H 1.097447 0.000000 8 H 1.100790 1.758202 0.000000 9 H 2.158270 2.478660 3.063803 0.000000 10 C 2.533661 2.736752 2.741679 2.154675 0.000000 11 H 2.809559 3.123819 2.564876 3.076122 1.097768 12 H 3.496740 3.734159 3.765429 2.498945 1.093154 13 H 2.750566 2.496524 3.044599 2.505661 1.096103 14 H 2.807663 3.800074 2.642829 3.049497 2.769240 15 Cl 4.171548 4.949449 4.508308 2.939048 3.217916 16 H 3.351226 4.171710 4.033987 2.602772 4.246908 17 H 3.939448 4.979053 4.178943 3.774245 4.718166 18 H 2.812400 3.813375 2.647582 4.043281 4.607016 19 H 3.484514 4.326420 3.815296 4.174882 5.458837 20 H 2.164304 2.486690 3.069381 2.646243 4.250917 21 H 2.170944 2.513081 2.478519 3.807794 4.701413 11 12 13 14 15 11 H 0.000000 12 H 1.772265 0.000000 13 H 1.770817 1.773032 0.000000 14 H 2.586856 3.128314 3.773823 0.000000 15 Cl 3.605897 2.804075 4.206102 2.361130 0.000000 16 H 4.794607 4.472216 4.929469 3.060436 2.890290 17 H 4.899504 4.939191 5.617048 2.472504 2.885382 18 H 4.518356 5.318927 5.260091 2.670910 4.492324 19 H 5.682811 6.071976 6.018603 3.821734 4.908475 20 H 4.803039 4.959369 4.417900 4.061938 4.823708 21 H 4.889744 5.627878 4.846825 4.203913 5.709180 16 17 18 19 20 16 H 0.000000 17 H 1.762482 0.000000 18 H 3.074486 2.492379 0.000000 19 H 2.483490 2.513603 1.760171 0.000000 20 H 2.645873 3.814930 3.068070 2.484001 0.000000 21 H 3.815811 4.328722 2.481769 2.530168 1.761169 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358024 0.008749 -0.335572 2 6 0 -1.844712 -1.292730 0.292967 3 6 0 -0.367380 -1.530276 -0.061061 4 6 0 0.492209 -0.331637 0.344326 5 6 0 0.018317 0.989512 -0.281075 6 6 0 -1.474709 1.196370 0.067353 7 1 0 -1.824037 2.116102 -0.418910 8 1 0 -1.566235 1.367449 1.150909 9 1 0 0.101740 0.880937 -1.372591 10 6 0 0.849896 2.200078 0.158015 11 1 0 0.809628 2.328982 1.247444 12 1 0 1.898923 2.094458 -0.130728 13 1 0 0.460093 3.116667 -0.299543 14 1 0 0.516546 -0.234353 1.435165 15 17 0 2.242504 -0.688416 -0.110742 16 1 0 -0.266234 -1.685458 -1.143172 17 1 0 0.009743 -2.434825 0.428015 18 1 0 -1.957085 -1.240570 1.385773 19 1 0 -2.443074 -2.149120 -0.041306 20 1 0 -2.358590 -0.091695 -1.430596 21 1 0 -3.397581 0.194094 -0.037564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3780688 1.3361714 0.9117724 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.52003 -10.24481 -10.19875 -10.19104 -10.18955 Alpha occ. eigenvalues -- -10.18853 -10.18680 -10.17467 -9.43645 -7.20002 Alpha occ. eigenvalues -- -7.19081 -7.19073 -0.86454 -0.80765 -0.77024 Alpha occ. eigenvalues -- -0.72811 -0.67644 -0.61143 -0.59158 -0.56402 Alpha occ. eigenvalues -- -0.47569 -0.45750 -0.45306 -0.43964 -0.42380 Alpha occ. eigenvalues -- -0.39547 -0.38633 -0.37453 -0.36346 -0.35789 Alpha occ. eigenvalues -- -0.34215 -0.32832 -0.31837 -0.31250 -0.28419 Alpha occ. eigenvalues -- -0.28136 Alpha virt. eigenvalues -- 0.02531 0.08983 0.10011 0.10785 0.12885 Alpha virt. eigenvalues -- 0.14764 0.15579 0.16187 0.16558 0.16775 Alpha virt. eigenvalues -- 0.17634 0.18370 0.18556 0.18999 0.20425 Alpha virt. eigenvalues -- 0.23976 0.25220 0.25424 0.25615 0.26683 Alpha virt. eigenvalues -- 0.27739 0.41352 0.45110 0.46623 0.48251 Alpha virt. eigenvalues -- 0.49767 0.51402 0.52696 0.53652 0.55748 Alpha virt. eigenvalues -- 0.56767 0.59199 0.62857 0.63977 0.64488 Alpha virt. eigenvalues -- 0.66217 0.68437 0.69355 0.73333 0.75794 Alpha virt. eigenvalues -- 0.77943 0.80296 0.82182 0.82519 0.85710 Alpha virt. eigenvalues -- 0.86210 0.87293 0.88412 0.89607 0.90461 Alpha virt. eigenvalues -- 0.91145 0.92090 0.92877 0.93609 0.94716 Alpha virt. eigenvalues -- 0.95690 0.96194 0.96572 0.99595 1.00419 Alpha virt. eigenvalues -- 1.05601 1.11279 1.13650 1.20466 1.21333 Alpha virt. eigenvalues -- 1.34241 1.37709 1.39980 1.40980 1.49342 Alpha virt. eigenvalues -- 1.54133 1.61496 1.69230 1.70407 1.72174 Alpha virt. eigenvalues -- 1.72877 1.80202 1.87580 1.88128 1.88570 Alpha virt. eigenvalues -- 1.89783 1.95367 1.97530 1.98266 2.00420 Alpha virt. eigenvalues -- 2.01780 2.06457 2.07923 2.12367 2.18470 Alpha virt. eigenvalues -- 2.22011 2.23267 2.29249 2.32040 2.36945 Alpha virt. eigenvalues -- 2.37484 2.39450 2.42230 2.44724 2.50866 Alpha virt. eigenvalues -- 2.61704 2.64085 2.70787 2.72202 2.77912 Alpha virt. eigenvalues -- 2.79148 4.10803 4.21943 4.22941 4.29331 Alpha virt. eigenvalues -- 4.34457 4.54218 4.54524 4.61240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999301 0.380471 -0.044767 -0.011832 -0.035611 0.374405 2 C 0.380471 5.021626 0.354570 -0.033391 -0.013063 -0.045150 3 C -0.044767 0.354570 5.066838 0.352259 -0.033442 -0.013145 4 C -0.011832 -0.033391 0.352259 5.169670 0.353824 -0.036312 5 C -0.035611 -0.013063 -0.033442 0.353824 4.944521 0.367259 6 C 0.374405 -0.045150 -0.013145 -0.036312 0.367259 5.051402 7 H -0.030324 0.004761 0.000087 0.004943 -0.032916 0.368187 8 H -0.040677 -0.004646 -0.000733 -0.007489 -0.040051 0.366257 9 H -0.003122 -0.000631 -0.005065 -0.051693 0.374791 -0.044439 10 C 0.004227 0.000121 0.004445 -0.046327 0.378395 -0.047741 11 H 0.000051 -0.000024 0.000059 -0.006724 -0.034255 -0.005927 12 H -0.000153 -0.000007 0.000066 -0.005243 -0.025830 0.004410 13 H 0.000065 -0.000004 -0.000127 0.004986 -0.030463 -0.003844 14 H -0.000347 -0.002388 -0.044482 0.361432 -0.044556 -0.004426 15 Cl -0.000147 0.005267 -0.061629 0.237576 -0.057177 0.005035 16 H -0.004379 -0.037519 0.373716 -0.041851 -0.006661 -0.000688 17 H 0.004678 -0.031397 0.372961 -0.034197 0.004550 0.000023 18 H -0.041058 0.371772 -0.039785 -0.005206 -0.000977 -0.004505 19 H -0.031092 0.370684 -0.031286 0.004382 0.000167 0.004745 20 H 0.372824 -0.040676 -0.004404 -0.001063 -0.004995 -0.039802 21 H 0.368074 -0.032431 0.004748 0.000233 0.004314 -0.030972 7 8 9 10 11 12 1 C -0.030324 -0.040677 -0.003122 0.004227 0.000051 -0.000153 2 C 0.004761 -0.004646 -0.000631 0.000121 -0.000024 -0.000007 3 C 0.000087 -0.000733 -0.005065 0.004445 0.000059 0.000066 4 C 0.004943 -0.007489 -0.051693 -0.046327 -0.006724 -0.005243 5 C -0.032916 -0.040051 0.374791 0.378395 -0.034255 -0.025830 6 C 0.368187 0.366257 -0.044439 -0.047741 -0.005927 0.004410 7 H 0.593774 -0.036399 -0.005207 -0.004080 -0.000353 -0.000030 8 H -0.036399 0.615107 0.006301 -0.004606 0.005266 -0.000032 9 H -0.005207 0.006301 0.616624 -0.042579 0.005487 -0.002912 10 C -0.004080 -0.004606 -0.042579 5.111155 0.372134 0.371720 11 H -0.000353 0.005266 0.005487 0.372134 0.580315 -0.029191 12 H -0.000030 -0.000032 -0.002912 0.371720 -0.029191 0.535553 13 H 0.004781 -0.000289 -0.003344 0.369085 -0.031508 -0.027957 14 H -0.000140 0.005099 0.006695 -0.005685 0.005421 0.000021 15 Cl -0.000146 -0.000061 0.000658 -0.008780 0.000083 0.008432 16 H -0.000043 0.000163 0.005334 -0.000025 0.000006 0.000002 17 H 0.000013 -0.000031 -0.000089 -0.000132 0.000000 -0.000000 18 H -0.000056 0.004996 0.000152 -0.000032 -0.000006 0.000001 19 H -0.000172 -0.000048 -0.000030 0.000006 -0.000000 -0.000000 20 H -0.004139 0.005935 0.004780 0.000009 0.000005 0.000002 21 H -0.002239 -0.004300 -0.000042 -0.000144 0.000001 0.000002 13 14 15 16 17 18 1 C 0.000065 -0.000347 -0.000147 -0.004379 0.004678 -0.041058 2 C -0.000004 -0.002388 0.005267 -0.037519 -0.031397 0.371772 3 C -0.000127 -0.044482 -0.061629 0.373716 0.372961 -0.039785 4 C 0.004986 0.361432 0.237576 -0.041851 -0.034197 -0.005206 5 C -0.030463 -0.044556 -0.057177 -0.006661 0.004550 -0.000977 6 C -0.003844 -0.004426 0.005035 -0.000688 0.000023 -0.004505 7 H 0.004781 -0.000140 -0.000146 -0.000043 0.000013 -0.000056 8 H -0.000289 0.005099 -0.000061 0.000163 -0.000031 0.004996 9 H -0.003344 0.006695 0.000658 0.005334 -0.000089 0.000152 10 C 0.369085 -0.005685 -0.008780 -0.000025 -0.000132 -0.000032 11 H -0.031508 0.005421 0.000083 0.000006 0.000000 -0.000006 12 H -0.027957 0.000021 0.008432 0.000002 -0.000000 0.000001 13 H 0.576304 -0.000079 0.000051 0.000001 0.000002 0.000000 14 H -0.000079 0.593467 -0.048489 0.005964 -0.004873 0.004534 15 Cl 0.000051 -0.048489 17.032881 0.000312 -0.000168 -0.000051 16 H 0.000001 0.005964 0.000312 0.583049 -0.034088 0.005638 17 H 0.000002 -0.004873 -0.000168 -0.034088 0.575493 -0.003974 18 H 0.000000 0.004534 -0.000051 0.005638 -0.003974 0.609111 19 H -0.000000 -0.000100 -0.000158 -0.004472 -0.002532 -0.035911 20 H -0.000003 0.000143 -0.000049 0.004766 -0.000042 0.005939 21 H -0.000005 -0.000015 0.000011 -0.000032 -0.000151 -0.004333 19 20 21 1 C -0.031092 0.372824 0.368074 2 C 0.370684 -0.040676 -0.032431 3 C -0.031286 -0.004404 0.004748 4 C 0.004382 -0.001063 0.000233 5 C 0.000167 -0.004995 0.004314 6 C 0.004745 -0.039802 -0.030972 7 H -0.000172 -0.004139 -0.002239 8 H -0.000048 0.005935 -0.004300 9 H -0.000030 0.004780 -0.000042 10 C 0.000006 0.000009 -0.000144 11 H -0.000000 0.000005 0.000001 12 H -0.000000 0.000002 0.000002 13 H -0.000000 -0.000003 -0.000005 14 H -0.000100 0.000143 -0.000015 15 Cl -0.000158 -0.000049 0.000011 16 H -0.004472 0.004766 -0.000032 17 H -0.002532 -0.000042 -0.000151 18 H -0.035911 0.005939 -0.004333 19 H 0.590146 -0.004226 -0.002038 20 H -0.004226 0.607370 -0.036423 21 H -0.002038 -0.036423 0.599363 Mulliken charges: 1 1 C -0.260587 2 C -0.267945 3 C -0.250883 4 C -0.207978 5 C -0.067824 6 C -0.264771 7 H 0.139698 8 H 0.130238 9 H 0.138331 10 C -0.451166 11 H 0.139161 12 H 0.171146 13 H 0.142347 14 H 0.172803 15 Cl -0.113450 16 H 0.150809 17 H 0.153953 18 H 0.133752 19 H 0.141936 20 H 0.134050 21 H 0.136379 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009842 2 C 0.007743 3 C 0.053880 4 C -0.035174 5 C 0.070507 6 C 0.005165 10 C 0.001488 15 Cl -0.113450 Electronic spatial extent (au): = 1308.8891 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4738 Y= 0.5126 Z= 0.3420 Tot= 2.5494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2966 YY= -57.3330 ZZ= -57.0136 XY= 1.8330 XZ= 0.3352 YZ= -0.4257 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4155 YY= 1.5481 ZZ= 1.8674 XY= 1.8330 XZ= 0.3352 YZ= -0.4257 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5456 YYY= -3.3740 ZZZ= 0.7190 XYY= -0.0363 XXY= 1.9438 XXZ= -0.9004 XZZ= 1.8269 YZZ= -0.8075 YYZ= -1.1949 XYZ= -0.2402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -988.5924 YYYY= -630.0993 ZZZZ= -127.0445 XXXY= -1.2229 XXXZ= -7.4474 YYYX= -4.4090 YYYZ= -5.2370 ZZZX= 0.3552 ZZZY= 1.1634 XXYY= -272.3380 XXZZ= -189.3597 YYZZ= -127.3199 XXYZ= 0.8992 YYXZ= 1.5991 ZZXY= -1.5535 N-N= 4.705019398741D+02 E-N=-2.669046491916D+03 KE= 7.306039903157D+02 B after Tr= -0.001388 0.001504 0.000130 Rot= 1.000000 -0.000485 -0.000072 0.000729 Ang= -0.10 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 C,5,B9,6,A8,1,D7,0 H,10,B10,5,A9,6,D8,0 H,10,B11,5,A10,6,D9,0 H,10,B12,5,A11,6,D10,0 H,4,B13,3,A12,2,D11,0 Cl,4,B14,3,A13,2,D12,0 H,3,B15,2,A14,1,D13,0 H,3,B16,2,A15,1,D14,0 H,2,B17,1,A16,6,D15,0 H,2,B18,1,A17,6,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.53375281 B2=1.53761933 B3=1.52969459 B4=1.53659877 B5=1.53396089 B6=1.09744659 B7=1.10078978 B8=1.10007049 B9=1.53290416 B10=1.09776783 B11=1.09315359 B12=1.09610274 B13=1.09543904 B14=1.84334201 B15=1.09785093 B16=1.0952745 B17=1.09980601 B18=1.09689519 B19=1.09962173 B20=1.09719647 A1=110.99540977 A2=110.96703419 A3=113.11324094 A4=110.89193707 A5=110.43627609 A6=109.32971398 A7=108.05053338 A8=110.69773536 A9=110.92218465 A10=111.63083566 A11=110.35826681 A12=110.24109358 A13=108.45048212 A14=109.71237654 A15=110.82982594 A16=109.43614287 A17=110.79649315 A18=109.31442721 A19=110.43428391 D1=55.28725366 D2=-56.34988874 D3=-54.9474841 D4=177.69034968 D5=-65.77600857 D6=61.64892061 D7=-179.39990976 D8=62.69494933 D9=-176.83383437 D10=-56.50768172 D11=66.77790753 D12=-179.96549105 D13=-64.81543184 D14=177.29219106 D15=66.05679237 D16=-176.79614716 D17=65.78315324 D18=-177.25953429 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C7H13Cl1\BESSELMAN\24-Jul-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H13Cl R,R-1-chlo ro-2-methylcyclohexane\\0,1\C,-0.0241581947,0.0064194408,-0.000690008\ C,-0.0053027865,-0.0166745542,1.5327730064\C,1.4366690792,0.0008723748 ,2.0663294205\C,2.2111110552,1.1976529773,1.5114228127\C,2.2291900429, 1.2448546428,-0.0243444021\C,0.7710949092,1.2023308688,-0.5395817992\H ,0.7872389087,1.1886721161,-1.6368246253\H,0.264964745,2.1362956768,-0 .2509988079\H,2.7401162922,0.3346422499,-0.3716523919\C,2.9661810907,2 .4668684401,-0.5840958118\H,2.4978019716,3.3984059108,-0.2406527303\H, 4.0144122992,2.4820636942,-0.2743132751\H,2.9336050136,2.4629967318,-1 .6797075205\H,1.7958205828,2.1325064053,1.9033023598\Cl,3.9236358449,1 .150627844,2.1918324212\H,1.9530936625,-0.9208953294,1.7681237497\H,1. 4465039948,0.0326955135,3.1610973372\H,-0.55074584,0.8569082635,1.9186 722143\H,-0.5259645427,-0.903085286,1.9153516305\H,0.4138021463,-0.926 592317,-0.3838971908\H,-1.0564803246,0.0428443645,-0.3705877432\\Versi on=ES64L-G16RevC.01\State=1-A\HF=-734.7947093\RMSD=2.472e-09\RMSF=1.23 5e-05\Dipole=-0.9028377,-0.0674275,-0.4317089\Quadrupole=-1.598732,1.2 572383,0.3414937,-0.1603514,-2.1683589,-0.1252372\PG=C01 [X(C7H13Cl1)] \\@ The archive entry for this job was punched. CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 18 minutes 5.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 31.8 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 08:57:03 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=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: "/scratch/webmo-13362/509387/Gau-30030.chk" ---------------------------------------- C7H13Cl R,R-1-chloro-2-methylcyclohexane ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0241581947,0.0064194408,-0.000690008 C,0,-0.0053027865,-0.0166745542,1.5327730064 C,0,1.4366690792,0.0008723748,2.0663294205 C,0,2.2111110552,1.1976529773,1.5114228127 C,0,2.2291900429,1.2448546428,-0.0243444021 C,0,0.7710949092,1.2023308688,-0.5395817992 H,0,0.7872389087,1.1886721161,-1.6368246253 H,0,0.264964745,2.1362956768,-0.2509988079 H,0,2.7401162922,0.3346422499,-0.3716523919 C,0,2.9661810907,2.4668684401,-0.5840958118 H,0,2.4978019716,3.3984059108,-0.2406527303 H,0,4.0144122992,2.4820636942,-0.2743132751 H,0,2.9336050136,2.4629967318,-1.6797075205 H,0,1.7958205828,2.1325064053,1.9033023598 Cl,0,3.9236358449,1.150627844,2.1918324212 H,0,1.9530936625,-0.9208953294,1.7681237497 H,0,1.4465039948,0.0326955135,3.1610973372 H,0,-0.55074584,0.8569082635,1.9186722143 H,0,-0.5259645427,-0.903085286,1.9153516305 H,0,0.4138021463,-0.926592317,-0.3838971908 H,0,-1.0564803246,0.0428443645,-0.3705877432 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.534 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0972 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5376 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.0998 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.0969 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5297 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0979 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0953 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5366 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.0954 calculate D2E/DX2 analytically ! ! R13 R(4,15) 1.8433 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.547 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.1001 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.5329 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.1008 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0978 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.0932 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.0961 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.8919 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.3144 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 110.4343 calculate D2E/DX2 analytically ! ! A4 A(6,1,20) 109.426 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 110.0878 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.5837 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.9954 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 109.4361 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 110.7965 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 109.5284 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 109.4714 calculate D2E/DX2 analytically ! ! A12 A(18,2,19) 106.5048 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.967 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 109.7124 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 110.8298 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 108.675 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 109.5915 calculate D2E/DX2 analytically ! ! A18 A(16,3,17) 106.9581 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.1132 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 110.2411 calculate D2E/DX2 analytically ! ! A21 A(3,4,15) 108.4505 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 109.6205 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 111.0247 calculate D2E/DX2 analytically ! ! A24 A(14,4,15) 104.0004 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 108.7194 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 107.193 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 113.2725 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 108.0505 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 110.6977 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 108.7247 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 113.1446 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.4363 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.3297 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 108.6305 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 108.8276 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.2265 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 110.9222 calculate D2E/DX2 analytically ! ! A38 A(5,10,12) 111.6308 calculate D2E/DX2 analytically ! ! A39 A(5,10,13) 110.3583 calculate D2E/DX2 analytically ! ! A40 A(11,10,12) 107.9796 calculate D2E/DX2 analytically ! ! A41 A(11,10,13) 107.6398 calculate D2E/DX2 analytically ! ! A42 A(12,10,13) 108.168 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.9475 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,18) 66.0568 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) -176.7961 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 65.7832 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,18) -173.2126 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) -56.0655 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -177.2595 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,18) -56.2553 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,19) 60.8918 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 55.6822 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 177.6903 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -65.776 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) -64.9823 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) 57.0258 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,8) 173.5594 calculate D2E/DX2 analytically ! ! D16 D(21,1,6,5) 178.1957 calculate D2E/DX2 analytically ! ! D17 D(21,1,6,7) -59.7961 calculate D2E/DX2 analytically ! ! D18 D(21,1,6,8) 56.7375 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.2873 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,16) -64.8154 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,17) 177.2922 calculate D2E/DX2 analytically ! ! D22 D(18,2,3,4) -65.6626 calculate D2E/DX2 analytically ! ! D23 D(18,2,3,16) 174.2347 calculate D2E/DX2 analytically ! ! D24 D(18,2,3,17) 56.3423 calculate D2E/DX2 analytically ! ! D25 D(19,2,3,4) 177.9064 calculate D2E/DX2 analytically ! ! D26 D(19,2,3,16) 57.8037 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,17) -60.0887 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -56.3499 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,14) 66.7779 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,15) -179.9655 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 64.3681 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,14) -172.5041 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,15) -59.2475 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,5) -179.0742 calculate D2E/DX2 analytically ! ! D35 D(17,3,4,14) -55.9464 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,15) 57.3102 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 54.6614 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -61.9102 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) 178.1639 calculate D2E/DX2 analytically ! ! D40 D(14,4,5,6) -68.809 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,9) 174.6195 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,10) 54.6936 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,6) 176.8492 calculate D2E/DX2 analytically ! ! D44 D(15,4,5,9) 60.2777 calculate D2E/DX2 analytically ! ! D45 D(15,4,5,10) -59.6482 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -54.3714 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -177.3847 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 67.3692 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 61.6489 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -61.3644 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -176.6105 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) -179.3999 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) 57.5867 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) -57.6594 calculate D2E/DX2 analytically ! ! D55 D(4,5,10,11) -59.7145 calculate D2E/DX2 analytically ! ! D56 D(4,5,10,12) 60.7568 calculate D2E/DX2 analytically ! ! D57 D(4,5,10,13) -178.9171 calculate D2E/DX2 analytically ! ! D58 D(6,5,10,11) 62.6949 calculate D2E/DX2 analytically ! ! D59 D(6,5,10,12) -176.8338 calculate D2E/DX2 analytically ! ! D60 D(6,5,10,13) -56.5077 calculate D2E/DX2 analytically ! ! D61 D(9,5,10,11) -178.7624 calculate D2E/DX2 analytically ! ! D62 D(9,5,10,12) -58.2912 calculate D2E/DX2 analytically ! ! D63 D(9,5,10,13) 62.035 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.024158 0.006419 -0.000690 2 6 0 -0.005303 -0.016675 1.532773 3 6 0 1.436669 0.000872 2.066329 4 6 0 2.211111 1.197653 1.511423 5 6 0 2.229190 1.244855 -0.024344 6 6 0 0.771095 1.202331 -0.539582 7 1 0 0.787239 1.188672 -1.636825 8 1 0 0.264965 2.136296 -0.250999 9 1 0 2.740116 0.334642 -0.371652 10 6 0 2.966181 2.466868 -0.584096 11 1 0 2.497802 3.398406 -0.240653 12 1 0 4.014412 2.482064 -0.274313 13 1 0 2.933605 2.462997 -1.679708 14 1 0 1.795821 2.132506 1.903302 15 17 0 3.923636 1.150628 2.191832 16 1 0 1.953094 -0.920895 1.768124 17 1 0 1.446504 0.032696 3.161097 18 1 0 -0.550746 0.856908 1.918672 19 1 0 -0.525965 -0.903085 1.915352 20 1 0 0.413802 -0.926592 -0.383897 21 1 0 -1.056480 0.042844 -0.370588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533753 0.000000 3 C 2.531129 1.537619 0.000000 4 C 2.949907 2.527358 1.529695 0.000000 5 C 2.571354 3.001504 2.558613 1.536599 0.000000 6 C 1.533961 2.526543 2.945720 2.506050 1.547036 7 H 2.175551 3.482432 3.942839 3.455279 2.163902 8 H 2.163936 2.808944 3.361984 2.788309 2.168921 9 H 2.808301 3.359700 2.784624 2.137898 1.100070 10 C 3.916159 4.413483 3.930051 2.563637 1.532904 11 H 4.233608 4.590572 4.241627 2.827592 2.180992 12 H 4.744864 5.066297 4.275474 2.844373 2.186364 13 H 4.195502 5.010587 4.726062 3.508049 2.172625 14 H 3.384931 2.828483 2.167817 1.095439 2.166000 15 Cl 4.658481 4.151327 2.742753 1.843342 2.791320 16 H 2.810363 2.169867 1.097851 2.149585 2.824826 17 H 3.487182 2.182114 1.095274 2.159439 3.496994 18 H 2.164388 1.099806 2.168967 2.812439 3.413775 19 H 2.179501 1.096895 2.166071 3.473880 3.995866 20 H 1.099622 2.162689 2.812483 3.366746 2.853085 21 H 1.097196 2.175155 3.486563 3.943691 3.515728 6 7 8 9 10 6 C 0.000000 7 H 1.097447 0.000000 8 H 1.100790 1.758202 0.000000 9 H 2.158270 2.478660 3.063803 0.000000 10 C 2.533661 2.736752 2.741679 2.154675 0.000000 11 H 2.809559 3.123819 2.564876 3.076122 1.097768 12 H 3.496740 3.734159 3.765429 2.498945 1.093154 13 H 2.750566 2.496524 3.044599 2.505661 1.096103 14 H 2.807663 3.800074 2.642829 3.049497 2.769240 15 Cl 4.171548 4.949449 4.508308 2.939048 3.217916 16 H 3.351226 4.171710 4.033987 2.602772 4.246908 17 H 3.939448 4.979053 4.178943 3.774245 4.718166 18 H 2.812400 3.813375 2.647582 4.043281 4.607016 19 H 3.484514 4.326420 3.815296 4.174882 5.458837 20 H 2.164304 2.486690 3.069381 2.646243 4.250917 21 H 2.170944 2.513081 2.478519 3.807794 4.701413 11 12 13 14 15 11 H 0.000000 12 H 1.772265 0.000000 13 H 1.770817 1.773032 0.000000 14 H 2.586856 3.128314 3.773823 0.000000 15 Cl 3.605897 2.804075 4.206102 2.361130 0.000000 16 H 4.794607 4.472216 4.929469 3.060436 2.890290 17 H 4.899504 4.939191 5.617048 2.472504 2.885382 18 H 4.518356 5.318927 5.260091 2.670910 4.492324 19 H 5.682811 6.071976 6.018603 3.821734 4.908475 20 H 4.803039 4.959369 4.417900 4.061938 4.823708 21 H 4.889744 5.627878 4.846825 4.203913 5.709180 16 17 18 19 20 16 H 0.000000 17 H 1.762482 0.000000 18 H 3.074486 2.492379 0.000000 19 H 2.483490 2.513603 1.760171 0.000000 20 H 2.645873 3.814930 3.068070 2.484001 0.000000 21 H 3.815811 4.328722 2.481769 2.530168 1.761169 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358024 0.008749 -0.335572 2 6 0 -1.844712 -1.292730 0.292967 3 6 0 -0.367380 -1.530276 -0.061061 4 6 0 0.492209 -0.331637 0.344326 5 6 0 0.018317 0.989512 -0.281075 6 6 0 -1.474709 1.196370 0.067353 7 1 0 -1.824037 2.116102 -0.418910 8 1 0 -1.566235 1.367449 1.150909 9 1 0 0.101740 0.880937 -1.372591 10 6 0 0.849896 2.200078 0.158015 11 1 0 0.809628 2.328982 1.247444 12 1 0 1.898923 2.094458 -0.130728 13 1 0 0.460093 3.116667 -0.299543 14 1 0 0.516546 -0.234353 1.435165 15 17 0 2.242504 -0.688416 -0.110742 16 1 0 -0.266234 -1.685458 -1.143172 17 1 0 0.009743 -2.434825 0.428015 18 1 0 -1.957085 -1.240570 1.385773 19 1 0 -2.443074 -2.149120 -0.041306 20 1 0 -2.358590 -0.091695 -1.430596 21 1 0 -3.397581 0.194094 -0.037564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3780688 1.3361714 0.9117724 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.5019398741 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509387/Gau-30030.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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(RB3LYP) = -734.794709309 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0057 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 150 NOA= 36 NOB= 36 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=75836811. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.22D-15 1.52D-09 XBig12= 6.24D+01 2.91D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.22D-15 1.52D-09 XBig12= 3.80D+00 5.28D-01. 63 vectors produced by pass 2 Test12= 6.22D-15 1.52D-09 XBig12= 8.74D-02 4.00D-02. 63 vectors produced by pass 3 Test12= 6.22D-15 1.52D-09 XBig12= 1.65D-04 1.45D-03. 63 vectors produced by pass 4 Test12= 6.22D-15 1.52D-09 XBig12= 1.48D-07 4.01D-05. 25 vectors produced by pass 5 Test12= 6.22D-15 1.52D-09 XBig12= 8.74D-11 9.43D-07. 3 vectors produced by pass 6 Test12= 6.22D-15 1.52D-09 XBig12= 5.51D-14 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 343 with 66 vectors. Isotropic polarizability for W= 0.000000 81.71 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.52003 -10.24481 -10.19875 -10.19104 -10.18955 Alpha occ. eigenvalues -- -10.18853 -10.18680 -10.17467 -9.43645 -7.20002 Alpha occ. eigenvalues -- -7.19081 -7.19073 -0.86454 -0.80765 -0.77024 Alpha occ. eigenvalues -- -0.72811 -0.67644 -0.61143 -0.59158 -0.56402 Alpha occ. eigenvalues -- -0.47569 -0.45750 -0.45306 -0.43964 -0.42380 Alpha occ. eigenvalues -- -0.39547 -0.38633 -0.37453 -0.36346 -0.35789 Alpha occ. eigenvalues -- -0.34215 -0.32832 -0.31837 -0.31250 -0.28419 Alpha occ. eigenvalues -- -0.28136 Alpha virt. eigenvalues -- 0.02531 0.08983 0.10011 0.10785 0.12885 Alpha virt. eigenvalues -- 0.14764 0.15579 0.16187 0.16558 0.16775 Alpha virt. eigenvalues -- 0.17634 0.18370 0.18556 0.18999 0.20425 Alpha virt. eigenvalues -- 0.23976 0.25220 0.25424 0.25615 0.26683 Alpha virt. eigenvalues -- 0.27739 0.41352 0.45110 0.46623 0.48251 Alpha virt. eigenvalues -- 0.49767 0.51402 0.52696 0.53652 0.55748 Alpha virt. eigenvalues -- 0.56767 0.59199 0.62857 0.63977 0.64488 Alpha virt. eigenvalues -- 0.66217 0.68437 0.69355 0.73333 0.75794 Alpha virt. eigenvalues -- 0.77943 0.80296 0.82182 0.82519 0.85710 Alpha virt. eigenvalues -- 0.86210 0.87293 0.88412 0.89607 0.90461 Alpha virt. eigenvalues -- 0.91145 0.92090 0.92877 0.93609 0.94716 Alpha virt. eigenvalues -- 0.95690 0.96194 0.96572 0.99595 1.00419 Alpha virt. eigenvalues -- 1.05600 1.11279 1.13650 1.20466 1.21333 Alpha virt. eigenvalues -- 1.34241 1.37709 1.39980 1.40980 1.49342 Alpha virt. eigenvalues -- 1.54133 1.61496 1.69230 1.70407 1.72174 Alpha virt. eigenvalues -- 1.72877 1.80202 1.87580 1.88128 1.88570 Alpha virt. eigenvalues -- 1.89783 1.95367 1.97530 1.98266 2.00420 Alpha virt. eigenvalues -- 2.01780 2.06457 2.07923 2.12367 2.18470 Alpha virt. eigenvalues -- 2.22011 2.23267 2.29249 2.32040 2.36945 Alpha virt. eigenvalues -- 2.37484 2.39450 2.42230 2.44724 2.50866 Alpha virt. eigenvalues -- 2.61704 2.64085 2.70787 2.72202 2.77912 Alpha virt. eigenvalues -- 2.79148 4.10803 4.21943 4.22941 4.29331 Alpha virt. eigenvalues -- 4.34457 4.54218 4.54524 4.61240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999301 0.380471 -0.044767 -0.011832 -0.035611 0.374405 2 C 0.380471 5.021626 0.354570 -0.033391 -0.013063 -0.045150 3 C -0.044767 0.354570 5.066838 0.352259 -0.033442 -0.013145 4 C -0.011832 -0.033391 0.352259 5.169670 0.353824 -0.036312 5 C -0.035611 -0.013063 -0.033442 0.353824 4.944522 0.367259 6 C 0.374405 -0.045150 -0.013145 -0.036312 0.367259 5.051402 7 H -0.030324 0.004761 0.000087 0.004943 -0.032916 0.368187 8 H -0.040677 -0.004646 -0.000733 -0.007489 -0.040051 0.366257 9 H -0.003122 -0.000631 -0.005065 -0.051693 0.374791 -0.044439 10 C 0.004227 0.000121 0.004445 -0.046327 0.378394 -0.047741 11 H 0.000051 -0.000024 0.000059 -0.006724 -0.034255 -0.005927 12 H -0.000153 -0.000007 0.000066 -0.005243 -0.025830 0.004410 13 H 0.000065 -0.000004 -0.000127 0.004986 -0.030463 -0.003844 14 H -0.000347 -0.002388 -0.044482 0.361432 -0.044556 -0.004426 15 Cl -0.000147 0.005267 -0.061629 0.237576 -0.057177 0.005035 16 H -0.004379 -0.037519 0.373716 -0.041851 -0.006661 -0.000688 17 H 0.004678 -0.031397 0.372961 -0.034197 0.004550 0.000023 18 H -0.041058 0.371772 -0.039785 -0.005206 -0.000977 -0.004505 19 H -0.031092 0.370684 -0.031286 0.004382 0.000167 0.004745 20 H 0.372824 -0.040676 -0.004404 -0.001063 -0.004995 -0.039802 21 H 0.368074 -0.032431 0.004748 0.000233 0.004314 -0.030972 7 8 9 10 11 12 1 C -0.030324 -0.040677 -0.003122 0.004227 0.000051 -0.000153 2 C 0.004761 -0.004646 -0.000631 0.000121 -0.000024 -0.000007 3 C 0.000087 -0.000733 -0.005065 0.004445 0.000059 0.000066 4 C 0.004943 -0.007489 -0.051693 -0.046327 -0.006724 -0.005243 5 C -0.032916 -0.040051 0.374791 0.378394 -0.034255 -0.025830 6 C 0.368187 0.366257 -0.044439 -0.047741 -0.005927 0.004410 7 H 0.593774 -0.036399 -0.005207 -0.004080 -0.000353 -0.000030 8 H -0.036399 0.615107 0.006301 -0.004606 0.005266 -0.000032 9 H -0.005207 0.006301 0.616624 -0.042579 0.005487 -0.002912 10 C -0.004080 -0.004606 -0.042579 5.111156 0.372134 0.371720 11 H -0.000353 0.005266 0.005487 0.372134 0.580315 -0.029191 12 H -0.000030 -0.000032 -0.002912 0.371720 -0.029191 0.535553 13 H 0.004781 -0.000289 -0.003344 0.369085 -0.031508 -0.027957 14 H -0.000140 0.005099 0.006695 -0.005685 0.005421 0.000021 15 Cl -0.000146 -0.000061 0.000658 -0.008780 0.000083 0.008432 16 H -0.000043 0.000163 0.005334 -0.000025 0.000006 0.000002 17 H 0.000013 -0.000031 -0.000089 -0.000132 0.000000 -0.000000 18 H -0.000056 0.004996 0.000152 -0.000032 -0.000006 0.000001 19 H -0.000172 -0.000048 -0.000030 0.000006 -0.000000 -0.000000 20 H -0.004139 0.005935 0.004780 0.000009 0.000005 0.000002 21 H -0.002239 -0.004300 -0.000042 -0.000144 0.000001 0.000002 13 14 15 16 17 18 1 C 0.000065 -0.000347 -0.000147 -0.004379 0.004678 -0.041058 2 C -0.000004 -0.002388 0.005267 -0.037519 -0.031397 0.371772 3 C -0.000127 -0.044482 -0.061629 0.373716 0.372961 -0.039785 4 C 0.004986 0.361432 0.237576 -0.041851 -0.034197 -0.005206 5 C -0.030463 -0.044556 -0.057177 -0.006661 0.004550 -0.000977 6 C -0.003844 -0.004426 0.005035 -0.000688 0.000023 -0.004505 7 H 0.004781 -0.000140 -0.000146 -0.000043 0.000013 -0.000056 8 H -0.000289 0.005099 -0.000061 0.000163 -0.000031 0.004996 9 H -0.003344 0.006695 0.000658 0.005334 -0.000089 0.000152 10 C 0.369085 -0.005685 -0.008780 -0.000025 -0.000132 -0.000032 11 H -0.031508 0.005421 0.000083 0.000006 0.000000 -0.000006 12 H -0.027957 0.000021 0.008432 0.000002 -0.000000 0.000001 13 H 0.576304 -0.000079 0.000051 0.000001 0.000002 0.000000 14 H -0.000079 0.593467 -0.048489 0.005964 -0.004873 0.004534 15 Cl 0.000051 -0.048489 17.032881 0.000312 -0.000168 -0.000051 16 H 0.000001 0.005964 0.000312 0.583049 -0.034088 0.005638 17 H 0.000002 -0.004873 -0.000168 -0.034088 0.575493 -0.003974 18 H 0.000000 0.004534 -0.000051 0.005638 -0.003974 0.609111 19 H -0.000000 -0.000100 -0.000158 -0.004472 -0.002532 -0.035911 20 H -0.000003 0.000143 -0.000049 0.004766 -0.000042 0.005939 21 H -0.000005 -0.000015 0.000011 -0.000032 -0.000151 -0.004333 19 20 21 1 C -0.031092 0.372824 0.368074 2 C 0.370684 -0.040676 -0.032431 3 C -0.031286 -0.004404 0.004748 4 C 0.004382 -0.001063 0.000233 5 C 0.000167 -0.004995 0.004314 6 C 0.004745 -0.039802 -0.030972 7 H -0.000172 -0.004139 -0.002239 8 H -0.000048 0.005935 -0.004300 9 H -0.000030 0.004780 -0.000042 10 C 0.000006 0.000009 -0.000144 11 H -0.000000 0.000005 0.000001 12 H -0.000000 0.000002 0.000002 13 H -0.000000 -0.000003 -0.000005 14 H -0.000100 0.000143 -0.000015 15 Cl -0.000158 -0.000049 0.000011 16 H -0.004472 0.004766 -0.000032 17 H -0.002532 -0.000042 -0.000151 18 H -0.035911 0.005939 -0.004333 19 H 0.590146 -0.004226 -0.002038 20 H -0.004226 0.607370 -0.036423 21 H -0.002038 -0.036423 0.599363 Mulliken charges: 1 1 C -0.260587 2 C -0.267945 3 C -0.250883 4 C -0.207978 5 C -0.067824 6 C -0.264771 7 H 0.139698 8 H 0.130238 9 H 0.138331 10 C -0.451166 11 H 0.139161 12 H 0.171146 13 H 0.142347 14 H 0.172803 15 Cl -0.113450 16 H 0.150809 17 H 0.153953 18 H 0.133752 19 H 0.141936 20 H 0.134050 21 H 0.136379 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009842 2 C 0.007743 3 C 0.053879 4 C -0.035174 5 C 0.070507 6 C 0.005165 10 C 0.001488 15 Cl -0.113450 APT charges: 1 1 C 0.112923 2 C 0.126876 3 C 0.039332 4 C 0.464002 5 C 0.041978 6 C 0.111195 7 H -0.057355 8 H -0.043514 9 H -0.049256 10 C 0.059178 11 H -0.023325 12 H 0.002424 13 H -0.026640 14 H -0.060774 15 Cl -0.428058 16 H -0.024121 17 H -0.034439 18 H -0.046235 19 H -0.058327 20 H -0.047291 21 H -0.058572 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007059 2 C 0.022314 3 C -0.019228 4 C 0.403227 5 C -0.007277 6 C 0.010326 10 C 0.011637 15 Cl -0.428058 Electronic spatial extent (au): = 1308.8891 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4738 Y= 0.5126 Z= 0.3420 Tot= 2.5494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2966 YY= -57.3330 ZZ= -57.0136 XY= 1.8330 XZ= 0.3352 YZ= -0.4257 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4155 YY= 1.5481 ZZ= 1.8674 XY= 1.8330 XZ= 0.3352 YZ= -0.4257 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5456 YYY= -3.3740 ZZZ= 0.7190 XYY= -0.0363 XXY= 1.9438 XXZ= -0.9004 XZZ= 1.8269 YZZ= -0.8075 YYZ= -1.1949 XYZ= -0.2402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -988.5923 YYYY= -630.0992 ZZZZ= -127.0445 XXXY= -1.2229 XXXZ= -7.4474 YYYX= -4.4090 YYYZ= -5.2370 ZZZX= 0.3552 ZZZY= 1.1634 XXYY= -272.3380 XXZZ= -189.3597 YYZZ= -127.3199 XXYZ= 0.8992 YYXZ= 1.5991 ZZXY= -1.5535 N-N= 4.705019398741D+02 E-N=-2.669046496103D+03 KE= 7.306039916937D+02 Exact polarizability: 95.547 -1.023 81.996 -1.478 0.133 67.591 Approx polarizability: 126.584 -4.873 106.226 -4.479 0.834 106.322 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 --- -0.0035 -0.0032 -0.0031 1.8514 5.8562 8.9436 Low frequencies --- 104.6804 179.8300 212.6032 Diagonal vibrational polarizability: 6.4708390 1.9800681 2.1982732 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 -- 104.6793 179.8300 212.6031 Red. masses -- 2.9974 2.2496 1.4189 Frc consts -- 0.0194 0.0429 0.0378 IR Inten -- 0.4971 0.2964 0.3183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.13 0.05 0.03 -0.10 0.01 0.00 -0.03 2 6 0.01 -0.05 -0.09 -0.05 -0.02 -0.12 -0.02 0.01 0.01 3 6 -0.00 0.01 -0.17 0.02 -0.01 0.15 -0.02 -0.04 0.03 4 6 -0.03 -0.01 -0.05 0.01 0.02 0.10 -0.02 -0.03 -0.01 5 6 -0.03 -0.01 -0.04 -0.02 -0.00 0.07 -0.01 -0.03 -0.01 6 6 0.01 -0.01 0.15 0.00 -0.03 0.15 0.00 0.01 -0.02 7 1 -0.03 0.04 0.26 -0.00 0.06 0.33 0.02 -0.00 -0.05 8 1 0.15 -0.09 0.17 0.00 -0.24 0.19 -0.02 0.02 -0.03 9 1 -0.17 -0.05 -0.05 -0.11 -0.07 0.07 -0.02 -0.02 -0.01 10 6 0.04 -0.01 -0.20 0.02 0.03 -0.10 0.08 -0.09 0.01 11 1 0.22 0.03 -0.20 0.10 0.15 -0.11 0.53 -0.44 0.07 12 1 -0.01 -0.02 -0.37 0.00 -0.02 -0.16 -0.04 0.07 -0.45 13 1 -0.03 -0.02 -0.17 0.00 -0.02 -0.18 -0.18 0.02 0.46 14 1 -0.13 -0.05 -0.05 0.09 0.05 0.09 -0.03 -0.01 -0.01 15 17 0.02 0.02 0.12 -0.02 0.01 -0.04 -0.01 0.07 0.00 16 1 -0.02 0.14 -0.19 0.18 -0.14 0.18 -0.02 -0.09 0.04 17 1 0.02 -0.04 -0.28 -0.04 0.04 0.30 -0.04 -0.02 0.08 18 1 0.05 -0.22 -0.08 -0.27 -0.11 -0.14 -0.03 0.04 0.01 19 1 -0.00 -0.00 -0.20 0.03 -0.00 -0.31 -0.04 0.01 0.04 20 1 -0.19 0.18 0.12 0.24 0.14 -0.11 0.05 -0.02 -0.02 21 1 -0.01 0.02 0.29 0.00 -0.01 -0.26 -0.00 0.01 -0.07 4 5 6 A A A Frequencies -- 241.8483 308.7077 325.1838 Red. masses -- 2.1869 4.7517 1.6892 Frc consts -- 0.0754 0.2668 0.1052 IR Inten -- 1.6268 4.1755 0.0702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.13 0.13 -0.04 0.08 -0.03 -0.11 2 6 -0.04 0.00 0.00 -0.15 0.14 -0.00 0.03 0.07 0.11 3 6 -0.04 -0.06 -0.00 -0.11 -0.04 0.05 -0.04 -0.00 -0.08 4 6 -0.03 -0.08 0.02 0.06 -0.10 -0.04 -0.02 -0.03 -0.05 5 6 0.01 -0.08 0.02 -0.03 -0.11 -0.03 -0.03 0.01 0.03 6 6 0.02 0.01 -0.01 -0.01 -0.03 0.04 -0.02 -0.03 0.09 7 1 0.06 0.01 -0.05 0.10 0.08 0.18 -0.04 0.04 0.25 8 1 0.02 0.05 -0.02 0.06 -0.16 0.07 -0.03 -0.24 0.12 9 1 0.02 -0.12 0.02 -0.06 -0.09 -0.03 -0.10 0.05 0.02 10 6 0.10 -0.14 -0.00 -0.20 -0.03 0.00 0.01 0.00 -0.03 11 1 -0.27 0.15 -0.05 -0.24 -0.08 0.01 0.01 0.08 -0.04 12 1 0.18 -0.44 0.39 -0.18 0.18 0.01 0.00 -0.06 -0.02 13 1 0.46 -0.18 -0.38 -0.37 -0.08 0.05 0.04 -0.01 -0.09 14 1 -0.04 -0.10 0.03 0.13 -0.09 -0.05 -0.05 -0.08 -0.05 15 17 -0.01 0.13 -0.01 0.24 0.01 -0.00 -0.01 0.00 0.02 16 1 -0.04 -0.05 -0.00 -0.12 -0.18 0.07 -0.18 0.08 -0.11 17 1 -0.08 -0.08 -0.01 -0.27 -0.05 0.15 0.01 -0.04 -0.19 18 1 -0.03 -0.00 0.00 -0.15 0.23 -0.01 0.20 0.34 0.12 19 1 -0.08 0.03 0.00 -0.17 0.13 0.07 -0.06 0.02 0.40 20 1 -0.05 0.02 0.01 -0.14 0.16 -0.04 0.39 -0.10 -0.10 21 1 -0.00 0.05 0.04 -0.11 0.18 -0.01 -0.01 -0.05 -0.40 7 8 9 A A A Frequencies -- 342.7011 383.9282 430.9083 Red. masses -- 2.1269 3.1850 3.6141 Frc consts -- 0.1472 0.2766 0.3954 IR Inten -- 0.3447 3.0556 0.6806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.14 0.06 0.04 0.06 0.13 0.02 2 6 0.01 0.02 -0.00 -0.01 -0.01 0.01 0.22 0.13 -0.07 3 6 -0.01 0.04 -0.07 -0.04 -0.11 -0.02 0.18 -0.10 -0.01 4 6 0.03 -0.08 0.19 -0.00 -0.10 -0.02 0.00 -0.06 -0.01 5 6 0.02 -0.08 0.18 0.14 -0.07 -0.05 -0.14 -0.07 0.01 6 6 -0.02 0.02 -0.06 0.22 -0.03 -0.00 -0.08 0.17 0.03 7 1 0.11 -0.06 -0.30 0.22 0.00 0.06 0.02 0.14 -0.09 8 1 -0.21 0.24 -0.11 0.33 -0.06 0.01 -0.11 0.27 0.01 9 1 0.09 -0.22 0.20 0.19 -0.07 -0.05 -0.22 -0.09 0.00 10 6 -0.02 0.04 -0.06 -0.13 0.10 -0.00 -0.13 -0.13 -0.01 11 1 0.18 0.19 -0.07 -0.24 0.08 -0.00 -0.16 -0.14 -0.01 12 1 -0.07 0.13 -0.26 -0.08 0.47 0.04 -0.12 -0.12 0.01 13 1 -0.22 -0.07 -0.11 -0.43 -0.02 0.00 -0.12 -0.12 -0.00 14 1 0.07 -0.23 0.20 -0.10 -0.10 -0.02 -0.04 -0.06 -0.01 15 17 0.00 0.00 -0.03 -0.11 0.05 0.01 -0.05 -0.02 0.01 16 1 -0.04 0.34 -0.12 -0.06 -0.15 -0.01 0.32 -0.28 0.03 17 1 -0.04 -0.12 -0.33 -0.05 -0.10 0.01 0.06 -0.04 0.21 18 1 0.06 0.03 0.00 0.01 -0.03 0.02 0.33 0.20 -0.06 19 1 -0.00 0.02 0.03 -0.11 0.07 -0.01 0.11 0.16 0.06 20 1 -0.02 -0.03 -0.01 0.12 0.06 0.04 0.03 0.22 0.01 21 1 -0.02 0.01 -0.02 0.16 0.17 0.05 0.04 -0.10 0.08 10 11 12 A A A Frequencies -- 464.3088 540.8873 728.1878 Red. masses -- 2.7255 1.8097 3.1181 Frc consts -- 0.3462 0.3119 0.9742 IR Inten -- 3.1630 1.7666 38.0478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.05 0.13 0.01 0.05 -0.06 -0.01 0.03 2 6 0.05 0.10 -0.02 -0.04 -0.06 0.05 -0.03 0.05 0.02 3 6 0.06 0.19 0.01 -0.03 0.09 0.01 0.01 0.10 0.01 4 6 0.08 0.07 0.10 -0.03 0.05 0.03 0.29 -0.04 -0.22 5 6 0.04 -0.10 -0.08 -0.05 -0.03 -0.06 0.03 -0.06 0.08 6 6 0.06 -0.14 -0.01 0.02 0.07 0.02 -0.03 -0.05 0.05 7 1 0.08 0.02 0.28 0.01 -0.01 -0.13 0.15 -0.17 -0.32 8 1 0.20 -0.41 0.05 0.06 0.23 -0.00 -0.23 0.29 -0.03 9 1 0.09 -0.19 -0.07 -0.10 -0.09 -0.06 -0.11 0.14 0.05 10 6 -0.05 -0.13 0.00 -0.08 -0.11 -0.01 -0.01 -0.03 0.01 11 1 -0.12 -0.28 0.02 -0.17 -0.22 -0.00 0.04 0.11 -0.01 12 1 -0.03 -0.07 0.07 -0.06 -0.09 0.06 -0.02 -0.01 -0.04 13 1 -0.04 -0.08 0.10 -0.05 -0.06 0.06 -0.05 -0.10 -0.10 14 1 0.07 0.18 0.09 0.02 0.12 0.02 0.27 -0.08 -0.22 15 17 -0.06 0.01 -0.00 0.03 -0.01 -0.01 -0.07 0.02 0.04 16 1 0.09 0.37 -0.01 -0.14 0.33 -0.04 -0.12 -0.14 0.03 17 1 0.03 0.09 -0.14 0.07 -0.00 -0.24 -0.06 0.13 0.12 18 1 0.07 0.20 -0.02 -0.21 -0.32 0.04 -0.20 -0.17 0.01 19 1 0.15 -0.02 0.10 0.02 0.03 -0.28 0.15 0.01 -0.23 20 1 -0.26 0.02 -0.05 0.45 -0.04 0.05 0.20 -0.04 0.03 21 1 -0.03 0.05 0.14 0.03 0.02 -0.29 -0.13 0.00 -0.23 13 14 15 A A A Frequencies -- 791.4053 840.2211 873.3400 Red. masses -- 2.3004 1.6161 2.1230 Frc consts -- 0.8489 0.6722 0.9540 IR Inten -- 11.7257 0.8912 6.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.03 0.12 0.01 -0.02 0.02 -0.06 0.09 2 6 0.01 -0.02 0.06 0.05 0.06 0.03 0.11 0.16 -0.02 3 6 0.05 -0.11 0.05 -0.03 -0.01 0.05 -0.07 0.08 -0.01 4 6 0.15 -0.11 0.06 0.01 -0.03 -0.05 -0.09 -0.08 0.02 5 6 0.01 0.01 -0.12 -0.09 0.05 0.06 0.05 -0.05 -0.05 6 6 -0.10 0.12 -0.02 0.01 -0.04 -0.09 -0.09 -0.04 -0.01 7 1 -0.17 0.26 0.29 -0.06 0.06 0.15 -0.20 -0.04 0.07 8 1 0.08 -0.18 0.04 -0.05 -0.32 -0.05 0.03 -0.11 0.01 9 1 0.05 -0.07 -0.11 -0.00 0.17 0.05 0.14 -0.13 -0.03 10 6 0.05 0.07 -0.01 -0.05 -0.02 0.01 0.06 0.04 0.01 11 1 -0.09 -0.12 0.01 0.17 0.13 0.00 -0.04 0.02 0.01 12 1 0.10 0.16 0.13 -0.12 -0.25 -0.16 0.10 0.21 0.08 13 1 0.09 0.16 0.14 0.07 -0.02 -0.08 -0.05 0.00 0.02 14 1 0.17 -0.01 0.05 0.06 -0.05 -0.05 -0.17 -0.16 0.02 15 17 -0.03 0.01 0.01 -0.00 -0.00 0.01 0.01 0.00 -0.01 16 1 -0.14 0.27 -0.03 -0.27 0.13 0.01 -0.04 -0.14 0.03 17 1 0.04 -0.34 -0.36 0.02 -0.11 -0.15 -0.32 0.09 0.21 18 1 -0.17 -0.17 0.04 -0.26 -0.12 0.01 -0.02 -0.23 -0.02 19 1 0.05 0.03 -0.15 0.08 0.17 -0.30 0.24 0.22 -0.39 20 1 0.02 -0.05 -0.02 -0.29 -0.10 -0.01 0.22 -0.21 0.10 21 1 -0.14 -0.10 -0.14 0.24 0.06 0.36 -0.08 -0.28 -0.10 16 17 18 A A A Frequencies -- 877.7003 924.1625 964.3482 Red. masses -- 1.8809 1.6766 2.2506 Frc consts -- 0.8537 0.8437 1.2331 IR Inten -- 3.9337 5.0852 14.9900 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 0.05 0.04 -0.06 -0.08 0.05 -0.09 0.02 2 6 -0.03 0.06 -0.10 0.06 -0.04 -0.03 -0.02 -0.07 -0.04 3 6 -0.08 -0.03 0.01 -0.07 0.04 0.09 -0.13 0.07 -0.05 4 6 0.11 -0.01 0.07 -0.04 -0.01 -0.06 0.13 0.01 0.04 5 6 -0.05 0.04 -0.07 0.06 -0.04 0.00 0.05 0.07 0.03 6 6 -0.02 -0.09 0.04 -0.02 0.08 0.08 -0.01 0.17 -0.05 7 1 -0.18 -0.31 -0.25 0.04 0.03 -0.06 -0.20 0.29 0.31 8 1 -0.09 0.21 -0.01 -0.17 0.16 0.05 0.15 -0.19 0.03 9 1 -0.19 -0.07 -0.06 -0.14 0.00 -0.02 0.23 0.00 0.05 10 6 0.00 0.06 -0.03 0.05 -0.03 -0.01 -0.06 -0.09 -0.03 11 1 -0.07 -0.24 0.01 -0.17 -0.01 -0.02 -0.04 -0.07 -0.03 12 1 0.03 -0.08 0.11 0.12 0.34 0.12 -0.07 -0.09 -0.06 13 1 0.23 0.26 0.19 -0.24 -0.16 -0.03 -0.07 -0.10 -0.04 14 1 0.16 0.08 0.06 0.01 0.08 -0.07 0.20 -0.14 0.05 15 17 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 1 0.02 0.08 -0.00 -0.29 0.20 0.04 0.09 -0.24 0.01 17 1 -0.27 -0.16 -0.07 0.05 -0.03 -0.14 -0.32 0.15 0.26 18 1 0.07 0.29 -0.10 -0.14 0.23 -0.07 0.26 -0.00 -0.02 19 1 -0.20 0.09 0.13 0.16 -0.15 0.08 -0.10 -0.10 0.16 20 1 0.00 0.16 0.03 -0.30 0.18 -0.10 -0.06 -0.19 0.02 21 1 0.14 -0.08 0.18 0.11 -0.27 0.30 0.06 -0.17 0.09 19 20 21 A A A Frequencies -- 994.7595 1004.5474 1068.0455 Red. masses -- 1.5249 1.4386 1.6330 Frc consts -- 0.8891 0.8553 1.0975 IR Inten -- 3.3352 1.8412 0.7670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.06 -0.08 -0.03 0.02 -0.06 -0.07 -0.02 2 6 0.06 -0.04 0.04 0.07 -0.00 -0.06 0.04 0.07 0.01 3 6 -0.04 0.07 -0.01 -0.05 -0.01 0.07 -0.05 -0.11 -0.03 4 6 -0.01 -0.07 0.00 -0.02 -0.04 0.00 0.01 0.12 0.02 5 6 -0.07 0.00 0.02 -0.02 0.02 -0.04 0.02 0.02 0.04 6 6 0.10 0.03 0.01 0.07 0.01 0.02 0.08 0.02 0.03 7 1 0.28 0.08 -0.02 0.11 -0.01 -0.05 0.47 0.14 -0.02 8 1 0.00 0.04 -0.00 0.34 0.21 0.01 -0.15 0.01 0.01 9 1 -0.27 -0.22 0.03 0.19 0.24 -0.05 -0.23 0.08 0.02 10 6 -0.02 0.08 -0.05 -0.06 0.01 0.05 -0.01 -0.02 -0.02 11 1 -0.08 -0.30 -0.00 0.26 0.23 0.03 -0.08 -0.09 -0.01 12 1 0.01 -0.14 0.13 -0.16 -0.29 -0.21 0.01 0.01 0.04 13 1 0.28 0.35 0.24 0.11 -0.01 -0.12 -0.02 -0.00 0.03 14 1 -0.04 -0.31 0.02 0.01 0.11 -0.01 0.02 0.35 0.00 15 17 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.11 -0.15 0.02 -0.10 0.17 0.04 -0.01 -0.03 -0.04 17 1 -0.07 0.13 0.14 -0.19 -0.16 -0.11 -0.18 -0.19 -0.07 18 1 0.00 -0.12 0.03 0.07 0.10 -0.06 0.06 -0.20 0.02 19 1 0.32 -0.21 -0.02 0.23 -0.16 0.08 -0.12 0.25 -0.19 20 1 -0.10 -0.05 -0.06 0.16 0.16 -0.01 -0.08 -0.42 0.01 21 1 0.00 0.09 0.01 -0.16 -0.22 -0.16 -0.09 -0.24 -0.02 22 23 24 A A A Frequencies -- 1082.7189 1100.3863 1118.3883 Red. masses -- 1.5480 2.2589 1.9128 Frc consts -- 1.0692 1.6115 1.4096 IR Inten -- 0.3863 0.7939 0.6190 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.00 -0.04 0.09 -0.04 -0.03 -0.08 -0.00 2 6 0.07 -0.08 -0.01 0.10 -0.01 0.05 -0.07 0.06 -0.00 3 6 -0.09 0.01 0.02 -0.05 -0.08 -0.02 0.09 0.04 0.01 4 6 0.02 0.01 -0.00 0.01 0.05 0.06 -0.02 -0.14 0.03 5 6 -0.07 -0.05 -0.01 0.15 0.16 0.02 -0.04 0.14 -0.02 6 6 -0.02 -0.04 -0.04 -0.05 -0.08 0.04 0.09 0.02 0.02 7 1 0.02 0.01 0.01 -0.23 -0.23 -0.12 -0.15 -0.10 -0.04 8 1 -0.18 -0.16 -0.04 -0.23 0.07 0.00 -0.04 0.07 0.00 9 1 -0.23 0.05 -0.04 0.27 0.18 0.03 -0.28 0.43 -0.07 10 6 0.06 0.01 0.04 -0.06 -0.09 -0.08 0.03 -0.07 -0.02 11 1 0.01 0.17 0.02 -0.17 -0.27 -0.06 -0.17 0.01 -0.04 12 1 0.08 0.21 0.02 -0.03 -0.10 0.02 0.06 0.20 0.02 13 1 -0.12 -0.11 -0.05 -0.05 -0.04 0.02 -0.23 -0.19 -0.06 14 1 0.15 0.31 -0.03 -0.14 -0.07 0.08 -0.10 -0.10 0.03 15 17 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 0.11 0.09 0.03 -0.30 -0.18 -0.02 0.33 0.15 0.02 17 1 -0.34 -0.10 0.01 -0.10 -0.09 -0.01 -0.23 -0.11 -0.01 18 1 0.44 -0.24 0.04 -0.02 -0.15 0.04 -0.03 0.00 0.00 19 1 0.12 -0.15 0.09 0.33 -0.13 -0.08 0.16 -0.10 0.01 20 1 0.05 -0.01 0.01 0.01 0.28 -0.05 -0.06 -0.29 0.02 21 1 0.05 0.40 -0.07 -0.02 0.27 -0.06 0.03 0.31 -0.03 25 26 27 A A A Frequencies -- 1172.2570 1180.5592 1245.8242 Red. masses -- 2.0251 1.6840 1.4297 Frc consts -- 1.6396 1.3828 1.3074 IR Inten -- 1.5134 0.1515 2.9333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.09 0.02 0.04 0.00 0.01 -0.06 0.01 2 6 0.03 0.01 -0.10 -0.01 -0.02 -0.02 -0.04 0.05 -0.01 3 6 -0.01 -0.03 0.10 -0.00 0.05 0.07 0.04 -0.05 -0.01 4 6 -0.06 0.02 -0.09 -0.06 -0.11 -0.05 -0.04 0.05 -0.06 5 6 -0.02 0.07 0.14 0.14 -0.01 -0.01 0.05 -0.07 0.04 6 6 0.04 -0.03 -0.10 -0.05 0.01 0.04 -0.00 0.07 0.03 7 1 -0.07 0.02 0.09 0.17 0.07 -0.01 -0.30 -0.04 0.04 8 1 0.22 -0.15 -0.06 -0.43 -0.10 0.02 -0.02 0.02 0.04 9 1 0.03 -0.12 0.16 0.09 0.21 -0.04 0.19 -0.33 0.08 10 6 0.03 -0.02 -0.08 -0.08 0.03 -0.04 -0.03 0.03 -0.00 11 1 -0.27 -0.28 -0.06 0.06 -0.17 -0.01 0.08 -0.05 0.01 12 1 0.11 0.13 0.17 -0.10 -0.27 -0.02 -0.04 -0.14 0.01 13 1 -0.10 0.03 0.14 0.21 0.18 0.05 0.10 0.10 0.03 14 1 0.43 -0.19 -0.09 0.01 0.09 -0.08 0.16 0.25 -0.09 15 17 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 16 1 -0.08 0.23 0.05 0.34 0.31 0.07 0.07 0.04 -0.03 17 1 0.18 -0.07 -0.14 0.09 0.03 -0.03 -0.28 -0.21 -0.07 18 1 0.15 0.13 -0.09 0.30 -0.12 0.02 -0.09 0.06 -0.02 19 1 -0.09 0.03 0.08 -0.23 0.11 0.04 0.36 -0.24 0.02 20 1 0.25 0.00 0.09 -0.04 -0.21 0.03 -0.05 -0.19 0.02 21 1 -0.14 -0.03 -0.20 0.01 -0.03 0.02 0.10 0.42 -0.00 28 29 30 A A A Frequencies -- 1256.8769 1290.8762 1313.6811 Red. masses -- 1.2852 1.2966 1.2486 Frc consts -- 1.1962 1.2730 1.2696 IR Inten -- 17.9249 2.6311 9.4625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.09 0.03 0.01 -0.01 0.02 0.01 0.07 2 6 0.02 0.02 0.06 -0.03 -0.01 0.09 -0.02 -0.00 -0.01 3 6 -0.03 -0.01 -0.02 0.02 0.01 -0.05 0.02 -0.01 -0.05 4 6 -0.06 -0.01 -0.00 -0.02 -0.02 -0.02 -0.05 0.01 0.05 5 6 -0.02 0.03 -0.04 -0.02 -0.01 0.07 0.04 0.02 -0.06 6 6 0.01 -0.01 0.06 -0.03 -0.02 -0.04 -0.01 -0.01 -0.03 7 1 -0.12 -0.14 -0.09 0.16 0.08 0.02 0.33 0.14 0.02 8 1 0.17 0.20 0.03 0.17 -0.03 -0.03 -0.36 -0.20 -0.03 9 1 0.15 -0.12 -0.01 0.14 0.23 0.06 -0.18 0.08 -0.09 10 6 0.00 -0.01 0.02 0.01 0.01 -0.05 -0.01 -0.01 0.03 11 1 0.02 0.06 0.01 -0.10 -0.13 -0.03 0.03 0.05 0.01 12 1 -0.01 0.01 -0.04 0.05 0.03 0.10 -0.04 -0.02 -0.07 13 1 -0.03 -0.05 -0.03 -0.01 0.07 0.10 0.01 -0.04 -0.06 14 1 0.75 -0.15 -0.02 0.03 0.29 -0.05 0.54 -0.12 0.03 15 17 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.01 16 1 0.24 0.04 -0.01 0.40 0.07 -0.02 -0.06 -0.13 -0.04 17 1 0.08 0.08 0.05 -0.37 -0.10 0.05 -0.01 0.02 0.03 18 1 0.11 -0.24 0.08 -0.20 -0.02 0.07 -0.29 0.25 -0.05 19 1 -0.09 0.16 -0.12 0.11 -0.07 -0.01 0.25 -0.21 0.06 20 1 -0.15 0.03 -0.09 0.04 0.45 -0.05 0.13 0.02 0.08 21 1 0.02 -0.03 0.06 0.00 -0.32 0.09 -0.02 -0.07 -0.01 31 32 33 A A A Frequencies -- 1334.2452 1354.1878 1382.0166 Red. masses -- 1.2884 1.2345 1.3740 Frc consts -- 1.3514 1.3338 1.5462 IR Inten -- 1.4158 1.1196 0.7655 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.00 0.01 -0.02 0.01 -0.02 -0.09 0.00 2 6 -0.02 -0.02 -0.01 0.02 0.01 -0.03 0.09 -0.05 0.01 3 6 0.06 0.02 0.04 -0.03 -0.00 -0.03 0.01 0.02 0.00 4 6 0.00 0.05 -0.03 0.00 -0.05 0.04 -0.02 0.02 0.00 5 6 -0.07 0.03 -0.04 -0.07 -0.05 0.01 0.08 -0.03 0.01 6 6 -0.06 -0.03 0.05 -0.03 -0.00 0.03 -0.08 0.00 -0.02 7 1 0.48 0.13 -0.04 0.15 0.05 -0.00 0.14 0.12 0.04 8 1 -0.05 0.07 0.03 0.09 0.10 0.03 0.35 0.10 0.01 9 1 0.52 -0.12 0.01 0.45 0.46 0.00 -0.35 0.18 -0.04 10 6 0.02 -0.01 -0.00 0.02 -0.00 -0.05 -0.02 0.01 -0.00 11 1 -0.06 0.02 -0.01 -0.05 -0.04 -0.04 0.08 -0.03 0.01 12 1 0.03 0.09 -0.01 0.07 0.11 0.12 -0.01 -0.03 0.03 13 1 -0.04 -0.03 0.00 0.03 0.10 0.13 0.06 0.02 -0.03 14 1 -0.10 -0.43 0.01 0.15 0.31 0.01 0.07 -0.15 0.01 15 17 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 16 1 -0.06 0.07 0.02 -0.16 -0.13 -0.02 -0.01 0.03 0.00 17 1 -0.36 -0.21 -0.04 0.33 0.19 0.04 -0.19 -0.04 0.04 18 1 0.07 -0.02 -0.00 -0.04 0.12 -0.05 -0.21 0.17 -0.03 19 1 -0.08 0.00 0.05 0.06 -0.02 -0.03 -0.31 0.27 -0.08 20 1 -0.02 -0.11 0.01 -0.01 -0.21 0.03 -0.01 0.17 -0.03 21 1 0.06 0.10 0.05 0.06 0.29 0.00 0.07 0.52 -0.08 34 35 36 A A A Frequencies -- 1387.9859 1393.0751 1402.9351 Red. masses -- 1.3441 1.4160 1.4831 Frc consts -- 1.5256 1.6191 1.7199 IR Inten -- 1.0080 4.4486 0.3922 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 0.06 0.05 -0.02 0.00 -0.14 0.01 2 6 0.02 0.01 0.01 -0.10 0.04 -0.02 -0.06 0.11 -0.00 3 6 -0.12 -0.06 0.00 0.06 -0.01 0.01 -0.05 -0.05 0.02 4 6 0.04 0.05 -0.02 -0.02 0.04 0.02 0.02 0.02 0.00 5 6 0.01 0.01 -0.00 0.06 -0.04 0.02 -0.00 -0.00 -0.02 6 6 -0.05 -0.03 0.01 -0.08 -0.03 -0.01 -0.02 0.03 -0.02 7 1 0.10 0.03 -0.00 0.03 -0.00 -0.04 0.23 0.14 0.01 8 1 0.23 0.10 0.01 0.47 0.11 0.01 -0.10 -0.13 -0.01 9 1 -0.07 -0.03 -0.01 -0.31 0.34 -0.04 -0.02 0.01 -0.02 10 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.01 11 1 0.02 0.01 0.00 0.05 -0.05 -0.00 0.01 0.03 0.00 12 1 0.00 0.03 -0.00 0.01 -0.01 0.07 -0.00 0.04 -0.02 13 1 0.00 -0.02 -0.02 0.02 0.03 0.00 0.04 0.00 -0.01 14 1 -0.19 -0.27 0.02 0.10 -0.18 0.04 -0.08 -0.15 0.02 15 17 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 0.60 0.21 0.02 -0.29 -0.06 -0.01 0.10 0.11 0.01 17 1 0.26 0.06 -0.06 -0.04 -0.06 -0.01 0.33 0.08 -0.02 18 1 -0.26 0.16 -0.03 0.36 -0.21 0.03 0.34 -0.32 0.06 19 1 0.27 -0.16 0.02 0.21 -0.21 0.06 0.21 -0.08 -0.02 20 1 -0.01 -0.32 0.04 -0.13 -0.21 -0.00 0.09 0.59 -0.05 21 1 0.02 0.02 0.04 0.03 -0.20 0.05 0.08 0.23 0.02 37 38 39 A A A Frequencies -- 1416.7339 1440.8232 1512.1870 Red. masses -- 1.5241 1.2318 1.0857 Frc consts -- 1.8024 1.5066 1.4628 IR Inten -- 0.2041 4.6621 1.3950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.00 -0.01 0.01 0.00 -0.02 -0.00 -0.02 2 6 0.02 -0.01 0.01 0.00 -0.00 0.00 -0.03 -0.02 0.02 3 6 -0.01 -0.02 0.01 0.01 -0.00 0.00 -0.00 0.02 0.01 4 6 0.00 0.11 0.00 -0.01 0.01 -0.01 -0.00 0.01 0.00 5 6 -0.03 -0.14 -0.01 0.01 0.01 0.00 -0.00 -0.01 -0.00 6 6 0.08 0.05 0.01 0.02 0.00 -0.00 0.02 -0.05 -0.03 7 1 -0.34 -0.14 -0.05 -0.06 -0.04 -0.03 -0.10 0.19 0.47 8 1 -0.27 -0.17 0.01 -0.05 -0.05 -0.00 -0.20 0.47 -0.11 9 1 0.12 0.59 -0.07 -0.02 -0.01 0.01 -0.01 0.04 -0.01 10 6 0.01 0.04 -0.02 -0.08 -0.11 -0.04 -0.02 0.01 0.00 11 1 0.01 -0.12 -0.00 0.33 0.45 -0.07 0.15 -0.15 0.02 12 1 0.03 -0.06 0.07 0.07 0.51 0.23 0.03 0.10 0.09 13 1 -0.01 0.03 0.00 0.42 0.27 0.26 0.07 -0.05 -0.17 14 1 0.02 -0.50 0.05 0.01 -0.06 -0.00 0.01 -0.04 0.00 15 17 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.09 0.12 0.00 0.01 0.02 0.00 0.06 -0.17 0.04 17 1 -0.12 -0.05 0.03 -0.05 -0.03 -0.00 0.02 -0.08 -0.17 18 1 -0.09 -0.03 0.00 -0.02 -0.00 0.00 0.21 0.22 0.02 19 1 -0.06 0.04 0.04 -0.02 0.01 0.01 0.07 0.04 -0.29 20 1 0.03 0.06 -0.01 0.00 0.01 0.00 0.22 0.00 -0.01 21 1 -0.04 -0.07 -0.01 -0.02 -0.06 -0.01 0.05 -0.01 0.21 40 41 42 A A A Frequencies -- 1516.6629 1520.0561 1526.3453 Red. masses -- 1.0913 1.0830 1.0548 Frc consts -- 1.4790 1.4744 1.4479 IR Inten -- 2.6763 6.2663 7.3333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.00 0.01 -0.01 -0.02 -0.00 -0.01 2 6 0.02 0.03 -0.03 0.02 0.02 -0.03 -0.01 -0.00 0.00 3 6 -0.00 0.04 0.01 0.02 -0.05 -0.03 0.01 -0.02 -0.01 4 6 -0.01 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.01 -0.00 5 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 -0.02 -0.01 6 6 -0.01 0.01 0.00 0.01 -0.03 -0.01 0.00 -0.01 -0.01 7 1 0.01 -0.04 -0.11 -0.04 0.10 0.25 -0.05 0.07 0.18 8 1 0.08 -0.11 0.02 -0.08 0.27 -0.06 -0.06 0.18 -0.04 9 1 -0.03 0.00 -0.00 0.00 -0.02 0.00 -0.06 0.01 -0.02 10 6 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.04 -0.02 -0.02 11 1 0.03 -0.02 0.00 0.09 -0.14 0.03 -0.30 0.47 -0.08 12 1 0.01 -0.01 0.03 0.01 0.12 0.02 -0.04 -0.33 -0.11 13 1 -0.01 -0.01 -0.01 0.09 -0.04 -0.17 -0.23 0.15 0.53 14 1 0.02 0.02 -0.00 0.00 0.03 -0.01 -0.00 -0.05 0.00 15 17 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 16 1 0.06 -0.28 0.06 -0.18 0.44 -0.10 -0.05 0.14 -0.03 17 1 0.04 -0.10 -0.26 -0.06 0.19 0.44 -0.03 0.05 0.13 18 1 -0.19 -0.30 -0.02 -0.22 -0.29 -0.03 0.04 0.04 0.00 19 1 -0.11 -0.04 0.34 -0.08 -0.07 0.35 0.01 0.00 -0.05 20 1 0.51 -0.08 -0.02 0.08 -0.04 -0.00 0.18 -0.03 -0.01 21 1 0.13 0.04 0.50 0.03 -0.00 0.08 0.05 0.01 0.18 43 44 45 A A A Frequencies -- 1532.9472 1534.1322 3016.1343 Red. masses -- 1.0831 1.0618 1.0703 Frc consts -- 1.4996 1.4724 5.7366 IR Inten -- 4.2063 5.3742 9.0558 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.02 0.00 -0.01 -0.00 0.00 0.01 2 6 0.02 0.03 -0.02 -0.01 -0.02 0.01 -0.00 -0.00 0.01 3 6 -0.01 0.03 0.01 0.01 -0.02 -0.01 0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.01 -0.01 0.03 -0.02 -0.00 0.00 0.04 6 6 0.01 -0.03 -0.01 -0.00 0.02 0.01 0.01 -0.03 -0.06 7 1 -0.01 0.10 0.22 0.06 -0.05 -0.17 -0.08 0.22 -0.14 8 1 -0.10 0.22 -0.05 0.03 -0.17 0.04 -0.07 0.12 0.82 9 1 0.00 -0.01 -0.01 0.00 -0.08 -0.01 0.03 -0.04 -0.43 10 6 -0.00 0.01 -0.03 -0.02 0.02 -0.03 0.00 0.00 -0.00 11 1 0.22 0.11 -0.02 0.46 -0.01 0.00 0.00 -0.00 -0.01 12 1 0.07 -0.21 0.33 0.12 -0.21 0.54 -0.03 0.01 0.01 13 1 -0.28 -0.04 0.14 -0.36 -0.13 0.00 0.02 -0.04 0.02 14 1 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.00 0.01 15 17 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 0.09 -0.24 0.06 -0.07 0.19 -0.04 -0.00 0.01 0.04 17 1 0.05 -0.09 -0.24 -0.02 0.08 0.19 -0.00 0.01 -0.01 18 1 -0.19 -0.27 -0.02 0.10 0.16 0.01 0.01 -0.01 -0.09 19 1 -0.07 -0.04 0.31 0.04 0.02 -0.18 0.02 0.03 0.02 20 1 -0.32 0.07 0.01 0.17 -0.02 -0.00 -0.00 -0.01 -0.12 21 1 -0.07 -0.01 -0.32 0.03 0.01 0.16 0.04 -0.01 -0.01 46 47 48 A A A Frequencies -- 3025.1843 3028.0101 3031.7453 Red. masses -- 1.0742 1.0730 1.0622 Frc consts -- 5.7921 5.7967 5.7524 IR Inten -- 12.9015 11.4188 35.9971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.04 0.00 0.00 0.01 -0.03 0.00 -0.04 2 6 -0.01 -0.01 0.04 0.02 0.01 -0.05 0.02 0.02 -0.03 3 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 4 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 5 6 -0.00 0.00 0.04 -0.00 0.01 0.05 0.00 -0.00 -0.02 6 6 -0.00 0.01 0.02 -0.01 0.02 0.01 0.01 -0.02 -0.00 7 1 0.02 -0.06 0.04 0.06 -0.17 0.10 -0.08 0.21 -0.12 8 1 0.02 -0.03 -0.23 0.02 -0.03 -0.21 -0.01 0.02 0.16 9 1 0.04 -0.05 -0.53 0.05 -0.06 -0.62 -0.02 0.02 0.22 10 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 11 1 -0.01 0.01 0.11 -0.01 0.01 0.13 0.00 -0.01 -0.09 12 1 0.01 -0.00 -0.01 0.02 -0.00 -0.01 -0.02 0.00 0.01 13 1 -0.00 0.01 -0.01 -0.01 0.02 -0.01 0.01 -0.03 0.02 14 1 0.00 0.01 0.09 0.00 0.01 0.07 -0.00 -0.00 -0.05 15 17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 -0.01 0.01 0.07 0.00 -0.01 -0.03 0.01 -0.02 -0.12 17 1 0.00 -0.01 0.00 -0.02 0.04 -0.02 0.00 0.00 0.00 18 1 0.05 -0.03 -0.48 -0.06 0.04 0.63 -0.04 0.03 0.41 19 1 0.05 0.08 0.04 -0.13 -0.19 -0.09 -0.15 -0.22 -0.10 20 1 -0.01 0.05 0.59 -0.00 -0.02 -0.15 -0.01 0.06 0.61 21 1 0.14 -0.03 -0.05 -0.01 0.00 0.00 0.41 -0.07 -0.14 49 50 51 A A A Frequencies -- 3045.9131 3051.0117 3071.6566 Red. masses -- 1.0406 1.0648 1.0953 Frc consts -- 5.6884 5.8400 6.0885 IR Inten -- 33.8370 7.8906 40.1790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 2 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.00 -0.01 -0.01 3 6 0.00 -0.00 -0.00 0.02 -0.04 -0.05 0.00 -0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 5 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 6 6 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.02 -0.06 0.06 7 1 -0.02 0.04 -0.02 -0.01 0.02 -0.01 -0.28 0.73 -0.39 8 1 -0.01 0.01 0.10 0.00 -0.00 -0.03 0.03 -0.06 -0.30 9 1 -0.01 0.01 0.12 -0.00 0.00 0.04 0.01 -0.01 -0.10 10 6 -0.01 -0.04 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.01 11 1 -0.03 0.07 0.71 0.00 -0.01 -0.05 -0.00 0.01 0.08 12 1 0.35 -0.05 -0.11 -0.02 0.00 0.01 -0.00 0.00 -0.00 13 1 -0.20 0.45 -0.24 0.01 -0.03 0.01 0.02 -0.05 0.02 14 1 -0.00 -0.01 -0.08 -0.01 -0.01 -0.14 0.00 0.01 0.13 15 17 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 1 -0.00 0.01 0.04 -0.07 0.11 0.84 -0.00 0.00 0.01 17 1 -0.01 0.01 -0.01 -0.14 0.35 -0.21 -0.02 0.05 -0.03 18 1 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.07 19 1 -0.01 -0.01 -0.00 -0.13 -0.19 -0.08 0.05 0.07 0.03 20 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.03 21 1 0.05 -0.01 -0.02 0.03 -0.01 -0.01 -0.26 0.05 0.08 52 53 54 A A A Frequencies -- 3076.5442 3080.0288 3083.6859 Red. masses -- 1.0966 1.0939 1.0922 Frc consts -- 6.1154 6.1144 6.1190 IR Inten -- 48.6753 5.8930 62.4040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.05 -0.02 0.00 0.02 0.02 -0.00 -0.03 2 6 -0.02 -0.03 -0.01 0.02 0.04 0.04 -0.02 -0.03 -0.03 3 6 0.00 -0.00 -0.01 0.00 -0.01 0.02 0.01 -0.03 0.01 4 6 0.00 -0.00 -0.01 -0.00 -0.01 -0.06 -0.00 -0.00 -0.05 5 6 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 6 6 0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 0.01 -0.02 7 1 -0.03 0.09 -0.05 -0.01 0.03 -0.01 0.05 -0.14 0.07 8 1 0.01 -0.03 -0.16 -0.00 -0.00 -0.02 -0.01 0.03 0.15 9 1 0.00 -0.00 -0.03 -0.00 0.01 0.07 -0.01 0.01 0.11 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 11 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 12 1 -0.01 0.00 0.00 0.03 -0.00 -0.01 0.04 -0.01 -0.01 13 1 0.01 -0.02 0.01 -0.02 0.04 -0.02 -0.03 0.08 -0.04 14 1 0.00 0.01 0.06 0.03 0.06 0.69 0.02 0.05 0.57 15 17 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.01 0.09 0.02 -0.02 -0.13 -0.00 0.00 0.06 17 1 -0.01 0.03 -0.02 -0.05 0.11 -0.06 -0.14 0.34 -0.19 18 1 -0.01 -0.00 0.04 0.03 -0.01 -0.27 -0.03 0.01 0.26 19 1 0.25 0.36 0.14 -0.30 -0.43 -0.17 0.28 0.39 0.16 20 1 -0.01 -0.03 -0.33 -0.00 -0.02 -0.21 0.00 0.02 0.24 21 1 0.74 -0.13 -0.21 0.18 -0.03 -0.05 -0.20 0.03 0.06 55 56 57 A A A Frequencies -- 3104.9922 3107.2966 3142.2062 Red. masses -- 1.1015 1.1004 1.0994 Frc consts -- 6.2568 6.2596 6.3955 IR Inten -- 6.7937 76.3855 16.5024 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 0.01 0.00 0.00 0.00 3 6 0.02 -0.04 0.06 0.01 -0.02 0.03 -0.00 0.00 -0.00 4 6 0.00 0.00 0.02 0.00 0.00 0.02 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 7 1 0.01 -0.03 0.01 -0.03 0.07 -0.04 0.00 -0.00 0.00 8 1 0.00 -0.00 -0.01 0.01 -0.01 -0.07 0.00 -0.00 -0.00 9 1 -0.00 0.00 0.01 0.01 -0.01 -0.13 0.00 -0.00 -0.03 10 6 -0.01 0.02 -0.04 0.01 -0.04 0.07 -0.08 0.03 0.03 11 1 -0.01 0.03 0.28 0.03 -0.07 -0.54 -0.01 -0.02 -0.21 12 1 -0.06 0.01 0.01 0.09 -0.02 -0.01 0.88 -0.09 -0.25 13 1 0.14 -0.31 0.15 -0.24 0.55 -0.27 0.10 -0.26 0.14 14 1 -0.01 -0.03 -0.28 -0.01 -0.02 -0.22 -0.00 -0.00 -0.01 15 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 0.04 -0.07 -0.40 0.02 -0.04 -0.22 -0.00 -0.00 -0.00 17 1 -0.24 0.59 -0.32 -0.12 0.28 -0.15 0.00 -0.00 0.00 18 1 0.02 -0.01 -0.12 0.01 -0.00 -0.07 0.00 -0.00 -0.00 19 1 -0.02 -0.03 -0.01 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 20 1 -0.00 -0.00 -0.04 -0.00 -0.00 -0.04 -0.00 -0.00 -0.00 21 1 0.03 -0.01 -0.01 0.02 -0.00 -0.01 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 17 and mass 34.96885 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 132.07058 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 758.910409 1350.680897 1979.376927 X 0.998198 0.059843 0.004538 Y -0.059849 0.998207 0.001243 Z -0.004455 -0.001513 0.999989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11413 0.06413 0.04376 Rotational constants (GHZ): 2.37807 1.33617 0.91177 Zero-point vibrational energy 499336.9 (Joules/Mol) 119.34439 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 150.61 258.74 305.89 347.97 444.16 (Kelvin) 467.87 493.07 552.39 619.98 668.04 778.22 1047.70 1138.66 1208.89 1256.54 1262.82 1329.66 1387.48 1431.24 1445.32 1536.68 1557.79 1583.21 1609.11 1686.62 1698.56 1792.46 1808.37 1857.28 1890.09 1919.68 1948.37 1988.41 1997.00 2004.32 2018.51 2038.36 2073.02 2175.70 2182.14 2187.02 2196.07 2205.57 2207.27 4339.54 4352.57 4356.63 4362.01 4382.39 4389.73 4419.43 4426.46 4431.47 4436.74 4467.39 4470.71 4520.93 Zero-point correction= 0.190187 (Hartree/Particle) Thermal correction to Energy= 0.198413 Thermal correction to Enthalpy= 0.199357 Thermal correction to Gibbs Free Energy= 0.157412 Sum of electronic and zero-point Energies= -734.604522 Sum of electronic and thermal Energies= -734.596297 Sum of electronic and thermal Enthalpies= -734.595353 Sum of electronic and thermal Free Energies= -734.637297 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.506 31.908 88.280 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.547 Rotational 0.889 2.981 29.097 Vibrational 122.728 25.947 18.637 Vibration 1 0.605 1.945 3.365 Vibration 2 0.629 1.867 2.330 Vibration 3 0.644 1.822 2.021 Vibration 4 0.658 1.776 1.789 Vibration 5 0.698 1.657 1.369 Vibration 6 0.709 1.625 1.284 Vibration 7 0.722 1.590 1.200 Vibration 8 0.753 1.504 1.024 Vibration 9 0.792 1.403 0.856 Vibration 10 0.822 1.329 0.754 Vibration 11 0.896 1.160 0.563 Q Log10(Q) Ln(Q) Total Bot 0.394129D-72 -72.404362 -166.717203 Total V=0 0.119038D+16 15.075687 34.713053 Vib (Bot) 0.129567D-85 -85.887506 -197.763291 Vib (Bot) 1 0.195872D+01 0.291973 0.672292 Vib (Bot) 2 0.111696D+01 0.048036 0.110608 Vib (Bot) 3 0.933231D+00 -0.030011 -0.069103 Vib (Bot) 4 0.810073D+00 -0.091476 -0.210630 Vib (Bot) 5 0.612988D+00 -0.212548 -0.489409 Vib (Bot) 6 0.576279D+00 -0.239368 -0.551164 Vib (Bot) 7 0.540900D+00 -0.266883 -0.614521 Vib (Bot) 8 0.469638D+00 -0.328237 -0.755794 Vib (Bot) 9 0.404065D+00 -0.393549 -0.906180 Vib (Bot) 10 0.365016D+00 -0.437688 -1.007813 Vib (Bot) 11 0.292670D+00 -0.533621 -1.228708 Vib (V=0) 0.391330D+02 1.592543 3.666966 Vib (V=0) 1 0.252153D+01 0.401664 0.924867 Vib (V=0) 2 0.172376D+01 0.236477 0.544509 Vib (V=0) 3 0.155873D+01 0.192772 0.443874 Vib (V=0) 4 0.145196D+01 0.161953 0.372911 Vib (V=0) 5 0.129105D+01 0.110942 0.255453 Vib (V=0) 6 0.126295D+01 0.101387 0.233452 Vib (V=0) 7 0.123660D+01 0.092228 0.212362 Vib (V=0) 8 0.118597D+01 0.074075 0.170564 Vib (V=0) 9 0.114286D+01 0.057993 0.133534 Vib (V=0) 10 0.111906D+01 0.048854 0.112490 Vib (V=0) 11 0.107936D+01 0.033166 0.076367 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596572D+08 7.775663 17.904126 Rotational 0.509896D+06 5.707481 13.141962 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027047 -0.000010818 0.000002816 2 6 -0.000024282 -0.000006990 -0.000009714 3 6 0.000015628 0.000010486 0.000022932 4 6 0.000051812 -0.000019990 0.000019582 5 6 -0.000012034 0.000001112 0.000007526 6 6 0.000000678 0.000019302 -0.000028185 7 1 0.000001056 -0.000000220 0.000010639 8 1 0.000004166 -0.000013757 -0.000003855 9 1 -0.000008964 0.000015204 0.000004222 10 6 0.000008506 0.000006063 -0.000009187 11 1 0.000005987 -0.000006659 -0.000000768 12 1 -0.000007965 0.000005050 -0.000004418 13 1 0.000002778 0.000004273 0.000000746 14 1 -0.000008942 -0.000013498 -0.000007980 15 17 -0.000014580 -0.000001721 0.000004176 16 1 -0.000007127 0.000008107 0.000003989 17 1 0.000002899 -0.000002799 -0.000007352 18 1 0.000003209 -0.000005949 -0.000004342 19 1 0.000001285 0.000011269 -0.000004542 20 1 -0.000000637 0.000005774 -0.000000143 21 1 0.000013572 -0.000004237 0.000003857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051812 RMS 0.000012349 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027021 RMS 0.000006336 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 --- 0.00236 0.00420 0.00460 0.00526 0.01550 Eigenvalues --- 0.01631 0.03387 0.03649 0.03820 0.04016 Eigenvalues --- 0.04039 0.04059 0.04275 0.04681 0.04787 Eigenvalues --- 0.04804 0.05032 0.05151 0.05648 0.06121 Eigenvalues --- 0.06739 0.07126 0.07348 0.07835 0.08269 Eigenvalues --- 0.08432 0.09134 0.10304 0.12552 0.12654 Eigenvalues --- 0.13598 0.14767 0.15932 0.16392 0.18884 Eigenvalues --- 0.19951 0.21963 0.24401 0.25696 0.25974 Eigenvalues --- 0.27424 0.28061 0.28868 0.30339 0.32450 Eigenvalues --- 0.32627 0.32753 0.32839 0.33249 0.33439 Eigenvalues --- 0.33481 0.33614 0.33791 0.33880 0.34058 Eigenvalues --- 0.34247 0.35033 Angle between quadratic step and forces= 65.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019481 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89837 -0.00000 0.00000 -0.00003 -0.00003 2.89835 R2 2.89877 0.00002 0.00000 0.00006 0.00006 2.89882 R3 2.07798 -0.00001 0.00000 -0.00001 -0.00001 2.07797 R4 2.07340 -0.00001 0.00000 -0.00004 -0.00004 2.07336 R5 2.90568 0.00003 0.00000 0.00009 0.00009 2.90576 R6 2.07833 -0.00001 0.00000 -0.00002 -0.00002 2.07831 R7 2.07283 -0.00001 0.00000 -0.00003 -0.00003 2.07280 R8 2.89070 -0.00001 0.00000 -0.00000 -0.00000 2.89070 R9 2.07464 -0.00001 0.00000 -0.00003 -0.00003 2.07461 R10 2.06977 -0.00001 0.00000 -0.00002 -0.00002 2.06975 R11 2.90375 0.00002 0.00000 0.00007 0.00007 2.90382 R12 2.07008 -0.00001 0.00000 -0.00002 -0.00002 2.07006 R13 3.48341 -0.00001 0.00000 -0.00017 -0.00017 3.48324 R14 2.92347 0.00001 0.00000 0.00003 0.00003 2.92350 R15 2.07883 -0.00002 0.00000 -0.00005 -0.00005 2.07878 R16 2.89677 0.00002 0.00000 0.00006 0.00006 2.89682 R17 2.07387 -0.00001 0.00000 -0.00004 -0.00004 2.07384 R18 2.08019 -0.00001 0.00000 -0.00005 -0.00005 2.08015 R19 2.07448 -0.00001 0.00000 -0.00002 -0.00002 2.07446 R20 2.06576 -0.00001 0.00000 -0.00002 -0.00002 2.06574 R21 2.07133 -0.00000 0.00000 -0.00000 -0.00000 2.07133 A1 1.93543 -0.00000 0.00000 -0.00004 -0.00004 1.93539 A2 1.90790 0.00000 0.00000 0.00001 0.00001 1.90791 A3 1.92744 0.00000 0.00000 0.00002 0.00002 1.92746 A4 1.90984 -0.00000 0.00000 -0.00002 -0.00002 1.90982 A5 1.92139 0.00000 0.00000 0.00003 0.00003 1.92143 A6 1.86024 -0.00000 0.00000 -0.00001 -0.00001 1.86023 A7 1.93724 0.00000 0.00000 -0.00000 -0.00000 1.93723 A8 1.91002 -0.00000 0.00000 -0.00002 -0.00002 1.91001 A9 1.93376 -0.00000 0.00000 0.00002 0.00002 1.93378 A10 1.91163 0.00000 0.00000 -0.00000 -0.00000 1.91163 A11 1.91064 -0.00000 0.00000 0.00001 0.00001 1.91065 A12 1.85886 -0.00000 0.00000 -0.00001 -0.00001 1.85885 A13 1.93674 -0.00000 0.00000 0.00001 0.00001 1.93675 A14 1.91484 -0.00000 0.00000 -0.00005 -0.00005 1.91479 A15 1.93435 0.00000 0.00000 0.00004 0.00004 1.93438 A16 1.89674 0.00000 0.00000 0.00004 0.00004 1.89678 A17 1.91273 -0.00000 0.00000 -0.00001 -0.00001 1.91272 A18 1.86677 -0.00000 0.00000 -0.00002 -0.00002 1.86675 A19 1.97420 0.00000 0.00000 0.00007 0.00007 1.97427 A20 1.92407 -0.00001 0.00000 -0.00018 -0.00018 1.92389 A21 1.89282 -0.00001 0.00000 0.00005 0.00005 1.89287 A22 1.91324 -0.00001 0.00000 -0.00014 -0.00014 1.91310 A23 1.93775 0.00001 0.00000 0.00010 0.00010 1.93785 A24 1.81515 0.00000 0.00000 0.00009 0.00009 1.81524 A25 1.89751 0.00000 0.00000 0.00015 0.00015 1.89767 A26 1.87087 -0.00000 0.00000 -0.00001 -0.00001 1.87086 A27 1.97698 0.00001 0.00000 0.00001 0.00001 1.97699 A28 1.88584 -0.00000 0.00000 -0.00007 -0.00007 1.88576 A29 1.93204 -0.00001 0.00000 -0.00004 -0.00004 1.93200 A30 1.89760 0.00000 0.00000 -0.00004 -0.00004 1.89756 A31 1.97475 -0.00000 0.00000 -0.00000 -0.00000 1.97474 A32 1.92748 0.00000 0.00000 0.00001 0.00001 1.92749 A33 1.90816 -0.00000 0.00000 -0.00004 -0.00004 1.90812 A34 1.89596 -0.00000 0.00000 -0.00003 -0.00003 1.89593 A35 1.89940 0.00000 0.00000 0.00004 0.00004 1.89944 A36 1.85400 0.00000 0.00000 0.00002 0.00002 1.85403 A37 1.93596 -0.00000 0.00000 -0.00001 -0.00001 1.93594 A38 1.94833 0.00001 0.00000 0.00005 0.00005 1.94837 A39 1.92612 0.00001 0.00000 0.00003 0.00003 1.92615 A40 1.88460 -0.00000 0.00000 -0.00004 -0.00004 1.88456 A41 1.87867 -0.00000 0.00000 -0.00001 -0.00001 1.87866 A42 1.88789 -0.00001 0.00000 -0.00002 -0.00002 1.88787 D1 -0.95901 -0.00000 0.00000 -0.00021 -0.00021 -0.95922 D2 1.15291 0.00000 0.00000 -0.00023 -0.00023 1.15268 D3 -3.08567 -0.00000 0.00000 -0.00024 -0.00024 -3.08591 D4 1.14813 -0.00000 0.00000 -0.00025 -0.00025 1.14788 D5 -3.02313 -0.00000 0.00000 -0.00027 -0.00027 -3.02340 D6 -0.97853 -0.00000 0.00000 -0.00028 -0.00028 -0.97881 D7 -3.09376 -0.00000 0.00000 -0.00024 -0.00024 -3.09400 D8 -0.98184 -0.00000 0.00000 -0.00026 -0.00026 -0.98209 D9 1.06276 -0.00000 0.00000 -0.00027 -0.00027 1.06249 D10 0.97184 -0.00000 0.00000 0.00001 0.00001 0.97185 D11 3.10128 -0.00000 0.00000 -0.00002 -0.00002 3.10126 D12 -1.14801 -0.00000 0.00000 -0.00001 -0.00001 -1.14802 D13 -1.13416 -0.00000 0.00000 0.00003 0.00003 -1.13412 D14 0.99529 -0.00000 0.00000 -0.00000 -0.00000 0.99529 D15 3.02918 -0.00000 0.00000 0.00001 0.00001 3.02919 D16 3.11010 -0.00000 0.00000 0.00004 0.00004 3.11014 D17 -1.04364 0.00000 0.00000 -0.00000 -0.00000 -1.04364 D18 0.99026 -0.00000 0.00000 0.00001 0.00001 0.99027 D19 0.96494 -0.00000 0.00000 0.00009 0.00009 0.96503 D20 -1.13124 -0.00000 0.00000 0.00006 0.00006 -1.13118 D21 3.09433 0.00000 0.00000 0.00010 0.00010 3.09443 D22 -1.14603 -0.00000 0.00000 0.00011 0.00011 -1.14592 D23 3.04097 -0.00000 0.00000 0.00008 0.00008 3.04105 D24 0.98336 0.00000 0.00000 0.00012 0.00012 0.98348 D25 3.10505 -0.00000 0.00000 0.00012 0.00012 3.10517 D26 1.00887 0.00000 0.00000 0.00009 0.00009 1.00896 D27 -1.04875 0.00000 0.00000 0.00013 0.00013 -1.04861 D28 -0.98349 0.00001 0.00000 0.00025 0.00025 -0.98324 D29 1.16549 0.00000 0.00000 -0.00001 -0.00001 1.16549 D30 -3.14099 -0.00000 0.00000 0.00004 0.00004 -3.14095 D31 1.12343 0.00001 0.00000 0.00022 0.00022 1.12366 D32 -3.01077 -0.00000 0.00000 -0.00004 -0.00004 -3.01080 D33 -1.03406 -0.00001 0.00000 0.00001 0.00001 -1.03406 D34 -3.12543 0.00001 0.00000 0.00021 0.00021 -3.12522 D35 -0.97645 -0.00000 0.00000 -0.00005 -0.00005 -0.97650 D36 1.00025 -0.00001 0.00000 -0.00001 -0.00001 1.00024 D37 0.95402 -0.00001 0.00000 -0.00036 -0.00036 0.95366 D38 -1.08054 -0.00001 0.00000 -0.00034 -0.00034 -1.08088 D39 3.10955 -0.00001 0.00000 -0.00029 -0.00029 3.10926 D40 -1.20094 0.00000 0.00000 -0.00007 -0.00007 -1.20102 D41 3.04768 0.00001 0.00000 -0.00006 -0.00006 3.04763 D42 0.95458 0.00000 0.00000 -0.00000 -0.00000 0.95458 D43 3.08660 -0.00000 0.00000 -0.00016 -0.00016 3.08644 D44 1.05204 -0.00000 0.00000 -0.00015 -0.00015 1.05190 D45 -1.04106 -0.00000 0.00000 -0.00009 -0.00009 -1.04115 D46 -0.94896 0.00001 0.00000 0.00025 0.00025 -0.94871 D47 -3.09595 0.00000 0.00000 0.00026 0.00026 -3.09569 D48 1.17581 0.00000 0.00000 0.00023 0.00023 1.17604 D49 1.07598 0.00000 0.00000 0.00028 0.00028 1.07625 D50 -1.07101 0.00000 0.00000 0.00029 0.00029 -1.07073 D51 -3.08244 -0.00000 0.00000 0.00025 0.00025 -3.08218 D52 -3.13112 -0.00000 0.00000 0.00016 0.00016 -3.13096 D53 1.00508 -0.00000 0.00000 0.00017 0.00017 1.00525 D54 -1.00635 -0.00001 0.00000 0.00013 0.00013 -1.00621 D55 -1.04221 -0.00000 0.00000 0.00010 0.00010 -1.04212 D56 1.06041 -0.00000 0.00000 0.00007 0.00007 1.06047 D57 -3.12269 -0.00000 0.00000 0.00010 0.00010 -3.12259 D58 1.09423 0.00001 0.00000 0.00028 0.00028 1.09451 D59 -3.08633 0.00000 0.00000 0.00025 0.00025 -3.08609 D60 -0.98625 0.00001 0.00000 0.00028 0.00028 -0.98597 D61 -3.11999 -0.00000 0.00000 0.00014 0.00014 -3.11985 D62 -1.01737 -0.00000 0.00000 0.00011 0.00011 -1.01726 D63 1.08271 -0.00000 0.00000 0.00014 0.00014 1.08285 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000663 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-2.137762D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 -DE/DX = 0.0 ! ! R2 R(1,6) 1.534 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5376 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0998 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0969 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5297 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0979 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0953 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5366 -DE/DX = 0.0 ! ! R12 R(4,14) 1.0954 -DE/DX = 0.0 ! ! R13 R(4,15) 1.8433 -DE/DX = 0.0 ! ! R14 R(5,6) 1.547 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1001 -DE/DX = 0.0 ! ! R16 R(5,10) 1.5329 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0974 -DE/DX = 0.0 ! ! R18 R(6,8) 1.1008 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0978 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0932 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0961 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8919 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.3144 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.4343 -DE/DX = 0.0 ! ! A4 A(6,1,20) 109.426 -DE/DX = 0.0 ! ! A5 A(6,1,21) 110.0878 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.5837 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.9954 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.4361 -DE/DX = 0.0 ! ! A9 A(1,2,19) 110.7965 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.5284 -DE/DX = 0.0 ! ! A11 A(3,2,19) 109.4714 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.5048 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.967 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.7124 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.8298 -DE/DX = 0.0 ! ! A16 A(4,3,16) 108.675 -DE/DX = 0.0 ! ! A17 A(4,3,17) 109.5915 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.9581 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.1132 -DE/DX = 0.0 ! ! A20 A(3,4,14) 110.2411 -DE/DX = 0.0 ! ! A21 A(3,4,15) 108.4505 -DE/DX = 0.0 ! ! A22 A(5,4,14) 109.6205 -DE/DX = 0.0 ! ! A23 A(5,4,15) 111.0247 -DE/DX = 0.0 ! ! A24 A(14,4,15) 104.0004 -DE/DX = 0.0 ! ! A25 A(4,5,6) 108.7194 -DE/DX = 0.0 ! ! A26 A(4,5,9) 107.193 -DE/DX = 0.0 ! ! A27 A(4,5,10) 113.2725 -DE/DX = 0.0 ! ! A28 A(6,5,9) 108.0505 -DE/DX = 0.0 ! ! A29 A(6,5,10) 110.6977 -DE/DX = 0.0 ! ! A30 A(9,5,10) 108.7247 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.1446 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.4363 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.3297 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.6305 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.8276 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.2265 -DE/DX = 0.0 ! ! A37 A(5,10,11) 110.9222 -DE/DX = 0.0 ! ! A38 A(5,10,12) 111.6308 -DE/DX = 0.0 ! ! A39 A(5,10,13) 110.3583 -DE/DX = 0.0 ! ! A40 A(11,10,12) 107.9796 -DE/DX = 0.0 ! ! A41 A(11,10,13) 107.6398 -DE/DX = 0.0 ! ! A42 A(12,10,13) 108.168 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.9475 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 66.0568 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -176.7961 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 65.7832 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -173.2126 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -56.0655 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -177.2595 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -56.2553 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 60.8918 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.6822 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.6903 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.776 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -64.9823 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 57.0258 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 173.5594 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 178.1957 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -59.7961 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 56.7375 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.2873 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -64.8154 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 177.2922 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -65.6626 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 174.2347 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 56.3423 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 177.9064 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 57.8037 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -60.0887 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -56.3499 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 66.7779 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -179.9655 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 64.3681 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -172.5041 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -59.2475 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -179.0742 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -55.9464 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 57.3102 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 54.6614 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -61.9102 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 178.1639 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -68.809 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 174.6195 -DE/DX = 0.0 ! ! D42 D(14,4,5,10) 54.6936 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 176.8492 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 60.2777 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) -59.6482 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -54.3714 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -177.3847 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 67.3692 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 61.6489 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -61.3644 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -176.6105 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -179.3999 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 57.5867 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -57.6594 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) -59.7145 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 60.7568 -DE/DX = 0.0 ! ! D57 D(4,5,10,13) -178.9171 -DE/DX = 0.0 ! ! D58 D(6,5,10,11) 62.6949 -DE/DX = 0.0 ! ! D59 D(6,5,10,12) -176.8338 -DE/DX = 0.0 ! ! D60 D(6,5,10,13) -56.5077 -DE/DX = 0.0 ! ! D61 D(9,5,10,11) -178.7624 -DE/DX = 0.0 ! ! D62 D(9,5,10,12) -58.2912 -DE/DX = 0.0 ! ! D63 D(9,5,10,13) 62.035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.100301D+01 0.254941D+01 0.850390D+01 x -0.902838D+00 -0.229479D+01 -0.765458D+01 y -0.674277D-01 -0.171384D+00 -0.571676D+00 z -0.431709D+00 -0.109729D+01 -0.366018D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.817114D+02 0.121084D+02 0.134724D+02 aniso 0.244152D+02 0.361796D+01 0.402553D+01 xx 0.913276D+02 0.135333D+02 0.150579D+02 yx 0.687461D+01 0.101871D+01 0.113347D+01 yy 0.729244D+02 0.108063D+02 0.120236D+02 zx 0.695744D+01 0.103099D+01 0.114713D+01 zy -0.422495D+01 -0.626073D+00 -0.696600D+00 zz 0.808821D+02 0.119855D+02 0.133357D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01913304 -0.01411156 0.04083859 6 -2.61024504 0.22570577 -1.23555901 6 -2.33777019 0.37570644 -4.12454329 6 -0.85502706 -1.88731954 -5.14255843 6 1.76833865 -2.16988995 -3.93017432 6 1.45348971 -2.27180208 -1.02549150 1 3.33420921 -2.38417219 -0.15876296 1 0.47326190 -4.03496375 -0.51793872 1 2.85048794 -0.45854886 -4.40113802 6 3.22662086 -4.48405846 -4.88375074 1 2.18420117 -6.23266049 -4.48472484 1 3.55731714 -4.38953158 -6.92067803 1 5.06386558 -4.61855251 -3.93671979 1 -1.93660466 -3.63177081 -4.87365341 17 -0.60551380 -1.57539667 -8.60299240 1 -1.33371481 2.11549227 -4.64332955 1 -4.19444665 0.45562167 -5.03575628 1 -3.78339012 -1.41449096 -0.73261780 1 -3.61674122 1.90246625 -0.54848543 1 1.06611984 1.72978443 -0.27391539 1 -0.23866570 -0.21224330 2.09304234 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.100301D+01 0.254941D+01 0.850390D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.100301D+01 0.254941D+01 0.850390D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.817114D+02 0.121084D+02 0.134724D+02 aniso 0.244152D+02 0.361796D+01 0.402553D+01 xx 0.768270D+02 0.113846D+02 0.126671D+02 yx -0.696860D+01 -0.103264D+01 -0.114897D+01 yy 0.730194D+02 0.108204D+02 0.120393D+02 zx -0.316133D-01 -0.468461D-02 -0.521233D-02 zy 0.287659D+01 0.426267D+00 0.474286D+00 zz 0.952878D+02 0.141202D+02 0.157108D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C7H13Cl1\BESSELMAN\24-Jul-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C7H13Cl R,R-1-chloro-2-methylcyclohexane\\0,1\C,-0.0241581947,0. 0064194408,-0.000690008\C,-0.0053027865,-0.0166745542,1.5327730064\C,1 .4366690792,0.0008723748,2.0663294205\C,2.2111110552,1.1976529773,1.51 14228127\C,2.2291900429,1.2448546428,-0.0243444021\C,0.7710949092,1.20 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A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 23 minutes 7.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 56.1 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 08:58:59 2020.