Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/510025/Gau-12866.inp" -scrdir="/scratch/webmo-13362/510025/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12867. 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 26-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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; --------------------------------------- C7H13Br R,S-1-bromo-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 Br 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 H 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 1.53522 B2 1.53614 B3 1.53694 B4 1.53963 B5 1.53149 B6 1.09307 B7 1.85137 B8 1.10355 B9 1.53187 B10 1.09602 B11 1.09672 B12 1.09445 B13 1.09812 B14 1.0976 B15 1.10049 B16 1.09712 B17 1.09715 B18 1.09695 B19 1.10092 B20 1.09515 A1 111.39648 A2 111.60578 A3 112.11732 A4 112.84505 A5 110.53367 A6 109.25558 A7 103.52046 A8 113.61712 A9 110.34485 A10 111.37807 A11 111.19896 A12 109.77532 A13 110.1603 A14 109.27878 A15 110.13776 A16 109.1329 A17 109.45821 A18 109.41155 A19 111.10493 D1 53.9379 D2 -54.72058 D3 -53.14083 D4 175.66857 D5 -71.54539 D6 62.94654 D7 179.27586 D8 -172.48301 D9 -52.70746 D10 67.59149 D11 66.55783 D12 -176.34519 D13 -66.93304 D14 176.49112 D15 68.02412 D16 -175.51356 D17 65.3277 D18 -176.99674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 estimate D2E/DX2 ! ! R2 R(1,6) 1.5315 estimate D2E/DX2 ! ! R3 R(1,20) 1.1009 estimate D2E/DX2 ! ! R4 R(1,21) 1.0952 estimate D2E/DX2 ! ! R5 R(2,3) 1.5361 estimate D2E/DX2 ! ! R6 R(2,18) 1.0971 estimate D2E/DX2 ! ! R7 R(2,19) 1.097 estimate D2E/DX2 ! ! R8 R(3,4) 1.5369 estimate D2E/DX2 ! ! R9 R(3,16) 1.1005 estimate D2E/DX2 ! ! R10 R(3,17) 1.0971 estimate D2E/DX2 ! ! R11 R(4,5) 1.5396 estimate D2E/DX2 ! ! R12 R(4,14) 1.0981 estimate D2E/DX2 ! ! R13 R(4,15) 1.0976 estimate D2E/DX2 ! ! R14 R(5,6) 1.5385 estimate D2E/DX2 ! ! R15 R(5,9) 1.1035 estimate D2E/DX2 ! ! R16 R(5,10) 1.5319 estimate D2E/DX2 ! ! R17 R(6,7) 1.0931 estimate D2E/DX2 ! ! R18 R(6,8) 1.8514 estimate D2E/DX2 ! ! R19 R(10,11) 1.096 estimate D2E/DX2 ! ! R20 R(10,12) 1.0967 estimate D2E/DX2 ! ! R21 R(10,13) 1.0945 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.8451 estimate D2E/DX2 ! ! A2 A(2,1,20) 109.4115 estimate D2E/DX2 ! ! A3 A(2,1,21) 111.1049 estimate D2E/DX2 ! ! A4 A(6,1,20) 106.5757 estimate D2E/DX2 ! ! A5 A(6,1,21) 109.8264 estimate D2E/DX2 ! ! A6 A(20,1,21) 106.7985 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3965 estimate D2E/DX2 ! ! A8 A(1,2,18) 109.1329 estimate D2E/DX2 ! ! A9 A(1,2,19) 109.4582 estimate D2E/DX2 ! ! A10 A(3,2,18) 109.6119 estimate D2E/DX2 ! ! A11 A(3,2,19) 110.3969 estimate D2E/DX2 ! ! A12 A(18,2,19) 106.7242 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.6058 estimate D2E/DX2 ! ! A14 A(2,3,16) 109.2788 estimate D2E/DX2 ! ! A15 A(2,3,17) 110.1378 estimate D2E/DX2 ! ! A16 A(4,3,16) 109.1917 estimate D2E/DX2 ! ! A17 A(4,3,17) 110.0551 estimate D2E/DX2 ! ! A18 A(16,3,17) 106.428 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.1173 estimate D2E/DX2 ! ! A20 A(3,4,14) 109.7753 estimate D2E/DX2 ! ! A21 A(3,4,15) 110.1603 estimate D2E/DX2 ! ! A22 A(5,4,14) 108.9803 estimate D2E/DX2 ! ! A23 A(5,4,15) 109.041 estimate D2E/DX2 ! ! A24 A(14,4,15) 106.6048 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.5363 estimate D2E/DX2 ! ! A26 A(4,5,9) 107.3164 estimate D2E/DX2 ! ! A27 A(4,5,10) 112.61 estimate D2E/DX2 ! ! A28 A(6,5,9) 103.5205 estimate D2E/DX2 ! ! A29 A(6,5,10) 113.6171 estimate D2E/DX2 ! ! A30 A(9,5,10) 107.5451 estimate D2E/DX2 ! ! A31 A(1,6,5) 112.2256 estimate D2E/DX2 ! ! A32 A(1,6,7) 110.5337 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.2556 estimate D2E/DX2 ! ! A34 A(5,6,7) 110.0098 estimate D2E/DX2 ! ! A35 A(5,6,8) 111.3425 estimate D2E/DX2 ! ! A36 A(7,6,8) 103.1041 estimate D2E/DX2 ! ! A37 A(5,10,11) 110.3449 estimate D2E/DX2 ! ! A38 A(5,10,12) 111.3781 estimate D2E/DX2 ! ! A39 A(5,10,13) 111.199 estimate D2E/DX2 ! ! A40 A(11,10,12) 107.8698 estimate D2E/DX2 ! ! A41 A(11,10,13) 108.0821 estimate D2E/DX2 ! ! A42 A(12,10,13) 107.83 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -53.1408 estimate D2E/DX2 ! ! D2 D(6,1,2,18) 68.0241 estimate D2E/DX2 ! ! D3 D(6,1,2,19) -175.5136 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 65.3277 estimate D2E/DX2 ! ! D5 D(20,1,2,18) -173.5074 estimate D2E/DX2 ! ! D6 D(20,1,2,19) -57.045 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -176.9967 estimate D2E/DX2 ! ! D8 D(21,1,2,18) -55.8318 estimate D2E/DX2 ! ! D9 D(21,1,2,19) 60.6305 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 52.4543 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 175.6686 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -71.5454 estimate D2E/DX2 ! ! D13 D(20,1,6,5) -67.6565 estimate D2E/DX2 ! ! D14 D(20,1,6,7) 55.5578 estimate D2E/DX2 ! ! D15 D(20,1,6,8) 168.3438 estimate D2E/DX2 ! ! D16 D(21,1,6,5) 177.0122 estimate D2E/DX2 ! ! D17 D(21,1,6,7) -59.7736 estimate D2E/DX2 ! ! D18 D(21,1,6,8) 53.0125 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 53.9379 estimate D2E/DX2 ! ! D20 D(1,2,3,16) -66.933 estimate D2E/DX2 ! ! D21 D(1,2,3,17) 176.4911 estimate D2E/DX2 ! ! D22 D(18,2,3,4) -66.947 estimate D2E/DX2 ! ! D23 D(18,2,3,16) 172.182 estimate D2E/DX2 ! ! D24 D(18,2,3,17) 55.6062 estimate D2E/DX2 ! ! D25 D(19,2,3,4) 175.7682 estimate D2E/DX2 ! ! D26 D(19,2,3,16) 54.8972 estimate D2E/DX2 ! ! D27 D(19,2,3,17) -61.6786 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -54.7206 estimate D2E/DX2 ! ! D29 D(2,3,4,14) 66.5578 estimate D2E/DX2 ! ! D30 D(2,3,4,15) -176.3452 estimate D2E/DX2 ! ! D31 D(16,3,4,5) 66.2011 estimate D2E/DX2 ! ! D32 D(16,3,4,14) -172.5205 estimate D2E/DX2 ! ! D33 D(16,3,4,15) -55.4235 estimate D2E/DX2 ! ! D34 D(17,3,4,5) -177.3211 estimate D2E/DX2 ! ! D35 D(17,3,4,14) -56.0427 estimate D2E/DX2 ! ! D36 D(17,3,4,15) 61.0543 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 53.5511 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -59.1742 estimate D2E/DX2 ! ! D39 D(3,4,5,10) -177.3321 estimate D2E/DX2 ! ! D40 D(14,4,5,6) -68.1835 estimate D2E/DX2 ! ! D41 D(14,4,5,9) 179.0912 estimate D2E/DX2 ! ! D42 D(14,4,5,10) 60.9333 estimate D2E/DX2 ! ! D43 D(15,4,5,6) 175.815 estimate D2E/DX2 ! ! D44 D(15,4,5,9) 63.0897 estimate D2E/DX2 ! ! D45 D(15,4,5,10) -55.0682 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -52.1411 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -175.6492 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 70.6885 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 62.9465 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -60.5616 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -174.2239 estimate D2E/DX2 ! ! D52 D(10,5,6,1) 179.2759 estimate D2E/DX2 ! ! D53 D(10,5,6,7) 55.7677 estimate D2E/DX2 ! ! D54 D(10,5,6,8) -57.8946 estimate D2E/DX2 ! ! D55 D(4,5,10,11) 59.4851 estimate D2E/DX2 ! ! D56 D(4,5,10,12) 179.2606 estimate D2E/DX2 ! ! D57 D(4,5,10,13) -60.4404 estimate D2E/DX2 ! ! D58 D(6,5,10,11) -172.483 estimate D2E/DX2 ! ! D59 D(6,5,10,12) -52.7075 estimate D2E/DX2 ! ! D60 D(6,5,10,13) 67.5915 estimate D2E/DX2 ! ! D61 D(9,5,10,11) -58.5383 estimate D2E/DX2 ! ! D62 D(9,5,10,12) 61.2373 estimate D2E/DX2 ! ! D63 D(9,5,10,13) -178.4638 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 1.535224 3 6 0 1.430267 0.000000 2.095638 4 6 0 2.264065 1.155134 1.518906 5 6 0 2.273947 1.150594 -0.020690 6 6 0 0.846605 1.129247 -0.594587 7 1 0 0.882698 1.048509 -1.684071 8 35 0 -0.013556 2.745802 -0.321756 9 1 0 2.696348 0.183576 -0.343606 10 6 0 3.154739 2.258195 -0.607255 11 1 0 4.189630 2.143455 -0.265068 12 1 0 3.157511 2.228318 -1.703562 13 1 0 2.803082 3.247986 -0.299876 14 1 0 1.862666 2.114826 1.870664 15 1 0 3.297471 1.094712 1.883813 16 1 0 1.917048 -0.955722 1.849244 17 1 0 1.406871 0.063042 3.190695 18 1 0 -0.536414 0.886948 1.894825 19 1 0 -0.553789 -0.873551 1.900639 20 1 0 0.433430 -0.943546 -0.365891 21 1 0 -1.020288 0.053529 -0.394339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535224 0.000000 3 C 2.537196 1.536141 0.000000 4 C 2.960980 2.541770 1.536936 0.000000 5 C 2.548555 2.985896 2.552353 1.539635 0.000000 6 C 1.531493 2.555002 2.975428 2.544940 1.538545 7 H 2.171318 3.498912 3.960480 3.489786 2.170906 8 Br 2.764623 3.314813 3.932918 3.332540 2.804995 9 H 2.724346 3.291504 2.754373 2.144701 1.103549 10 C 3.926905 4.431934 3.921591 2.555505 1.531872 11 H 4.713561 5.038695 4.216801 2.804842 2.171482 12 H 4.223435 5.042322 4.731035 3.512018 2.185001 13 H 4.300768 4.666291 4.262924 2.824630 2.181050 14 H 3.382513 2.838051 2.170270 1.098118 2.162432 15 H 3.952273 3.491880 2.174791 1.097605 2.162835 16 H 2.829873 2.164968 1.100486 2.164546 2.839120 17 H 3.487664 2.173441 1.097120 2.173091 3.499655 18 H 2.159810 1.097146 2.166757 2.838295 3.411280 19 H 2.163840 1.096951 2.176602 3.493077 3.973004 20 H 1.100916 2.166190 2.818348 3.362758 2.809286 21 H 1.095152 2.183361 3.494005 3.957400 3.492156 6 7 8 9 10 6 C 0.000000 7 H 1.093067 0.000000 8 Br 1.851368 2.353716 0.000000 9 H 2.092567 2.415426 3.729485 0.000000 10 C 2.569469 2.790169 3.218286 2.140952 0.000000 11 H 3.508991 3.761419 4.246505 2.465194 1.096018 12 H 2.788920 2.562636 3.497549 2.498624 1.096717 13 H 2.898916 3.231342 2.861139 3.066579 1.094454 14 H 2.842747 3.838425 2.953818 3.054135 2.798230 15 H 3.485744 4.308487 4.307381 2.480506 2.753086 16 H 3.386039 4.191794 4.705503 2.591120 4.230311 17 H 3.972286 5.000925 4.642427 3.764115 4.722093 18 H 2.858080 3.853372 2.939719 3.994503 4.665333 19 H 3.492629 4.313694 4.281426 4.088710 5.463565 20 H 2.125908 2.430581 3.716589 2.528181 4.208910 21 H 2.163921 2.504945 2.875258 3.719257 4.726176 11 12 13 14 15 11 H 0.000000 12 H 1.772494 0.000000 13 H 1.773052 1.770784 0.000000 14 H 3.158628 3.803235 2.622914 0.000000 15 H 2.552155 3.764825 3.106365 1.760532 0.000000 16 H 4.386325 4.929432 4.803638 3.071104 2.472053 17 H 4.900425 5.630889 4.927206 2.481944 2.519256 18 H 5.345973 5.328484 4.641491 2.695153 3.839526 19 H 6.024337 6.032048 5.753079 3.843247 4.325107 20 H 4.863001 4.389841 4.815449 4.049510 4.173535 21 H 5.614957 4.888536 4.983135 4.206020 4.991702 16 17 18 19 20 16 H 0.000000 17 H 1.760015 0.000000 18 H 3.068711 2.476783 0.000000 19 H 2.472737 2.526982 1.760594 0.000000 20 H 2.666101 3.822318 3.066291 2.473188 0.000000 21 H 3.831475 4.329396 2.483746 2.518735 1.763028 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] 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 -0.745654 -1.224418 1.104566 2 6 0 -1.624807 -1.516966 -0.119533 3 6 0 -2.424258 -0.276089 -0.544774 4 6 0 -1.508433 0.937601 -0.769266 5 6 0 -0.633480 1.239043 0.461208 6 6 0 0.156736 -0.002389 0.910124 7 1 0 0.708132 0.216992 1.828073 8 35 0 1.498142 -0.419639 -0.295736 9 1 0 -1.313617 1.432251 1.308500 10 6 0 0.236678 2.485794 0.273945 11 1 0 -0.391395 3.364111 0.085961 12 1 0 0.841196 2.689086 1.166145 13 1 0 0.919088 2.368477 -0.573630 14 1 0 -0.857321 0.756668 -1.634818 15 1 0 -2.108368 1.825150 -1.008159 16 1 0 -3.161302 -0.033689 0.235661 17 1 0 -2.996338 -0.489441 -1.456299 18 1 0 -0.987458 -1.846645 -0.949489 19 1 0 -2.302562 -2.348996 0.107789 20 1 0 -1.387305 -1.006164 1.972130 21 1 0 -0.138412 -2.095897 1.371284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8572785 1.2098913 0.9021883 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 653.8286227548 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= 161 RedAO= T EigKep= 7.30D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2846.29763767 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0065 ********************************************************************** 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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89037 -61.85244 -56.37237 -56.36868 -56.36864 Alpha occ. eigenvalues -- -10.23075 -10.19576 -10.18864 -10.18070 -10.18022 Alpha occ. eigenvalues -- -10.17890 -10.17364 -8.56367 -6.51669 -6.50477 Alpha occ. eigenvalues -- -6.50462 -2.63269 -2.62913 -2.62901 -2.61949 Alpha occ. eigenvalues -- -2.61948 -0.86060 -0.78567 -0.76624 -0.71729 Alpha occ. eigenvalues -- -0.67172 -0.60950 -0.59033 -0.53640 -0.48637 Alpha occ. eigenvalues -- -0.45685 -0.44375 -0.43820 -0.41621 -0.39277 Alpha occ. eigenvalues -- -0.38706 -0.37200 -0.36123 -0.34762 -0.33552 Alpha occ. eigenvalues -- -0.31816 -0.31034 -0.30756 -0.26244 -0.26001 Alpha virt. eigenvalues -- 0.04947 0.07592 0.10891 0.12087 0.13286 Alpha virt. eigenvalues -- 0.15132 0.15327 0.16159 0.16675 0.17072 Alpha virt. eigenvalues -- 0.17927 0.18583 0.18883 0.19321 0.20268 Alpha virt. eigenvalues -- 0.23564 0.24709 0.25990 0.26689 0.26913 Alpha virt. eigenvalues -- 0.28130 0.33251 0.44142 0.44981 0.45884 Alpha virt. eigenvalues -- 0.47105 0.48093 0.51393 0.52011 0.52695 Alpha virt. eigenvalues -- 0.53601 0.55373 0.56550 0.57607 0.61933 Alpha virt. eigenvalues -- 0.64283 0.66107 0.67054 0.68788 0.70526 Alpha virt. eigenvalues -- 0.72392 0.74520 0.75508 0.76955 0.82014 Alpha virt. eigenvalues -- 0.82519 0.84418 0.86043 0.87822 0.89109 Alpha virt. eigenvalues -- 0.90459 0.91092 0.92270 0.92547 0.93104 Alpha virt. eigenvalues -- 0.94802 0.96316 0.97192 0.97544 0.99583 Alpha virt. eigenvalues -- 1.00531 1.04420 1.11342 1.16445 1.23309 Alpha virt. eigenvalues -- 1.35591 1.40313 1.41128 1.44452 1.47764 Alpha virt. eigenvalues -- 1.52770 1.60655 1.64118 1.69918 1.70695 Alpha virt. eigenvalues -- 1.73431 1.76887 1.81292 1.87382 1.88944 Alpha virt. eigenvalues -- 1.89851 1.92234 1.95657 1.98404 1.99299 Alpha virt. eigenvalues -- 2.01587 2.04573 2.07251 2.11609 2.15897 Alpha virt. eigenvalues -- 2.18872 2.21294 2.25011 2.29797 2.31439 Alpha virt. eigenvalues -- 2.37403 2.38472 2.39901 2.42543 2.44987 Alpha virt. eigenvalues -- 2.52784 2.61451 2.63245 2.71004 2.71901 Alpha virt. eigenvalues -- 2.78701 2.80136 4.11405 4.22846 4.26100 Alpha virt. eigenvalues -- 4.32918 4.55105 4.56165 4.62007 8.69882 Alpha virt. eigenvalues -- 74.30066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080691 0.378637 -0.045322 -0.016630 -0.035557 0.360935 2 C 0.378637 5.007852 0.381400 -0.039977 -0.018682 -0.037603 3 C -0.045322 0.381400 4.996939 0.371775 -0.033384 -0.011815 4 C -0.016630 -0.039977 0.371775 5.043758 0.383704 -0.041591 5 C -0.035557 -0.018682 -0.033384 0.383704 4.954916 0.359016 6 C 0.360935 -0.037603 -0.011815 -0.041591 0.359016 5.041136 7 H -0.040492 0.004891 -0.000172 0.005729 -0.041676 0.371530 8 Br -0.069596 -0.010867 -0.001040 -0.011175 -0.064620 0.255200 9 H -0.003532 -0.001122 -0.003024 -0.048231 0.364137 -0.048469 10 C 0.004631 0.000216 0.004125 -0.046294 0.377478 -0.046200 11 H -0.000122 0.000003 0.000022 -0.004016 -0.028601 0.004945 12 H 0.000033 0.000005 -0.000166 0.004742 -0.030343 -0.003406 13 H 0.000089 -0.000017 0.000073 -0.005401 -0.031752 -0.008289 14 H -0.000256 -0.003927 -0.036888 0.371686 -0.039684 -0.009457 15 H 0.000039 0.004683 -0.031825 0.367371 -0.034758 0.005499 16 H -0.003314 -0.042333 0.372187 -0.041640 -0.004572 -0.001436 17 H 0.004844 -0.032917 0.369138 -0.031266 0.004294 0.000154 18 H -0.040589 0.375977 -0.037805 -0.003577 -0.000537 -0.007252 19 H -0.033142 0.370159 -0.032748 0.004694 0.000165 0.004855 20 H 0.354754 -0.038972 -0.003925 -0.000658 -0.003180 -0.038120 21 H 0.369415 -0.031669 0.004704 0.000038 0.004898 -0.034841 7 8 9 10 11 12 1 C -0.040492 -0.069596 -0.003532 0.004631 -0.000122 0.000033 2 C 0.004891 -0.010867 -0.001122 0.000216 0.000003 0.000005 3 C -0.000172 -0.001040 -0.003024 0.004125 0.000022 -0.000166 4 C 0.005729 -0.011175 -0.048231 -0.046294 -0.004016 0.004742 5 C -0.041676 -0.064620 0.364137 0.377478 -0.028601 -0.030343 6 C 0.371530 0.255200 -0.048469 -0.046200 0.004945 -0.003406 7 H 0.605145 -0.061069 -0.004086 -0.004648 -0.000105 0.005053 8 Br -0.061069 35.077922 0.007047 -0.013248 0.000374 -0.000098 9 H -0.004086 0.007047 0.644968 -0.043386 -0.003964 -0.002832 10 C -0.004648 -0.013248 -0.043386 5.118655 0.367340 0.366876 11 H -0.000105 0.000374 -0.003964 0.367340 0.576797 -0.030131 12 H 0.005053 -0.000098 -0.002832 0.366876 -0.030131 0.579348 13 H -0.000089 0.012083 0.005454 0.374563 -0.029083 -0.029562 14 H 0.000061 0.012054 0.006358 -0.004192 -0.000241 -0.000026 15 H -0.000134 -0.000000 -0.004856 -0.003827 0.004398 -0.000037 16 H -0.000069 0.000072 0.005421 0.000017 -0.000005 0.000001 17 H 0.000013 -0.000021 -0.000034 -0.000136 -0.000003 0.000002 18 H 0.000070 0.012510 0.000114 -0.000024 -0.000000 0.000000 19 H -0.000125 0.000040 -0.000038 0.000005 -0.000000 -0.000000 20 H -0.003487 0.007241 0.004518 -0.000092 -0.000006 -0.000009 21 H -0.002847 -0.001495 -0.000133 -0.000134 0.000002 -0.000003 13 14 15 16 17 18 1 C 0.000089 -0.000256 0.000039 -0.003314 0.004844 -0.040589 2 C -0.000017 -0.003927 0.004683 -0.042333 -0.032917 0.375977 3 C 0.000073 -0.036888 -0.031825 0.372187 0.369138 -0.037805 4 C -0.005401 0.371686 0.367371 -0.041640 -0.031266 -0.003577 5 C -0.031752 -0.039684 -0.034758 -0.004572 0.004294 -0.000537 6 C -0.008289 -0.009457 0.005499 -0.001436 0.000154 -0.007252 7 H -0.000089 0.000061 -0.000134 -0.000069 0.000013 0.000070 8 Br 0.012083 0.012054 -0.000000 0.000072 -0.000021 0.012510 9 H 0.005454 0.006358 -0.004856 0.005421 -0.000034 0.000114 10 C 0.374563 -0.004192 -0.003827 0.000017 -0.000136 -0.000024 11 H -0.029083 -0.000241 0.004398 -0.000005 -0.000003 -0.000000 12 H -0.029562 -0.000026 -0.000037 0.000001 0.000002 0.000000 13 H 0.542888 0.004205 -0.000294 0.000004 0.000001 -0.000009 14 H 0.004205 0.582468 -0.035729 0.005537 -0.004122 0.003160 15 H -0.000294 -0.035729 0.604913 -0.004578 -0.002281 -0.000029 16 H 0.000004 0.005537 -0.004578 0.620095 -0.037161 0.005549 17 H 0.000001 -0.004122 -0.002281 -0.037161 0.601399 -0.004185 18 H -0.000009 0.003160 -0.000029 0.005549 -0.004185 0.575921 19 H 0.000000 -0.000029 -0.000156 -0.004673 -0.002071 -0.035055 20 H -0.000006 0.000093 -0.000029 0.004610 -0.000044 0.005777 21 H 0.000002 -0.000028 0.000012 -0.000043 -0.000150 -0.003736 19 20 21 1 C -0.033142 0.354754 0.369415 2 C 0.370159 -0.038972 -0.031669 3 C -0.032748 -0.003925 0.004704 4 C 0.004694 -0.000658 0.000038 5 C 0.000165 -0.003180 0.004898 6 C 0.004855 -0.038120 -0.034841 7 H -0.000125 -0.003487 -0.002847 8 Br 0.000040 0.007241 -0.001495 9 H -0.000038 0.004518 -0.000133 10 C 0.000005 -0.000092 -0.000134 11 H -0.000000 -0.000006 0.000002 12 H -0.000000 -0.000009 -0.000003 13 H 0.000000 -0.000006 0.000002 14 H -0.000029 0.000093 -0.000028 15 H -0.000156 -0.000029 0.000012 16 H -0.004673 0.004610 -0.000043 17 H -0.002071 -0.000044 -0.000150 18 H -0.035055 0.005777 -0.003736 19 H 0.600395 -0.004526 -0.002330 20 H -0.004526 0.615770 -0.033412 21 H -0.002330 -0.033412 0.579850 Mulliken charges: 1 1 C -0.265516 2 C -0.265739 3 C -0.262252 4 C -0.263039 5 C -0.081261 6 C -0.114791 7 H 0.166506 8 Br -0.151316 9 H 0.125692 10 C -0.451724 11 H 0.142395 12 H 0.140553 13 H 0.165141 14 H 0.148957 15 H 0.131620 16 H 0.126330 17 H 0.134547 18 H 0.153719 19 H 0.134578 20 H 0.133703 21 H 0.151898 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020084 2 C 0.022559 3 C -0.001376 4 C 0.017538 5 C 0.044431 6 C 0.051715 8 Br -0.151316 10 C -0.003634 Electronic spatial extent (au): = 1402.6777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4878 Y= 0.3858 Z= 0.9224 Tot= 1.7925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7095 YY= -62.9491 ZZ= -61.7614 XY= 0.4036 XZ= 0.0821 YZ= 0.0238 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5695 YY= 0.1908 ZZ= 1.3786 XY= 0.4036 XZ= 0.0821 YZ= 0.0238 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.6742 YYY= -13.7829 ZZZ= -7.7643 XYY= 13.8152 XXY= -4.4687 XXZ= -4.4534 XZZ= 17.1591 YZZ= -4.7481 YYZ= -2.6713 XYZ= 0.7208 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -840.8797 YYYY= -671.5996 ZZZZ= -257.7792 XXXY= -21.2282 XXXZ= -20.9807 YYYX= -23.4459 YYYZ= 0.9043 ZZZX= -12.9516 ZZZY= 6.4832 XXYY= -249.5129 XXZZ= -176.9789 YYZZ= -155.7255 XXYZ= 3.4149 YYXZ= -4.3112 ZZXY= -6.0351 N-N= 6.538286227548D+02 E-N=-8.076175686350D+03 KE= 2.827944250474D+03 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 0.002848736 -0.007438013 -0.001419896 2 6 -0.000253218 -0.000143277 -0.000053510 3 6 -0.000100243 0.000174075 -0.000189842 4 6 0.000162791 0.000276453 -0.000190686 5 6 0.003992974 -0.006526293 -0.001387105 6 6 0.017909871 -0.033683577 -0.007962820 7 1 0.002800023 -0.005378812 -0.000005632 8 35 -0.027837981 0.052732864 0.009189766 9 1 0.001402611 0.000201971 0.000811789 10 6 0.000318610 0.000061454 0.000540143 11 1 -0.000055154 -0.000046412 -0.000031097 12 1 -0.000059681 -0.000091455 -0.000084218 13 1 -0.000038049 0.000111602 -0.000224351 14 1 -0.000159027 0.000073153 0.000090563 15 1 -0.000070063 0.000101369 -0.000077737 16 1 -0.000029424 0.000088065 -0.000100454 17 1 -0.000003386 -0.000003588 0.000044822 18 1 -0.000035525 0.000162782 -0.000085774 19 1 -0.000055298 0.000092849 -0.000082788 20 1 -0.000647901 -0.001105851 0.001005063 21 1 -0.000090666 0.000340641 0.000213764 ------------------------------------------------------------------- Cartesian Forces: Max 0.052732864 RMS 0.009196285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060332575 RMS 0.005466856 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 --- 0.00344 0.00450 0.00470 0.00557 0.01793 Eigenvalues --- 0.01891 0.03200 0.03629 0.03971 0.04083 Eigenvalues --- 0.04532 0.04767 0.04802 0.04910 0.05463 Eigenvalues --- 0.05515 0.05563 0.05578 0.06177 0.06610 Eigenvalues --- 0.08095 0.08131 0.08198 0.08280 0.08456 Eigenvalues --- 0.08725 0.10340 0.12087 0.13273 0.15534 Eigenvalues --- 0.16000 0.16000 0.16000 0.17405 0.17930 Eigenvalues --- 0.20849 0.21207 0.27278 0.27461 0.27807 Eigenvalues --- 0.28762 0.28773 0.29085 0.29251 0.33293 Eigenvalues --- 0.33581 0.33628 0.33891 0.33948 0.34000 Eigenvalues --- 0.34003 0.34022 0.34048 0.34126 0.34224 Eigenvalues --- 0.34303 0.34461 RFO step: Lambda=-1.74122295D-02 EMin= 3.44345296D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02486116 RMS(Int)= 0.00598030 Iteration 2 RMS(Cart)= 0.00578444 RMS(Int)= 0.00017064 Iteration 3 RMS(Cart)= 0.00000576 RMS(Int)= 0.00017059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90115 -0.00033 0.00000 -0.00118 -0.00117 2.89999 R2 2.89410 0.00480 0.00000 0.01474 0.01478 2.90888 R3 2.08043 0.00036 0.00000 0.00102 0.00102 2.08145 R4 2.06954 0.00002 0.00000 0.00007 0.00007 2.06960 R5 2.90288 -0.00027 0.00000 0.00000 -0.00004 2.90285 R6 2.07331 0.00012 0.00000 0.00033 0.00033 2.07364 R7 2.07294 -0.00007 0.00000 -0.00020 -0.00020 2.07273 R8 2.90439 -0.00018 0.00000 0.00014 0.00009 2.90448 R9 2.07962 -0.00007 0.00000 -0.00019 -0.00019 2.07943 R10 2.07326 0.00004 0.00000 0.00012 0.00012 2.07338 R11 2.90949 -0.00032 0.00000 -0.00093 -0.00094 2.90855 R12 2.07514 0.00015 0.00000 0.00043 0.00043 2.07557 R13 2.07417 -0.00010 0.00000 -0.00027 -0.00027 2.07390 R14 2.90743 0.00486 0.00000 0.01512 0.01515 2.92258 R15 2.08541 0.00012 0.00000 0.00035 0.00035 2.08575 R16 2.89482 0.00005 0.00000 0.00015 0.00015 2.89496 R17 2.06560 0.00050 0.00000 0.00137 0.00137 2.06697 R18 3.49858 0.06033 0.00000 0.26708 0.26708 3.76566 R19 2.07117 -0.00006 0.00000 -0.00016 -0.00016 2.07101 R20 2.07250 0.00009 0.00000 0.00024 0.00024 2.07274 R21 2.06822 0.00005 0.00000 0.00014 0.00014 2.06836 A1 1.96952 -0.00032 0.00000 -0.00575 -0.00584 1.96368 A2 1.90959 -0.00074 0.00000 -0.00277 -0.00277 1.90682 A3 1.93915 -0.00001 0.00000 -0.00389 -0.00391 1.93524 A4 1.86010 0.00171 0.00000 0.01732 0.01738 1.87748 A5 1.91683 -0.00054 0.00000 -0.00467 -0.00473 1.91210 A6 1.86398 -0.00002 0.00000 0.00102 0.00101 1.86499 A7 1.94424 0.00001 0.00000 -0.00172 -0.00188 1.94236 A8 1.90473 -0.00018 0.00000 -0.00093 -0.00091 1.90382 A9 1.91041 0.00005 0.00000 0.00050 0.00057 1.91098 A10 1.91309 0.00033 0.00000 0.00231 0.00239 1.91548 A11 1.92679 -0.00023 0.00000 -0.00046 -0.00045 1.92634 A12 1.86269 0.00002 0.00000 0.00039 0.00036 1.86305 A13 1.94789 0.00132 0.00000 0.00381 0.00375 1.95164 A14 1.90727 -0.00055 0.00000 -0.00310 -0.00311 1.90416 A15 1.92227 -0.00025 0.00000 0.00111 0.00115 1.92342 A16 1.90576 -0.00051 0.00000 -0.00325 -0.00326 1.90250 A17 1.92082 -0.00032 0.00000 0.00113 0.00116 1.92198 A18 1.85752 0.00024 0.00000 0.00003 0.00002 1.85754 A19 1.95682 -0.00007 0.00000 -0.00200 -0.00217 1.95464 A20 1.91594 0.00033 0.00000 0.00192 0.00201 1.91795 A21 1.92266 -0.00029 0.00000 -0.00104 -0.00103 1.92163 A22 1.90206 -0.00008 0.00000 0.00061 0.00063 1.90270 A23 1.90312 0.00013 0.00000 0.00035 0.00044 1.90356 A24 1.86060 -0.00001 0.00000 0.00028 0.00025 1.86086 A25 1.94668 -0.00025 0.00000 -0.00610 -0.00617 1.94051 A26 1.87303 -0.00027 0.00000 -0.00149 -0.00149 1.87154 A27 1.96542 0.00027 0.00000 -0.00160 -0.00158 1.96384 A28 1.80677 0.00124 0.00000 0.01596 0.01601 1.82278 A29 1.98299 -0.00052 0.00000 -0.00184 -0.00188 1.98112 A30 1.87702 -0.00040 0.00000 -0.00330 -0.00333 1.87369 A31 1.95871 -0.00270 0.00000 -0.02188 -0.02239 1.93631 A32 1.92918 -0.00089 0.00000 -0.02307 -0.02412 1.90506 A33 1.90687 0.00199 0.00000 0.02204 0.02221 1.92908 A34 1.92003 -0.00088 0.00000 -0.02259 -0.02364 1.89639 A35 1.94329 0.00153 0.00000 0.01930 0.01946 1.96276 A36 1.79951 0.00131 0.00000 0.03046 0.03085 1.83035 A37 1.92588 -0.00003 0.00000 0.00003 0.00003 1.92591 A38 1.94391 -0.00022 0.00000 -0.00167 -0.00167 1.94225 A39 1.94079 0.00025 0.00000 0.00160 0.00160 1.94239 A40 1.88268 0.00007 0.00000 -0.00002 -0.00003 1.88266 A41 1.88639 0.00001 0.00000 0.00084 0.00084 1.88723 A42 1.88199 -0.00007 0.00000 -0.00076 -0.00076 1.88123 D1 -0.92748 -0.00123 0.00000 -0.01856 -0.01861 -0.94610 D2 1.18724 -0.00093 0.00000 -0.01739 -0.01743 1.16981 D3 -3.06329 -0.00099 0.00000 -0.01718 -0.01719 -3.08048 D4 1.14018 0.00021 0.00000 -0.00232 -0.00236 1.13782 D5 -3.02827 0.00051 0.00000 -0.00115 -0.00118 -3.02946 D6 -0.99562 0.00046 0.00000 -0.00094 -0.00094 -0.99656 D7 -3.08918 -0.00028 0.00000 -0.00512 -0.00516 -3.09434 D8 -0.97445 0.00002 0.00000 -0.00396 -0.00398 -0.97843 D9 1.05820 -0.00003 0.00000 -0.00374 -0.00374 1.05446 D10 0.91550 0.00209 0.00000 0.03837 0.03809 0.95359 D11 3.06599 -0.00163 0.00000 -0.02347 -0.02322 3.04277 D12 -1.24870 0.00056 0.00000 0.01276 0.01270 -1.23600 D13 -1.18083 0.00207 0.00000 0.03376 0.03350 -1.14733 D14 0.96967 -0.00166 0.00000 -0.02808 -0.02781 0.94186 D15 2.93815 0.00054 0.00000 0.00814 0.00811 2.94627 D16 3.08945 0.00144 0.00000 0.02555 0.02529 3.11473 D17 -1.04325 -0.00229 0.00000 -0.03629 -0.03603 -1.07927 D18 0.92524 -0.00009 0.00000 -0.00007 -0.00010 0.92514 D19 0.94139 -0.00019 0.00000 -0.00619 -0.00626 0.93514 D20 -1.16820 -0.00004 0.00000 -0.00249 -0.00250 -1.17070 D21 3.08035 0.00014 0.00000 -0.00136 -0.00137 3.07898 D22 -1.16845 -0.00019 0.00000 -0.00545 -0.00550 -1.17394 D23 3.00514 -0.00004 0.00000 -0.00175 -0.00173 3.00341 D24 0.97051 0.00014 0.00000 -0.00062 -0.00061 0.96991 D25 3.06773 -0.00027 0.00000 -0.00705 -0.00712 3.06062 D26 0.95814 -0.00012 0.00000 -0.00335 -0.00335 0.95478 D27 -1.07649 0.00006 0.00000 -0.00221 -0.00223 -1.07872 D28 -0.95505 0.00024 0.00000 0.00564 0.00572 -0.94934 D29 1.16165 0.00031 0.00000 0.00642 0.00646 1.16812 D30 -3.07780 0.00033 0.00000 0.00729 0.00736 -3.07045 D31 1.15543 0.00006 0.00000 0.00203 0.00204 1.15747 D32 -3.01105 0.00013 0.00000 0.00280 0.00279 -3.00826 D33 -0.96732 0.00015 0.00000 0.00367 0.00368 -0.96364 D34 -3.09484 -0.00013 0.00000 0.00082 0.00084 -3.09400 D35 -0.97813 -0.00005 0.00000 0.00160 0.00158 -0.97655 D36 1.06560 -0.00004 0.00000 0.00246 0.00248 1.06808 D37 0.93464 0.00118 0.00000 0.01937 0.01942 0.95406 D38 -1.03278 -0.00002 0.00000 0.00433 0.00437 -1.02842 D39 -3.09503 0.00049 0.00000 0.01026 0.01030 -3.08473 D40 -1.19003 0.00087 0.00000 0.01783 0.01787 -1.17216 D41 3.12573 -0.00033 0.00000 0.00279 0.00282 3.12855 D42 1.06349 0.00018 0.00000 0.00872 0.00875 1.07224 D43 3.06855 0.00085 0.00000 0.01697 0.01698 3.08553 D44 1.10112 -0.00035 0.00000 0.00193 0.00193 1.10305 D45 -0.96112 0.00016 0.00000 0.00786 0.00786 -0.95326 D46 -0.91003 -0.00209 0.00000 -0.03838 -0.03810 -0.94814 D47 -3.06566 0.00161 0.00000 0.02340 0.02316 -3.04249 D48 1.23375 -0.00034 0.00000 -0.01135 -0.01130 1.22245 D49 1.09862 -0.00183 0.00000 -0.03412 -0.03388 1.06475 D50 -1.05700 0.00188 0.00000 0.02766 0.02739 -1.02961 D51 -3.04078 -0.00008 0.00000 -0.00709 -0.00707 -3.04785 D52 3.12895 -0.00181 0.00000 -0.02927 -0.02901 3.09994 D53 0.97333 0.00190 0.00000 0.03251 0.03225 1.00558 D54 -1.01045 -0.00005 0.00000 -0.00224 -0.00220 -1.01266 D55 1.03821 0.00008 0.00000 0.00148 0.00151 1.03972 D56 3.12869 0.00000 0.00000 0.00038 0.00041 3.12910 D57 -1.05488 -0.00007 0.00000 -0.00063 -0.00060 -1.05549 D58 -3.01040 -0.00047 0.00000 -0.01004 -0.01006 -3.02046 D59 -0.91992 -0.00055 0.00000 -0.01114 -0.01116 -0.93108 D60 1.17969 -0.00063 0.00000 -0.01215 -0.01217 1.16752 D61 -1.02169 0.00051 0.00000 0.00636 0.00636 -1.01533 D62 1.06879 0.00043 0.00000 0.00526 0.00526 1.07405 D63 -3.11478 0.00036 0.00000 0.00425 0.00425 -3.11053 Item Value Threshold Converged? Maximum Force 0.060333 0.000450 NO RMS Force 0.005467 0.000300 NO Maximum Displacement 0.261967 0.001800 NO RMS Displacement 0.030295 0.001200 NO Predicted change in Energy=-9.483267D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010547 -0.012666 -0.003380 2 6 0 0.002204 -0.010690 1.531202 3 6 0 1.430393 0.002881 2.096676 4 6 0 2.263094 1.157795 1.517794 5 6 0 2.273340 1.146056 -0.021265 6 6 0 0.835038 1.147465 -0.589726 7 1 0 0.888273 1.036458 -1.676567 8 35 0 -0.097032 2.884429 -0.298090 9 1 0 2.693493 0.175824 -0.338043 10 6 0 3.164386 2.244117 -0.610473 11 1 0 4.198050 2.120797 -0.267840 12 1 0 3.166810 2.209325 -1.706764 13 1 0 2.821773 3.238749 -0.308283 14 1 0 1.861464 2.119053 1.865692 15 1 0 3.296072 1.098340 1.883633 16 1 0 1.922855 -0.950749 1.853935 17 1 0 1.403816 0.068533 3.191574 18 1 0 -0.545389 0.871643 1.885812 19 1 0 -0.544292 -0.889218 1.895340 20 1 0 0.457262 -0.953074 -0.362939 21 1 0 -1.009823 0.025987 -0.399340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534607 0.000000 3 C 2.535043 1.536122 0.000000 4 C 2.959377 2.545027 1.536985 0.000000 5 C 2.542280 2.984338 2.550114 1.539137 0.000000 6 C 1.539314 2.556027 2.980147 2.545798 1.546565 7 H 2.161161 3.488756 3.949625 3.479769 2.161121 8 Br 2.914032 3.426058 4.046141 3.442222 2.952497 9 H 2.710300 3.282058 2.748306 2.143278 1.103733 10 C 3.925345 4.435125 3.918996 2.553810 1.531949 11 H 4.707100 5.038345 4.211464 2.803555 2.171504 12 H 4.219094 5.042582 4.727547 3.510013 2.183973 13 H 4.309020 4.678945 4.265045 2.824367 2.182320 14 H 3.385786 2.846847 2.171949 1.098343 2.162630 15 H 3.948396 3.493384 2.173977 1.097460 2.162613 16 H 2.826047 2.162584 1.100387 2.162108 2.834749 17 H 3.486477 2.174310 1.097186 2.174026 3.498493 18 H 2.158730 1.097323 2.168624 2.846910 3.414305 19 H 2.163638 1.096843 2.176180 3.494885 3.969227 20 H 1.101455 2.164009 2.812568 3.354691 2.796645 21 H 1.095186 2.180031 3.490743 3.958330 3.489506 6 7 8 9 10 6 C 0.000000 7 H 1.093791 0.000000 8 Br 1.992700 2.507194 0.000000 9 H 2.112175 2.406482 3.889109 0.000000 10 C 2.574673 2.788492 3.338328 2.138643 0.000000 11 H 3.515799 3.756984 4.362543 2.459988 1.095932 12 H 2.795082 2.562861 3.618397 2.496508 1.096845 13 H 2.898240 3.234302 2.940250 3.065754 1.094530 14 H 2.833127 3.829714 3.017194 3.053663 2.800829 15 H 3.489500 4.298413 4.411711 2.479916 2.747856 16 H 3.399607 4.181362 4.839395 2.582212 4.221596 17 H 3.973138 4.990135 4.728590 3.759384 4.721052 18 H 2.847797 3.843578 3.003624 3.989994 4.677345 19 H 3.496596 4.303369 4.387663 4.074993 5.463624 20 H 2.146254 2.422731 3.877869 2.505147 4.196644 21 H 2.167365 2.501025 3.002354 3.706853 4.731670 11 12 13 14 15 11 H 0.000000 12 H 1.772512 0.000000 13 H 1.773582 1.770456 0.000000 14 H 3.164111 3.804539 2.627180 0.000000 15 H 2.547120 3.760578 3.100130 1.760761 0.000000 16 H 4.371824 4.920576 4.799493 3.070439 2.466855 17 H 4.897660 5.628930 4.930503 2.484358 2.520287 18 H 5.357128 5.336330 4.664228 2.710974 3.848146 19 H 6.019082 6.028963 5.764239 3.852043 4.324226 20 H 4.842647 4.375875 4.813032 4.046794 4.161037 21 H 5.614932 4.890867 5.001125 4.213737 4.990255 16 17 18 19 20 16 H 0.000000 17 H 1.760004 0.000000 18 H 3.068283 2.479798 0.000000 19 H 2.468262 2.528366 1.760887 0.000000 20 H 2.657536 3.817617 3.064601 2.471237 0.000000 21 H 3.825161 4.326907 2.480474 2.513936 1.764149 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] 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 -0.778981 -1.223848 1.143719 2 6 0 -1.574458 -1.603336 -0.112555 3 6 0 -2.419205 -0.423024 -0.615482 4 6 0 -1.568752 0.840022 -0.824686 5 6 0 -0.779086 1.219329 0.440816 6 6 0 0.082536 0.035071 0.937809 7 1 0 0.544298 0.313494 1.889458 8 35 0 1.612265 -0.356194 -0.277795 9 1 0 -1.513908 1.382823 1.247993 10 6 0 0.010786 2.520971 0.271405 11 1 0 -0.666752 3.350268 0.038434 12 1 0 0.555158 2.778508 1.188140 13 1 0 0.741293 2.439860 -0.539629 14 1 0 -0.864223 0.683236 -1.652584 15 1 0 -2.209727 1.682788 -1.113329 16 1 0 -3.208415 -0.205874 0.119940 17 1 0 -2.929992 -0.692900 -1.548263 18 1 0 -0.875989 -1.920361 -0.897255 19 1 0 -2.215739 -2.465684 0.106945 20 1 0 -1.479312 -1.016331 1.968144 21 1 0 -0.143009 -2.054136 1.468668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8242502 1.1221617 0.8553766 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 638.9699200372 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= 161 RedAO= T EigKep= 7.36D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510025/Gau-12867.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999408 0.008505 0.014444 -0.030060 Ang= 3.94 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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) = -2846.30494500 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0066 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 -0.002849101 0.005410405 0.001188542 2 6 -0.000191138 -0.000140345 0.000272164 3 6 -0.000001766 -0.000060154 0.000049547 4 6 0.000251562 0.000055542 0.000255632 5 6 -0.002589205 0.005019481 0.001222371 6 6 0.009052212 -0.016273063 -0.002051378 7 1 -0.002466167 0.004660459 -0.000039731 8 35 0.000316407 -0.000098253 0.000858764 9 1 -0.001737942 0.000005161 -0.000738037 10 6 0.000090335 0.000112611 -0.000009268 11 1 0.000121742 0.000096266 -0.000017975 12 1 0.000033074 -0.000005187 0.000007026 13 1 -0.000490165 -0.000021410 -0.000038254 14 1 -0.000288328 -0.000039037 -0.000370301 15 1 0.000090288 0.000005122 0.000193865 16 1 0.000068236 -0.000129542 0.000148146 17 1 -0.000018787 0.000041094 -0.000029209 18 1 0.000130467 0.000235602 -0.000337488 19 1 -0.000022926 -0.000061513 0.000193174 20 1 0.000862635 0.001543718 -0.000869802 21 1 -0.000361431 -0.000356956 0.000112213 ------------------------------------------------------------------- Cartesian Forces: Max 0.016273063 RMS 0.002703989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004299051 RMS 0.000939774 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= -7.31D-03 DEPred=-9.48D-03 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0526D-01 Trust test= 7.71D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00458 0.00473 0.00569 0.01799 Eigenvalues --- 0.01920 0.03245 0.03672 0.03987 0.04431 Eigenvalues --- 0.04668 0.04762 0.04826 0.04966 0.05464 Eigenvalues --- 0.05518 0.05562 0.05571 0.06261 0.06564 Eigenvalues --- 0.08077 0.08136 0.08178 0.08205 0.08310 Eigenvalues --- 0.08637 0.10165 0.12085 0.13184 0.15431 Eigenvalues --- 0.15995 0.16000 0.16000 0.17348 0.17806 Eigenvalues --- 0.20513 0.21785 0.27319 0.27499 0.28197 Eigenvalues --- 0.28773 0.28877 0.29251 0.29765 0.33297 Eigenvalues --- 0.33593 0.33629 0.33891 0.33949 0.34000 Eigenvalues --- 0.34003 0.34022 0.34048 0.34127 0.34225 Eigenvalues --- 0.34303 0.34470 RFO step: Lambda=-1.25071974D-03 EMin= 3.44314750D-03 Quartic linear search produced a step of -0.08307. Iteration 1 RMS(Cart)= 0.01511799 RMS(Int)= 0.00033265 Iteration 2 RMS(Cart)= 0.00035563 RMS(Int)= 0.00020237 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00020237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89999 0.00020 0.00010 0.00041 0.00051 2.90049 R2 2.90888 -0.00363 -0.00123 -0.00815 -0.00927 2.89961 R3 2.08145 -0.00068 -0.00008 -0.00171 -0.00179 2.07966 R4 2.06960 0.00028 -0.00001 0.00077 0.00076 2.07037 R5 2.90285 0.00038 0.00000 0.00001 -0.00010 2.90275 R6 2.07364 0.00002 -0.00003 0.00010 0.00007 2.07371 R7 2.07273 0.00012 0.00002 0.00030 0.00032 2.07305 R8 2.90448 0.00030 -0.00001 0.00007 -0.00005 2.90443 R9 2.07943 0.00011 0.00002 0.00027 0.00028 2.07971 R10 2.07338 -0.00003 -0.00001 -0.00005 -0.00006 2.07332 R11 2.90855 0.00017 0.00008 0.00046 0.00054 2.90909 R12 2.07557 -0.00005 -0.00004 -0.00006 -0.00009 2.07547 R13 2.07390 0.00015 0.00002 0.00036 0.00038 2.07428 R14 2.92258 -0.00430 -0.00126 -0.01015 -0.01130 2.91128 R15 2.08575 -0.00045 -0.00003 -0.00119 -0.00122 2.08453 R16 2.89496 0.00001 -0.00001 0.00005 0.00004 2.89501 R17 2.06697 -0.00055 -0.00011 -0.00125 -0.00137 2.06560 R18 3.76566 -0.00011 -0.02219 0.04021 0.01803 3.78368 R19 2.07101 0.00010 0.00001 0.00024 0.00025 2.07126 R20 2.07274 -0.00001 -0.00002 0.00002 0.00000 2.07274 R21 2.06836 0.00012 -0.00001 0.00035 0.00034 2.06870 A1 1.96368 -0.00021 0.00049 0.00107 0.00167 1.96535 A2 1.90682 0.00126 0.00023 0.00592 0.00609 1.91291 A3 1.93524 -0.00043 0.00032 0.00004 0.00032 1.93556 A4 1.87748 -0.00182 -0.00144 -0.01487 -0.01629 1.86119 A5 1.91210 0.00108 0.00039 0.00567 0.00597 1.91807 A6 1.86499 0.00009 -0.00008 0.00176 0.00170 1.86670 A7 1.94236 0.00034 0.00016 0.00116 0.00121 1.94357 A8 1.90382 -0.00027 0.00008 -0.00431 -0.00423 1.89958 A9 1.91098 -0.00002 -0.00005 0.00257 0.00258 1.91356 A10 1.91548 -0.00037 -0.00020 -0.00138 -0.00150 1.91398 A11 1.92634 0.00016 0.00004 0.00071 0.00072 1.92706 A12 1.86305 0.00014 -0.00003 0.00119 0.00114 1.86420 A13 1.95164 -0.00124 -0.00031 -0.00098 -0.00132 1.95032 A14 1.90416 0.00059 0.00026 0.00214 0.00238 1.90655 A15 1.92342 0.00017 -0.00010 -0.00144 -0.00151 1.92191 A16 1.90250 0.00053 0.00027 0.00208 0.00232 1.90482 A17 1.92198 0.00023 -0.00010 -0.00143 -0.00149 1.92049 A18 1.85754 -0.00023 -0.00000 -0.00024 -0.00024 1.85730 A19 1.95464 0.00033 0.00018 0.00157 0.00164 1.95629 A20 1.91795 -0.00046 -0.00017 -0.00210 -0.00219 1.91576 A21 1.92163 0.00026 0.00009 0.00111 0.00117 1.92280 A22 1.90270 -0.00021 -0.00005 -0.00454 -0.00459 1.89811 A23 1.90356 -0.00007 -0.00004 0.00266 0.00268 1.90624 A24 1.86086 0.00014 -0.00002 0.00125 0.00122 1.86208 A25 1.94051 -0.00015 0.00051 0.00045 0.00107 1.94158 A26 1.87154 0.00049 0.00012 0.00700 0.00708 1.87862 A27 1.96384 -0.00020 0.00013 0.00015 0.00024 1.96407 A28 1.82278 -0.00102 -0.00133 -0.01079 -0.01208 1.81070 A29 1.98112 0.00042 0.00016 -0.00320 -0.00313 1.97798 A30 1.87369 0.00044 0.00028 0.00655 0.00681 1.88049 A31 1.93631 0.00291 0.00186 0.01975 0.02114 1.95745 A32 1.90506 0.00079 0.00200 0.02818 0.02890 1.93396 A33 1.92908 -0.00177 -0.00184 -0.02452 -0.02633 1.90274 A34 1.89639 0.00099 0.00196 0.02789 0.02857 1.92496 A35 1.96276 -0.00241 -0.00162 -0.02836 -0.02994 1.93281 A36 1.83035 -0.00058 -0.00256 -0.02228 -0.02421 1.80614 A37 1.92591 0.00031 -0.00000 0.00250 0.00250 1.92841 A38 1.94225 0.00005 0.00014 -0.00029 -0.00016 1.94209 A39 1.94239 -0.00057 -0.00013 -0.00343 -0.00357 1.93882 A40 1.88266 -0.00009 0.00000 0.00032 0.00032 1.88298 A41 1.88723 0.00020 -0.00007 0.00185 0.00179 1.88901 A42 1.88123 0.00011 0.00006 -0.00086 -0.00080 1.88043 D1 -0.94610 0.00137 0.00155 0.01481 0.01624 -0.92985 D2 1.16981 0.00095 0.00145 0.01096 0.01234 1.18215 D3 -3.08048 0.00095 0.00143 0.01138 0.01275 -3.06773 D4 1.13782 -0.00020 0.00020 0.00081 0.00095 1.13878 D5 -3.02946 -0.00062 0.00010 -0.00304 -0.00295 -3.03241 D6 -0.99656 -0.00062 0.00008 -0.00262 -0.00254 -0.99910 D7 -3.09434 0.00043 0.00043 0.00661 0.00699 -3.08735 D8 -0.97843 0.00000 0.00033 0.00277 0.00308 -0.97535 D9 1.05446 0.00001 0.00031 0.00319 0.00349 1.05796 D10 0.95359 -0.00181 -0.00316 -0.02468 -0.02806 0.92553 D11 3.04277 0.00172 0.00193 0.04001 0.04228 3.08505 D12 -1.23600 0.00049 -0.00106 0.01571 0.01457 -1.22144 D13 -1.14733 -0.00203 -0.00278 -0.02279 -0.02583 -1.17316 D14 0.94186 0.00150 0.00231 0.04190 0.04451 0.98636 D15 2.94627 0.00027 -0.00067 0.01760 0.01679 2.96306 D16 3.11473 -0.00171 -0.00210 -0.01969 -0.02202 3.09271 D17 -1.07927 0.00182 0.00299 0.04499 0.04832 -1.03095 D18 0.92514 0.00059 0.00001 0.02069 0.02061 0.94574 D19 0.93514 0.00010 0.00052 0.00525 0.00570 0.94084 D20 -1.17070 -0.00017 0.00021 0.00184 0.00204 -1.16866 D21 3.07898 -0.00034 0.00011 0.00170 0.00180 3.08079 D22 -1.17394 0.00047 0.00046 0.01082 0.01123 -1.16272 D23 3.00341 0.00019 0.00014 0.00741 0.00756 3.01097 D24 0.96991 0.00002 0.00005 0.00727 0.00733 0.97723 D25 3.06062 0.00043 0.00059 0.00978 0.01030 3.07092 D26 0.95478 0.00015 0.00028 0.00637 0.00664 0.96142 D27 -1.07872 -0.00002 0.00018 0.00623 0.00641 -1.07231 D28 -0.94934 -0.00017 -0.00048 -0.00609 -0.00651 -0.95585 D29 1.16812 -0.00054 -0.00054 -0.01226 -0.01274 1.15537 D30 -3.07045 -0.00049 -0.00061 -0.01132 -0.01187 -3.08232 D31 1.15747 0.00014 -0.00017 -0.00264 -0.00281 1.15466 D32 -3.00826 -0.00023 -0.00023 -0.00881 -0.00905 -3.01731 D33 -0.96364 -0.00018 -0.00031 -0.00788 -0.00817 -0.97181 D34 -3.09400 0.00030 -0.00007 -0.00254 -0.00261 -3.09661 D35 -0.97655 -0.00007 -0.00013 -0.00871 -0.00884 -0.98539 D36 1.06808 -0.00001 -0.00021 -0.00777 -0.00797 1.06011 D37 0.95406 -0.00108 -0.00161 -0.01328 -0.01478 0.93929 D38 -1.02842 -0.00006 -0.00036 -0.00461 -0.00493 -1.03335 D39 -3.08473 -0.00080 -0.00086 -0.01714 -0.01795 -3.10268 D40 -1.17216 -0.00056 -0.00148 -0.00853 -0.00994 -1.18209 D41 3.12855 0.00045 -0.00023 0.00014 -0.00009 3.12846 D42 1.07224 -0.00029 -0.00073 -0.01239 -0.01311 1.05913 D43 3.08553 -0.00058 -0.00141 -0.00898 -0.01033 3.07520 D44 1.10305 0.00044 -0.00016 -0.00032 -0.00048 1.10257 D45 -0.95326 -0.00030 -0.00065 -0.01284 -0.01350 -0.96676 D46 -0.94814 0.00166 0.00317 0.02403 0.02740 -0.92074 D47 -3.04249 -0.00172 -0.00192 -0.04053 -0.04279 -3.08529 D48 1.22245 -0.00024 0.00094 -0.01430 -0.01328 1.20918 D49 1.06475 0.00160 0.00281 0.02650 0.02954 1.09429 D50 -1.02961 -0.00178 -0.00228 -0.03806 -0.04065 -1.07026 D51 -3.04785 -0.00030 0.00059 -0.01184 -0.01114 -3.05898 D52 3.09994 0.00172 0.00241 0.02611 0.02877 3.12871 D53 1.00558 -0.00166 -0.00268 -0.03845 -0.04143 0.96416 D54 -1.01266 -0.00019 0.00018 -0.01222 -0.01191 -1.02457 D55 1.03972 0.00018 -0.00013 -0.00970 -0.00985 1.02987 D56 3.12910 0.00030 -0.00003 -0.00783 -0.00789 3.12121 D57 -1.05549 0.00009 0.00005 -0.01145 -0.01142 -1.06691 D58 -3.02046 0.00015 0.00084 -0.01169 -0.01083 -3.03129 D59 -0.93108 0.00027 0.00093 -0.00982 -0.00887 -0.93995 D60 1.16752 0.00006 0.00101 -0.01344 -0.01240 1.15512 D61 -1.01533 -0.00059 -0.00053 -0.02250 -0.02304 -1.03837 D62 1.07405 -0.00047 -0.00044 -0.02063 -0.02108 1.05297 D63 -3.11053 -0.00068 -0.00035 -0.02425 -0.02461 -3.13514 Item Value Threshold Converged? Maximum Force 0.004299 0.000450 NO RMS Force 0.000940 0.000300 NO Maximum Displacement 0.063939 0.001800 NO RMS Displacement 0.015203 0.001200 NO Predicted change in Energy=-6.671487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007034 -0.015130 -0.003731 2 6 0 0.001090 -0.005666 1.531104 3 6 0 1.429484 0.000795 2.096045 4 6 0 2.265900 1.152550 1.516293 5 6 0 2.283360 1.137510 -0.022956 6 6 0 0.853957 1.118375 -0.597274 7 1 0 0.884456 1.050188 -1.687786 8 35 0 -0.067493 2.864509 -0.264255 9 1 0 2.707365 0.170753 -0.342959 10 6 0 3.158660 2.248795 -0.611032 11 1 0 4.191418 2.151586 -0.257027 12 1 0 3.172787 2.206325 -1.706964 13 1 0 2.788518 3.237144 -0.320262 14 1 0 1.858730 2.114558 1.855416 15 1 0 3.296536 1.097182 1.889904 16 1 0 1.918238 -0.955879 1.857139 17 1 0 1.402045 0.070103 3.190664 18 1 0 -0.537173 0.885528 1.877866 19 1 0 -0.553524 -0.876017 1.903028 20 1 0 0.444505 -0.957950 -0.365432 21 1 0 -1.013562 0.035796 -0.398835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534875 0.000000 3 C 2.536272 1.536070 0.000000 4 C 2.962503 2.543825 1.536959 0.000000 5 C 2.551589 2.988429 2.551742 1.539422 0.000000 6 C 1.534407 2.553594 2.972235 2.542029 1.540584 7 H 2.177340 3.500916 3.964297 3.490700 2.176285 8 Br 2.892360 3.386136 4.001601 3.397922 2.926989 9 H 2.727895 3.296537 2.758732 2.148403 1.103087 10 C 3.927710 4.431882 3.920690 2.554267 1.531971 11 H 4.718886 5.040833 4.217953 2.801849 2.173436 12 H 4.225855 5.043575 4.729307 3.510310 2.183879 13 H 4.291169 4.659735 4.261393 2.826941 2.179918 14 H 3.379463 2.837490 2.170287 1.098294 2.159448 15 H 3.955239 3.493562 2.174957 1.097662 2.164991 16 H 2.828524 2.164408 1.100537 2.163913 2.837314 17 H 3.486758 2.173145 1.097154 2.172891 3.499061 18 H 2.155865 1.097359 2.167509 2.838882 3.410576 19 H 2.165891 1.097012 2.176782 3.494825 3.976383 20 H 1.100508 2.168020 2.819264 3.363418 2.808848 21 H 1.095590 2.180802 3.492009 3.958500 3.496392 6 7 8 9 10 6 C 0.000000 7 H 1.093067 0.000000 8 Br 2.002238 2.494877 0.000000 9 H 2.097089 2.430012 3.868120 0.000000 10 C 2.567039 2.787124 3.302638 2.143312 0.000000 11 H 3.510262 3.767777 4.318175 2.476590 1.096065 12 H 2.791419 2.563880 3.607496 2.494130 1.096846 13 H 2.882438 3.205987 2.880763 3.067549 1.094709 14 H 2.831543 3.825751 2.960703 3.054736 2.791272 15 H 3.486071 4.315113 4.368128 2.488186 2.756792 16 H 3.385169 4.202321 4.799876 2.594697 4.230892 17 H 3.968343 5.002773 4.680247 3.768352 4.720729 18 H 2.848821 3.842137 2.953921 3.996247 4.659645 19 H 3.494297 4.321110 4.350273 4.095556 5.464911 20 H 2.128973 2.444339 3.857923 2.528835 4.208344 21 H 2.167714 2.508557 2.985762 3.723793 4.727560 11 12 13 14 15 11 H 0.000000 12 H 1.772830 0.000000 13 H 1.774983 1.770083 0.000000 14 H 3.147256 3.798121 2.618832 0.000000 15 H 2.553800 3.766029 3.118069 1.761684 0.000000 16 H 4.392424 4.927095 4.804156 3.071014 2.473022 17 H 4.898953 5.629008 4.927378 2.484199 2.517133 18 H 5.340435 5.325347 4.628400 2.692837 3.839566 19 H 6.028822 6.034755 5.747205 3.842496 4.326274 20 H 4.870351 4.388150 4.805752 4.046295 4.176624 21 H 5.620364 4.893661 4.970978 4.201542 4.994178 16 17 18 19 20 16 H 0.000000 17 H 1.759938 0.000000 18 H 3.069243 2.479702 0.000000 19 H 2.473478 2.525352 1.761800 0.000000 20 H 2.666780 3.823558 3.065043 2.479655 0.000000 21 H 3.829920 4.326758 2.476360 2.518255 1.764825 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] 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 -0.788410 -1.216297 1.149547 2 6 0 -1.580562 -1.579639 -0.113908 3 6 0 -2.406508 -0.386936 -0.618671 4 6 0 -1.535425 0.862494 -0.824540 5 6 0 -0.749557 1.235906 0.445419 6 6 0 0.071958 0.040751 0.965145 7 1 0 0.577862 0.305206 1.897304 8 35 0 1.580923 -0.378569 -0.282313 9 1 0 -1.481847 1.420093 1.249550 10 6 0 0.080293 2.511438 0.268493 11 1 0 -0.566461 3.356666 0.006467 12 1 0 0.614865 2.769549 1.190817 13 1 0 0.824182 2.390368 -0.525459 14 1 0 -0.823074 0.688018 -1.642075 15 1 0 -2.159582 1.713435 -1.126518 16 1 0 -3.197722 -0.158846 0.111493 17 1 0 -2.914847 -0.649193 -1.554918 18 1 0 -0.877257 -1.898173 -0.893711 19 1 0 -2.233303 -2.436494 0.093855 20 1 0 -1.485641 -1.002806 1.973810 21 1 0 -0.160196 -2.054190 1.471419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8190448 1.1446198 0.8704869 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 641.5243245286 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= 161 RedAO= T EigKep= 7.34D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510025/Gau-12867.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999960 0.000136 -0.000471 0.008898 Ang= 1.02 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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) = -2846.30569891 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0066 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 -0.000440166 0.002307645 -0.000585227 2 6 0.000009250 -0.000037621 0.000147303 3 6 0.000048573 -0.000056489 0.000125444 4 6 0.000104008 -0.000108395 0.000155617 5 6 -0.001749797 0.001883194 -0.000431376 6 6 0.002969361 -0.005666854 0.001175478 7 1 -0.000821552 0.001382150 0.000561986 8 35 -0.001520468 0.002032922 -0.000232104 9 1 0.000278622 -0.000358232 0.000026128 10 6 0.000509876 -0.000024743 -0.000097084 11 1 -0.000041640 -0.000054787 -0.000029627 12 1 0.000080294 -0.000052044 -0.000005108 13 1 -0.000080156 -0.000327650 -0.000035470 14 1 0.000033436 -0.000202967 -0.000168168 15 1 -0.000034091 -0.000052540 -0.000190053 16 1 -0.000015379 -0.000006569 0.000048586 17 1 0.000006295 0.000008720 0.000005737 18 1 0.000120843 -0.000128891 -0.000177506 19 1 0.000055604 -0.000008387 -0.000184763 20 1 0.000164842 -0.000463590 -0.000050319 21 1 0.000322245 -0.000064874 -0.000059474 ------------------------------------------------------------------- Cartesian Forces: Max 0.005666854 RMS 0.001020697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002434217 RMS 0.000351145 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= -7.54D-04 DEPred=-6.67D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 8.4853D-01 4.9940D-01 Trust test= 1.13D+00 RLast= 1.66D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00344 0.00452 0.00471 0.00566 0.01798 Eigenvalues --- 0.01911 0.03096 0.03653 0.03662 0.03994 Eigenvalues --- 0.04534 0.04773 0.04810 0.04957 0.05486 Eigenvalues --- 0.05534 0.05549 0.05622 0.06549 0.06782 Eigenvalues --- 0.08086 0.08156 0.08191 0.08326 0.08562 Eigenvalues --- 0.08689 0.10272 0.12097 0.13297 0.15539 Eigenvalues --- 0.15969 0.16000 0.16004 0.17433 0.17742 Eigenvalues --- 0.20128 0.21871 0.27326 0.27568 0.28052 Eigenvalues --- 0.28763 0.28900 0.29082 0.29251 0.33336 Eigenvalues --- 0.33628 0.33693 0.33898 0.33954 0.34003 Eigenvalues --- 0.34007 0.34028 0.34048 0.34128 0.34250 Eigenvalues --- 0.34333 0.34476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.88621078D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29970 -0.29970 Iteration 1 RMS(Cart)= 0.00547867 RMS(Int)= 0.00009831 Iteration 2 RMS(Cart)= 0.00004833 RMS(Int)= 0.00008873 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90049 -0.00015 0.00015 -0.00030 -0.00015 2.90034 R2 2.89961 -0.00163 -0.00278 -0.00546 -0.00819 2.89142 R3 2.07966 0.00048 -0.00054 0.00205 0.00151 2.08117 R4 2.07037 -0.00028 0.00023 -0.00113 -0.00090 2.06947 R5 2.90275 0.00004 -0.00003 0.00094 0.00085 2.90361 R6 2.07371 -0.00022 0.00002 -0.00079 -0.00077 2.07294 R7 2.07305 -0.00008 0.00010 -0.00036 -0.00026 2.07279 R8 2.90443 0.00005 -0.00001 0.00077 0.00071 2.90514 R9 2.07971 -0.00001 0.00009 -0.00010 -0.00001 2.07970 R10 2.07332 0.00001 -0.00002 0.00004 0.00002 2.07334 R11 2.90909 -0.00010 0.00016 -0.00094 -0.00078 2.90831 R12 2.07547 -0.00024 -0.00003 -0.00085 -0.00087 2.07460 R13 2.07428 -0.00009 0.00011 -0.00040 -0.00029 2.07399 R14 2.91128 -0.00105 -0.00339 -0.00304 -0.00637 2.90492 R15 2.08453 0.00041 -0.00037 0.00172 0.00136 2.08589 R16 2.89501 -0.00000 0.00001 -0.00002 -0.00000 2.89500 R17 2.06560 -0.00067 -0.00041 -0.00211 -0.00252 2.06308 R18 3.78368 0.00243 0.00540 0.01584 0.02124 3.80492 R19 2.07126 -0.00004 0.00008 -0.00020 -0.00013 2.07114 R20 2.07274 0.00001 0.00000 0.00004 0.00004 2.07278 R21 2.06870 -0.00028 0.00010 -0.00104 -0.00094 2.06776 A1 1.96535 0.00002 0.00050 -0.00064 -0.00010 1.96525 A2 1.91291 -0.00015 0.00183 -0.00313 -0.00132 1.91159 A3 1.93556 0.00015 0.00010 0.00243 0.00250 1.93806 A4 1.86119 0.00005 -0.00488 0.00298 -0.00189 1.85930 A5 1.91807 -0.00006 0.00179 -0.00074 0.00101 1.91908 A6 1.86670 -0.00002 0.00051 -0.00096 -0.00044 1.86626 A7 1.94357 -0.00002 0.00036 0.00145 0.00176 1.94533 A8 1.89958 -0.00006 -0.00127 -0.00080 -0.00207 1.89752 A9 1.91356 -0.00007 0.00077 -0.00206 -0.00126 1.91230 A10 1.91398 0.00001 -0.00045 0.00029 -0.00013 1.91385 A11 1.92706 0.00009 0.00021 0.00031 0.00052 1.92758 A12 1.86420 0.00005 0.00034 0.00076 0.00110 1.86529 A13 1.95032 -0.00036 -0.00040 0.00102 0.00061 1.95092 A14 1.90655 0.00010 0.00071 -0.00069 0.00002 1.90656 A15 1.92191 0.00012 -0.00045 0.00024 -0.00019 1.92172 A16 1.90482 0.00011 0.00070 -0.00037 0.00032 1.90514 A17 1.92049 0.00011 -0.00045 0.00006 -0.00037 1.92012 A18 1.85730 -0.00007 -0.00007 -0.00034 -0.00042 1.85688 A19 1.95629 0.00007 0.00049 -0.00041 0.00004 1.95633 A20 1.91576 -0.00003 -0.00066 0.00108 0.00046 1.91621 A21 1.92280 0.00007 0.00035 0.00019 0.00053 1.92333 A22 1.89811 -0.00006 -0.00137 0.00005 -0.00132 1.89679 A23 1.90624 -0.00012 0.00080 -0.00197 -0.00114 1.90510 A24 1.86208 0.00007 0.00037 0.00113 0.00149 1.86356 A25 1.94158 -0.00015 0.00032 0.00039 0.00074 1.94232 A26 1.87862 -0.00006 0.00212 -0.00684 -0.00473 1.87389 A27 1.96407 0.00005 0.00007 0.00394 0.00396 1.96804 A28 1.81070 -0.00005 -0.00362 0.00030 -0.00330 1.80740 A29 1.97798 0.00037 -0.00094 0.00666 0.00565 1.98363 A30 1.88049 -0.00020 0.00204 -0.00591 -0.00385 1.87664 A31 1.95745 0.00066 0.00634 0.00271 0.00885 1.96631 A32 1.93396 -0.00003 0.00866 -0.00092 0.00716 1.94112 A33 1.90274 -0.00054 -0.00789 0.00078 -0.00710 1.89564 A34 1.92496 0.00002 0.00856 0.00075 0.00874 1.93370 A35 1.93281 0.00040 -0.00897 0.00926 0.00033 1.93314 A36 1.80614 -0.00063 -0.00726 -0.01369 -0.02071 1.78543 A37 1.92841 -0.00002 0.00075 -0.00056 0.00019 1.92860 A38 1.94209 0.00005 -0.00005 0.00034 0.00029 1.94238 A39 1.93882 -0.00024 -0.00107 -0.00117 -0.00224 1.93658 A40 1.88298 -0.00003 0.00010 -0.00037 -0.00027 1.88271 A41 1.88901 0.00015 0.00054 0.00096 0.00149 1.89051 A42 1.88043 0.00010 -0.00024 0.00088 0.00063 1.88106 D1 -0.92985 0.00009 0.00487 0.00340 0.00823 -0.92162 D2 1.18215 0.00004 0.00370 0.00415 0.00781 1.18996 D3 -3.06773 0.00003 0.00382 0.00346 0.00726 -3.06047 D4 1.13878 0.00006 0.00029 0.00465 0.00492 1.14370 D5 -3.03241 0.00002 -0.00088 0.00540 0.00451 -3.02790 D6 -0.99910 0.00000 -0.00076 0.00471 0.00395 -0.99515 D7 -3.08735 0.00003 0.00209 0.00300 0.00507 -3.08228 D8 -0.97535 -0.00001 0.00092 0.00375 0.00466 -0.97069 D9 1.05796 -0.00003 0.00105 0.00306 0.00410 1.06206 D10 0.92553 -0.00008 -0.00841 -0.00037 -0.00887 0.91666 D11 3.08505 0.00041 0.01267 0.00190 0.01471 3.09977 D12 -1.22144 -0.00066 0.00437 -0.01455 -0.01020 -1.23163 D13 -1.17316 0.00006 -0.00774 0.00191 -0.00595 -1.17911 D14 0.98636 0.00055 0.01334 0.00418 0.01763 1.00400 D15 2.96306 -0.00052 0.00503 -0.01227 -0.00727 2.95578 D16 3.09271 0.00009 -0.00660 0.00178 -0.00491 3.08779 D17 -1.03095 0.00058 0.01448 0.00405 0.01867 -1.01229 D18 0.94574 -0.00049 0.00618 -0.01239 -0.00624 0.93950 D19 0.94084 -0.00003 0.00171 -0.00419 -0.00251 0.93832 D20 -1.16866 -0.00001 0.00061 -0.00392 -0.00331 -1.17197 D21 3.08079 -0.00005 0.00054 -0.00324 -0.00271 3.07808 D22 -1.16272 0.00005 0.00336 -0.00432 -0.00098 -1.16369 D23 3.01097 0.00008 0.00227 -0.00404 -0.00177 3.00919 D24 0.97723 0.00003 0.00220 -0.00337 -0.00117 0.97606 D25 3.07092 -0.00007 0.00309 -0.00561 -0.00255 3.06837 D26 0.96142 -0.00005 0.00199 -0.00533 -0.00335 0.95807 D27 -1.07231 -0.00009 0.00192 -0.00466 -0.00275 -1.07506 D28 -0.95585 0.00002 -0.00195 0.00422 0.00229 -0.95356 D29 1.15537 -0.00004 -0.00382 0.00476 0.00096 1.15633 D30 -3.08232 0.00007 -0.00356 0.00689 0.00336 -3.07896 D31 1.15466 -0.00002 -0.00084 0.00376 0.00291 1.15757 D32 -3.01731 -0.00007 -0.00271 0.00430 0.00158 -3.01573 D33 -0.97181 0.00003 -0.00245 0.00642 0.00398 -0.96783 D34 -3.09661 0.00003 -0.00078 0.00317 0.00238 -3.09422 D35 -0.98539 -0.00003 -0.00265 0.00370 0.00105 -0.98434 D36 1.06011 0.00008 -0.00239 0.00583 0.00345 1.06356 D37 0.93929 -0.00025 -0.00443 -0.00216 -0.00653 0.93275 D38 -1.03335 -0.00009 -0.00148 0.00109 -0.00036 -1.03371 D39 -3.10268 0.00017 -0.00538 0.01048 0.00512 -3.09756 D40 -1.18209 -0.00022 -0.00298 -0.00329 -0.00623 -1.18832 D41 3.12846 -0.00005 -0.00003 -0.00003 -0.00006 3.12841 D42 1.05913 0.00021 -0.00393 0.00935 0.00543 1.06456 D43 3.07520 -0.00020 -0.00310 -0.00358 -0.00664 3.06856 D44 1.10257 -0.00003 -0.00014 -0.00032 -0.00047 1.10210 D45 -0.96676 0.00023 -0.00405 0.00906 0.00501 -0.96175 D46 -0.92074 0.00019 0.00821 -0.00123 0.00707 -0.91366 D47 -3.08529 -0.00026 -0.01282 -0.00255 -0.01552 -3.10081 D48 1.20918 0.00025 -0.00398 0.00832 0.00438 1.21355 D49 1.09429 0.00003 0.00885 -0.00887 0.00009 1.09438 D50 -1.07026 -0.00043 -0.01218 -0.01018 -0.02250 -1.09276 D51 -3.05898 0.00009 -0.00334 0.00068 -0.00260 -3.06158 D52 3.12871 -0.00006 0.00862 -0.01248 -0.00376 3.12495 D53 0.96416 -0.00052 -0.01242 -0.01380 -0.02635 0.93781 D54 -1.02457 0.00000 -0.00357 -0.00293 -0.00645 -1.03102 D55 1.02987 -0.00013 -0.00295 -0.01075 -0.01373 1.01614 D56 3.12121 -0.00014 -0.00236 -0.01137 -0.01376 3.10745 D57 -1.06691 -0.00014 -0.00342 -0.01082 -0.01427 -1.08117 D58 -3.03129 0.00003 -0.00325 -0.00117 -0.00439 -3.03568 D59 -0.93995 0.00002 -0.00266 -0.00179 -0.00442 -0.94437 D60 1.15512 0.00001 -0.00372 -0.00124 -0.00493 1.15019 D61 -1.03837 0.00005 -0.00690 -0.00082 -0.00773 -1.04610 D62 1.05297 0.00004 -0.00632 -0.00144 -0.00776 1.04521 D63 -3.13514 0.00003 -0.00738 -0.00089 -0.00827 3.13977 Item Value Threshold Converged? Maximum Force 0.002434 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.025257 0.001800 NO RMS Displacement 0.005490 0.001200 NO Predicted change in Energy=-9.510620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006041 -0.013575 -0.004116 2 6 0 0.001927 -0.007998 1.530662 3 6 0 1.430407 0.000463 2.096588 4 6 0 2.266387 1.153569 1.517905 5 6 0 2.282671 1.141075 -0.020969 6 6 0 0.856505 1.113337 -0.593952 7 1 0 0.877820 1.063021 -1.684320 8 35 0 -0.079546 2.865146 -0.263696 9 1 0 2.707787 0.173040 -0.338096 10 6 0 3.161670 2.247124 -0.613379 11 1 0 4.192019 2.153692 -0.251629 12 1 0 3.183453 2.194729 -1.708776 13 1 0 2.787357 3.236530 -0.333627 14 1 0 1.859036 2.114840 1.857402 15 1 0 3.297591 1.097610 1.889405 16 1 0 1.920440 -0.955754 1.858499 17 1 0 1.402030 0.069723 3.191195 18 1 0 -0.537853 0.881537 1.878041 19 1 0 -0.551178 -0.880360 1.899700 20 1 0 0.441217 -0.957700 -0.367618 21 1 0 -1.013449 0.041005 -0.400270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534794 0.000000 3 C 2.538104 1.536522 0.000000 4 C 2.964445 2.545030 1.537332 0.000000 5 C 2.552753 2.988265 2.551744 1.539011 0.000000 6 C 1.530074 2.549840 2.967635 2.539552 1.537215 7 H 2.177646 3.500054 3.966061 3.491498 2.178631 8 Br 2.891668 3.388409 4.007157 3.406904 2.934520 9 H 2.728698 3.293434 2.754844 2.144996 1.103805 10 C 3.929370 4.434688 3.922840 2.557296 1.531969 11 H 4.720246 5.040470 4.216281 2.799921 2.173524 12 H 4.228288 5.046590 4.729563 3.512335 2.184098 13 H 4.290394 4.664885 4.268417 2.835190 2.177933 14 H 3.380679 2.839376 2.170604 1.097832 2.157768 15 H 3.956571 3.494634 2.175553 1.097509 2.163673 16 H 2.832306 2.164812 1.100532 2.164470 2.839068 17 H 3.487942 2.173408 1.097163 2.172955 3.498760 18 H 2.153964 1.096953 2.167510 2.840327 3.410125 19 H 2.164792 1.096872 2.177451 3.495898 3.975660 20 H 1.101309 2.167573 2.822921 3.368070 2.813535 21 H 1.095116 2.182175 3.494048 3.959106 3.495488 6 7 8 9 10 6 C 0.000000 7 H 1.091736 0.000000 8 Br 2.013478 2.486439 0.000000 9 H 2.092096 2.439911 3.875848 0.000000 10 C 2.568975 2.786572 3.318088 2.140938 0.000000 11 H 3.510724 3.771748 4.330425 2.476571 1.095999 12 H 2.797665 2.568522 3.631099 2.488423 1.096866 13 H 2.881650 3.192937 2.891703 3.064526 1.094210 14 H 2.831469 3.822683 2.969868 3.051422 2.796268 15 H 3.482271 4.316016 4.377794 2.482833 2.757496 16 H 3.380476 4.208809 4.806552 2.592126 4.231933 17 H 3.964098 5.003207 4.684627 3.764514 4.723578 18 H 2.847581 3.837640 2.954960 3.993420 4.664597 19 H 3.489227 4.320181 4.351038 4.091238 5.466439 20 H 2.124356 2.451048 3.859553 2.533137 4.210957 21 H 2.164287 2.504037 2.977684 3.724097 4.726943 11 12 13 14 15 11 H 0.000000 12 H 1.772616 0.000000 13 H 1.775482 1.770107 0.000000 14 H 3.145208 3.805009 2.630699 0.000000 15 H 2.549380 3.763457 3.126849 1.762163 0.000000 16 H 4.391056 4.924043 4.809595 3.071208 2.472611 17 H 4.896938 5.630172 4.936817 2.484020 2.518801 18 H 5.340933 5.332715 4.636214 2.695651 3.841542 19 H 6.027571 6.035291 5.751725 3.844755 4.327296 20 H 4.874703 4.388208 4.805943 4.049867 4.180589 21 H 5.619826 4.895376 4.966080 4.201077 4.994406 16 17 18 19 20 16 H 0.000000 17 H 1.759668 0.000000 18 H 3.069076 2.479226 0.000000 19 H 2.473111 2.526982 1.762080 0.000000 20 H 2.672771 3.826736 3.063389 2.476199 0.000000 21 H 3.834485 4.328277 2.474548 2.520411 1.764803 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] 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 -0.775620 -1.219281 1.150753 2 6 0 -1.567240 -1.592074 -0.110181 3 6 0 -2.404494 -0.408318 -0.618733 4 6 0 -1.545823 0.849614 -0.827731 5 6 0 -0.762034 1.232544 0.440179 6 6 0 0.063291 0.046827 0.965482 7 1 0 0.583250 0.314697 1.887315 8 35 0 1.588267 -0.369494 -0.281603 9 1 0 -1.499317 1.410109 1.242219 10 6 0 0.051319 2.519322 0.268161 11 1 0 -0.604383 3.354429 -0.003622 12 1 0 0.572126 2.788214 1.195292 13 1 0 0.804776 2.404083 -0.516898 14 1 0 -0.832160 0.681001 -1.644730 15 1 0 -2.178333 1.694427 -1.128975 16 1 0 -3.198809 -0.186394 0.109954 17 1 0 -2.909488 -0.678027 -1.554685 18 1 0 -0.861440 -1.906350 -0.888888 19 1 0 -2.211658 -2.453937 0.102065 20 1 0 -1.474438 -1.014041 1.976836 21 1 0 -0.135860 -2.047748 1.472663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8151761 1.1411252 0.8675041 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 640.7947543921 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= 161 RedAO= T EigKep= 7.35D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510025/Gau-12867.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 0.000984 0.000242 -0.004377 Ang= 0.51 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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) = -2846.30580123 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0066 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 0.000421069 0.000239470 -0.000341548 2 6 -0.000097935 0.000030514 0.000149507 3 6 -0.000017678 -0.000050610 -0.000111402 4 6 -0.000050666 0.000123575 0.000088206 5 6 -0.000561396 -0.000217678 -0.000648810 6 6 0.000817419 -0.000747461 0.000395624 7 1 0.000017804 0.000030289 -0.000020856 8 35 -0.000335917 0.001042369 0.000167024 9 1 0.000194646 -0.000277569 -0.000021574 10 6 -0.000197341 0.000051095 0.000039407 11 1 -0.000104621 -0.000057422 0.000043698 12 1 -0.000035116 -0.000062009 0.000050509 13 1 -0.000028385 0.000148703 0.000002447 14 1 -0.000047710 0.000045508 0.000111120 15 1 -0.000041114 -0.000016727 -0.000026786 16 1 0.000017835 0.000024972 -0.000010093 17 1 -0.000038950 0.000021712 -0.000032743 18 1 0.000004141 0.000018614 0.000059506 19 1 0.000047348 0.000002222 -0.000005959 20 1 -0.000086368 -0.000322761 0.000088320 21 1 0.000122936 -0.000026807 0.000024403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042369 RMS 0.000257942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001090717 RMS 0.000150800 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= -1.02D-04 DEPred=-9.51D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 8.4853D-01 2.2531D-01 Trust test= 1.08D+00 RLast= 7.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00340 0.00450 0.00469 0.00562 0.01782 Eigenvalues --- 0.01850 0.03254 0.03363 0.03661 0.04019 Eigenvalues --- 0.04528 0.04772 0.04828 0.04987 0.05497 Eigenvalues --- 0.05536 0.05553 0.05623 0.06585 0.06821 Eigenvalues --- 0.08111 0.08163 0.08203 0.08378 0.08612 Eigenvalues --- 0.08781 0.10486 0.12114 0.13357 0.15509 Eigenvalues --- 0.15962 0.16003 0.16053 0.17535 0.17803 Eigenvalues --- 0.18528 0.21668 0.27336 0.27635 0.28138 Eigenvalues --- 0.28721 0.28877 0.29185 0.29439 0.33341 Eigenvalues --- 0.33627 0.33676 0.33916 0.33953 0.34002 Eigenvalues --- 0.34015 0.34027 0.34050 0.34130 0.34247 Eigenvalues --- 0.34347 0.34585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.27466192D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04605 0.04186 -0.08791 Iteration 1 RMS(Cart)= 0.00242684 RMS(Int)= 0.00003364 Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00003331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90034 0.00010 0.00004 0.00016 0.00020 2.90054 R2 2.89142 -0.00015 -0.00119 -0.00057 -0.00174 2.88968 R3 2.08117 0.00021 -0.00009 0.00084 0.00075 2.08192 R4 2.06947 -0.00012 0.00003 -0.00047 -0.00044 2.06903 R5 2.90361 -0.00017 0.00003 -0.00038 -0.00037 2.90324 R6 2.07294 0.00003 -0.00003 0.00004 0.00001 2.07295 R7 2.07279 -0.00003 0.00002 -0.00012 -0.00010 2.07268 R8 2.90514 -0.00008 0.00003 -0.00016 -0.00015 2.90498 R9 2.07970 -0.00001 0.00002 -0.00005 -0.00003 2.07968 R10 2.07334 -0.00003 -0.00000 -0.00008 -0.00009 2.07325 R11 2.90831 0.00012 0.00001 0.00048 0.00049 2.90880 R12 2.07460 0.00009 -0.00005 0.00021 0.00016 2.07476 R13 2.07399 -0.00005 0.00002 -0.00018 -0.00016 2.07383 R14 2.90492 -0.00087 -0.00129 -0.00284 -0.00411 2.90081 R15 2.08589 0.00033 -0.00004 0.00113 0.00108 2.08697 R16 2.89500 -0.00021 0.00000 -0.00069 -0.00069 2.89432 R17 2.06308 0.00002 -0.00024 -0.00004 -0.00028 2.06281 R18 3.80492 0.00109 0.00256 0.00550 0.00807 3.81299 R19 2.07114 -0.00008 0.00002 -0.00025 -0.00023 2.07090 R20 2.07278 -0.00005 0.00000 -0.00013 -0.00013 2.07265 R21 2.06776 0.00014 -0.00001 0.00032 0.00030 2.06806 A1 1.96525 0.00003 0.00014 -0.00024 -0.00008 1.96517 A2 1.91159 -0.00010 0.00047 -0.00141 -0.00094 1.91065 A3 1.93806 -0.00004 0.00014 -0.00021 -0.00008 1.93799 A4 1.85930 0.00017 -0.00152 0.00345 0.00194 1.86124 A5 1.91908 -0.00002 0.00057 -0.00073 -0.00018 1.91891 A6 1.86626 -0.00003 0.00013 -0.00075 -0.00062 1.86564 A7 1.94533 -0.00010 0.00019 -0.00101 -0.00084 1.94449 A8 1.89752 0.00009 -0.00047 0.00093 0.00047 1.89798 A9 1.91230 0.00001 0.00017 -0.00011 0.00007 1.91237 A10 1.91385 -0.00004 -0.00014 0.00018 0.00005 1.91391 A11 1.92758 0.00005 0.00009 -0.00020 -0.00012 1.92746 A12 1.86529 -0.00001 0.00015 0.00029 0.00044 1.86574 A13 1.95092 -0.00009 -0.00009 -0.00010 -0.00019 1.95073 A14 1.90656 0.00005 0.00021 0.00019 0.00039 1.90696 A15 1.92172 -0.00000 -0.00014 -0.00026 -0.00039 1.92132 A16 1.90514 0.00002 0.00022 -0.00019 0.00002 1.90516 A17 1.92012 0.00002 -0.00015 0.00009 -0.00005 1.92006 A18 1.85688 -0.00000 -0.00004 0.00029 0.00025 1.85714 A19 1.95633 -0.00006 0.00015 -0.00027 -0.00014 1.95619 A20 1.91621 -0.00003 -0.00017 -0.00014 -0.00030 1.91591 A21 1.92333 0.00002 0.00013 -0.00026 -0.00014 1.92319 A22 1.89679 0.00009 -0.00046 0.00112 0.00066 1.89745 A23 1.90510 -0.00000 0.00018 -0.00050 -0.00031 1.90479 A24 1.86356 -0.00001 0.00018 0.00008 0.00025 1.86381 A25 1.94232 0.00008 0.00013 -0.00115 -0.00101 1.94131 A26 1.87389 -0.00006 0.00040 0.00017 0.00057 1.87446 A27 1.96804 0.00003 0.00020 -0.00080 -0.00061 1.96743 A28 1.80740 0.00012 -0.00121 0.00301 0.00180 1.80920 A29 1.98363 -0.00022 -0.00002 -0.00154 -0.00157 1.98207 A30 1.87664 0.00007 0.00042 0.00085 0.00128 1.87791 A31 1.96631 0.00001 0.00227 -0.00074 0.00145 1.96775 A32 1.94112 -0.00000 0.00287 -0.00091 0.00174 1.94287 A33 1.89564 0.00024 -0.00264 0.00290 0.00028 1.89592 A34 1.93370 -0.00004 0.00291 -0.00125 0.00145 1.93515 A35 1.93314 -0.00020 -0.00262 0.00044 -0.00215 1.93099 A36 1.78543 -0.00001 -0.00308 -0.00028 -0.00327 1.78216 A37 1.92860 -0.00014 0.00023 -0.00108 -0.00085 1.92775 A38 1.94238 -0.00010 -0.00000 -0.00059 -0.00059 1.94178 A39 1.93658 0.00011 -0.00042 0.00084 0.00043 1.93701 A40 1.88271 0.00009 0.00002 0.00029 0.00030 1.88301 A41 1.89051 0.00003 0.00023 0.00023 0.00046 1.89097 A42 1.88106 0.00001 -0.00004 0.00034 0.00030 1.88136 D1 -0.92162 -0.00002 0.00181 -0.00115 0.00064 -0.92099 D2 1.18996 -0.00007 0.00144 -0.00096 0.00048 1.19044 D3 -3.06047 -0.00002 0.00146 -0.00014 0.00131 -3.05917 D4 1.14370 0.00014 0.00031 0.00208 0.00239 1.14608 D5 -3.02790 0.00009 -0.00005 0.00228 0.00223 -3.02568 D6 -0.99515 0.00014 -0.00004 0.00310 0.00305 -0.99210 D7 -3.08228 0.00002 0.00085 0.00015 0.00099 -3.08129 D8 -0.97069 -0.00003 0.00049 0.00035 0.00083 -0.96986 D9 1.06206 0.00002 0.00050 0.00117 0.00166 1.06372 D10 0.91666 0.00006 -0.00288 0.00365 0.00073 0.91739 D11 3.09977 0.00002 0.00439 0.00070 0.00515 3.10491 D12 -1.23163 0.00014 0.00081 0.00150 0.00231 -1.22933 D13 -1.17911 0.00006 -0.00254 0.00326 0.00067 -1.17843 D14 1.00400 0.00001 0.00472 0.00032 0.00509 1.00909 D15 2.95578 0.00013 0.00114 0.00112 0.00225 2.95803 D16 3.08779 0.00001 -0.00216 0.00264 0.00044 3.08823 D17 -1.01229 -0.00003 0.00511 -0.00030 0.00485 -1.00743 D18 0.93950 0.00009 0.00152 0.00050 0.00201 0.94151 D19 0.93832 0.00004 0.00039 -0.00039 -0.00002 0.93831 D20 -1.17197 0.00004 0.00003 -0.00021 -0.00019 -1.17216 D21 3.07808 0.00001 0.00003 -0.00053 -0.00050 3.07758 D22 -1.16369 0.00002 0.00094 -0.00102 -0.00009 -1.16378 D23 3.00919 0.00001 0.00058 -0.00085 -0.00026 3.00893 D24 0.97606 -0.00002 0.00059 -0.00116 -0.00057 0.97549 D25 3.06837 0.00002 0.00079 -0.00137 -0.00059 3.06778 D26 0.95807 0.00002 0.00043 -0.00119 -0.00076 0.95731 D27 -1.07506 -0.00001 0.00044 -0.00151 -0.00107 -1.07613 D28 -0.95356 -0.00006 -0.00047 -0.00045 -0.00091 -0.95446 D29 1.15633 0.00000 -0.00108 0.00070 -0.00037 1.15596 D30 -3.07896 -0.00002 -0.00089 0.00055 -0.00033 -3.07929 D31 1.15757 -0.00003 -0.00011 -0.00041 -0.00052 1.15705 D32 -3.01573 0.00002 -0.00072 0.00074 0.00001 -3.01571 D33 -0.96783 0.00001 -0.00054 0.00059 0.00006 -0.96777 D34 -3.09422 -0.00001 -0.00012 -0.00012 -0.00024 -3.09446 D35 -0.98434 0.00005 -0.00073 0.00103 0.00030 -0.98404 D36 1.06356 0.00003 -0.00054 0.00089 0.00035 1.06390 D37 0.93275 0.00013 -0.00160 0.00220 0.00062 0.93338 D38 -1.03371 -0.00001 -0.00045 -0.00087 -0.00132 -1.03502 D39 -3.09756 -0.00009 -0.00134 -0.00157 -0.00290 -3.10046 D40 -1.18832 0.00014 -0.00116 0.00179 0.00064 -1.18768 D41 3.12841 -0.00000 -0.00001 -0.00129 -0.00130 3.12711 D42 1.06456 -0.00007 -0.00090 -0.00198 -0.00288 1.06167 D43 3.06856 0.00010 -0.00121 0.00135 0.00014 3.06870 D44 1.10210 -0.00004 -0.00006 -0.00173 -0.00180 1.10030 D45 -0.96175 -0.00011 -0.00096 -0.00243 -0.00338 -0.96513 D46 -0.91366 -0.00008 0.00273 -0.00356 -0.00079 -0.91445 D47 -3.10081 -0.00006 -0.00448 -0.00081 -0.00534 -3.10615 D48 1.21355 0.00009 -0.00097 -0.00001 -0.00097 1.21258 D49 1.09438 -0.00005 0.00260 -0.00225 0.00040 1.09478 D50 -1.09276 -0.00003 -0.00461 0.00050 -0.00416 -1.09692 D51 -3.06158 0.00012 -0.00110 0.00130 0.00021 -3.06137 D52 3.12495 -0.00000 0.00236 -0.00014 0.00225 3.12720 D53 0.93781 0.00002 -0.00486 0.00260 -0.00230 0.93550 D54 -1.03102 0.00017 -0.00134 0.00340 0.00207 -1.02895 D55 1.01614 0.00002 -0.00150 -0.00091 -0.00242 1.01372 D56 3.10745 -0.00001 -0.00133 -0.00165 -0.00298 3.10447 D57 -1.08117 0.00001 -0.00166 -0.00105 -0.00271 -1.08389 D58 -3.03568 -0.00004 -0.00115 -0.00457 -0.00572 -3.04140 D59 -0.94437 -0.00007 -0.00098 -0.00530 -0.00628 -0.95065 D60 1.15019 -0.00005 -0.00132 -0.00470 -0.00602 1.14418 D61 -1.04610 0.00003 -0.00238 -0.00120 -0.00358 -1.04968 D62 1.04521 -0.00001 -0.00221 -0.00194 -0.00415 1.04106 D63 3.13977 0.00002 -0.00254 -0.00134 -0.00388 3.13589 Item Value Threshold Converged? Maximum Force 0.001091 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.012507 0.001800 NO RMS Displacement 0.002429 0.001200 NO Predicted change in Energy=-1.119846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007251 -0.013551 -0.004313 2 6 0 0.001852 -0.007643 1.530563 3 6 0 1.430158 0.000284 2.096407 4 6 0 2.266397 1.152892 1.517320 5 6 0 2.283424 1.139012 -0.021794 6 6 0 0.858960 1.111667 -0.593199 7 1 0 0.878086 1.065796 -1.683656 8 35 0 -0.074905 2.868941 -0.259747 9 1 0 2.710133 0.170919 -0.338601 10 6 0 3.159467 2.247099 -0.613834 11 1 0 4.188875 2.157574 -0.248807 12 1 0 3.184343 2.191918 -1.708960 13 1 0 2.780739 3.235912 -0.337317 14 1 0 1.858902 2.114318 1.856472 15 1 0 3.297430 1.096782 1.889025 16 1 0 1.920037 -0.956139 1.858896 17 1 0 1.401400 0.070312 3.190910 18 1 0 -0.537587 0.882163 1.877786 19 1 0 -0.551335 -0.879978 1.899378 20 1 0 0.440345 -0.959636 -0.366406 21 1 0 -1.011639 0.042412 -0.401174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534897 0.000000 3 C 2.537298 1.536326 0.000000 4 C 2.963055 2.544637 1.537252 0.000000 5 C 2.551406 2.988344 2.551772 1.539270 0.000000 6 C 1.529153 2.549089 2.965708 2.537098 1.535041 7 H 2.177966 3.500181 3.965978 3.490163 2.177642 8 Br 2.894953 3.389076 4.005729 3.403599 2.934449 9 H 2.729716 3.295519 2.756215 2.146070 1.104379 10 C 3.926642 4.433151 3.922257 2.556693 1.531606 11 H 4.718002 5.038401 4.214790 2.797233 2.172498 12 H 4.226562 5.045872 4.728768 3.511564 2.183299 13 H 4.285106 4.661742 4.268064 2.836053 2.178041 14 H 3.379195 2.838586 2.170376 1.097915 2.158547 15 H 3.955104 3.494149 2.175321 1.097425 2.163613 16 H 2.831744 2.164920 1.100517 2.164405 2.838786 17 H 3.487139 2.172915 1.097118 2.172811 3.498794 18 H 2.154402 1.096957 2.167378 2.839993 3.410642 19 H 2.164891 1.096817 2.177152 3.495445 3.975309 20 H 1.101707 2.167270 2.822521 3.368332 2.814253 21 H 1.094882 2.182036 3.493145 3.957184 3.493408 6 7 8 9 10 6 C 0.000000 7 H 1.091590 0.000000 8 Br 2.017747 2.487376 0.000000 9 H 2.092049 2.442617 3.878398 0.000000 10 C 2.565534 2.782929 3.312586 2.142003 0.000000 11 H 3.507259 3.769894 4.322728 2.478214 1.095875 12 H 2.796297 2.566635 3.630603 2.487408 1.096797 13 H 2.875956 3.184669 2.880171 3.065806 1.094371 14 H 2.829502 3.820197 2.964363 3.052825 2.794908 15 H 3.479625 4.314886 4.373832 2.482833 2.758000 16 H 3.378532 4.209936 4.806212 2.592972 4.232176 17 H 3.962088 5.002624 4.681756 3.765681 4.722847 18 H 2.847592 3.836890 2.954727 3.995739 4.662556 19 H 3.488341 4.320581 4.352379 4.092689 5.464878 20 H 2.125317 2.455431 3.864564 2.535915 4.211649 21 H 2.163173 2.502626 2.981063 3.724515 4.722710 11 12 13 14 15 11 H 0.000000 12 H 1.772657 0.000000 13 H 1.775808 1.770374 0.000000 14 H 3.140517 3.804619 2.630678 0.000000 15 H 2.547602 3.762659 3.130406 1.762328 0.000000 16 H 4.391497 4.923244 4.810140 3.071066 2.472368 17 H 4.894726 5.629283 4.936799 2.483545 2.518626 18 H 5.337464 5.332258 4.632289 2.694777 3.841034 19 H 6.025862 6.034231 5.748571 3.844072 4.326739 20 H 4.876710 4.389108 4.804259 4.050023 4.180760 21 H 5.616268 4.892540 4.958291 4.198782 4.992472 16 17 18 19 20 16 H 0.000000 17 H 1.759786 0.000000 18 H 3.069141 2.478521 0.000000 19 H 2.472876 2.526712 1.762327 0.000000 20 H 2.672353 3.826083 3.063490 2.474581 0.000000 21 H 3.834025 4.327425 2.474584 2.520957 1.764530 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] 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 -0.782826 -1.215711 1.152126 2 6 0 -1.572319 -1.587727 -0.110496 3 6 0 -2.404078 -0.401497 -0.621706 4 6 0 -1.540296 0.853063 -0.829315 5 6 0 -0.759139 1.234472 0.440990 6 6 0 0.059180 0.047354 0.967732 7 1 0 0.582355 0.313392 1.888102 8 35 0 1.587059 -0.373226 -0.281268 9 1 0 -1.498373 1.417056 1.240895 10 6 0 0.062119 2.515687 0.268242 11 1 0 -0.588045 3.352591 -0.010724 12 1 0 0.578398 2.785393 1.197585 13 1 0 0.819820 2.393280 -0.511856 14 1 0 -0.825076 0.680882 -1.644319 15 1 0 -2.168967 1.699798 -1.132882 16 1 0 -3.199583 -0.176123 0.104597 17 1 0 -2.907192 -0.670226 -1.558898 18 1 0 -0.865813 -1.905064 -0.887323 19 1 0 -2.220413 -2.446879 0.101257 20 1 0 -1.484163 -1.009802 1.976437 21 1 0 -0.145848 -2.045225 1.476058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8162127 1.1411562 0.8683155 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 640.8412853092 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= 161 RedAO= T EigKep= 7.35D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510025/Gau-12867.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000125 0.000501 0.001603 Ang= 0.19 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) = -2846.30581068 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0066 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 0.000085064 -0.000036262 -0.000151046 2 6 -0.000054600 -0.000012379 0.000066423 3 6 0.000014218 -0.000011464 -0.000002760 4 6 0.000091633 -0.000020498 0.000124658 5 6 -0.000120805 -0.000030559 -0.000139300 6 6 -0.000003326 0.000002891 0.000004105 7 1 0.000016912 -0.000121960 -0.000090813 8 35 -0.000224394 0.000225602 0.000062619 9 1 0.000055107 0.000049439 0.000062060 10 6 0.000134196 0.000020330 0.000012608 11 1 0.000022820 0.000019030 -0.000007078 12 1 0.000002333 -0.000002180 -0.000007557 13 1 0.000038348 -0.000036269 -0.000001059 14 1 0.000013651 -0.000009955 -0.000004621 15 1 0.000004654 0.000000367 0.000019909 16 1 -0.000004807 0.000006827 -0.000002813 17 1 0.000008488 -0.000000914 0.000006497 18 1 0.000002162 -0.000005711 0.000023228 19 1 -0.000001848 -0.000000330 -0.000001699 20 1 -0.000035654 -0.000001810 0.000039462 21 1 -0.000044152 -0.000034194 -0.000012821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225602 RMS 0.000065036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310980 RMS 0.000051409 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= -9.45D-06 DEPred=-1.12D-05 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 8.4853D-01 6.8738D-02 Trust test= 8.44D-01 RLast= 2.29D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00345 0.00450 0.00467 0.00561 0.01779 Eigenvalues --- 0.01953 0.03091 0.03652 0.03720 0.04029 Eigenvalues --- 0.04630 0.04775 0.04827 0.04994 0.05498 Eigenvalues --- 0.05538 0.05558 0.05632 0.06594 0.06720 Eigenvalues --- 0.08101 0.08160 0.08199 0.08314 0.08634 Eigenvalues --- 0.08799 0.10612 0.12095 0.13321 0.15092 Eigenvalues --- 0.15853 0.16013 0.16066 0.16152 0.17834 Eigenvalues --- 0.19177 0.21460 0.27333 0.27739 0.28131 Eigenvalues --- 0.28745 0.29165 0.29215 0.31039 0.33403 Eigenvalues --- 0.33629 0.33686 0.33934 0.33958 0.34003 Eigenvalues --- 0.34019 0.34026 0.34057 0.34138 0.34273 Eigenvalues --- 0.34592 0.34794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.03758669D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86821 0.17714 -0.04940 0.00405 Iteration 1 RMS(Cart)= 0.00081901 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90054 0.00010 -0.00003 0.00039 0.00035 2.90089 R2 2.88968 0.00005 -0.00010 0.00007 -0.00003 2.88965 R3 2.08192 -0.00003 -0.00002 -0.00002 -0.00004 2.08188 R4 2.06903 0.00004 0.00001 0.00008 0.00010 2.06912 R5 2.90324 0.00005 0.00009 0.00003 0.00012 2.90336 R6 2.07295 0.00000 -0.00004 0.00006 0.00002 2.07297 R7 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 R8 2.90498 0.00002 0.00005 0.00003 0.00008 2.90506 R9 2.07968 -0.00001 0.00000 -0.00002 -0.00002 2.07966 R10 2.07325 0.00001 0.00001 -0.00000 0.00001 2.07326 R11 2.90880 0.00013 -0.00010 0.00055 0.00045 2.90925 R12 2.07476 -0.00002 -0.00006 0.00005 -0.00001 2.07474 R13 2.07383 0.00001 0.00001 0.00002 0.00002 2.07386 R14 2.90081 0.00022 0.00030 -0.00007 0.00023 2.90103 R15 2.08697 -0.00004 -0.00008 0.00004 -0.00004 2.08694 R16 2.89432 0.00011 0.00009 0.00019 0.00028 2.89460 R17 2.06281 0.00010 -0.00007 0.00032 0.00024 2.06305 R18 3.81299 0.00031 -0.00017 0.00185 0.00168 3.81467 R19 2.07090 0.00002 0.00002 0.00000 0.00003 2.07093 R20 2.07265 0.00001 0.00002 -0.00001 0.00001 2.07266 R21 2.06806 -0.00005 -0.00008 0.00001 -0.00008 2.06798 A1 1.96517 0.00001 -0.00000 -0.00007 -0.00007 1.96510 A2 1.91065 -0.00004 0.00004 -0.00032 -0.00029 1.91036 A3 1.93799 -0.00000 0.00012 -0.00017 -0.00005 1.93794 A4 1.86124 0.00004 -0.00027 0.00062 0.00034 1.86158 A5 1.91891 -0.00000 0.00005 0.00023 0.00027 1.91918 A6 1.86564 -0.00001 0.00006 -0.00027 -0.00021 1.86543 A7 1.94449 -0.00002 0.00019 -0.00034 -0.00016 1.94433 A8 1.89798 0.00002 -0.00014 0.00041 0.00028 1.89826 A9 1.91237 0.00000 -0.00008 0.00007 -0.00001 1.91236 A10 1.91391 0.00001 -0.00001 -0.00001 -0.00002 1.91389 A11 1.92746 -0.00000 0.00004 -0.00011 -0.00007 1.92739 A12 1.86574 -0.00001 -0.00001 0.00000 -0.00001 1.86572 A13 1.95073 0.00006 0.00006 0.00012 0.00017 1.95091 A14 1.90696 -0.00003 -0.00006 -0.00002 -0.00008 1.90688 A15 1.92132 -0.00001 0.00005 -0.00001 0.00004 1.92136 A16 1.90516 -0.00002 0.00000 -0.00008 -0.00008 1.90508 A17 1.92006 -0.00002 -0.00000 -0.00004 -0.00004 1.92002 A18 1.85714 0.00001 -0.00005 0.00003 -0.00002 1.85712 A19 1.95619 -0.00002 0.00001 -0.00017 -0.00016 1.95603 A20 1.91591 0.00002 0.00007 -0.00002 0.00004 1.91596 A21 1.92319 -0.00001 0.00004 -0.00010 -0.00007 1.92312 A22 1.89745 -0.00000 -0.00013 0.00017 0.00004 1.89749 A23 1.90479 0.00002 -0.00002 0.00020 0.00018 1.90497 A24 1.86381 -0.00001 0.00003 -0.00006 -0.00003 1.86379 A25 1.94131 -0.00000 0.00016 0.00017 0.00033 1.94165 A26 1.87446 -0.00001 -0.00032 -0.00048 -0.00079 1.87366 A27 1.96743 -0.00005 0.00026 -0.00022 0.00004 1.96746 A28 1.80920 -0.00001 -0.00034 0.00034 0.00001 1.80920 A29 1.98207 0.00011 0.00048 0.00048 0.00096 1.98302 A30 1.87791 -0.00005 -0.00037 -0.00034 -0.00071 1.87721 A31 1.96775 -0.00004 0.00013 -0.00043 -0.00030 1.96745 A32 1.94287 -0.00003 -0.00002 -0.00027 -0.00029 1.94258 A33 1.89592 -0.00008 -0.00025 -0.00024 -0.00049 1.89543 A34 1.93515 0.00000 0.00009 0.00012 0.00021 1.93535 A35 1.93099 0.00014 0.00042 0.00009 0.00051 1.93150 A36 1.78216 0.00003 -0.00041 0.00084 0.00043 1.78259 A37 1.92775 0.00003 0.00011 -0.00002 0.00009 1.92785 A38 1.94178 -0.00001 0.00009 -0.00020 -0.00011 1.94168 A39 1.93701 0.00002 -0.00014 0.00028 0.00014 1.93715 A40 1.88301 -0.00001 -0.00005 -0.00000 -0.00006 1.88296 A41 1.89097 -0.00003 -0.00000 -0.00012 -0.00012 1.89085 A42 1.88136 0.00000 -0.00001 0.00005 0.00005 1.88141 D1 -0.92099 -0.00003 0.00022 -0.00086 -0.00064 -0.92162 D2 1.19044 -0.00002 0.00024 -0.00082 -0.00058 1.18986 D3 -3.05917 -0.00001 0.00011 -0.00054 -0.00044 -3.05961 D4 1.14608 0.00000 -0.00010 -0.00035 -0.00044 1.14564 D5 -3.02568 0.00001 -0.00008 -0.00030 -0.00038 -3.02606 D6 -0.99210 0.00002 -0.00021 -0.00003 -0.00024 -0.99234 D7 -3.08129 -0.00003 0.00007 -0.00098 -0.00091 -3.08219 D8 -0.96986 -0.00002 0.00009 -0.00094 -0.00085 -0.97071 D9 1.06372 -0.00002 -0.00005 -0.00066 -0.00071 1.06301 D10 0.91739 0.00004 -0.00039 0.00088 0.00050 0.91789 D11 3.10491 -0.00002 -0.00018 0.00050 0.00031 3.10523 D12 -1.22933 -0.00005 -0.00083 0.00123 0.00041 -1.22892 D13 -1.17843 0.00005 -0.00025 0.00092 0.00067 -1.17777 D14 1.00909 -0.00000 -0.00005 0.00053 0.00048 1.00957 D15 2.95803 -0.00003 -0.00069 0.00127 0.00057 2.95861 D16 3.08823 0.00004 -0.00019 0.00079 0.00059 3.08883 D17 -1.00743 -0.00001 0.00001 0.00040 0.00041 -1.00703 D18 0.94151 -0.00005 -0.00063 0.00113 0.00050 0.94201 D19 0.93831 0.00000 -0.00013 0.00033 0.00020 0.93850 D20 -1.17216 0.00001 -0.00013 0.00038 0.00024 -1.17192 D21 3.07758 0.00002 -0.00006 0.00035 0.00029 3.07787 D22 -1.16378 -0.00001 -0.00008 0.00004 -0.00004 -1.16382 D23 3.00893 -0.00001 -0.00008 0.00009 0.00001 3.00894 D24 0.97549 -0.00000 -0.00001 0.00006 0.00006 0.97555 D25 3.06778 -0.00001 -0.00008 0.00011 0.00003 3.06781 D26 0.95731 -0.00001 -0.00008 0.00016 0.00008 0.95739 D27 -1.07613 0.00000 -0.00001 0.00013 0.00012 -1.07601 D28 -0.95446 0.00001 0.00025 0.00019 0.00044 -0.95403 D29 1.15596 0.00001 0.00014 0.00027 0.00041 1.15637 D30 -3.07929 0.00001 0.00024 0.00012 0.00037 -3.07892 D31 1.15705 0.00001 0.00021 0.00018 0.00039 1.15744 D32 -3.01571 0.00000 0.00011 0.00026 0.00037 -3.01535 D33 -0.96777 0.00000 0.00021 0.00011 0.00032 -0.96745 D34 -3.09446 -0.00000 0.00015 0.00015 0.00030 -3.09416 D35 -0.98404 -0.00001 0.00004 0.00023 0.00027 -0.98376 D36 1.06390 -0.00001 0.00014 0.00008 0.00023 1.06413 D37 0.93338 -0.00003 -0.00032 -0.00010 -0.00042 0.93296 D38 -1.03502 -0.00002 0.00018 -0.00033 -0.00015 -1.03518 D39 -3.10046 0.00008 0.00069 0.00052 0.00121 -3.09925 D40 -1.18768 -0.00004 -0.00033 -0.00007 -0.00040 -1.18808 D41 3.12711 -0.00002 0.00017 -0.00030 -0.00013 3.12697 D42 1.06167 0.00007 0.00068 0.00055 0.00122 1.06290 D43 3.06870 -0.00004 -0.00028 -0.00021 -0.00048 3.06822 D44 1.10030 -0.00003 0.00022 -0.00044 -0.00022 1.10008 D45 -0.96513 0.00007 0.00073 0.00041 0.00114 -0.96399 D46 -0.91445 -0.00001 0.00031 -0.00039 -0.00008 -0.91453 D47 -3.10615 0.00006 0.00017 0.00020 0.00037 -3.10578 D48 1.21258 -0.00005 0.00038 -0.00094 -0.00056 1.21202 D49 1.09478 -0.00002 -0.00017 -0.00069 -0.00085 1.09393 D50 -1.09692 0.00005 -0.00031 -0.00009 -0.00040 -1.09732 D51 -3.06137 -0.00006 -0.00010 -0.00123 -0.00133 -3.06271 D52 3.12720 -0.00003 -0.00058 -0.00064 -0.00123 3.12598 D53 0.93550 0.00005 -0.00072 -0.00005 -0.00078 0.93473 D54 -1.02895 -0.00007 -0.00052 -0.00119 -0.00171 -1.03066 D55 1.01372 -0.00003 -0.00026 -0.00003 -0.00029 1.01343 D56 3.10447 -0.00004 -0.00020 -0.00017 -0.00037 3.10409 D57 -1.08389 -0.00003 -0.00024 -0.00005 -0.00029 -1.08418 D58 -3.04140 0.00001 0.00060 0.00043 0.00103 -3.04037 D59 -0.95065 0.00001 0.00066 0.00029 0.00095 -0.94970 D60 1.14418 0.00001 0.00062 0.00041 0.00103 1.14521 D61 -1.04968 0.00004 0.00021 0.00090 0.00112 -1.04856 D62 1.04106 0.00003 0.00028 0.00076 0.00104 1.04210 D63 3.13589 0.00004 0.00024 0.00088 0.00112 3.13701 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.005242 0.001800 NO RMS Displacement 0.000819 0.001200 YES Predicted change in Energy=-1.015947D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007375 -0.013722 -0.004572 2 6 0 0.001735 -0.007664 1.530489 3 6 0 1.430097 0.000476 2.096357 4 6 0 2.266360 1.153237 1.517499 5 6 0 2.282905 1.139736 -0.021860 6 6 0 0.858346 1.112095 -0.593336 7 1 0 0.877279 1.066118 -1.683922 8 35 0 -0.077679 2.869046 -0.258861 9 1 0 2.709638 0.171521 -0.338194 10 6 0 3.160304 2.246909 -0.613986 11 1 0 4.189686 2.156196 -0.249131 12 1 0 3.184985 2.191627 -1.709116 13 1 0 2.782929 3.236188 -0.337448 14 1 0 1.859072 2.114600 1.857055 15 1 0 3.297446 1.096853 1.889054 16 1 0 1.920088 -0.955838 1.858685 17 1 0 1.401367 0.070312 3.190877 18 1 0 -0.537868 0.882010 1.877830 19 1 0 -0.551240 -0.880135 1.899297 20 1 0 0.441082 -0.959678 -0.366199 21 1 0 -1.011575 0.041166 -0.401567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535083 0.000000 3 C 2.537370 1.536390 0.000000 4 C 2.963361 2.544875 1.537293 0.000000 5 C 2.551235 2.988319 2.551870 1.539507 0.000000 6 C 1.529136 2.549171 2.965982 2.537681 1.535161 7 H 2.177843 3.500289 3.966322 3.490878 2.177993 8 Br 2.895211 3.388737 4.006137 3.404992 2.935820 9 H 2.729074 3.294969 2.755635 2.145660 1.104359 10 C 3.927187 4.433783 3.922504 2.557045 1.531755 11 H 4.718058 5.038677 4.214709 2.797515 2.172707 12 H 4.226847 5.046286 4.728890 3.511861 2.183359 13 H 4.286773 4.663347 4.268887 2.836610 2.178240 14 H 3.379969 2.839076 2.170439 1.097907 2.158777 15 H 3.955219 3.494315 2.175318 1.097438 2.163960 16 H 2.831569 2.164908 1.100507 2.164373 2.838929 17 H 3.487288 2.173003 1.097122 2.172818 3.498923 18 H 2.154777 1.096967 2.167428 2.840263 3.410572 19 H 2.165050 1.096816 2.177156 3.495604 3.975312 20 H 1.101684 2.167206 2.822097 3.368140 2.813969 21 H 1.094933 2.182205 3.493286 3.957825 3.493513 6 7 8 9 10 6 C 0.000000 7 H 1.091718 0.000000 8 Br 2.018636 2.488633 0.000000 9 H 2.092142 2.443118 3.879700 0.000000 10 C 2.566562 2.784103 3.316278 2.141587 0.000000 11 H 3.508055 3.770800 4.326505 2.477379 1.095890 12 H 2.797071 2.567666 3.634159 2.487209 1.096802 13 H 2.877720 3.186486 2.885143 3.065543 1.094330 14 H 2.830351 3.821223 2.966023 3.052562 2.795846 15 H 3.480187 4.315588 4.375576 2.482416 2.758014 16 H 3.378765 4.210204 4.806746 2.592413 4.232000 17 H 3.962380 5.002996 4.682007 3.765124 4.723179 18 H 2.847632 3.837005 2.953901 3.995228 4.663536 19 H 3.488428 4.320651 4.351811 4.092148 5.465396 20 H 2.125545 2.455709 3.865198 2.535102 4.211623 21 H 2.163393 2.502545 2.981515 3.724035 4.723876 11 12 13 14 15 11 H 0.000000 12 H 1.772636 0.000000 13 H 1.775710 1.770376 0.000000 14 H 3.141577 3.805464 2.631979 0.000000 15 H 2.547573 3.762712 3.130302 1.762314 0.000000 16 H 4.390753 4.922977 4.810465 3.071045 2.472161 17 H 4.894823 5.629494 4.937668 2.483484 2.518660 18 H 5.338283 5.333002 4.634361 2.695372 3.841342 19 H 6.025896 6.034546 5.750116 3.844454 4.326774 20 H 4.875900 4.388980 4.805243 4.050277 4.180227 21 H 5.616912 4.893392 4.960901 4.200133 4.992903 16 17 18 19 20 16 H 0.000000 17 H 1.759770 0.000000 18 H 3.069136 2.478625 0.000000 19 H 2.472821 2.526698 1.762326 0.000000 20 H 2.671626 3.825679 3.063629 2.474572 0.000000 21 H 3.833720 4.327678 2.475291 2.520849 1.764413 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] 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 -0.780600 -1.216001 1.152961 2 6 0 -1.568767 -1.590585 -0.109956 3 6 0 -2.403096 -0.406422 -0.621957 4 6 0 -1.542268 0.850133 -0.830083 5 6 0 -0.761748 1.233598 0.440281 6 6 0 0.059114 0.048471 0.967898 7 1 0 0.581476 0.315917 1.888474 8 35 0 1.588363 -0.371256 -0.281148 9 1 0 -1.501967 1.414582 1.239611 10 6 0 0.055319 2.517706 0.267823 11 1 0 -0.597579 3.352615 -0.010795 12 1 0 0.570714 2.788774 1.197266 13 1 0 0.813337 2.398206 -0.512360 14 1 0 -0.826768 0.679435 -1.645143 15 1 0 -2.173034 1.695257 -1.133843 16 1 0 -3.199198 -0.182506 0.104127 17 1 0 -2.905494 -0.676730 -1.559084 18 1 0 -0.861406 -1.906739 -0.886504 19 1 0 -2.215044 -2.451048 0.102023 20 1 0 -1.483013 -1.010973 1.976542 21 1 0 -0.142455 -2.044218 1.478084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8149616 1.1406407 0.8678442 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 640.6930608109 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= 161 RedAO= T EigKep= 7.35D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510025/Gau-12867.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000241 0.000063 -0.000978 Ang= 0.12 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) = -2846.30581157 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0066 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 0.000003544 -0.000034866 -0.000015088 2 6 -0.000009471 -0.000013106 0.000021766 3 6 0.000004946 -0.000001630 -0.000006740 4 6 -0.000001671 0.000011632 0.000033581 5 6 0.000002609 -0.000049452 -0.000037992 6 6 -0.000006151 0.000062019 0.000011429 7 1 0.000021459 -0.000035939 -0.000006510 8 35 -0.000001236 0.000041446 -0.000005743 9 1 0.000006675 0.000014821 0.000011838 10 6 -0.000007077 0.000009012 0.000005520 11 1 -0.000003307 0.000001140 0.000004133 12 1 -0.000001061 0.000004775 -0.000003682 13 1 -0.000002440 0.000005800 0.000003251 14 1 0.000003110 -0.000002065 -0.000005291 15 1 -0.000001043 -0.000000551 -0.000012427 16 1 -0.000001528 -0.000000343 -0.000001247 17 1 0.000003588 -0.000000849 0.000005236 18 1 0.000003393 -0.000013504 -0.000007187 19 1 0.000000355 -0.000003661 -0.000006802 20 1 -0.000004718 0.000006039 0.000015971 21 1 -0.000009975 -0.000000720 -0.000004016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062019 RMS 0.000016256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040364 RMS 0.000009148 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= -8.95D-07 DEPred=-1.02D-06 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 5.83D-03 DXNew= 8.4853D-01 1.7498D-02 Trust test= 8.81D-01 RLast= 5.83D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00345 0.00452 0.00480 0.00590 0.01827 Eigenvalues --- 0.01956 0.03289 0.03643 0.03723 0.04028 Eigenvalues --- 0.04499 0.04772 0.04825 0.05009 0.05496 Eigenvalues --- 0.05539 0.05559 0.05641 0.06590 0.06722 Eigenvalues --- 0.08098 0.08161 0.08181 0.08232 0.08634 Eigenvalues --- 0.08785 0.10786 0.12086 0.13305 0.14279 Eigenvalues --- 0.15864 0.16014 0.16065 0.16076 0.17904 Eigenvalues --- 0.19503 0.21234 0.27310 0.27675 0.27931 Eigenvalues --- 0.28522 0.28717 0.29165 0.31381 0.33393 Eigenvalues --- 0.33628 0.33716 0.33932 0.33962 0.34003 Eigenvalues --- 0.34023 0.34031 0.34058 0.34138 0.34293 Eigenvalues --- 0.34549 0.34861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.74490087D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60729 0.34709 0.06645 -0.03531 0.01448 Iteration 1 RMS(Cart)= 0.00042594 RMS(Int)= 0.00000488 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90089 0.00001 -0.00016 0.00021 0.00005 2.90094 R2 2.88965 0.00004 0.00006 0.00011 0.00016 2.88981 R3 2.08188 -0.00001 0.00004 -0.00008 -0.00004 2.08184 R4 2.06912 0.00001 -0.00005 0.00009 0.00004 2.06916 R5 2.90336 0.00001 -0.00001 0.00003 0.00002 2.90337 R6 2.07297 -0.00001 -0.00003 -0.00001 -0.00003 2.07294 R7 2.07268 -0.00000 -0.00000 0.00001 0.00000 2.07268 R8 2.90506 0.00001 -0.00001 0.00001 0.00000 2.90506 R9 2.07966 -0.00000 0.00000 -0.00001 -0.00000 2.07965 R10 2.07326 0.00001 0.00000 0.00001 0.00001 2.07327 R11 2.90925 0.00001 -0.00022 0.00029 0.00007 2.90931 R12 2.07474 -0.00001 -0.00002 0.00000 -0.00001 2.07473 R13 2.07386 -0.00000 -0.00001 0.00001 -0.00001 2.07385 R14 2.90103 -0.00001 0.00013 -0.00009 0.00004 2.90107 R15 2.08694 -0.00001 0.00001 -0.00006 -0.00004 2.08689 R16 2.89460 0.00000 -0.00008 0.00011 0.00003 2.89463 R17 2.06305 0.00001 -0.00012 0.00016 0.00004 2.06309 R18 3.81467 0.00004 -0.00085 0.00101 0.00016 3.81483 R19 2.07093 -0.00000 -0.00001 0.00001 -0.00000 2.07093 R20 2.07266 0.00000 0.00000 0.00001 0.00001 2.07267 R21 2.06798 0.00001 -0.00001 0.00001 0.00001 2.06799 A1 1.96510 0.00001 0.00000 0.00018 0.00018 1.96528 A2 1.91036 -0.00001 0.00004 -0.00025 -0.00021 1.91016 A3 1.93794 0.00000 0.00007 -0.00005 0.00002 1.93796 A4 1.86158 0.00000 -0.00003 0.00001 -0.00002 1.86156 A5 1.91918 -0.00000 -0.00016 0.00020 0.00004 1.91922 A6 1.86543 0.00000 0.00008 -0.00011 -0.00003 1.86540 A7 1.94433 -0.00001 0.00012 -0.00015 -0.00003 1.94430 A8 1.89826 0.00000 -0.00011 0.00013 0.00002 1.89828 A9 1.91236 -0.00000 -0.00006 0.00002 -0.00005 1.91232 A10 1.91389 0.00000 0.00002 0.00001 0.00003 1.91392 A11 1.92739 0.00001 0.00003 -0.00002 0.00002 1.92740 A12 1.86572 -0.00000 -0.00001 0.00002 0.00001 1.86573 A13 1.95091 0.00001 -0.00003 0.00002 -0.00001 1.95090 A14 1.90688 -0.00000 -0.00002 -0.00000 -0.00002 1.90686 A15 1.92136 0.00000 0.00002 0.00002 0.00004 1.92140 A16 1.90508 -0.00000 0.00000 -0.00000 0.00000 1.90508 A17 1.92002 -0.00000 0.00003 -0.00004 -0.00001 1.92001 A18 1.85712 0.00000 -0.00001 0.00001 -0.00000 1.85712 A19 1.95603 -0.00001 0.00004 -0.00004 0.00001 1.95604 A20 1.91596 0.00001 0.00004 0.00002 0.00006 1.91602 A21 1.92312 0.00001 0.00003 -0.00001 0.00002 1.92314 A22 1.89749 0.00000 -0.00001 0.00001 0.00000 1.89749 A23 1.90497 -0.00001 -0.00012 0.00002 -0.00010 1.90487 A24 1.86379 0.00000 0.00001 0.00001 0.00002 1.86381 A25 1.94165 0.00001 -0.00008 0.00020 0.00011 1.94176 A26 1.87366 -0.00001 0.00009 -0.00015 -0.00006 1.87360 A27 1.96746 0.00000 0.00009 -0.00021 -0.00012 1.96734 A28 1.80920 0.00001 0.00002 0.00011 0.00013 1.80933 A29 1.98302 -0.00002 -0.00014 0.00008 -0.00006 1.98296 A30 1.87721 0.00001 0.00004 -0.00002 0.00002 1.87722 A31 1.96745 -0.00001 -0.00007 0.00013 0.00007 1.96753 A32 1.94258 -0.00000 -0.00024 -0.00004 -0.00024 1.94234 A33 1.89543 0.00003 0.00041 -0.00017 0.00024 1.89567 A34 1.93535 -0.00000 -0.00038 0.00012 -0.00023 1.93513 A35 1.93150 -0.00001 0.00034 -0.00030 0.00004 1.93154 A36 1.78259 0.00000 -0.00010 0.00025 0.00013 1.78272 A37 1.92785 -0.00000 -0.00003 0.00002 -0.00001 1.92784 A38 1.94168 0.00000 0.00008 -0.00005 0.00002 1.94170 A39 1.93715 -0.00000 -0.00007 0.00007 -0.00000 1.93715 A40 1.88296 0.00000 -0.00000 0.00002 0.00002 1.88297 A41 1.89085 0.00000 0.00003 -0.00005 -0.00002 1.89082 A42 1.88141 -0.00000 -0.00001 0.00000 -0.00001 1.88140 D1 -0.92162 0.00001 0.00016 0.00006 0.00022 -0.92140 D2 1.18986 0.00000 0.00019 0.00006 0.00026 1.19012 D3 -3.05961 0.00000 0.00008 0.00017 0.00026 -3.05935 D4 1.14564 0.00001 0.00015 0.00002 0.00017 1.14581 D5 -3.02606 0.00000 0.00018 0.00002 0.00021 -3.02585 D6 -0.99234 0.00000 0.00008 0.00013 0.00021 -0.99214 D7 -3.08219 0.00000 0.00032 -0.00030 0.00002 -3.08218 D8 -0.97071 -0.00000 0.00035 -0.00030 0.00005 -0.97065 D9 1.06301 -0.00000 0.00024 -0.00019 0.00005 1.06306 D10 0.91789 -0.00000 -0.00001 -0.00051 -0.00052 0.91738 D11 3.10523 -0.00002 -0.00066 -0.00028 -0.00095 3.10427 D12 -1.22892 -0.00000 -0.00069 -0.00010 -0.00079 -1.22971 D13 -1.17777 0.00001 -0.00004 -0.00032 -0.00035 -1.17812 D14 1.00957 -0.00001 -0.00070 -0.00009 -0.00079 1.00878 D15 2.95861 0.00001 -0.00072 0.00009 -0.00063 2.95798 D16 3.08883 0.00000 -0.00004 -0.00030 -0.00033 3.08850 D17 -1.00703 -0.00001 -0.00069 -0.00007 -0.00077 -1.00779 D18 0.94201 0.00001 -0.00072 0.00011 -0.00060 0.94141 D19 0.93850 -0.00000 -0.00021 0.00031 0.00010 0.93861 D20 -1.17192 -0.00000 -0.00019 0.00030 0.00012 -1.17180 D21 3.07787 -0.00000 -0.00017 0.00029 0.00011 3.07798 D22 -1.16382 0.00000 -0.00016 0.00024 0.00007 -1.16374 D23 3.00894 0.00000 -0.00014 0.00023 0.00009 3.00903 D24 0.97555 0.00000 -0.00013 0.00021 0.00008 0.97563 D25 3.06781 -0.00000 -0.00019 0.00022 0.00003 3.06785 D26 0.95739 -0.00000 -0.00016 0.00021 0.00005 0.95744 D27 -1.07601 -0.00000 -0.00015 0.00019 0.00004 -1.07596 D28 -0.95403 -0.00000 0.00001 -0.00020 -0.00019 -0.95421 D29 1.15637 -0.00000 0.00006 -0.00020 -0.00014 1.15623 D30 -3.07892 0.00001 0.00011 -0.00019 -0.00007 -3.07900 D31 1.15744 -0.00000 -0.00003 -0.00019 -0.00021 1.15723 D32 -3.01535 -0.00000 0.00002 -0.00019 -0.00017 -3.01551 D33 -0.96745 0.00001 0.00007 -0.00017 -0.00010 -0.96756 D34 -3.09416 -0.00001 -0.00002 -0.00020 -0.00022 -3.09438 D35 -0.98376 -0.00000 0.00003 -0.00021 -0.00018 -0.98394 D36 1.06413 0.00000 0.00008 -0.00019 -0.00011 1.06402 D37 0.93296 0.00001 0.00021 -0.00031 -0.00010 0.93286 D38 -1.03518 0.00000 0.00018 -0.00046 -0.00028 -1.03546 D39 -3.09925 -0.00000 0.00002 -0.00021 -0.00019 -3.09944 D40 -1.18808 0.00001 0.00014 -0.00032 -0.00018 -1.18826 D41 3.12697 -0.00000 0.00011 -0.00047 -0.00036 3.12662 D42 1.06290 -0.00001 -0.00005 -0.00022 -0.00027 1.06263 D43 3.06822 0.00001 0.00019 -0.00034 -0.00014 3.06807 D44 1.10008 -0.00000 0.00016 -0.00049 -0.00032 1.09976 D45 -0.96399 -0.00000 0.00001 -0.00024 -0.00023 -0.96422 D46 -0.91453 -0.00001 -0.00018 0.00068 0.00049 -0.91404 D47 -3.10578 0.00001 0.00039 0.00053 0.00093 -3.10485 D48 1.21202 0.00002 0.00055 0.00034 0.00088 1.21290 D49 1.09393 -0.00001 -0.00011 0.00066 0.00054 1.09447 D50 -1.09732 0.00001 0.00047 0.00051 0.00099 -1.09634 D51 -3.06271 0.00002 0.00062 0.00032 0.00094 -3.06177 D52 3.12598 -0.00000 -0.00012 0.00073 0.00061 3.12659 D53 0.93473 0.00002 0.00046 0.00059 0.00106 0.93579 D54 -1.03066 0.00002 0.00061 0.00039 0.00100 -1.02965 D55 1.01343 -0.00000 0.00008 -0.00001 0.00007 1.01350 D56 3.10409 -0.00000 0.00011 -0.00001 0.00010 3.10420 D57 -1.08418 -0.00000 0.00011 0.00000 0.00011 -1.08407 D58 -3.04037 -0.00000 -0.00008 0.00015 0.00007 -3.04030 D59 -0.94970 -0.00000 -0.00005 0.00015 0.00010 -0.94960 D60 1.14521 -0.00000 -0.00005 0.00016 0.00011 1.14531 D61 -1.04856 0.00000 -0.00010 0.00031 0.00021 -1.04835 D62 1.04210 0.00001 -0.00007 0.00031 0.00024 1.04234 D63 3.13701 0.00001 -0.00008 0.00032 0.00025 3.13726 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003017 0.001800 NO RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-8.553047D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007149 -0.013578 -0.004413 2 6 0 0.001708 -0.007627 1.530677 3 6 0 1.430173 0.000309 2.096318 4 6 0 2.266421 1.153106 1.517509 5 6 0 2.282930 1.139712 -0.021886 6 6 0 0.858404 1.111971 -0.593497 7 1 0 0.877688 1.065120 -1.684061 8 35 0 -0.077354 2.869436 -0.260458 9 1 0 2.709921 0.171640 -0.338226 10 6 0 3.160157 2.247159 -0.613795 11 1 0 4.189551 2.156528 -0.248955 12 1 0 3.184834 2.192145 -1.708945 13 1 0 2.782643 3.236322 -0.337020 14 1 0 1.859219 2.114471 1.857141 15 1 0 3.297545 1.096645 1.888931 16 1 0 1.920037 -0.956003 1.858383 17 1 0 1.401667 0.069954 3.190863 18 1 0 -0.537765 0.882046 1.878170 19 1 0 -0.551298 -0.880094 1.899449 20 1 0 0.440561 -0.959680 -0.365940 21 1 0 -1.011858 0.041473 -0.401296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535111 0.000000 3 C 2.537372 1.536399 0.000000 4 C 2.963394 2.544877 1.537294 0.000000 5 C 2.551384 2.988447 2.551906 1.539542 0.000000 6 C 1.529221 2.549420 2.966111 2.537824 1.535181 7 H 2.177762 3.500381 3.966147 3.490898 2.177864 8 Br 2.895594 3.389971 4.007357 3.405911 2.935949 9 H 2.729600 3.295353 2.755742 2.145628 1.104336 10 C 3.927306 4.433804 3.922485 2.556985 1.531770 11 H 4.718225 5.038718 4.214707 2.797441 2.172712 12 H 4.227094 5.046428 4.728954 3.511850 2.183395 13 H 4.286705 4.663164 4.268734 2.836468 2.178255 14 H 3.379961 2.839053 2.170476 1.097900 2.158802 15 H 3.955257 3.494325 2.175326 1.097433 2.163914 16 H 2.831486 2.164900 1.100505 2.164375 2.838860 17 H 3.487326 2.173044 1.097129 2.172816 3.498966 18 H 2.154806 1.096951 2.167448 2.840248 3.410707 19 H 2.165041 1.096817 2.177175 3.495614 3.975424 20 H 1.101661 2.167060 2.821989 3.368235 2.814275 21 H 1.094953 2.182257 3.493320 3.957859 3.493666 6 7 8 9 10 6 C 0.000000 7 H 1.091740 0.000000 8 Br 2.018723 2.488836 0.000000 9 H 2.092248 2.442674 3.879826 0.000000 10 C 2.566540 2.784304 3.315652 2.141595 0.000000 11 H 3.508040 3.770826 4.326066 2.477308 1.095890 12 H 2.797012 2.567825 3.633003 2.487339 1.096809 13 H 2.877732 3.187081 2.884449 3.065545 1.094333 14 H 2.830594 3.821603 2.967239 3.052527 2.795634 15 H 3.480243 4.315434 4.376369 2.482169 2.757933 16 H 3.378653 4.209553 4.807602 2.592409 4.231998 17 H 3.962615 5.002978 4.683611 3.765147 4.723127 18 H 2.848033 3.837514 2.955575 3.995567 4.663480 19 H 3.488605 4.320579 4.353021 4.092540 5.465437 20 H 2.125585 2.455268 3.865422 2.535873 4.212060 21 H 2.163513 2.502743 2.981695 3.724589 4.723972 11 12 13 14 15 11 H 0.000000 12 H 1.772652 0.000000 13 H 1.775698 1.770380 0.000000 14 H 3.141314 3.805293 2.631654 0.000000 15 H 2.547466 3.762650 3.130208 1.762317 0.000000 16 H 4.390833 4.923046 4.810351 3.071076 2.472211 17 H 4.894735 5.629520 4.937503 2.483589 2.518625 18 H 5.338209 5.333057 4.634090 2.695338 3.841325 19 H 6.025974 6.034720 5.749942 3.844450 4.326801 20 H 4.876409 4.389613 4.805478 4.050319 4.180344 21 H 5.617056 4.893624 4.960788 4.200111 4.992943 16 17 18 19 20 16 H 0.000000 17 H 1.759772 0.000000 18 H 3.069138 2.478721 0.000000 19 H 2.472842 2.526740 1.762320 0.000000 20 H 2.671418 3.825535 3.063512 2.474289 0.000000 21 H 3.833682 4.327762 2.475336 2.520879 1.764391 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] 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 -0.781088 -1.216464 1.152237 2 6 0 -1.570051 -1.590093 -0.110500 3 6 0 -2.404025 -0.405249 -0.621534 4 6 0 -1.542616 0.850916 -0.829611 5 6 0 -0.761350 1.233580 0.440579 6 6 0 0.059063 0.047897 0.967702 7 1 0 0.581063 0.314835 1.888655 8 35 0 1.588705 -0.371468 -0.281126 9 1 0 -1.501192 1.414969 1.240135 10 6 0 0.056478 2.517195 0.267924 11 1 0 -0.596020 3.352567 -0.010236 12 1 0 0.572547 2.787781 1.197142 13 1 0 0.814011 2.397336 -0.512680 14 1 0 -0.827553 0.680175 -1.645036 15 1 0 -2.173057 1.696506 -1.132732 16 1 0 -3.199578 -0.181212 0.105112 17 1 0 -2.907126 -0.674853 -1.558495 18 1 0 -0.863247 -1.906277 -0.887518 19 1 0 -2.216664 -2.450311 0.101453 20 1 0 -1.483166 -1.011681 1.976134 21 1 0 -0.143169 -2.045143 1.476693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8154246 1.1401708 0.8675512 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 640.6484712372 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= 161 RedAO= T EigKep= 7.35D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510025/Gau-12867.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000144 -0.000033 0.000170 Ang= -0.03 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) = -2846.30581161 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0066 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 0.000007923 -0.000009411 -0.000001015 2 6 0.000000885 0.000006463 -0.000002777 3 6 -0.000000004 0.000005959 -0.000002179 4 6 -0.000010222 0.000004456 0.000004807 5 6 -0.000002112 -0.000014023 -0.000007206 6 6 -0.000006743 0.000017305 0.000002680 7 1 0.000005586 -0.000008793 0.000003313 8 35 0.000004249 -0.000017305 0.000013690 9 1 -0.000001210 0.000002654 0.000000392 10 6 0.000000283 0.000004041 0.000000207 11 1 -0.000001544 -0.000001860 0.000002132 12 1 -0.000000324 0.000004482 0.000000638 13 1 -0.000000666 -0.000000951 0.000000712 14 1 -0.000004576 0.000002013 0.000000369 15 1 -0.000001041 0.000001517 -0.000005377 16 1 0.000000129 -0.000000556 -0.000000927 17 1 0.000000230 -0.000001757 0.000000689 18 1 -0.000000603 0.000002356 -0.000000268 19 1 -0.000000216 -0.000001186 -0.000005885 20 1 0.000005194 -0.000000115 -0.000002915 21 1 0.000004783 0.000004712 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017305 RMS 0.000005439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016566 RMS 0.000004260 Search for a local minimum. Step number 7 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 7 DE= -4.08D-08 DEPred=-8.55D-08 R= 4.77D-01 Trust test= 4.77D-01 RLast= 3.51D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00339 0.00457 0.00501 0.00769 0.01867 Eigenvalues --- 0.01957 0.03113 0.03690 0.03810 0.04086 Eigenvalues --- 0.04433 0.04765 0.04827 0.05127 0.05497 Eigenvalues --- 0.05537 0.05560 0.05685 0.06551 0.06852 Eigenvalues --- 0.08107 0.08126 0.08163 0.08279 0.08666 Eigenvalues --- 0.08766 0.10756 0.12087 0.13265 0.13325 Eigenvalues --- 0.15833 0.15986 0.16065 0.16157 0.17876 Eigenvalues --- 0.19775 0.21985 0.27251 0.27606 0.27774 Eigenvalues --- 0.28460 0.29141 0.29824 0.31438 0.33394 Eigenvalues --- 0.33629 0.33720 0.33936 0.33952 0.34001 Eigenvalues --- 0.34021 0.34047 0.34125 0.34139 0.34369 Eigenvalues --- 0.34585 0.34890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.97129802D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68196 0.35055 -0.02921 -0.01085 0.00585 RFO-DIIS coefs: 0.00170 Iteration 1 RMS(Cart)= 0.00015489 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90094 -0.00001 -0.00000 -0.00001 -0.00001 2.90093 R2 2.88981 -0.00002 0.00002 -0.00004 -0.00002 2.88979 R3 2.08184 0.00000 0.00001 -0.00001 -0.00000 2.08183 R4 2.06916 -0.00000 -0.00000 0.00000 -0.00000 2.06916 R5 2.90337 -0.00000 -0.00001 0.00001 0.00001 2.90338 R6 2.07294 0.00000 0.00002 -0.00001 0.00000 2.07294 R7 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 R8 2.90506 -0.00001 -0.00000 -0.00000 -0.00000 2.90506 R9 2.07965 0.00000 -0.00000 0.00000 0.00000 2.07965 R10 2.07327 0.00000 -0.00000 0.00001 0.00000 2.07328 R11 2.90931 -0.00000 0.00000 -0.00001 -0.00001 2.90930 R12 2.07473 0.00000 0.00001 -0.00001 0.00000 2.07473 R13 2.07385 -0.00000 0.00000 -0.00001 -0.00001 2.07384 R14 2.90107 -0.00002 0.00005 -0.00008 -0.00003 2.90104 R15 2.08689 -0.00000 0.00001 -0.00002 -0.00001 2.08688 R16 2.89463 -0.00000 -0.00000 0.00000 0.00000 2.89463 R17 2.06309 -0.00000 0.00002 -0.00002 -0.00000 2.06309 R18 3.81483 -0.00001 -0.00016 0.00005 -0.00012 3.81472 R19 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 R20 2.07267 0.00000 -0.00000 0.00001 0.00000 2.07267 R21 2.06799 -0.00000 0.00000 -0.00001 -0.00000 2.06799 A1 1.96528 -0.00001 -0.00006 0.00001 -0.00005 1.96523 A2 1.91016 0.00001 0.00005 -0.00001 0.00004 1.91020 A3 1.93796 -0.00000 -0.00003 0.00002 -0.00000 1.93795 A4 1.86156 -0.00000 0.00007 -0.00005 0.00001 1.86157 A5 1.91922 -0.00000 -0.00002 -0.00001 -0.00004 1.91918 A6 1.86540 0.00000 0.00000 0.00004 0.00004 1.86544 A7 1.94430 0.00000 -0.00001 0.00001 -0.00000 1.94429 A8 1.89828 0.00000 0.00003 -0.00003 -0.00000 1.89828 A9 1.91232 -0.00000 0.00002 -0.00004 -0.00002 1.91229 A10 1.91392 -0.00000 -0.00001 0.00001 0.00000 1.91392 A11 1.92740 0.00000 -0.00001 0.00003 0.00002 1.92743 A12 1.86573 0.00000 -0.00001 0.00002 0.00001 1.86574 A13 1.95090 -0.00000 0.00001 -0.00001 0.00000 1.95090 A14 1.90686 0.00000 0.00000 -0.00002 -0.00002 1.90684 A15 1.92140 0.00000 -0.00001 0.00003 0.00002 1.92142 A16 1.90508 0.00000 -0.00001 0.00000 -0.00001 1.90507 A17 1.92001 0.00000 0.00001 0.00001 0.00001 1.92002 A18 1.85712 -0.00000 0.00001 -0.00001 -0.00000 1.85711 A19 1.95604 0.00000 -0.00001 -0.00000 -0.00001 1.95603 A20 1.91602 -0.00000 -0.00002 0.00003 0.00001 1.91603 A21 1.92314 0.00000 -0.00001 0.00004 0.00002 1.92316 A22 1.89749 -0.00000 0.00002 -0.00002 -0.00000 1.89749 A23 1.90487 -0.00000 0.00004 -0.00008 -0.00004 1.90483 A24 1.86381 0.00000 -0.00002 0.00004 0.00002 1.86382 A25 1.94176 -0.00001 -0.00004 -0.00004 -0.00007 1.94169 A26 1.87360 0.00001 0.00002 0.00002 0.00004 1.87364 A27 1.96734 -0.00000 0.00001 -0.00002 -0.00001 1.96733 A28 1.80933 -0.00000 0.00001 0.00002 0.00003 1.80936 A29 1.98296 0.00001 0.00001 -0.00000 0.00001 1.98297 A30 1.87722 -0.00000 -0.00001 0.00003 0.00002 1.87725 A31 1.96753 0.00001 -0.00013 0.00006 -0.00007 1.96746 A32 1.94234 -0.00000 -0.00003 0.00001 -0.00001 1.94232 A33 1.89567 -0.00001 0.00001 -0.00003 -0.00003 1.89564 A34 1.93513 -0.00000 -0.00003 0.00001 -0.00002 1.93511 A35 1.93154 -0.00000 0.00005 -0.00006 -0.00001 1.93152 A36 1.78272 0.00001 0.00016 0.00000 0.00016 1.78288 A37 1.92784 -0.00001 -0.00000 -0.00002 -0.00002 1.92781 A38 1.94170 0.00000 -0.00002 0.00004 0.00002 1.94172 A39 1.93715 -0.00000 0.00003 -0.00003 -0.00000 1.93714 A40 1.88297 0.00000 -0.00001 0.00001 0.00001 1.88298 A41 1.89082 0.00000 -0.00001 0.00001 0.00000 1.89083 A42 1.88140 -0.00000 0.00000 -0.00001 -0.00001 1.88139 D1 -0.92140 -0.00000 -0.00018 0.00011 -0.00007 -0.92147 D2 1.19012 -0.00000 -0.00018 0.00010 -0.00008 1.19004 D3 -3.05935 -0.00000 -0.00017 0.00009 -0.00008 -3.05943 D4 1.14581 -0.00000 -0.00010 0.00004 -0.00006 1.14575 D5 -3.02585 -0.00000 -0.00010 0.00004 -0.00006 -3.02592 D6 -0.99214 -0.00000 -0.00009 0.00002 -0.00007 -0.99220 D7 -3.08218 0.00000 -0.00008 0.00010 0.00002 -3.08216 D8 -0.97065 0.00000 -0.00008 0.00009 0.00001 -0.97064 D9 1.06306 0.00000 -0.00007 0.00008 0.00001 1.06307 D10 0.91738 0.00001 0.00030 -0.00005 0.00025 0.91762 D11 3.10427 0.00000 0.00015 0.00001 0.00016 3.10443 D12 -1.22971 0.00001 0.00032 0.00000 0.00033 -1.22938 D13 -1.17812 0.00000 0.00023 -0.00001 0.00021 -1.17791 D14 1.00878 -0.00000 0.00007 0.00005 0.00012 1.00890 D15 2.95798 0.00000 0.00025 0.00004 0.00029 2.95827 D16 3.08850 0.00000 0.00020 -0.00003 0.00018 3.08867 D17 -1.00779 -0.00000 0.00005 0.00004 0.00009 -1.00770 D18 0.94141 0.00000 0.00023 0.00003 0.00026 0.94167 D19 0.93861 0.00000 -0.00002 -0.00005 -0.00006 0.93854 D20 -1.17180 0.00000 -0.00001 -0.00003 -0.00004 -1.17184 D21 3.07798 0.00000 -0.00001 -0.00002 -0.00003 3.07795 D22 -1.16374 0.00000 -0.00004 -0.00002 -0.00005 -1.16380 D23 3.00903 0.00000 -0.00003 -0.00000 -0.00003 3.00900 D24 0.97563 0.00000 -0.00003 0.00001 -0.00002 0.97560 D25 3.06785 -0.00000 -0.00001 -0.00007 -0.00008 3.06777 D26 0.95744 -0.00000 -0.00000 -0.00006 -0.00006 0.95738 D27 -1.07596 -0.00000 -0.00000 -0.00005 -0.00005 -1.07602 D28 -0.95421 -0.00000 0.00006 -0.00004 0.00002 -0.95419 D29 1.15623 -0.00000 0.00007 -0.00005 0.00002 1.15625 D30 -3.07900 0.00000 0.00003 0.00004 0.00007 -3.07893 D31 1.15723 -0.00000 0.00006 -0.00007 -0.00000 1.15722 D32 -3.01551 -0.00000 0.00007 -0.00008 -0.00001 -3.01552 D33 -0.96756 0.00000 0.00003 0.00001 0.00004 -0.96752 D34 -3.09438 -0.00000 0.00007 -0.00007 -0.00001 -3.09439 D35 -0.98394 -0.00000 0.00007 -0.00008 -0.00001 -0.98395 D36 1.06402 0.00000 0.00003 0.00000 0.00003 1.06406 D37 0.93286 -0.00000 0.00009 0.00005 0.00014 0.93300 D38 -1.03546 -0.00000 0.00009 0.00003 0.00012 -1.03533 D39 -3.09944 0.00000 0.00008 -0.00000 0.00008 -3.09936 D40 -1.18826 -0.00000 0.00011 0.00003 0.00014 -1.18812 D41 3.12662 0.00000 0.00011 0.00001 0.00012 3.12673 D42 1.06263 0.00000 0.00010 -0.00002 0.00007 1.06270 D43 3.06807 0.00000 0.00010 0.00004 0.00014 3.06821 D44 1.09976 0.00000 0.00009 0.00002 0.00012 1.09988 D45 -0.96422 0.00000 0.00009 -0.00001 0.00007 -0.96415 D46 -0.91404 -0.00000 -0.00026 -0.00001 -0.00028 -0.91432 D47 -3.10485 -0.00000 -0.00011 -0.00008 -0.00019 -3.10504 D48 1.21290 -0.00001 -0.00031 -0.00005 -0.00037 1.21254 D49 1.09447 0.00000 -0.00025 0.00001 -0.00024 1.09423 D50 -1.09634 0.00000 -0.00010 -0.00006 -0.00016 -1.09649 D51 -3.06177 -0.00001 -0.00030 -0.00003 -0.00033 -3.06211 D52 3.12659 0.00000 -0.00025 0.00005 -0.00020 3.12639 D53 0.93579 0.00000 -0.00010 -0.00002 -0.00011 0.93567 D54 -1.02965 -0.00001 -0.00030 0.00001 -0.00029 -1.02994 D55 1.01350 0.00000 0.00008 0.00013 0.00021 1.01372 D56 3.10420 0.00000 0.00006 0.00016 0.00022 3.10442 D57 -1.08407 0.00000 0.00007 0.00015 0.00023 -1.08384 D58 -3.04030 -0.00000 0.00004 0.00006 0.00011 -3.04019 D59 -0.94960 -0.00000 0.00003 0.00009 0.00011 -0.94949 D60 1.14531 -0.00000 0.00004 0.00008 0.00012 1.14543 D61 -1.04835 -0.00000 0.00006 0.00010 0.00015 -1.04820 D62 1.04234 -0.00000 0.00004 0.00012 0.00016 1.04250 D63 3.13726 0.00000 0.00005 0.00012 0.00017 3.13742 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001095 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-1.462892D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5292 -DE/DX = 0.0 ! ! R3 R(1,20) 1.1017 -DE/DX = 0.0 ! ! R4 R(1,21) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5364 -DE/DX = 0.0 ! ! R6 R(2,18) 1.097 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5373 -DE/DX = 0.0 ! ! R9 R(3,16) 1.1005 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5395 -DE/DX = 0.0 ! ! R12 R(4,14) 1.0979 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5352 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1043 -DE/DX = 0.0 ! ! R16 R(5,10) 1.5318 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R18 R(6,8) 2.0187 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0959 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0968 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6024 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.4439 -DE/DX = 0.0 ! ! A3 A(2,1,21) 111.0368 -DE/DX = 0.0 ! ! A4 A(6,1,20) 106.6595 -DE/DX = 0.0 ! ! A5 A(6,1,21) 109.9631 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.8794 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4002 -DE/DX = 0.0 ! ! A8 A(1,2,18) 108.7635 -DE/DX = 0.0 ! ! A9 A(1,2,19) 109.5676 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.6594 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.4321 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.8986 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.7783 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.2547 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.0881 -DE/DX = 0.0 ! ! A16 A(4,3,16) 109.1531 -DE/DX = 0.0 ! ! A17 A(4,3,17) 110.0083 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.4049 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.0728 -DE/DX = 0.0 ! ! A20 A(3,4,14) 109.7796 -DE/DX = 0.0 ! ! A21 A(3,4,15) 110.1877 -DE/DX = 0.0 ! ! A22 A(5,4,14) 108.7181 -DE/DX = 0.0 ! ! A23 A(5,4,15) 109.1408 -DE/DX = 0.0 ! ! A24 A(14,4,15) 106.7882 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.2546 -DE/DX = 0.0 ! ! A26 A(4,5,9) 107.3494 -DE/DX = 0.0 ! ! A27 A(4,5,10) 112.7205 -DE/DX = 0.0 ! ! A28 A(6,5,9) 103.6672 -DE/DX = 0.0 ! ! A29 A(6,5,10) 113.6153 -DE/DX = 0.0 ! ! A30 A(9,5,10) 107.557 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.7309 -DE/DX = 0.0 ! ! A32 A(1,6,7) 111.2877 -DE/DX = 0.0 ! ! A33 A(1,6,8) 108.6138 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.8747 -DE/DX = 0.0 ! ! A35 A(5,6,8) 110.669 -DE/DX = 0.0 ! ! A36 A(7,6,8) 102.1426 -DE/DX = 0.0 ! ! A37 A(5,10,11) 110.4568 -DE/DX = 0.0 ! ! A38 A(5,10,12) 111.2512 -DE/DX = 0.0 ! ! A39 A(5,10,13) 110.9903 -DE/DX = 0.0 ! ! A40 A(11,10,12) 107.8864 -DE/DX = 0.0 ! ! A41 A(11,10,13) 108.3363 -DE/DX = 0.0 ! ! A42 A(12,10,13) 107.7963 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.7926 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 68.1887 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -175.2879 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 65.6501 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -173.3686 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -56.8452 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -176.5957 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -55.6144 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 60.909 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 52.5618 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.8617 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -70.4572 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -67.5013 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 57.7986 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 169.4796 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 176.9579 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -57.7422 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 53.9389 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 53.7782 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -67.1393 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 176.3553 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -66.6776 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 172.4048 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 55.8994 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 175.7748 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 54.8572 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -61.6482 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.6724 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 66.2471 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -176.4135 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 66.3042 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -172.7763 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -55.4368 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -177.295 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -56.3755 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 60.9639 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 53.4488 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -59.3272 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) -177.5848 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -68.0821 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 179.1419 -DE/DX = 0.0 ! ! D42 D(14,4,5,10) 60.8843 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 175.7877 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 63.0116 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) -55.2459 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -52.3707 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -177.8945 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 69.4943 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 62.7084 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -62.8154 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -175.4266 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) 179.1404 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 53.6165 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -58.9947 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) 58.0695 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 177.8575 -DE/DX = 0.0 ! ! D57 D(4,5,10,13) -62.1127 -DE/DX = 0.0 ! ! D58 D(6,5,10,11) -174.1961 -DE/DX = 0.0 ! ! D59 D(6,5,10,12) -54.4082 -DE/DX = 0.0 ! ! D60 D(6,5,10,13) 65.6217 -DE/DX = 0.0 ! ! D61 D(9,5,10,11) -60.0663 -DE/DX = 0.0 ! ! D62 D(9,5,10,12) 59.7217 -DE/DX = 0.0 ! ! D63 D(9,5,10,13) 179.7516 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007149 -0.013578 -0.004413 2 6 0 0.001708 -0.007627 1.530677 3 6 0 1.430173 0.000309 2.096318 4 6 0 2.266421 1.153106 1.517509 5 6 0 2.282930 1.139712 -0.021886 6 6 0 0.858404 1.111971 -0.593497 7 1 0 0.877688 1.065120 -1.684061 8 35 0 -0.077354 2.869436 -0.260458 9 1 0 2.709921 0.171640 -0.338226 10 6 0 3.160157 2.247159 -0.613795 11 1 0 4.189551 2.156528 -0.248955 12 1 0 3.184834 2.192145 -1.708945 13 1 0 2.782643 3.236322 -0.337020 14 1 0 1.859219 2.114471 1.857141 15 1 0 3.297545 1.096645 1.888931 16 1 0 1.920037 -0.956003 1.858383 17 1 0 1.401667 0.069954 3.190863 18 1 0 -0.537765 0.882046 1.878170 19 1 0 -0.551298 -0.880094 1.899449 20 1 0 0.440561 -0.959680 -0.365940 21 1 0 -1.011858 0.041473 -0.401296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535111 0.000000 3 C 2.537372 1.536399 0.000000 4 C 2.963394 2.544877 1.537294 0.000000 5 C 2.551384 2.988447 2.551906 1.539542 0.000000 6 C 1.529221 2.549420 2.966111 2.537824 1.535181 7 H 2.177762 3.500381 3.966147 3.490898 2.177864 8 Br 2.895594 3.389971 4.007357 3.405911 2.935949 9 H 2.729600 3.295353 2.755742 2.145628 1.104336 10 C 3.927306 4.433804 3.922485 2.556985 1.531770 11 H 4.718225 5.038718 4.214707 2.797441 2.172712 12 H 4.227094 5.046428 4.728954 3.511850 2.183395 13 H 4.286705 4.663164 4.268734 2.836468 2.178255 14 H 3.379961 2.839053 2.170476 1.097900 2.158802 15 H 3.955257 3.494325 2.175326 1.097433 2.163914 16 H 2.831486 2.164900 1.100505 2.164375 2.838860 17 H 3.487326 2.173044 1.097129 2.172816 3.498966 18 H 2.154806 1.096951 2.167448 2.840248 3.410707 19 H 2.165041 1.096817 2.177175 3.495614 3.975424 20 H 1.101661 2.167060 2.821989 3.368235 2.814275 21 H 1.094953 2.182257 3.493320 3.957859 3.493666 6 7 8 9 10 6 C 0.000000 7 H 1.091740 0.000000 8 Br 2.018723 2.488836 0.000000 9 H 2.092248 2.442674 3.879826 0.000000 10 C 2.566540 2.784304 3.315652 2.141595 0.000000 11 H 3.508040 3.770826 4.326066 2.477308 1.095890 12 H 2.797012 2.567825 3.633003 2.487339 1.096809 13 H 2.877732 3.187081 2.884449 3.065545 1.094333 14 H 2.830594 3.821603 2.967239 3.052527 2.795634 15 H 3.480243 4.315434 4.376369 2.482169 2.757933 16 H 3.378653 4.209553 4.807602 2.592409 4.231998 17 H 3.962615 5.002978 4.683611 3.765147 4.723127 18 H 2.848033 3.837514 2.955575 3.995567 4.663480 19 H 3.488605 4.320579 4.353021 4.092540 5.465437 20 H 2.125585 2.455268 3.865422 2.535873 4.212060 21 H 2.163513 2.502743 2.981695 3.724589 4.723972 11 12 13 14 15 11 H 0.000000 12 H 1.772652 0.000000 13 H 1.775698 1.770380 0.000000 14 H 3.141314 3.805293 2.631654 0.000000 15 H 2.547466 3.762650 3.130208 1.762317 0.000000 16 H 4.390833 4.923046 4.810351 3.071076 2.472211 17 H 4.894735 5.629520 4.937503 2.483589 2.518625 18 H 5.338209 5.333057 4.634090 2.695338 3.841325 19 H 6.025974 6.034720 5.749942 3.844450 4.326801 20 H 4.876409 4.389613 4.805478 4.050319 4.180344 21 H 5.617056 4.893624 4.960788 4.200111 4.992943 16 17 18 19 20 16 H 0.000000 17 H 1.759772 0.000000 18 H 3.069138 2.478721 0.000000 19 H 2.472842 2.526740 1.762320 0.000000 20 H 2.671418 3.825535 3.063512 2.474289 0.000000 21 H 3.833682 4.327762 2.475336 2.520879 1.764391 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] 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 -0.781088 -1.216464 1.152237 2 6 0 -1.570051 -1.590093 -0.110500 3 6 0 -2.404025 -0.405249 -0.621534 4 6 0 -1.542616 0.850916 -0.829611 5 6 0 -0.761350 1.233580 0.440579 6 6 0 0.059063 0.047897 0.967702 7 1 0 0.581063 0.314835 1.888655 8 35 0 1.588705 -0.371468 -0.281126 9 1 0 -1.501192 1.414969 1.240135 10 6 0 0.056478 2.517195 0.267924 11 1 0 -0.596020 3.352567 -0.010236 12 1 0 0.572547 2.787781 1.197142 13 1 0 0.814011 2.397336 -0.512680 14 1 0 -0.827553 0.680175 -1.645036 15 1 0 -2.173057 1.696506 -1.132732 16 1 0 -3.199578 -0.181212 0.105112 17 1 0 -2.907126 -0.674853 -1.558495 18 1 0 -0.863247 -1.906277 -0.887518 19 1 0 -2.216664 -2.450311 0.101453 20 1 0 -1.483166 -1.011681 1.976134 21 1 0 -0.143169 -2.045143 1.476693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8154246 1.1401708 0.8675512 ********************************************************************** 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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88618 -61.84795 -56.36790 -56.36437 -56.36432 Alpha occ. eigenvalues -- -10.24234 -10.19989 -10.19281 -10.18205 -10.18142 Alpha occ. eigenvalues -- -10.18015 -10.17484 -8.55814 -6.51099 -6.49939 Alpha occ. eigenvalues -- -6.49924 -2.62671 -2.62351 -2.62339 -2.61414 Alpha occ. eigenvalues -- -2.61414 -0.85066 -0.77207 -0.76644 -0.71779 Alpha occ. eigenvalues -- -0.67475 -0.61209 -0.59208 -0.53968 -0.48599 Alpha occ. eigenvalues -- -0.45599 -0.44468 -0.43597 -0.41734 -0.39255 Alpha occ. eigenvalues -- -0.38464 -0.37365 -0.36066 -0.34259 -0.33607 Alpha occ. eigenvalues -- -0.31714 -0.31067 -0.30758 -0.26374 -0.26117 Alpha virt. eigenvalues -- 0.00541 0.07558 0.10886 0.11924 0.13104 Alpha virt. eigenvalues -- 0.14983 0.15308 0.16035 0.16697 0.17016 Alpha virt. eigenvalues -- 0.17854 0.18385 0.18730 0.19208 0.20170 Alpha virt. eigenvalues -- 0.23821 0.24788 0.25822 0.26363 0.26720 Alpha virt. eigenvalues -- 0.28060 0.33437 0.43714 0.44376 0.46269 Alpha virt. eigenvalues -- 0.47643 0.47815 0.51529 0.51824 0.52318 Alpha virt. eigenvalues -- 0.53572 0.54738 0.56200 0.56810 0.61636 Alpha virt. eigenvalues -- 0.64109 0.65429 0.66509 0.68981 0.69768 Alpha virt. eigenvalues -- 0.70951 0.73508 0.74591 0.76355 0.79809 Alpha virt. eigenvalues -- 0.81868 0.83996 0.85938 0.87772 0.88641 Alpha virt. eigenvalues -- 0.89647 0.90798 0.91883 0.92710 0.92935 Alpha virt. eigenvalues -- 0.94313 0.95886 0.96964 0.97103 0.99441 Alpha virt. eigenvalues -- 1.00094 1.02566 1.09108 1.16222 1.21543 Alpha virt. eigenvalues -- 1.34819 1.39199 1.40327 1.43804 1.47220 Alpha virt. eigenvalues -- 1.52383 1.60795 1.61591 1.69061 1.70268 Alpha virt. eigenvalues -- 1.72560 1.75330 1.80934 1.85930 1.88872 Alpha virt. eigenvalues -- 1.89465 1.91522 1.94845 1.97778 1.99138 Alpha virt. eigenvalues -- 2.01371 2.04442 2.06392 2.10651 2.15439 Alpha virt. eigenvalues -- 2.18851 2.19964 2.24633 2.29474 2.30842 Alpha virt. eigenvalues -- 2.37168 2.38306 2.39747 2.42173 2.44886 Alpha virt. eigenvalues -- 2.52417 2.61190 2.63068 2.70781 2.72117 Alpha virt. eigenvalues -- 2.78489 2.80108 4.11120 4.22579 4.25935 Alpha virt. eigenvalues -- 4.32949 4.54782 4.56098 4.61713 8.69414 Alpha virt. eigenvalues -- 74.03386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.071253 0.378672 -0.045642 -0.015965 -0.035863 0.353335 2 C 0.378672 5.006397 0.381650 -0.040013 -0.017863 -0.037993 3 C -0.045642 0.381650 4.998379 0.371692 -0.033671 -0.012352 4 C -0.015965 -0.040013 0.371692 5.040897 0.384405 -0.041894 5 C -0.035863 -0.017863 -0.033671 0.384405 4.945535 0.353534 6 C 0.353335 -0.037993 -0.012352 -0.041894 0.353534 5.066258 7 H -0.040013 0.004610 -0.000090 0.005382 -0.041377 0.365434 8 Br -0.053095 -0.011109 -0.000744 -0.011233 -0.049763 0.248713 9 H -0.003101 -0.001068 -0.002981 -0.047889 0.364397 -0.048399 10 C 0.004443 0.000199 0.004080 -0.045859 0.377781 -0.045880 11 H -0.000135 0.000003 0.000032 -0.004178 -0.029055 0.004965 12 H 0.000026 0.000004 -0.000166 0.004681 -0.029849 -0.003461 13 H 0.000111 -0.000014 0.000069 -0.005193 -0.031614 -0.007966 14 H -0.000305 -0.003943 -0.036446 0.372651 -0.039613 -0.008964 15 H 0.000030 0.004668 -0.031825 0.366351 -0.034933 0.005531 16 H -0.003440 -0.042548 0.372184 -0.041768 -0.004788 -0.001360 17 H 0.004846 -0.032758 0.369458 -0.031138 0.004304 0.000139 18 H -0.040137 0.376470 -0.037307 -0.003517 -0.000648 -0.006749 19 H -0.033518 0.369262 -0.032710 0.004666 0.000173 0.004851 20 H 0.355915 -0.039140 -0.003796 -0.000584 -0.003534 -0.037522 21 H 0.369397 -0.031306 0.004639 0.000027 0.004732 -0.033144 7 8 9 10 11 12 1 C -0.040013 -0.053095 -0.003101 0.004443 -0.000135 0.000026 2 C 0.004610 -0.011109 -0.001068 0.000199 0.000003 0.000004 3 C -0.000090 -0.000744 -0.002981 0.004080 0.000032 -0.000166 4 C 0.005382 -0.011233 -0.047889 -0.045859 -0.004178 0.004681 5 C -0.041377 -0.049763 0.364397 0.377781 -0.029055 -0.029849 6 C 0.365434 0.248713 -0.048399 -0.045880 0.004965 -0.003461 7 H 0.587852 -0.044100 -0.003188 -0.004377 -0.000105 0.004806 8 Br -0.044100 35.066250 0.005316 -0.012310 0.000332 -0.000011 9 H -0.003188 0.005316 0.639139 -0.043100 -0.003613 -0.003000 10 C -0.004377 -0.012310 -0.043100 5.115077 0.366759 0.366721 11 H -0.000105 0.000332 -0.003613 0.366759 0.577014 -0.030291 12 H 0.004806 -0.000011 -0.003000 0.366721 -0.030291 0.579480 13 H -0.000091 0.012727 0.005318 0.375264 -0.028329 -0.029168 14 H 0.000068 0.012212 0.006247 -0.003980 -0.000223 -0.000023 15 H -0.000144 0.000092 -0.004729 -0.003924 0.004501 -0.000037 16 H -0.000054 0.000051 0.005390 0.000017 -0.000004 0.000001 17 H 0.000013 -0.000019 -0.000037 -0.000135 -0.000003 0.000002 18 H 0.000074 0.012694 0.000112 -0.000023 -0.000000 0.000000 19 H -0.000136 0.000112 -0.000035 0.000005 -0.000000 -0.000000 20 H -0.002772 0.005492 0.004232 -0.000069 -0.000003 -0.000007 21 H -0.002969 -0.001035 -0.000102 -0.000131 0.000002 -0.000003 13 14 15 16 17 18 1 C 0.000111 -0.000305 0.000030 -0.003440 0.004846 -0.040137 2 C -0.000014 -0.003943 0.004668 -0.042548 -0.032758 0.376470 3 C 0.000069 -0.036446 -0.031825 0.372184 0.369458 -0.037307 4 C -0.005193 0.372651 0.366351 -0.041768 -0.031138 -0.003517 5 C -0.031614 -0.039613 -0.034933 -0.004788 0.004304 -0.000648 6 C -0.007966 -0.008964 0.005531 -0.001360 0.000139 -0.006749 7 H -0.000091 0.000068 -0.000144 -0.000054 0.000013 0.000074 8 Br 0.012727 0.012212 0.000092 0.000051 -0.000019 0.012694 9 H 0.005318 0.006247 -0.004729 0.005390 -0.000037 0.000112 10 C 0.375264 -0.003980 -0.003924 0.000017 -0.000135 -0.000023 11 H -0.028329 -0.000223 0.004501 -0.000004 -0.000003 -0.000000 12 H -0.029168 -0.000023 -0.000037 0.000001 0.000002 0.000000 13 H 0.536147 0.003936 -0.000259 0.000004 0.000001 -0.000010 14 H 0.003936 0.575864 -0.035060 0.005481 -0.004067 0.003127 15 H -0.000259 -0.035060 0.605338 -0.004563 -0.002312 -0.000027 16 H 0.000004 0.005481 -0.004563 0.621321 -0.036995 0.005491 17 H 0.000001 -0.004067 -0.002312 -0.036995 0.599196 -0.004145 18 H -0.000010 0.003127 -0.000027 0.005491 -0.004145 0.569657 19 H -0.000000 -0.000026 -0.000154 -0.004660 -0.002104 -0.034407 20 H -0.000008 0.000089 -0.000027 0.004550 -0.000049 0.005692 21 H 0.000002 -0.000026 0.000011 -0.000042 -0.000149 -0.003839 19 20 21 1 C -0.033518 0.355915 0.369397 2 C 0.369262 -0.039140 -0.031306 3 C -0.032710 -0.003796 0.004639 4 C 0.004666 -0.000584 0.000027 5 C 0.000173 -0.003534 0.004732 6 C 0.004851 -0.037522 -0.033144 7 H -0.000136 -0.002772 -0.002969 8 Br 0.000112 0.005492 -0.001035 9 H -0.000035 0.004232 -0.000102 10 C 0.000005 -0.000069 -0.000131 11 H -0.000000 -0.000003 0.000002 12 H -0.000000 -0.000007 -0.000003 13 H -0.000000 -0.000008 0.000002 14 H -0.000026 0.000089 -0.000026 15 H -0.000154 -0.000027 0.000011 16 H -0.004660 0.004550 -0.000042 17 H -0.002104 -0.000049 -0.000149 18 H -0.034407 0.005692 -0.003839 19 H 0.600901 -0.004424 -0.002197 20 H -0.004424 0.610023 -0.032927 21 H -0.002197 -0.032927 0.572475 Mulliken charges: 1 1 C -0.266815 2 C -0.264183 3 C -0.264454 4 C -0.261521 5 C -0.082289 6 C -0.117079 7 H 0.171178 8 Br -0.180570 9 H 0.131092 10 C -0.450558 11 H 0.142330 12 H 0.140295 13 H 0.169072 14 H 0.153002 15 H 0.131472 16 H 0.125731 17 H 0.135952 18 H 0.157493 19 H 0.134402 20 H 0.138868 21 H 0.156582 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028635 2 C 0.027713 3 C -0.002772 4 C 0.022952 5 C 0.048803 6 C 0.054099 8 Br -0.180570 10 C 0.001139 Electronic spatial extent (au): = 1450.1257 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9083 Y= 0.4110 Z= 1.0766 Tot= 2.2293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0588 YY= -62.8060 ZZ= -61.4720 XY= 0.3974 XZ= -0.1710 YZ= 0.0585 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9465 YY= 0.3062 ZZ= 1.6403 XY= 0.3974 XZ= -0.1710 YZ= 0.0585 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.2726 YYY= -12.2880 ZZZ= -6.3246 XYY= 14.3762 XXY= -3.8171 XXZ= -4.4854 XZZ= 17.3138 YZZ= -4.0956 YYZ= -2.3226 XYZ= 0.7667 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -869.2171 YYYY= -679.4881 ZZZZ= -270.2417 XXXY= -20.7182 XXXZ= -23.0214 YYYX= -21.2044 YYYZ= -0.1477 ZZZX= -13.0598 ZZZY= 6.2009 XXYY= -255.2578 XXZZ= -184.5561 YYZZ= -158.3729 XXYZ= 2.7668 YYXZ= -3.9734 ZZXY= -5.2329 N-N= 6.406484712372D+02 E-N=-8.049792869670D+03 KE= 2.827747559550D+03 B after Tr= 0.069626 -0.101905 -0.005808 Rot= 0.999922 0.009695 0.007020 -0.003584 Ang= 1.43 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 Br,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 H,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=1.53511079 B2=1.53639946 B3=1.53729369 B4=1.53954193 B5=1.52922082 B6=1.09173986 B7=2.01872262 B8=1.10433552 B9=1.53177049 B10=1.09588979 B11=1.09680894 B12=1.09433315 B13=1.09790011 B14=1.09743338 B15=1.10050546 B16=1.09712918 B17=1.0969513 B18=1.09681658 B19=1.10166078 B20=1.09495282 A1=111.40017627 A2=111.77829747 A3=112.07283336 A4=112.60235588 A5=111.28765926 A6=108.61378613 A7=103.66719346 A8=113.61525706 A9=110.45681862 A10=111.25123515 A11=110.99025856 A12=109.77958951 A13=110.18771275 A14=109.25474666 A15=110.08807343 A16=108.76352004 A17=109.5676479 A18=109.44392924 A19=111.03682432 D1=53.77824123 D2=-54.67240012 D3=-52.79258282 D4=177.8617356 D5=-70.4571875 D6=62.70844611 D7=179.14035522 D8=-174.19614397 D9=-54.408193 D10=65.62166952 D11=66.24708905 D12=-176.41347372 D13=-67.13932805 D14=176.35532729 D15=68.18871038 D16=-175.28787252 D17=65.65011627 D18=-176.5957061 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-9\FOpt\RB3LYP\6-31G(d)\C7H13Br1\BESSELMAN\26-Jul-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H13Br R,S-1-brom o-2-methylcyclohexane\\0,1\C,0.0071489922,-0.0135779455,-0.0044127345\ C,0.0017081702,-0.0076273349,1.5306768822\C,1.4301726708,0.0003090261, 2.0963176563\C,2.2664208183,1.1531061648,1.5175088123\C,2.2829298798,1 .1397122275,-0.0218863331\C,0.8584044232,1.1119707811,-0.5934972632\H, 0.877688398,1.0651200724,-1.6840609068\Br,-0.077353764,2.8694355226,-0 .2604577393\H,2.7099214183,0.1716395959,-0.3382256068\C,3.1601566786,2 .2471589276,-0.6137949146\H,4.1895508607,2.1565275662,-0.2489552208\H, 3.1848340607,2.1921447128,-1.7089452729\H,2.7826425051,3.2363220438,-0 .3370198895\H,1.8592189685,2.1144705591,1.857140679\H,3.2975452537,1.0 966451334,1.8889311804\H,1.9200367477,-0.9560030152,1.8583833456\H,1.4 016671939,0.0699543129,3.190862958\H,-0.5377653179,0.8820464188,1.8781 695067\H,-0.5512982555,-0.8800936075,1.8994492995\H,0.4405605242,-0.95 96800505,-0.3659396688\H,-1.0118576845,0.0414733289,-0.4012961317\\Ver sion=ES64L-G16RevC.01\State=1-A\HF=-2846.3058116\RMSD=6.928e-09\RMSF=5 .439e-06\Dipole=0.4241584,-0.7676645,0.0025646\Quadrupole=-0.2310674,- 0.197399,0.4284664,0.6337923,-0.4967626,1.0656412\PG=C01 [X(C7H13Br1)] \\@ The archive entry for this job was punched. LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 24 minutes 46.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 5.9 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 10:56:10 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-13362/510025/Gau-12867.chk" --------------------------------------- C7H13Br R,S-1-bromo-2-methylcyclohexane --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0071489922,-0.0135779455,-0.0044127345 C,0,0.0017081702,-0.0076273349,1.5306768822 C,0,1.4301726708,0.0003090261,2.0963176563 C,0,2.2664208183,1.1531061648,1.5175088123 C,0,2.2829298798,1.1397122275,-0.0218863331 C,0,0.8584044232,1.1119707811,-0.5934972632 H,0,0.877688398,1.0651200724,-1.6840609068 Br,0,-0.077353764,2.8694355226,-0.2604577393 H,0,2.7099214183,0.1716395959,-0.3382256068 C,0,3.1601566786,2.2471589276,-0.6137949146 H,0,4.1895508607,2.1565275662,-0.2489552208 H,0,3.1848340607,2.1921447128,-1.7089452729 H,0,2.7826425051,3.2363220438,-0.3370198895 H,0,1.8592189685,2.1144705591,1.857140679 H,0,3.2975452537,1.0966451334,1.8889311804 H,0,1.9200367477,-0.9560030152,1.8583833456 H,0,1.4016671939,0.0699543129,3.190862958 H,0,-0.5377653179,0.8820464188,1.8781695067 H,0,-0.5512982555,-0.8800936075,1.8994492995 H,0,0.4405605242,-0.9596800505,-0.3659396688 H,0,-1.0118576845,0.0414733289,-0.4012961317 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5292 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.1017 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5364 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.097 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.0968 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5373 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.1005 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0971 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5395 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.0979 calculate D2E/DX2 analytically ! ! R13 R(4,15) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5352 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.1043 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.5318 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0917 calculate D2E/DX2 analytically ! ! R18 R(6,8) 2.0187 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0959 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.0968 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.0943 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.6024 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.4439 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 111.0368 calculate D2E/DX2 analytically ! ! A4 A(6,1,20) 106.6595 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 109.9631 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.8794 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.4002 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 108.7635 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 109.5676 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 109.6594 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 110.4321 calculate D2E/DX2 analytically ! ! A12 A(18,2,19) 106.8986 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.7783 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 109.2547 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 110.0881 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 109.1531 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 110.0083 calculate D2E/DX2 analytically ! ! A18 A(16,3,17) 106.4049 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.0728 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 109.7796 calculate D2E/DX2 analytically ! ! A21 A(3,4,15) 110.1877 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 108.7181 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 109.1408 calculate D2E/DX2 analytically ! ! A24 A(14,4,15) 106.7882 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.2546 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 107.3494 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 112.7205 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 103.6672 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 113.6153 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 107.557 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 112.7309 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 111.2877 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 108.6138 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 110.8747 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 110.669 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 102.1426 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 110.4568 calculate D2E/DX2 analytically ! ! A38 A(5,10,12) 111.2512 calculate D2E/DX2 analytically ! ! A39 A(5,10,13) 110.9903 calculate D2E/DX2 analytically ! ! A40 A(11,10,12) 107.8864 calculate D2E/DX2 analytically ! ! A41 A(11,10,13) 108.3363 calculate D2E/DX2 analytically ! ! A42 A(12,10,13) 107.7963 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -52.7926 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,18) 68.1887 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) -175.2879 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 65.6501 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,18) -173.3686 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) -56.8452 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -176.5957 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,18) -55.6144 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,19) 60.909 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 52.5618 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 177.8617 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -70.4572 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) -67.5013 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) 57.7986 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,8) 169.4796 calculate D2E/DX2 analytically ! ! D16 D(21,1,6,5) 176.9579 calculate D2E/DX2 analytically ! ! D17 D(21,1,6,7) -57.7422 calculate D2E/DX2 analytically ! ! D18 D(21,1,6,8) 53.9389 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 53.7782 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,16) -67.1393 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,17) 176.3553 calculate D2E/DX2 analytically ! ! D22 D(18,2,3,4) -66.6776 calculate D2E/DX2 analytically ! ! D23 D(18,2,3,16) 172.4048 calculate D2E/DX2 analytically ! ! D24 D(18,2,3,17) 55.8994 calculate D2E/DX2 analytically ! ! D25 D(19,2,3,4) 175.7748 calculate D2E/DX2 analytically ! ! D26 D(19,2,3,16) 54.8572 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,17) -61.6482 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -54.6724 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,14) 66.2471 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,15) -176.4135 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 66.3042 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,14) -172.7763 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,15) -55.4368 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,5) -177.295 calculate D2E/DX2 analytically ! ! D35 D(17,3,4,14) -56.3755 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,15) 60.9639 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 53.4488 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -59.3272 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) -177.5848 calculate D2E/DX2 analytically ! ! D40 D(14,4,5,6) -68.0821 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,9) 179.1419 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,10) 60.8843 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,6) 175.7877 calculate D2E/DX2 analytically ! ! D44 D(15,4,5,9) 63.0116 calculate D2E/DX2 analytically ! ! D45 D(15,4,5,10) -55.2459 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -52.3707 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -177.8945 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 69.4943 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 62.7084 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -62.8154 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -175.4266 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) 179.1404 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) 53.6165 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) -58.9947 calculate D2E/DX2 analytically ! ! D55 D(4,5,10,11) 58.0695 calculate D2E/DX2 analytically ! ! D56 D(4,5,10,12) 177.8575 calculate D2E/DX2 analytically ! ! D57 D(4,5,10,13) -62.1127 calculate D2E/DX2 analytically ! ! D58 D(6,5,10,11) -174.1961 calculate D2E/DX2 analytically ! ! D59 D(6,5,10,12) -54.4082 calculate D2E/DX2 analytically ! ! D60 D(6,5,10,13) 65.6217 calculate D2E/DX2 analytically ! ! D61 D(9,5,10,11) -60.0663 calculate D2E/DX2 analytically ! ! D62 D(9,5,10,12) 59.7217 calculate D2E/DX2 analytically ! ! D63 D(9,5,10,13) 179.7516 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 0.007149 -0.013578 -0.004413 2 6 0 0.001708 -0.007627 1.530677 3 6 0 1.430173 0.000309 2.096318 4 6 0 2.266421 1.153106 1.517509 5 6 0 2.282930 1.139712 -0.021886 6 6 0 0.858404 1.111971 -0.593497 7 1 0 0.877688 1.065120 -1.684061 8 35 0 -0.077354 2.869436 -0.260458 9 1 0 2.709921 0.171640 -0.338226 10 6 0 3.160157 2.247159 -0.613795 11 1 0 4.189551 2.156528 -0.248955 12 1 0 3.184834 2.192145 -1.708945 13 1 0 2.782643 3.236322 -0.337020 14 1 0 1.859219 2.114471 1.857141 15 1 0 3.297545 1.096645 1.888931 16 1 0 1.920037 -0.956003 1.858383 17 1 0 1.401667 0.069954 3.190863 18 1 0 -0.537765 0.882046 1.878170 19 1 0 -0.551298 -0.880094 1.899449 20 1 0 0.440561 -0.959680 -0.365940 21 1 0 -1.011858 0.041473 -0.401296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535111 0.000000 3 C 2.537372 1.536399 0.000000 4 C 2.963394 2.544877 1.537294 0.000000 5 C 2.551384 2.988447 2.551906 1.539542 0.000000 6 C 1.529221 2.549420 2.966111 2.537824 1.535181 7 H 2.177762 3.500381 3.966147 3.490898 2.177864 8 Br 2.895594 3.389971 4.007357 3.405911 2.935949 9 H 2.729600 3.295353 2.755742 2.145628 1.104336 10 C 3.927306 4.433804 3.922485 2.556985 1.531770 11 H 4.718225 5.038718 4.214707 2.797441 2.172712 12 H 4.227094 5.046428 4.728954 3.511850 2.183395 13 H 4.286705 4.663164 4.268734 2.836468 2.178255 14 H 3.379961 2.839053 2.170476 1.097900 2.158802 15 H 3.955257 3.494325 2.175326 1.097433 2.163914 16 H 2.831486 2.164900 1.100505 2.164375 2.838860 17 H 3.487326 2.173044 1.097129 2.172816 3.498966 18 H 2.154806 1.096951 2.167448 2.840248 3.410707 19 H 2.165041 1.096817 2.177175 3.495614 3.975424 20 H 1.101661 2.167060 2.821989 3.368235 2.814275 21 H 1.094953 2.182257 3.493320 3.957859 3.493666 6 7 8 9 10 6 C 0.000000 7 H 1.091740 0.000000 8 Br 2.018723 2.488836 0.000000 9 H 2.092248 2.442674 3.879826 0.000000 10 C 2.566540 2.784304 3.315652 2.141595 0.000000 11 H 3.508040 3.770826 4.326066 2.477308 1.095890 12 H 2.797012 2.567825 3.633003 2.487339 1.096809 13 H 2.877732 3.187081 2.884449 3.065545 1.094333 14 H 2.830594 3.821603 2.967239 3.052527 2.795634 15 H 3.480243 4.315434 4.376369 2.482169 2.757933 16 H 3.378653 4.209553 4.807602 2.592409 4.231998 17 H 3.962615 5.002978 4.683611 3.765147 4.723127 18 H 2.848033 3.837514 2.955575 3.995567 4.663480 19 H 3.488605 4.320579 4.353021 4.092540 5.465437 20 H 2.125585 2.455268 3.865422 2.535873 4.212060 21 H 2.163513 2.502743 2.981695 3.724589 4.723972 11 12 13 14 15 11 H 0.000000 12 H 1.772652 0.000000 13 H 1.775698 1.770380 0.000000 14 H 3.141314 3.805293 2.631654 0.000000 15 H 2.547466 3.762650 3.130208 1.762317 0.000000 16 H 4.390833 4.923046 4.810351 3.071076 2.472211 17 H 4.894735 5.629520 4.937503 2.483589 2.518625 18 H 5.338209 5.333057 4.634090 2.695338 3.841325 19 H 6.025974 6.034720 5.749942 3.844450 4.326801 20 H 4.876409 4.389613 4.805478 4.050319 4.180344 21 H 5.617056 4.893624 4.960788 4.200111 4.992943 16 17 18 19 20 16 H 0.000000 17 H 1.759772 0.000000 18 H 3.069138 2.478721 0.000000 19 H 2.472842 2.526740 1.762320 0.000000 20 H 2.671418 3.825535 3.063512 2.474289 0.000000 21 H 3.833682 4.327762 2.475336 2.520879 1.764391 21 21 H 0.000000 Stoichiometry C7H13Br Framework group C1[X(C7H13Br)] 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 -0.781088 -1.216464 1.152237 2 6 0 -1.570051 -1.590093 -0.110500 3 6 0 -2.404025 -0.405249 -0.621534 4 6 0 -1.542616 0.850916 -0.829611 5 6 0 -0.761350 1.233580 0.440579 6 6 0 0.059063 0.047897 0.967702 7 1 0 0.581063 0.314835 1.888655 8 35 0 1.588705 -0.371468 -0.281126 9 1 0 -1.501192 1.414969 1.240135 10 6 0 0.056478 2.517195 0.267924 11 1 0 -0.596020 3.352567 -0.010236 12 1 0 0.572547 2.787781 1.197142 13 1 0 0.814011 2.397336 -0.512680 14 1 0 -0.827553 0.680175 -1.645036 15 1 0 -2.173057 1.696506 -1.132732 16 1 0 -3.199578 -0.181212 0.105112 17 1 0 -2.907126 -0.674853 -1.558495 18 1 0 -0.863247 -1.906277 -0.887518 19 1 0 -2.216664 -2.450311 0.101453 20 1 0 -1.483166 -1.011681 1.976134 21 1 0 -0.143169 -2.045143 1.476693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8154246 1.1401708 0.8675512 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 331 primitive gaussians, 161 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 640.6484712372 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= 161 RedAO= T EigKep= 7.35D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/510025/Gau-12867.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) = -2846.30581161 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 161 NBasis= 161 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 161 NOA= 45 NOB= 45 NVA= 116 NVB= 116 **** Warning!!: The largest alpha MO coefficient is 0.19783096D+02 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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=96892841. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.91D-15 1.52D-09 XBig12= 7.08D+01 3.99D+00. AX will form 63 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 63 vectors produced by pass 1 Test12= 7.91D-15 1.52D-09 XBig12= 4.42D+00 4.44D-01. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 63 vectors produced by pass 2 Test12= 7.91D-15 1.52D-09 XBig12= 1.21D-01 4.70D-02. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 63 vectors produced by pass 3 Test12= 7.91D-15 1.52D-09 XBig12= 2.42D-04 1.88D-03. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 63 vectors produced by pass 4 Test12= 7.91D-15 1.52D-09 XBig12= 2.36D-07 4.46D-05. CalDSu: requested number of processors reduced to: 8 ShMem 1 Linda. 30 vectors produced by pass 5 Test12= 7.91D-15 1.52D-09 XBig12= 1.50D-10 1.72D-06. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 3 vectors produced by pass 6 Test12= 7.91D-15 1.52D-09 XBig12= 1.02D-13 3.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 348 with 66 vectors. Isotropic polarizability for W= 0.000000 87.34 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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88618 -61.84795 -56.36790 -56.36437 -56.36432 Alpha occ. eigenvalues -- -10.24234 -10.19989 -10.19281 -10.18205 -10.18142 Alpha occ. eigenvalues -- -10.18015 -10.17484 -8.55814 -6.51099 -6.49939 Alpha occ. eigenvalues -- -6.49924 -2.62671 -2.62351 -2.62339 -2.61414 Alpha occ. eigenvalues -- -2.61414 -0.85066 -0.77207 -0.76644 -0.71779 Alpha occ. eigenvalues -- -0.67475 -0.61209 -0.59208 -0.53968 -0.48599 Alpha occ. eigenvalues -- -0.45599 -0.44468 -0.43597 -0.41734 -0.39255 Alpha occ. eigenvalues -- -0.38464 -0.37365 -0.36066 -0.34259 -0.33607 Alpha occ. eigenvalues -- -0.31714 -0.31067 -0.30758 -0.26373 -0.26117 Alpha virt. eigenvalues -- 0.00541 0.07558 0.10886 0.11924 0.13104 Alpha virt. eigenvalues -- 0.14983 0.15308 0.16035 0.16697 0.17016 Alpha virt. eigenvalues -- 0.17854 0.18385 0.18730 0.19208 0.20170 Alpha virt. eigenvalues -- 0.23821 0.24788 0.25822 0.26363 0.26720 Alpha virt. eigenvalues -- 0.28060 0.33437 0.43714 0.44376 0.46269 Alpha virt. eigenvalues -- 0.47643 0.47815 0.51529 0.51824 0.52318 Alpha virt. eigenvalues -- 0.53572 0.54738 0.56200 0.56810 0.61636 Alpha virt. eigenvalues -- 0.64109 0.65429 0.66509 0.68981 0.69768 Alpha virt. eigenvalues -- 0.70951 0.73508 0.74591 0.76355 0.79809 Alpha virt. eigenvalues -- 0.81868 0.83996 0.85938 0.87772 0.88641 Alpha virt. eigenvalues -- 0.89647 0.90798 0.91883 0.92710 0.92935 Alpha virt. eigenvalues -- 0.94313 0.95886 0.96964 0.97103 0.99441 Alpha virt. eigenvalues -- 1.00094 1.02566 1.09108 1.16222 1.21543 Alpha virt. eigenvalues -- 1.34819 1.39199 1.40327 1.43804 1.47220 Alpha virt. eigenvalues -- 1.52383 1.60795 1.61591 1.69061 1.70268 Alpha virt. eigenvalues -- 1.72560 1.75330 1.80934 1.85930 1.88872 Alpha virt. eigenvalues -- 1.89465 1.91522 1.94845 1.97778 1.99138 Alpha virt. eigenvalues -- 2.01371 2.04442 2.06392 2.10651 2.15439 Alpha virt. eigenvalues -- 2.18851 2.19964 2.24633 2.29474 2.30842 Alpha virt. eigenvalues -- 2.37168 2.38306 2.39747 2.42173 2.44886 Alpha virt. eigenvalues -- 2.52417 2.61190 2.63068 2.70781 2.72117 Alpha virt. eigenvalues -- 2.78489 2.80108 4.11120 4.22579 4.25935 Alpha virt. eigenvalues -- 4.32949 4.54782 4.56098 4.61713 8.69414 Alpha virt. eigenvalues -- 74.03386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.071254 0.378671 -0.045642 -0.015965 -0.035863 0.353335 2 C 0.378671 5.006397 0.381650 -0.040013 -0.017863 -0.037993 3 C -0.045642 0.381650 4.998378 0.371692 -0.033671 -0.012352 4 C -0.015965 -0.040013 0.371692 5.040898 0.384405 -0.041894 5 C -0.035863 -0.017863 -0.033671 0.384405 4.945533 0.353534 6 C 0.353335 -0.037993 -0.012352 -0.041894 0.353534 5.066258 7 H -0.040013 0.004610 -0.000090 0.005382 -0.041377 0.365434 8 Br -0.053095 -0.011109 -0.000744 -0.011233 -0.049763 0.248713 9 H -0.003101 -0.001068 -0.002981 -0.047889 0.364397 -0.048399 10 C 0.004443 0.000199 0.004080 -0.045859 0.377781 -0.045880 11 H -0.000135 0.000003 0.000032 -0.004178 -0.029055 0.004965 12 H 0.000026 0.000004 -0.000166 0.004681 -0.029849 -0.003461 13 H 0.000111 -0.000014 0.000069 -0.005193 -0.031614 -0.007966 14 H -0.000305 -0.003943 -0.036446 0.372651 -0.039613 -0.008964 15 H 0.000030 0.004668 -0.031825 0.366351 -0.034933 0.005531 16 H -0.003440 -0.042548 0.372184 -0.041768 -0.004788 -0.001360 17 H 0.004846 -0.032758 0.369458 -0.031138 0.004304 0.000139 18 H -0.040137 0.376470 -0.037307 -0.003517 -0.000648 -0.006749 19 H -0.033518 0.369262 -0.032710 0.004666 0.000173 0.004851 20 H 0.355915 -0.039140 -0.003796 -0.000584 -0.003534 -0.037522 21 H 0.369397 -0.031306 0.004639 0.000027 0.004732 -0.033144 7 8 9 10 11 12 1 C -0.040013 -0.053095 -0.003101 0.004443 -0.000135 0.000026 2 C 0.004610 -0.011109 -0.001068 0.000199 0.000003 0.000004 3 C -0.000090 -0.000744 -0.002981 0.004080 0.000032 -0.000166 4 C 0.005382 -0.011233 -0.047889 -0.045859 -0.004178 0.004681 5 C -0.041377 -0.049763 0.364397 0.377781 -0.029055 -0.029849 6 C 0.365434 0.248713 -0.048399 -0.045880 0.004965 -0.003461 7 H 0.587852 -0.044100 -0.003188 -0.004377 -0.000105 0.004806 8 Br -0.044100 35.066249 0.005316 -0.012310 0.000332 -0.000011 9 H -0.003188 0.005316 0.639140 -0.043100 -0.003613 -0.003000 10 C -0.004377 -0.012310 -0.043100 5.115077 0.366759 0.366721 11 H -0.000105 0.000332 -0.003613 0.366759 0.577014 -0.030291 12 H 0.004806 -0.000011 -0.003000 0.366721 -0.030291 0.579480 13 H -0.000091 0.012727 0.005318 0.375264 -0.028329 -0.029168 14 H 0.000068 0.012212 0.006247 -0.003980 -0.000223 -0.000023 15 H -0.000144 0.000092 -0.004729 -0.003924 0.004501 -0.000037 16 H -0.000054 0.000051 0.005390 0.000017 -0.000004 0.000001 17 H 0.000013 -0.000019 -0.000037 -0.000135 -0.000003 0.000002 18 H 0.000074 0.012694 0.000112 -0.000023 -0.000000 0.000000 19 H -0.000136 0.000112 -0.000035 0.000005 -0.000000 -0.000000 20 H -0.002772 0.005492 0.004232 -0.000069 -0.000003 -0.000007 21 H -0.002969 -0.001035 -0.000102 -0.000131 0.000002 -0.000003 13 14 15 16 17 18 1 C 0.000111 -0.000305 0.000030 -0.003440 0.004846 -0.040137 2 C -0.000014 -0.003943 0.004668 -0.042548 -0.032758 0.376470 3 C 0.000069 -0.036446 -0.031825 0.372184 0.369458 -0.037307 4 C -0.005193 0.372651 0.366351 -0.041768 -0.031138 -0.003517 5 C -0.031614 -0.039613 -0.034933 -0.004788 0.004304 -0.000648 6 C -0.007966 -0.008964 0.005531 -0.001360 0.000139 -0.006749 7 H -0.000091 0.000068 -0.000144 -0.000054 0.000013 0.000074 8 Br 0.012727 0.012212 0.000092 0.000051 -0.000019 0.012694 9 H 0.005318 0.006247 -0.004729 0.005390 -0.000037 0.000112 10 C 0.375264 -0.003980 -0.003924 0.000017 -0.000135 -0.000023 11 H -0.028329 -0.000223 0.004501 -0.000004 -0.000003 -0.000000 12 H -0.029168 -0.000023 -0.000037 0.000001 0.000002 0.000000 13 H 0.536147 0.003936 -0.000259 0.000004 0.000001 -0.000010 14 H 0.003936 0.575864 -0.035060 0.005481 -0.004067 0.003127 15 H -0.000259 -0.035060 0.605338 -0.004563 -0.002312 -0.000027 16 H 0.000004 0.005481 -0.004563 0.621321 -0.036995 0.005491 17 H 0.000001 -0.004067 -0.002312 -0.036995 0.599196 -0.004145 18 H -0.000010 0.003127 -0.000027 0.005491 -0.004145 0.569657 19 H -0.000000 -0.000026 -0.000154 -0.004660 -0.002104 -0.034407 20 H -0.000008 0.000089 -0.000027 0.004550 -0.000049 0.005692 21 H 0.000002 -0.000026 0.000011 -0.000042 -0.000149 -0.003839 19 20 21 1 C -0.033518 0.355915 0.369397 2 C 0.369262 -0.039140 -0.031306 3 C -0.032710 -0.003796 0.004639 4 C 0.004666 -0.000584 0.000027 5 C 0.000173 -0.003534 0.004732 6 C 0.004851 -0.037522 -0.033144 7 H -0.000136 -0.002772 -0.002969 8 Br 0.000112 0.005492 -0.001035 9 H -0.000035 0.004232 -0.000102 10 C 0.000005 -0.000069 -0.000131 11 H -0.000000 -0.000003 0.000002 12 H -0.000000 -0.000007 -0.000003 13 H -0.000000 -0.000008 0.000002 14 H -0.000026 0.000089 -0.000026 15 H -0.000154 -0.000027 0.000011 16 H -0.004660 0.004550 -0.000042 17 H -0.002104 -0.000049 -0.000149 18 H -0.034407 0.005692 -0.003839 19 H 0.600901 -0.004424 -0.002197 20 H -0.004424 0.610023 -0.032927 21 H -0.002197 -0.032927 0.572475 Mulliken charges: 1 1 C -0.266815 2 C -0.264182 3 C -0.264454 4 C -0.261521 5 C -0.082288 6 C -0.117079 7 H 0.171178 8 Br -0.180570 9 H 0.131091 10 C -0.450558 11 H 0.142330 12 H 0.140295 13 H 0.169072 14 H 0.153002 15 H 0.131471 16 H 0.125731 17 H 0.135952 18 H 0.157494 19 H 0.134402 20 H 0.138868 21 H 0.156582 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028634 2 C 0.027713 3 C -0.002771 4 C 0.022952 5 C 0.048804 6 C 0.054099 8 Br -0.180570 10 C 0.001139 APT charges: 1 1 C 0.036624 2 C 0.093835 3 C 0.128872 4 C 0.076714 5 C 0.046101 6 C 0.404265 7 H -0.073006 8 Br -0.333214 9 H -0.070356 10 C 0.058569 11 H -0.026042 12 H -0.031724 13 H 0.011264 14 H -0.015055 15 H -0.050559 16 H -0.054059 17 H -0.058520 18 H -0.015140 19 H -0.051898 20 H -0.047605 21 H -0.029068 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040049 2 C 0.026797 3 C 0.016293 4 C 0.011101 5 C -0.024255 6 C 0.331259 8 Br -0.333214 10 C 0.012068 Electronic spatial extent (au): = 1450.1257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9083 Y= 0.4110 Z= 1.0766 Tot= 2.2292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0588 YY= -62.8060 ZZ= -61.4720 XY= 0.3974 XZ= -0.1710 YZ= 0.0585 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9465 YY= 0.3062 ZZ= 1.6403 XY= 0.3974 XZ= -0.1710 YZ= 0.0585 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.2727 YYY= -12.2881 ZZZ= -6.3246 XYY= 14.3762 XXY= -3.8171 XXZ= -4.4854 XZZ= 17.3139 YZZ= -4.0956 YYZ= -2.3226 XYZ= 0.7667 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -869.2172 YYYY= -679.4882 ZZZZ= -270.2418 XXXY= -20.7182 XXXZ= -23.0214 YYYX= -21.2044 YYYZ= -0.1478 ZZZX= -13.0598 ZZZY= 6.2009 XXYY= -255.2579 XXZZ= -184.5561 YYZZ= -158.3729 XXYZ= 2.7668 YYXZ= -3.9734 ZZXY= -5.2329 N-N= 6.406484712372D+02 E-N=-8.049792856244D+03 KE= 2.827747556301D+03 Exact polarizability: 95.279 -0.296 87.978 -3.109 0.453 78.752 Approx polarizability: 138.299 -6.044 118.397 -14.841 3.603 125.190 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 --- -7.6513 -5.9877 -0.0143 -0.0139 -0.0073 4.2363 Low frequencies --- 111.5247 173.2797 182.1763 Diagonal vibrational polarizability: 5.3606021 1.4662575 1.8153818 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 -- 111.5243 173.2795 182.1762 Red. masses -- 3.6237 2.7329 3.8233 Frc consts -- 0.0266 0.0483 0.0748 IR Inten -- 0.3011 0.4282 0.5547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.12 0.02 -0.01 -0.01 -0.05 -0.08 0.03 2 6 -0.12 0.02 -0.08 0.19 -0.02 -0.10 -0.13 -0.07 0.08 3 6 -0.19 0.05 0.13 0.08 -0.06 -0.02 0.01 -0.00 -0.01 4 6 -0.17 0.02 0.05 -0.06 0.06 0.09 0.15 -0.10 -0.06 5 6 -0.01 -0.02 -0.03 0.03 0.04 0.05 0.06 -0.07 -0.02 6 6 -0.02 -0.05 -0.06 -0.01 0.01 0.05 -0.03 -0.10 0.04 7 1 -0.08 -0.07 -0.02 -0.01 -0.00 0.05 -0.04 -0.12 0.06 8 35 0.08 0.02 0.05 -0.07 0.01 0.02 -0.04 0.10 -0.01 9 1 0.08 0.04 0.04 0.10 0.15 0.09 0.02 0.03 -0.08 10 6 0.04 -0.07 -0.16 0.14 -0.05 -0.13 0.21 -0.16 -0.02 11 1 0.04 -0.03 -0.04 0.18 0.02 -0.02 0.30 -0.06 0.08 12 1 0.23 -0.11 -0.25 0.36 -0.09 -0.24 0.32 -0.28 -0.05 13 1 -0.11 -0.11 -0.30 -0.03 -0.16 -0.28 0.13 -0.21 -0.08 14 1 -0.26 -0.01 -0.03 -0.11 0.22 0.02 0.21 -0.26 0.02 15 1 -0.16 0.05 0.13 -0.17 0.02 0.23 0.26 -0.07 -0.21 16 1 -0.06 0.03 0.27 0.04 -0.22 -0.01 0.02 0.13 -0.04 17 1 -0.36 0.12 0.19 0.12 -0.02 -0.05 0.00 -0.01 -0.00 18 1 -0.18 0.12 -0.19 0.29 0.15 -0.08 -0.19 -0.22 0.08 19 1 -0.07 -0.02 -0.10 0.28 -0.12 -0.24 -0.24 0.03 0.16 20 1 0.04 -0.15 -0.05 -0.08 -0.05 -0.09 -0.00 -0.07 0.07 21 1 0.02 -0.09 -0.23 0.03 0.02 0.06 -0.06 -0.11 0.00 4 5 6 A A A Frequencies -- 227.0234 270.4193 315.3396 Red. masses -- 1.0832 2.2403 2.3009 Frc consts -- 0.0329 0.0965 0.1348 IR Inten -- 0.2799 1.0630 0.4014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 -0.13 0.06 0.08 0.00 0.06 0.02 2 6 -0.02 0.00 0.02 -0.06 -0.02 0.06 0.07 -0.01 0.01 3 6 0.01 -0.00 -0.04 -0.01 -0.06 -0.12 -0.04 -0.06 0.06 4 6 0.01 0.00 -0.00 -0.11 0.05 0.08 -0.11 -0.01 -0.11 5 6 -0.00 -0.00 0.01 -0.02 -0.01 0.06 -0.05 0.02 -0.13 6 6 0.01 0.00 -0.01 -0.02 -0.02 0.01 -0.06 0.06 -0.07 7 1 0.01 0.01 -0.01 0.02 -0.04 -0.01 -0.07 0.16 -0.09 8 35 0.01 -0.01 -0.00 0.05 0.01 -0.03 0.01 -0.00 0.00 9 1 0.00 -0.03 0.02 0.04 0.01 0.11 -0.08 0.01 -0.15 10 6 -0.04 0.02 0.01 0.04 -0.07 0.00 0.12 -0.05 0.16 11 1 -0.14 0.12 0.56 0.12 -0.06 -0.18 0.31 0.15 0.32 12 1 0.40 -0.28 -0.15 -0.05 0.02 0.03 0.08 -0.39 0.28 13 1 -0.40 0.22 -0.37 0.13 -0.20 0.10 0.19 0.01 0.21 14 1 0.02 0.02 0.01 -0.14 0.25 0.01 -0.18 -0.01 -0.17 15 1 0.01 0.00 -0.01 -0.21 0.04 0.25 -0.18 -0.05 -0.08 16 1 -0.04 -0.00 -0.09 -0.22 -0.16 -0.33 0.06 -0.06 0.16 17 1 0.07 -0.02 -0.07 0.25 -0.09 -0.26 -0.16 -0.12 0.14 18 1 -0.01 -0.04 0.05 0.00 -0.11 0.15 0.11 0.08 0.01 19 1 -0.04 0.02 0.05 -0.09 0.01 0.08 0.14 -0.07 -0.02 20 1 -0.02 0.06 0.01 -0.17 0.25 -0.01 -0.04 0.10 -0.02 21 1 -0.04 0.02 0.05 -0.25 0.03 0.24 0.02 0.11 0.10 7 8 9 A A A Frequencies -- 356.2175 416.8217 452.6332 Red. masses -- 1.8111 3.3223 2.7443 Frc consts -- 0.1354 0.3401 0.3313 IR Inten -- 0.3232 0.2291 7.7503 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.05 -0.05 0.09 0.01 0.12 -0.01 0.03 0.01 2 6 -0.06 -0.03 0.08 0.08 0.24 0.05 0.01 0.02 0.01 3 6 0.03 -0.01 -0.08 -0.05 0.12 -0.06 0.01 0.01 -0.00 4 6 -0.06 0.07 -0.01 -0.02 0.03 -0.08 -0.04 0.04 -0.04 5 6 -0.02 0.03 -0.02 -0.10 -0.14 0.00 0.18 -0.14 -0.11 6 6 0.02 0.03 -0.05 0.03 -0.01 0.08 0.19 -0.12 -0.11 7 1 -0.01 0.07 -0.05 0.06 0.15 0.02 0.11 -0.07 -0.08 8 35 -0.02 -0.01 0.02 0.00 -0.00 -0.01 -0.04 0.02 0.03 9 1 0.01 0.02 0.01 -0.14 -0.18 -0.03 0.21 -0.24 -0.06 10 6 0.03 0.01 0.01 -0.08 -0.23 -0.02 -0.03 -0.00 0.00 11 1 0.09 0.05 0.00 -0.02 -0.20 -0.06 -0.23 -0.14 0.05 12 1 0.03 -0.03 0.02 -0.04 -0.22 -0.05 -0.16 0.05 0.06 13 1 0.05 -0.02 0.03 -0.11 -0.33 -0.03 0.04 0.26 0.03 14 1 -0.10 0.23 -0.07 0.01 0.00 -0.04 -0.27 0.24 -0.29 15 1 -0.17 0.04 0.12 0.09 0.13 -0.05 -0.15 0.08 0.33 16 1 -0.11 -0.02 -0.23 -0.11 0.16 -0.15 0.06 0.02 0.05 17 1 0.20 -0.08 -0.15 0.05 -0.05 -0.06 -0.06 -0.01 0.04 18 1 -0.21 -0.28 0.04 0.17 0.43 0.05 0.00 -0.03 0.02 19 1 -0.19 0.12 0.28 0.19 0.11 -0.14 -0.02 0.04 0.03 20 1 0.33 -0.25 0.14 0.18 -0.11 0.22 -0.04 0.31 -0.08 21 1 0.33 -0.02 -0.31 0.11 -0.07 -0.10 -0.21 -0.05 0.20 10 11 12 A A A Frequencies -- 475.9042 550.5932 663.8362 Red. masses -- 3.1319 2.1678 2.5444 Frc consts -- 0.4179 0.3872 0.6606 IR Inten -- 4.2804 1.9256 15.9715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.17 0.12 -0.03 -0.12 0.10 0.02 0.08 -0.05 2 6 0.03 -0.06 0.05 -0.01 0.06 0.03 -0.02 -0.01 -0.07 3 6 0.19 0.09 0.07 -0.11 -0.03 -0.04 -0.01 -0.03 -0.05 4 6 0.00 0.17 -0.09 -0.04 -0.04 -0.03 -0.01 -0.04 -0.06 5 6 -0.04 0.01 -0.06 0.11 0.01 -0.07 0.07 -0.06 -0.02 6 6 -0.16 -0.09 0.02 -0.03 -0.05 0.11 0.01 0.11 0.31 7 1 -0.15 -0.03 -0.00 -0.01 -0.04 0.09 -0.03 0.10 0.33 8 35 0.02 0.00 -0.02 0.00 0.00 -0.01 0.01 -0.00 -0.02 9 1 -0.11 0.04 -0.13 0.09 0.11 -0.10 -0.06 0.04 -0.15 10 6 -0.04 0.01 -0.04 0.07 0.15 -0.00 -0.01 -0.03 0.00 11 1 -0.09 -0.03 -0.04 -0.06 0.08 0.08 -0.08 -0.07 0.06 12 1 -0.03 0.05 -0.06 -0.03 0.13 0.06 -0.04 -0.04 0.02 13 1 -0.07 0.03 -0.06 0.12 0.36 0.02 0.01 0.07 0.00 14 1 -0.08 0.42 -0.22 -0.13 -0.11 -0.09 -0.20 0.21 -0.27 15 1 -0.21 0.10 0.15 -0.01 -0.00 0.00 -0.14 0.00 0.32 16 1 0.35 0.17 0.23 -0.28 -0.06 -0.22 0.19 0.03 0.16 17 1 -0.05 0.06 0.21 0.13 -0.12 -0.14 -0.28 0.03 0.08 18 1 0.07 -0.14 0.12 0.14 0.35 0.04 -0.17 -0.30 -0.09 19 1 -0.17 0.06 -0.08 0.15 -0.13 -0.24 -0.11 0.13 0.25 20 1 -0.10 -0.21 0.11 0.07 -0.32 0.24 -0.10 -0.11 -0.10 21 1 -0.00 -0.11 0.13 0.07 -0.14 -0.16 0.01 0.06 -0.08 13 14 15 A A A Frequencies -- 770.4965 834.6456 851.8588 Red. masses -- 2.6032 1.4512 2.7487 Frc consts -- 0.9106 0.5956 1.1752 IR Inten -- 4.9711 5.7424 1.0537 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.09 0.06 0.07 -0.05 -0.02 -0.06 0.03 -0.15 2 6 0.03 -0.03 -0.03 0.07 0.02 -0.01 0.03 0.24 0.07 3 6 -0.08 -0.00 -0.08 0.00 0.07 0.06 0.14 -0.07 0.07 4 6 -0.09 0.06 -0.15 -0.06 0.03 0.05 -0.05 -0.11 -0.04 5 6 -0.10 0.06 0.10 0.00 -0.01 -0.08 -0.04 0.01 0.04 6 6 0.17 -0.09 0.07 -0.04 -0.02 0.05 -0.01 -0.12 0.02 7 1 0.21 -0.10 0.05 -0.11 0.06 0.07 -0.05 -0.33 0.10 8 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 1 -0.11 -0.02 0.10 0.05 0.12 -0.06 -0.08 -0.00 0.00 10 6 0.03 0.10 0.01 -0.00 -0.02 -0.02 0.02 0.06 0.01 11 1 0.20 0.19 -0.10 -0.08 -0.04 0.08 0.09 0.10 -0.04 12 1 0.19 0.15 -0.09 -0.14 -0.11 0.08 0.09 0.09 -0.04 13 1 -0.05 -0.17 -0.03 0.08 0.18 0.03 -0.01 -0.05 -0.01 14 1 0.07 -0.05 0.01 -0.03 -0.30 0.14 -0.08 -0.02 -0.09 15 1 0.01 0.07 -0.35 0.14 0.08 -0.21 -0.25 -0.25 -0.02 16 1 0.09 0.02 0.11 -0.24 -0.16 -0.14 0.10 -0.05 0.01 17 1 -0.32 -0.12 0.08 0.33 0.01 -0.10 0.20 -0.33 0.11 18 1 -0.06 -0.20 -0.05 -0.17 -0.22 -0.14 -0.07 0.04 0.06 19 1 -0.06 0.06 0.09 -0.12 0.21 0.19 -0.08 0.36 0.21 20 1 -0.08 0.19 -0.13 -0.19 0.12 -0.28 -0.02 0.01 -0.10 21 1 -0.21 -0.21 0.33 -0.09 -0.04 0.31 -0.21 -0.15 -0.31 16 17 18 A A A Frequencies -- 886.0204 907.5189 973.7071 Red. masses -- 2.2301 1.4466 2.6043 Frc consts -- 1.0315 0.7019 1.4548 IR Inten -- 4.5160 1.5277 6.5498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.07 0.05 -0.02 -0.08 -0.14 0.02 -0.07 2 6 -0.09 0.02 -0.08 -0.04 -0.06 0.06 -0.04 -0.06 0.03 3 6 0.11 0.04 0.03 -0.03 0.01 0.09 0.06 -0.06 0.10 4 6 0.00 -0.11 0.08 0.08 0.02 -0.06 -0.05 0.16 -0.08 5 6 -0.08 0.04 -0.08 -0.02 0.02 0.00 0.06 0.09 -0.02 6 6 0.16 0.06 0.02 0.01 0.01 0.04 0.16 0.06 0.07 7 1 0.17 0.22 -0.03 -0.07 -0.09 0.11 0.10 -0.03 0.13 8 35 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.10 -0.01 -0.08 -0.20 -0.07 -0.15 0.16 0.09 0.07 10 6 -0.05 0.02 -0.04 -0.02 0.01 0.02 -0.06 -0.11 0.01 11 1 0.29 0.31 0.05 0.07 0.05 -0.07 -0.09 -0.12 0.04 12 1 -0.08 -0.37 0.09 0.11 0.06 -0.07 -0.11 -0.14 0.04 13 1 0.08 -0.09 0.10 -0.09 -0.19 -0.02 -0.04 -0.05 0.02 14 1 -0.09 0.02 -0.02 -0.08 0.18 -0.23 0.07 -0.17 0.09 15 1 -0.20 -0.24 0.16 -0.08 -0.01 0.19 0.07 0.12 -0.46 16 1 0.04 0.05 -0.05 -0.27 0.19 -0.24 -0.10 -0.25 -0.02 17 1 0.19 0.21 -0.07 0.30 -0.11 -0.05 0.23 -0.19 0.04 18 1 -0.07 0.09 -0.09 -0.10 0.32 -0.15 0.10 0.06 0.10 19 1 -0.21 0.05 -0.29 0.20 -0.27 -0.07 0.01 -0.14 -0.12 20 1 -0.03 -0.02 0.05 -0.06 0.19 -0.22 0.01 -0.23 0.11 21 1 -0.14 -0.18 0.05 -0.06 0.02 0.21 -0.08 -0.07 -0.40 19 20 21 A A A Frequencies -- 985.4305 1012.1461 1047.8368 Red. masses -- 1.4928 1.3973 1.7033 Frc consts -- 0.8541 0.8434 1.1018 IR Inten -- 3.0497 3.7269 0.2908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 0.07 -0.02 0.01 0.03 0.11 -0.01 2 6 -0.01 0.01 -0.07 -0.08 0.02 -0.01 -0.01 -0.09 -0.00 3 6 0.04 0.02 0.05 0.05 -0.02 -0.02 0.06 0.12 -0.01 4 6 -0.05 -0.03 -0.05 -0.04 -0.04 -0.04 -0.10 -0.04 -0.02 5 6 0.06 -0.04 0.03 -0.00 0.05 0.06 -0.01 -0.00 -0.00 6 6 -0.01 0.08 -0.03 -0.01 0.02 -0.00 -0.00 -0.09 0.05 7 1 0.04 0.24 -0.11 0.04 0.02 -0.03 -0.08 -0.37 0.18 8 35 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.03 -0.28 0.01 0.15 0.36 0.13 -0.06 0.01 -0.05 10 6 0.04 0.01 0.09 0.05 -0.08 -0.00 0.00 0.01 0.01 11 1 -0.11 -0.19 -0.16 -0.32 -0.32 0.12 0.02 0.02 -0.02 12 1 0.28 0.43 -0.17 -0.15 0.10 0.06 0.03 0.03 -0.01 13 1 -0.21 -0.22 -0.11 0.06 0.32 -0.04 -0.02 -0.02 -0.00 14 1 -0.18 -0.21 -0.13 0.10 0.12 0.05 -0.19 -0.26 -0.05 15 1 -0.07 -0.07 -0.10 -0.23 -0.22 -0.14 -0.14 -0.14 -0.19 16 1 -0.10 -0.13 -0.06 0.10 0.21 -0.03 0.01 0.04 -0.03 17 1 0.21 -0.00 -0.03 -0.03 -0.11 0.05 0.10 0.46 -0.13 18 1 -0.10 -0.07 -0.11 -0.09 0.22 -0.11 0.20 -0.02 0.16 19 1 -0.22 0.14 -0.14 -0.06 -0.05 -0.22 0.02 -0.14 -0.13 20 1 -0.09 -0.12 0.02 0.05 0.20 -0.05 0.28 0.18 0.19 21 1 0.09 0.07 0.06 -0.01 -0.01 0.19 0.18 0.21 -0.05 22 23 24 A A A Frequencies -- 1090.9541 1097.8028 1116.7858 Red. masses -- 1.6398 1.6956 1.3024 Frc consts -- 1.1499 1.2040 0.9571 IR Inten -- 0.1359 1.2766 1.2231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.06 -0.06 -0.07 -0.01 0.02 0.03 2 6 0.09 0.00 -0.00 0.06 -0.05 0.11 0.02 -0.01 -0.01 3 6 -0.07 0.05 -0.00 0.01 0.10 -0.04 0.00 0.03 0.00 4 6 0.04 -0.06 -0.02 -0.07 -0.06 0.00 -0.03 -0.03 -0.05 5 6 0.03 0.15 0.03 -0.01 -0.05 0.01 0.09 0.00 0.06 6 6 0.01 -0.01 -0.04 0.04 0.08 -0.01 -0.04 -0.00 -0.01 7 1 0.42 -0.24 -0.22 -0.12 0.30 0.02 0.10 -0.24 -0.02 8 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.13 0.35 -0.17 0.20 -0.16 0.24 0.30 -0.09 0.28 10 6 -0.03 -0.08 0.02 0.03 0.02 0.00 -0.07 0.01 -0.04 11 1 -0.13 -0.15 0.03 -0.01 -0.02 -0.00 0.20 0.24 0.03 12 1 -0.05 -0.02 0.02 0.02 0.07 -0.01 -0.07 -0.30 0.05 13 1 -0.08 -0.05 -0.02 0.03 0.06 -0.01 0.06 -0.13 0.11 14 1 -0.21 -0.02 -0.25 0.06 0.02 0.10 0.03 0.04 -0.01 15 1 -0.12 -0.11 0.15 -0.15 -0.15 -0.11 -0.03 -0.02 -0.03 16 1 -0.11 0.04 -0.06 0.06 0.45 -0.10 -0.03 0.23 -0.09 17 1 0.02 0.22 -0.10 -0.04 0.18 -0.04 0.04 -0.27 0.07 18 1 0.00 -0.19 -0.00 0.09 0.03 0.10 -0.15 0.02 -0.18 19 1 0.11 0.06 0.29 0.28 -0.18 0.23 -0.10 0.07 -0.07 20 1 -0.15 -0.21 -0.02 -0.25 -0.22 -0.19 -0.16 -0.19 -0.05 21 1 -0.01 -0.05 -0.07 -0.15 -0.14 -0.10 0.31 0.31 0.15 25 26 27 A A A Frequencies -- 1136.6235 1171.8803 1220.9483 Red. masses -- 1.9534 1.5487 1.4516 Frc consts -- 1.4868 1.2531 1.2750 IR Inten -- 0.7500 0.7917 20.4534 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.03 -0.02 -0.06 -0.07 0.05 -0.01 -0.05 2 6 -0.01 0.05 0.06 0.02 -0.03 0.07 -0.07 0.01 0.04 3 6 -0.01 -0.01 -0.08 0.00 0.07 -0.02 0.06 -0.02 -0.05 4 6 -0.01 -0.03 0.04 -0.03 -0.05 -0.03 -0.06 0.03 0.04 5 6 0.14 0.13 -0.05 -0.03 -0.04 0.08 0.05 -0.03 -0.04 6 6 -0.03 0.04 -0.01 0.02 0.11 -0.02 -0.08 0.01 0.05 7 1 -0.44 -0.02 0.25 0.09 -0.18 0.02 0.72 -0.04 -0.40 8 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 1 0.22 0.06 0.04 -0.17 0.10 -0.08 -0.06 -0.02 -0.14 10 6 -0.10 -0.04 0.07 0.03 0.00 -0.04 -0.02 0.02 0.02 11 1 0.07 0.02 -0.12 -0.02 0.01 0.08 0.06 0.06 -0.05 12 1 0.11 -0.07 -0.05 -0.08 -0.04 0.04 0.07 -0.01 -0.03 13 1 -0.20 -0.43 0.02 0.10 0.15 0.01 -0.05 -0.13 0.01 14 1 -0.10 -0.11 -0.02 -0.20 -0.17 -0.15 -0.01 -0.15 0.11 15 1 -0.02 -0.06 -0.03 0.31 0.31 0.27 0.09 0.09 -0.08 16 1 0.14 -0.07 0.11 -0.00 -0.10 0.03 0.16 -0.02 0.06 17 1 -0.21 0.05 0.00 -0.00 -0.26 0.08 -0.08 0.05 0.02 18 1 0.14 0.02 0.20 0.24 -0.06 0.27 0.01 0.19 0.04 19 1 -0.07 0.06 -0.12 -0.28 0.10 -0.36 0.12 -0.14 0.00 20 1 0.11 0.26 -0.05 0.05 0.12 -0.05 -0.11 0.02 -0.18 21 1 -0.11 -0.14 0.18 0.02 0.02 0.06 -0.07 -0.06 0.04 28 29 30 A A A Frequencies -- 1246.3684 1289.8304 1303.5496 Red. masses -- 1.5333 1.2572 1.2298 Frc consts -- 1.4034 1.2323 1.2312 IR Inten -- 7.6877 6.7829 13.9153 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.00 0.01 -0.03 0.01 -0.00 -0.03 -0.05 2 6 -0.03 0.01 -0.04 -0.05 0.05 0.06 0.03 0.01 0.00 3 6 -0.01 -0.00 0.05 0.01 -0.04 -0.03 -0.08 0.00 0.04 4 6 0.04 0.01 -0.10 0.03 0.04 -0.00 0.03 0.00 -0.00 5 6 0.04 -0.03 0.12 -0.01 0.01 0.04 -0.00 -0.00 -0.06 6 6 -0.08 0.02 -0.00 0.03 0.03 -0.03 -0.01 0.03 0.04 7 1 0.05 0.27 -0.15 -0.12 -0.22 0.13 0.26 -0.17 -0.06 8 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 0.21 -0.05 0.29 -0.18 -0.33 -0.04 0.04 -0.29 0.05 10 6 -0.03 0.02 -0.06 0.03 -0.01 -0.04 0.01 -0.00 0.00 11 1 0.08 0.15 0.09 -0.04 -0.03 0.08 -0.03 -0.05 -0.02 12 1 -0.10 -0.20 0.05 -0.10 -0.05 0.04 0.01 0.01 -0.00 13 1 0.13 0.02 0.09 0.09 0.14 0.00 0.00 0.03 -0.02 14 1 -0.13 -0.05 -0.24 -0.11 -0.10 -0.10 0.32 0.34 0.17 15 1 -0.11 -0.08 -0.03 -0.11 -0.10 -0.12 -0.28 -0.28 -0.12 16 1 -0.10 -0.30 0.04 0.07 -0.35 0.13 -0.16 -0.06 -0.02 17 1 0.11 0.28 -0.10 -0.09 0.36 -0.09 0.01 0.09 -0.03 18 1 0.13 -0.07 0.13 -0.07 0.17 -0.01 0.26 -0.16 0.29 19 1 0.12 -0.05 0.14 0.06 -0.03 0.03 -0.25 0.17 -0.19 20 1 0.19 0.24 0.07 -0.29 -0.25 -0.19 0.05 0.09 -0.03 21 1 -0.26 -0.27 -0.08 0.20 0.19 0.21 0.07 0.07 0.07 31 32 33 A A A Frequencies -- 1338.7005 1350.2111 1371.6350 Red. masses -- 1.2862 1.2950 1.5066 Frc consts -- 1.3581 1.3910 1.6701 IR Inten -- 3.1984 1.2215 6.0344 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.04 0.01 -0.01 0.03 -0.06 -0.06 -0.01 2 6 -0.03 0.00 0.04 -0.00 0.01 0.02 0.02 0.03 0.00 3 6 -0.02 0.02 -0.00 0.02 -0.04 0.03 -0.01 -0.01 0.01 4 6 0.04 -0.01 -0.02 -0.03 -0.05 -0.07 -0.02 0.03 -0.01 5 6 -0.05 -0.02 -0.01 -0.05 -0.04 -0.06 0.07 -0.14 0.06 6 6 0.03 -0.10 0.02 0.00 0.06 -0.01 0.03 0.05 -0.04 7 1 -0.02 0.44 -0.11 0.03 -0.41 0.10 -0.07 0.01 0.03 8 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 1 0.24 0.43 0.14 0.35 0.22 0.25 -0.23 0.60 -0.39 10 6 -0.02 0.01 0.03 -0.00 0.01 0.04 -0.04 0.03 0.01 11 1 0.07 0.05 -0.05 0.03 -0.00 -0.08 0.12 0.13 -0.04 12 1 0.07 0.07 -0.04 0.08 0.10 -0.04 0.14 -0.03 -0.07 13 1 -0.06 -0.04 -0.00 -0.07 -0.02 -0.03 0.05 -0.05 0.10 14 1 -0.05 0.03 -0.11 0.19 0.21 0.07 0.19 0.11 0.16 15 1 -0.01 -0.03 0.06 0.27 0.27 0.19 -0.18 -0.15 -0.17 16 1 -0.02 -0.24 0.07 0.00 -0.13 0.04 -0.02 -0.05 0.01 17 1 -0.00 0.04 -0.01 0.08 0.42 -0.13 0.00 0.15 -0.04 18 1 0.18 0.03 0.22 -0.11 0.08 -0.10 -0.07 0.00 -0.06 19 1 -0.14 0.03 -0.18 0.01 0.01 0.03 0.06 0.01 0.10 20 1 -0.26 -0.24 -0.22 -0.04 -0.03 -0.00 0.10 0.14 0.07 21 1 0.20 0.21 0.05 -0.07 -0.08 -0.01 0.19 0.16 0.07 34 35 36 A A A Frequencies -- 1387.0632 1403.0871 1404.9945 Red. masses -- 1.4007 1.4688 1.4854 Frc consts -- 1.5878 1.7036 1.7276 IR Inten -- 4.6397 1.2548 3.3530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 -0.03 -0.04 -0.06 -0.02 0.08 0.03 0.06 2 6 -0.06 0.03 -0.05 -0.01 0.06 -0.05 -0.10 0.03 -0.11 3 6 0.02 0.10 -0.02 0.00 -0.13 0.03 0.02 0.01 0.05 4 6 0.01 -0.03 0.00 0.03 0.07 0.03 -0.04 -0.02 -0.02 5 6 -0.04 0.02 -0.05 -0.05 -0.02 -0.02 0.04 -0.01 0.02 6 6 0.02 0.01 0.02 0.02 0.01 0.02 0.00 0.02 -0.05 7 1 0.09 -0.04 -0.00 0.08 -0.03 -0.00 -0.16 -0.19 0.11 8 35 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 1 0.15 -0.05 0.15 0.15 0.06 0.16 -0.13 0.05 -0.15 10 6 0.02 -0.01 0.02 0.01 0.00 0.01 -0.01 -0.00 -0.00 11 1 -0.02 -0.05 -0.03 0.01 -0.00 -0.01 0.02 0.02 -0.01 12 1 0.00 0.06 0.00 -0.02 0.04 0.01 0.03 -0.01 -0.02 13 1 -0.05 0.02 -0.05 -0.03 0.01 -0.04 0.02 0.01 0.03 14 1 0.01 0.04 -0.01 -0.29 -0.33 -0.17 0.15 0.07 0.14 15 1 -0.00 -0.02 0.08 0.04 0.06 -0.01 0.04 0.07 0.05 16 1 0.03 -0.37 0.13 0.05 0.60 -0.15 -0.08 0.12 -0.10 17 1 0.06 -0.34 0.09 0.02 0.17 -0.06 0.06 -0.15 0.07 18 1 0.04 -0.00 0.05 0.18 -0.15 0.20 0.43 -0.18 0.46 19 1 0.37 -0.18 0.41 0.04 0.06 0.09 0.17 -0.11 0.19 20 1 0.19 0.16 0.14 0.08 0.13 0.02 -0.30 -0.24 -0.20 21 1 0.24 0.25 0.23 0.24 0.21 0.14 -0.07 -0.11 0.01 37 38 39 A A A Frequencies -- 1415.2940 1440.7103 1504.8262 Red. masses -- 1.5474 1.2318 1.0873 Frc consts -- 1.8262 1.5065 1.4507 IR Inten -- 0.0878 4.7148 3.8975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.04 0.01 0.00 0.01 0.01 0.04 -0.07 2 6 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 3 6 0.02 -0.05 0.03 -0.00 0.01 -0.01 -0.03 -0.01 -0.00 4 6 -0.09 -0.07 -0.05 0.02 0.01 0.01 -0.00 -0.00 0.01 5 6 0.06 0.10 0.04 -0.00 0.01 -0.01 0.00 -0.01 0.01 6 6 0.01 -0.07 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 7 1 -0.03 0.43 -0.10 0.02 -0.08 0.01 0.01 0.00 -0.02 8 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.22 -0.26 -0.13 0.04 -0.04 0.04 -0.02 0.04 -0.03 10 6 -0.01 -0.05 -0.02 -0.07 -0.12 0.02 -0.01 0.00 -0.00 11 1 0.07 0.06 0.10 0.47 0.31 -0.02 -0.02 -0.00 0.02 12 1 -0.03 0.09 -0.04 0.18 0.43 -0.27 0.04 -0.01 -0.02 13 1 0.07 0.12 0.04 0.13 0.55 0.09 0.04 -0.02 0.04 14 1 0.23 0.23 0.16 -0.06 -0.08 -0.03 -0.03 0.06 -0.03 15 1 0.30 0.30 0.16 -0.07 -0.06 -0.01 0.04 0.00 -0.08 16 1 -0.01 0.09 -0.04 0.01 0.00 0.00 0.14 0.08 0.14 17 1 0.04 0.30 -0.08 -0.02 -0.08 0.02 0.18 -0.02 -0.10 18 1 0.04 0.03 0.04 -0.02 -0.01 -0.02 0.08 0.09 0.02 19 1 0.01 0.04 0.07 -0.00 -0.01 -0.02 -0.07 0.07 0.07 20 1 0.10 0.11 0.04 0.00 -0.00 0.01 0.27 -0.51 0.31 21 1 0.20 0.21 0.11 -0.06 -0.06 -0.02 -0.34 -0.01 0.56 40 41 42 A A A Frequencies -- 1515.2426 1518.0832 1524.9147 Red. masses -- 1.0914 1.0812 1.0439 Frc consts -- 1.4764 1.4680 1.4302 IR Inten -- 4.0321 4.8464 7.8691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.02 0.00 -0.00 0.02 0.00 0.00 -0.00 2 6 0.00 0.04 0.03 -0.01 0.03 0.01 0.00 0.01 0.00 3 6 -0.00 0.00 -0.00 -0.06 0.00 -0.01 0.01 0.00 0.00 4 6 -0.00 0.03 -0.06 -0.01 -0.02 0.02 0.00 0.01 -0.00 5 6 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.02 6 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 7 1 -0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.01 8 35 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 9 1 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 0.04 0.06 -0.01 10 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.02 -0.02 -0.04 11 1 0.02 -0.02 -0.10 -0.04 0.02 0.13 0.04 0.22 0.62 12 1 -0.02 -0.07 0.04 0.02 0.07 -0.04 -0.34 0.48 0.03 13 1 -0.06 0.05 -0.06 0.07 -0.07 0.08 -0.04 -0.40 -0.01 14 1 0.24 -0.40 0.27 -0.07 0.19 -0.09 0.04 -0.03 0.04 15 1 -0.27 -0.01 0.46 0.11 0.01 -0.19 -0.04 -0.02 0.04 16 1 0.02 -0.01 0.03 0.35 0.11 0.40 -0.08 -0.03 -0.08 17 1 0.03 0.02 -0.03 0.48 -0.09 -0.25 -0.10 0.01 0.06 18 1 -0.19 -0.37 0.00 -0.13 -0.30 0.03 -0.02 -0.05 -0.00 19 1 0.20 -0.20 -0.30 0.16 -0.17 -0.23 0.03 -0.02 -0.03 20 1 0.05 -0.11 0.06 -0.09 0.10 -0.09 0.02 -0.05 0.03 21 1 -0.06 0.01 0.11 0.08 -0.00 -0.13 -0.03 -0.00 0.04 43 44 45 A A A Frequencies -- 1530.8192 1533.7998 2974.7633 Red. masses -- 1.0755 1.0746 1.0814 Frc consts -- 1.4849 1.4895 5.6380 IR Inten -- 3.1357 6.4456 15.9656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.01 2 6 -0.00 0.04 0.01 0.00 -0.04 -0.01 0.00 0.00 -0.00 3 6 0.04 0.00 0.01 -0.03 -0.00 -0.01 -0.00 0.00 0.00 4 6 0.00 -0.01 0.02 0.01 0.02 -0.03 -0.00 0.00 0.00 5 6 -0.02 0.01 -0.02 -0.01 0.01 -0.02 0.05 -0.01 -0.06 6 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.01 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.02 8 35 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 0.03 -0.01 0.04 0.02 -0.03 0.03 -0.66 0.17 0.71 10 6 -0.03 0.01 -0.02 -0.02 0.01 -0.02 -0.00 0.00 0.00 11 1 -0.25 -0.12 0.13 -0.23 -0.09 0.21 0.02 -0.02 0.01 12 1 0.37 -0.03 -0.21 0.28 0.03 -0.18 -0.02 -0.01 -0.04 13 1 0.36 -0.07 0.37 0.32 -0.13 0.33 0.02 -0.01 -0.02 14 1 -0.09 0.12 -0.09 0.13 -0.28 0.15 0.04 -0.01 -0.05 15 1 0.11 0.02 -0.12 -0.18 -0.01 0.30 0.01 -0.02 0.01 16 1 -0.20 -0.05 -0.22 0.14 0.04 0.15 0.03 -0.01 -0.03 17 1 -0.26 0.04 0.15 0.16 -0.04 -0.10 0.00 0.00 0.01 18 1 -0.13 -0.28 0.01 0.13 0.30 -0.02 -0.01 0.00 0.01 19 1 0.16 -0.15 -0.20 -0.17 0.16 0.22 -0.00 -0.00 0.00 20 1 0.04 -0.07 0.05 -0.05 0.08 -0.06 0.07 -0.02 -0.08 21 1 -0.03 0.02 0.09 0.06 -0.00 -0.10 -0.01 0.01 -0.00 46 47 48 A A A Frequencies -- 3013.5233 3019.6642 3043.0898 Red. masses -- 1.0704 1.0686 1.0579 Frc consts -- 5.7273 5.7407 5.7721 IR Inten -- 20.4367 39.3396 13.5535 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.06 -0.01 0.00 0.01 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 3 6 -0.02 0.00 0.01 -0.06 0.01 0.03 -0.00 -0.00 -0.02 4 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.03 0.05 5 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 -0.03 -0.01 -0.04 0.01 0.00 0.02 -0.00 -0.00 -0.00 8 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.07 0.02 0.07 0.04 -0.01 -0.04 0.02 -0.00 -0.02 10 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.13 -0.15 0.05 12 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.10 -0.05 -0.18 13 1 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.11 0.02 0.12 14 1 -0.01 0.00 0.01 -0.06 0.01 0.07 0.42 -0.11 -0.47 15 1 -0.01 0.01 -0.00 -0.06 0.07 -0.03 -0.39 0.51 -0.17 16 1 0.17 -0.05 -0.16 0.64 -0.18 -0.60 -0.04 0.01 0.04 17 1 0.03 0.02 0.07 0.13 0.08 0.28 0.08 0.04 0.15 18 1 0.04 -0.02 -0.04 -0.06 0.03 0.07 0.01 -0.00 -0.01 19 1 0.02 0.04 -0.01 -0.06 -0.07 0.02 -0.01 -0.01 0.00 20 1 -0.60 0.18 0.69 0.14 -0.04 -0.17 -0.00 0.00 0.00 21 1 0.14 -0.17 0.05 -0.03 0.04 -0.01 -0.00 0.01 -0.00 49 50 51 A A A Frequencies -- 3049.6549 3051.5119 3073.6857 Red. masses -- 1.0400 1.0622 1.0922 Frc consts -- 5.6987 5.8273 6.0796 IR Inten -- 36.5346 22.6279 52.9563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 0.00 0.00 -0.06 -0.03 -0.01 -0.02 0.00 3 6 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.02 -0.02 -0.07 4 6 -0.00 -0.01 0.02 0.00 -0.00 0.00 -0.02 0.02 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 1 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.01 8 35 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 10 6 -0.02 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.33 0.40 -0.14 -0.00 0.01 -0.00 0.00 -0.00 0.00 12 1 0.30 0.15 0.55 0.01 0.00 0.01 -0.02 -0.01 -0.03 13 1 0.29 -0.06 -0.31 0.00 -0.00 -0.01 -0.02 0.00 0.02 14 1 0.15 -0.04 -0.17 0.03 -0.01 -0.03 0.05 -0.01 -0.06 15 1 -0.12 0.16 -0.05 -0.04 0.05 -0.02 0.20 -0.27 0.09 16 1 -0.03 0.01 0.02 0.06 -0.01 -0.05 -0.17 0.04 0.14 17 1 0.04 0.02 0.08 -0.11 -0.06 -0.20 0.39 0.21 0.73 18 1 0.01 -0.00 -0.01 -0.43 0.18 0.47 -0.04 0.02 0.04 19 1 -0.00 -0.00 0.00 0.41 0.53 -0.14 0.17 0.23 -0.06 20 1 0.00 0.00 0.00 0.01 -0.00 -0.01 0.02 -0.00 -0.02 21 1 -0.01 0.01 -0.00 0.06 -0.08 0.03 0.02 -0.03 0.01 52 53 54 A A A Frequencies -- 3083.7939 3092.6872 3099.0509 Red. masses -- 1.1043 1.1017 1.0948 Frc consts -- 6.1875 6.2087 6.1948 IR Inten -- 27.1559 43.0340 26.4994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.02 -0.02 0.01 0.06 -0.06 0.01 2 6 -0.02 -0.01 0.02 -0.06 -0.02 0.05 0.02 -0.00 -0.02 3 6 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.00 -0.00 -0.01 4 6 0.07 -0.05 -0.03 -0.02 0.01 0.01 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 7 1 -0.00 -0.00 -0.00 0.02 0.01 0.04 0.06 0.03 0.11 8 35 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.04 0.01 0.05 0.01 -0.00 -0.02 -0.01 0.01 0.01 10 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 0.02 -0.03 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 12 1 0.01 0.01 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 13 1 0.03 -0.01 -0.03 -0.01 0.00 0.01 0.01 -0.00 -0.01 14 1 -0.44 0.10 0.51 0.13 -0.03 -0.15 -0.04 0.01 0.05 15 1 -0.34 0.46 -0.17 0.08 -0.11 0.04 -0.02 0.02 -0.01 16 1 -0.11 0.03 0.10 0.15 -0.04 -0.13 -0.05 0.02 0.05 17 1 0.09 0.05 0.17 -0.07 -0.04 -0.14 0.03 0.02 0.06 18 1 0.12 -0.06 -0.14 0.41 -0.19 -0.45 -0.19 0.09 0.22 19 1 0.16 0.21 -0.05 0.34 0.46 -0.11 -0.07 -0.09 0.02 20 1 0.01 -0.00 -0.02 0.01 -0.01 -0.01 -0.15 0.04 0.18 21 1 -0.01 0.01 -0.00 -0.20 0.26 -0.10 -0.52 0.68 -0.26 55 56 57 A A A Frequencies -- 3110.6137 3120.1550 3133.4918 Red. masses -- 1.1017 1.0877 1.1010 Frc consts -- 6.2804 6.2388 6.3694 IR Inten -- 27.1544 21.2659 21.8249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 0.01 -0.04 -0.02 -0.07 -0.00 -0.00 -0.00 7 1 -0.05 -0.03 -0.09 0.48 0.24 0.82 0.03 0.01 0.05 8 35 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 -0.00 -0.00 0.00 -0.02 0.01 0.02 -0.04 0.01 0.04 10 6 -0.05 0.03 -0.07 -0.01 0.00 -0.00 0.06 -0.04 -0.06 11 1 0.42 -0.54 0.17 0.05 -0.07 0.02 -0.23 0.30 -0.11 12 1 0.31 0.17 0.58 0.04 0.02 0.06 0.12 0.05 0.20 13 1 -0.11 0.02 0.09 0.03 -0.00 -0.03 -0.61 0.10 0.63 14 1 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.02 0.01 0.03 15 1 0.03 -0.03 0.01 -0.00 0.01 -0.00 -0.02 0.02 -0.01 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 17 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 18 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.01 19 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 20 1 0.00 -0.00 -0.00 -0.02 0.00 0.02 -0.01 0.00 0.01 21 1 -0.01 0.01 -0.00 0.08 -0.11 0.04 -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 35 and mass 78.91834 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 1 and mass 1.00783 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: 176.02006 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 994.115200 1582.869224 2080.270612 X 0.997472 0.065985 0.026359 Y -0.065705 0.997774 -0.011378 Z -0.027051 0.009618 0.999588 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08713 0.05472 0.04164 Rotational constants (GHZ): 1.81542 1.14017 0.86755 Zero-point vibrational energy 497917.1 (Joules/Mol) 119.00504 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 160.46 249.31 262.11 326.64 389.07 (Kelvin) 453.70 512.52 599.71 651.24 684.72 792.18 955.11 1108.57 1200.87 1225.63 1274.79 1305.72 1400.95 1417.81 1456.25 1507.60 1569.64 1579.49 1606.81 1635.35 1686.07 1756.67 1793.25 1855.78 1875.52 1926.09 1942.65 1973.48 1995.67 2018.73 2021.47 2036.29 2072.86 2165.11 2180.10 2184.18 2194.01 2202.51 2206.80 4280.02 4335.79 4344.62 4378.33 4387.77 4390.45 4422.35 4436.89 4449.69 4458.84 4475.48 4489.21 4508.40 Zero-point correction= 0.189647 (Hartree/Particle) Thermal correction to Energy= 0.197966 Thermal correction to Enthalpy= 0.198910 Thermal correction to Gibbs Free Energy= 0.156118 Sum of electronic and zero-point Energies= -2846.116165 Sum of electronic and thermal Energies= -2846.107846 Sum of electronic and thermal Enthalpies= -2846.106901 Sum of electronic and thermal Free Energies= -2846.149693 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.226 32.153 90.063 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.403 Rotational 0.889 2.981 29.572 Vibrational 122.448 26.191 19.088 Vibration 1 0.607 1.940 3.242 Vibration 2 0.627 1.875 2.400 Vibration 3 0.630 1.864 2.306 Vibration 4 0.651 1.800 1.902 Vibration 5 0.674 1.728 1.594 Vibration 6 0.703 1.644 1.334 Vibration 7 0.732 1.562 1.139 Vibration 8 0.780 1.434 0.903 Vibration 9 0.811 1.355 0.788 Vibration 10 0.833 1.304 0.721 Vibration 11 0.906 1.138 0.543 Q Log10(Q) Ln(Q) Total Bot 0.155128D-71 -71.809309 -165.347045 Total V=0 0.264240D+16 15.421998 35.510462 Vib (Bot) 0.260944D-85 -85.583453 -197.063183 Vib (Bot) 1 0.183588D+01 0.263843 0.607522 Vib (Bot) 2 0.116175D+01 0.065114 0.149931 Vib (Bot) 3 0.110167D+01 0.042053 0.096831 Vib (Bot) 4 0.868691D+00 -0.061135 -0.140768 Vib (Bot) 5 0.714520D+00 -0.145986 -0.336145 Vib (Bot) 6 0.597778D+00 -0.223460 -0.514536 Vib (Bot) 7 0.515838D+00 -0.287487 -0.661963 Vib (Bot) 8 0.422278D+00 -0.374401 -0.862091 Vib (Bot) 9 0.378054D+00 -0.422446 -0.972717 Vib (Bot) 10 0.352661D+00 -0.452643 -1.042249 Vib (Bot) 11 0.284862D+00 -0.545366 -1.255752 Vib (V=0) 0.444482D+02 1.647854 3.794325 Vib (V=0) 1 0.240275D+01 0.380708 0.876612 Vib (V=0) 2 0.176478D+01 0.246691 0.568027 Vib (V=0) 3 0.170983D+01 0.232953 0.536394 Vib (V=0) 4 0.150231D+01 0.176759 0.407003 Vib (V=0) 5 0.137209D+01 0.137382 0.316334 Vib (V=0) 6 0.127932D+01 0.106979 0.246328 Vib (V=0) 7 0.121839D+01 0.085787 0.197533 Vib (V=0) 8 0.115446D+01 0.062379 0.143633 Vib (V=0) 9 0.112684D+01 0.051861 0.119415 Vib (V=0) 10 0.111186D+01 0.046049 0.106032 Vib (V=0) 11 0.107545D+01 0.031591 0.072742 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.917904D+08 7.962797 18.335018 Rotational 0.647659D+06 5.811346 13.381120 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007902 -0.000009388 -0.000001018 2 6 0.000000916 0.000006522 -0.000002696 3 6 -0.000000033 0.000005986 -0.000002180 4 6 -0.000010277 0.000004478 0.000004758 5 6 -0.000002130 -0.000013990 -0.000007207 6 6 -0.000006660 0.000017386 0.000002740 7 1 0.000005571 -0.000008810 0.000003284 8 35 0.000004247 -0.000017330 0.000013682 9 1 -0.000001201 0.000002634 0.000000385 10 6 0.000000215 0.000003994 0.000000262 11 1 -0.000001530 -0.000001852 0.000002126 12 1 -0.000000315 0.000004490 0.000000617 13 1 -0.000000651 -0.000000955 0.000000701 14 1 -0.000004555 0.000001983 0.000000367 15 1 -0.000001024 0.000001516 -0.000005365 16 1 0.000000137 -0.000000571 -0.000000931 17 1 0.000000229 -0.000001765 0.000000682 18 1 -0.000000589 0.000002315 -0.000000296 19 1 -0.000000226 -0.000001202 -0.000005893 20 1 0.000005201 -0.000000147 -0.000002928 21 1 0.000004774 0.000004704 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017386 RMS 0.000005441 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016616 RMS 0.000004261 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 --- 0.00235 0.00454 0.00521 0.00785 0.01614 Eigenvalues --- 0.01684 0.03254 0.03574 0.03844 0.04023 Eigenvalues --- 0.04031 0.04057 0.04340 0.04523 0.04731 Eigenvalues --- 0.04778 0.05172 0.05537 0.05630 0.06448 Eigenvalues --- 0.06634 0.06920 0.07212 0.07557 0.08087 Eigenvalues --- 0.08221 0.09945 0.10483 0.11769 0.12683 Eigenvalues --- 0.14049 0.14188 0.15398 0.16399 0.19681 Eigenvalues --- 0.19917 0.22479 0.24785 0.25153 0.25769 Eigenvalues --- 0.27721 0.28141 0.29232 0.30381 0.32095 Eigenvalues --- 0.32399 0.32566 0.32997 0.33250 0.33529 Eigenvalues --- 0.33633 0.33850 0.33965 0.34051 0.34223 Eigenvalues --- 0.34530 0.34848 Angle between quadratic step and forces= 63.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015659 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 2.90094 -0.00001 0.00000 -0.00001 -0.00001 2.90093 R2 2.88981 -0.00002 0.00000 -0.00002 -0.00002 2.88979 R3 2.08184 0.00000 0.00000 -0.00000 -0.00000 2.08184 R4 2.06916 -0.00000 0.00000 -0.00001 -0.00001 2.06915 R5 2.90337 -0.00000 0.00000 0.00000 0.00000 2.90338 R6 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 R7 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 R8 2.90506 -0.00001 0.00000 -0.00001 -0.00001 2.90505 R9 2.07965 0.00000 0.00000 0.00000 0.00000 2.07966 R10 2.07327 0.00000 0.00000 0.00000 0.00000 2.07328 R11 2.90931 -0.00000 0.00000 0.00001 0.00001 2.90932 R12 2.07473 0.00000 0.00000 -0.00000 -0.00000 2.07473 R13 2.07385 -0.00000 0.00000 -0.00001 -0.00001 2.07384 R14 2.90107 -0.00002 0.00000 -0.00004 -0.00004 2.90103 R15 2.08689 -0.00000 0.00000 -0.00001 -0.00001 2.08688 R16 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R17 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R18 3.81483 -0.00001 0.00000 -0.00014 -0.00014 3.81469 R19 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 R20 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 R21 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06799 A1 1.96528 -0.00001 0.00000 -0.00005 -0.00005 1.96523 A2 1.91016 0.00001 0.00000 0.00005 0.00005 1.91021 A3 1.93796 -0.00000 0.00000 -0.00001 -0.00001 1.93795 A4 1.86156 -0.00000 0.00000 0.00001 0.00001 1.86157 A5 1.91922 -0.00000 0.00000 -0.00005 -0.00005 1.91917 A6 1.86540 0.00000 0.00000 0.00005 0.00005 1.86545 A7 1.94430 0.00000 0.00000 -0.00001 -0.00001 1.94429 A8 1.89828 0.00000 0.00000 -0.00000 -0.00000 1.89828 A9 1.91232 -0.00000 0.00000 -0.00003 -0.00003 1.91229 A10 1.91392 -0.00000 0.00000 0.00001 0.00001 1.91392 A11 1.92740 0.00000 0.00000 0.00002 0.00002 1.92743 A12 1.86573 0.00000 0.00000 0.00002 0.00002 1.86575 A13 1.95090 -0.00000 0.00000 -0.00000 -0.00000 1.95090 A14 1.90686 0.00000 0.00000 -0.00002 -0.00002 1.90684 A15 1.92140 0.00000 0.00000 0.00002 0.00002 1.92141 A16 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A17 1.92001 0.00000 0.00000 0.00002 0.00002 1.92002 A18 1.85712 -0.00000 0.00000 -0.00001 -0.00001 1.85711 A19 1.95604 0.00000 0.00000 -0.00001 -0.00001 1.95603 A20 1.91602 -0.00000 0.00000 0.00001 0.00001 1.91603 A21 1.92314 0.00000 0.00000 0.00003 0.00003 1.92316 A22 1.89749 -0.00000 0.00000 -0.00001 -0.00001 1.89748 A23 1.90487 -0.00000 0.00000 -0.00004 -0.00004 1.90483 A24 1.86381 0.00000 0.00000 0.00002 0.00002 1.86383 A25 1.94176 -0.00001 0.00000 -0.00006 -0.00006 1.94169 A26 1.87360 0.00001 0.00000 0.00004 0.00004 1.87364 A27 1.96734 -0.00000 0.00000 -0.00003 -0.00003 1.96731 A28 1.80933 -0.00000 0.00000 0.00003 0.00003 1.80936 A29 1.98296 0.00001 0.00000 0.00001 0.00001 1.98297 A30 1.87722 -0.00000 0.00000 0.00002 0.00002 1.87725 A31 1.96753 0.00001 0.00000 -0.00007 -0.00007 1.96746 A32 1.94234 -0.00000 0.00000 -0.00002 -0.00002 1.94232 A33 1.89567 -0.00001 0.00000 -0.00003 -0.00003 1.89564 A34 1.93513 -0.00000 0.00000 -0.00001 -0.00001 1.93512 A35 1.93154 -0.00000 0.00000 -0.00002 -0.00002 1.93152 A36 1.78272 0.00001 0.00000 0.00017 0.00017 1.78289 A37 1.92784 -0.00001 0.00000 -0.00003 -0.00003 1.92780 A38 1.94170 0.00000 0.00000 0.00003 0.00003 1.94173 A39 1.93715 -0.00000 0.00000 -0.00001 -0.00001 1.93714 A40 1.88297 0.00000 0.00000 0.00001 0.00001 1.88298 A41 1.89082 0.00000 0.00000 0.00001 0.00001 1.89084 A42 1.88140 -0.00000 0.00000 -0.00001 -0.00001 1.88139 D1 -0.92140 -0.00000 0.00000 -0.00009 -0.00009 -0.92150 D2 1.19012 -0.00000 0.00000 -0.00009 -0.00009 1.19002 D3 -3.05935 -0.00000 0.00000 -0.00009 -0.00009 -3.05944 D4 1.14581 -0.00000 0.00000 -0.00007 -0.00007 1.14574 D5 -3.02585 -0.00000 0.00000 -0.00008 -0.00008 -3.02593 D6 -0.99214 -0.00000 0.00000 -0.00007 -0.00007 -0.99221 D7 -3.08218 0.00000 0.00000 0.00001 0.00001 -3.08216 D8 -0.97065 0.00000 0.00000 0.00001 0.00001 -0.97064 D9 1.06306 0.00000 0.00000 0.00001 0.00001 1.06308 D10 0.91738 0.00001 0.00000 0.00024 0.00024 0.91762 D11 3.10427 0.00000 0.00000 0.00016 0.00016 3.10444 D12 -1.22971 0.00001 0.00000 0.00033 0.00033 -1.22938 D13 -1.17812 0.00000 0.00000 0.00020 0.00020 -1.17792 D14 1.00878 -0.00000 0.00000 0.00012 0.00012 1.00890 D15 2.95798 0.00000 0.00000 0.00029 0.00029 2.95827 D16 3.08850 0.00000 0.00000 0.00016 0.00016 3.08866 D17 -1.00779 -0.00000 0.00000 0.00008 0.00008 -1.00771 D18 0.94141 0.00000 0.00000 0.00025 0.00025 0.94166 D19 0.93861 0.00000 0.00000 -0.00004 -0.00004 0.93857 D20 -1.17180 0.00000 0.00000 -0.00002 -0.00002 -1.17182 D21 3.07798 0.00000 0.00000 -0.00001 -0.00001 3.07797 D22 -1.16374 0.00000 0.00000 -0.00003 -0.00003 -1.16378 D23 3.00903 0.00000 0.00000 -0.00001 -0.00001 3.00902 D24 0.97563 0.00000 0.00000 -0.00000 -0.00000 0.97562 D25 3.06785 -0.00000 0.00000 -0.00007 -0.00007 3.06778 D26 0.95744 -0.00000 0.00000 -0.00005 -0.00005 0.95739 D27 -1.07596 -0.00000 0.00000 -0.00004 -0.00004 -1.07600 D28 -0.95421 -0.00000 0.00000 0.00003 0.00003 -0.95419 D29 1.15623 -0.00000 0.00000 0.00001 0.00001 1.15624 D30 -3.07900 0.00000 0.00000 0.00007 0.00007 -3.07893 D31 1.15723 -0.00000 0.00000 -0.00000 -0.00000 1.15723 D32 -3.01551 -0.00000 0.00000 -0.00001 -0.00001 -3.01553 D33 -0.96756 0.00000 0.00000 0.00004 0.00004 -0.96752 D34 -3.09438 -0.00000 0.00000 -0.00000 -0.00000 -3.09438 D35 -0.98394 -0.00000 0.00000 -0.00002 -0.00002 -0.98395 D36 1.06402 0.00000 0.00000 0.00004 0.00004 1.06406 D37 0.93286 -0.00000 0.00000 0.00012 0.00012 0.93298 D38 -1.03546 -0.00000 0.00000 0.00009 0.00009 -1.03536 D39 -3.09944 0.00000 0.00000 0.00006 0.00006 -3.09938 D40 -1.18826 -0.00000 0.00000 0.00012 0.00012 -1.18813 D41 3.12662 0.00000 0.00000 0.00010 0.00010 3.12671 D42 1.06263 0.00000 0.00000 0.00006 0.00006 1.06269 D43 3.06807 0.00000 0.00000 0.00012 0.00012 3.06819 D44 1.09976 0.00000 0.00000 0.00009 0.00009 1.09985 D45 -0.96422 0.00000 0.00000 0.00006 0.00006 -0.96417 D46 -0.91404 -0.00000 0.00000 -0.00025 -0.00025 -0.91429 D47 -3.10485 -0.00000 0.00000 -0.00016 -0.00016 -3.10501 D48 1.21290 -0.00001 0.00000 -0.00035 -0.00035 1.21256 D49 1.09447 0.00000 0.00000 -0.00021 -0.00021 1.09425 D50 -1.09634 0.00000 0.00000 -0.00013 -0.00013 -1.09646 D51 -3.06177 -0.00001 0.00000 -0.00031 -0.00031 -3.06208 D52 3.12659 0.00000 0.00000 -0.00016 -0.00016 3.12643 D53 0.93579 0.00000 0.00000 -0.00007 -0.00007 0.93571 D54 -1.02965 -0.00001 0.00000 -0.00026 -0.00026 -1.02991 D55 1.01350 0.00000 0.00000 0.00030 0.00030 1.01381 D56 3.10420 0.00000 0.00000 0.00031 0.00031 3.10451 D57 -1.08407 0.00000 0.00000 0.00032 0.00032 -1.08376 D58 -3.04030 -0.00000 0.00000 0.00020 0.00020 -3.04010 D59 -0.94960 -0.00000 0.00000 0.00021 0.00021 -0.94939 D60 1.14531 -0.00000 0.00000 0.00021 0.00021 1.14552 D61 -1.04835 -0.00000 0.00000 0.00026 0.00026 -1.04810 D62 1.04234 -0.00000 0.00000 0.00027 0.00027 1.04261 D63 3.13726 0.00000 0.00000 0.00027 0.00027 3.13752 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001007 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-1.418328D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5292 -DE/DX = 0.0 ! ! R3 R(1,20) 1.1017 -DE/DX = 0.0 ! ! R4 R(1,21) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5364 -DE/DX = 0.0 ! ! R6 R(2,18) 1.097 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5373 -DE/DX = 0.0 ! ! R9 R(3,16) 1.1005 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5395 -DE/DX = 0.0 ! ! R12 R(4,14) 1.0979 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5352 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1043 -DE/DX = 0.0 ! ! R16 R(5,10) 1.5318 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R18 R(6,8) 2.0187 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0959 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0968 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6024 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.4439 -DE/DX = 0.0 ! ! A3 A(2,1,21) 111.0368 -DE/DX = 0.0 ! ! A4 A(6,1,20) 106.6595 -DE/DX = 0.0 ! ! A5 A(6,1,21) 109.9631 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.8794 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4002 -DE/DX = 0.0 ! ! A8 A(1,2,18) 108.7635 -DE/DX = 0.0 ! ! A9 A(1,2,19) 109.5676 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.6594 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.4321 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.8986 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.7783 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.2547 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.0881 -DE/DX = 0.0 ! ! A16 A(4,3,16) 109.1531 -DE/DX = 0.0 ! ! A17 A(4,3,17) 110.0083 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.4049 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.0728 -DE/DX = 0.0 ! ! A20 A(3,4,14) 109.7796 -DE/DX = 0.0 ! ! A21 A(3,4,15) 110.1877 -DE/DX = 0.0 ! ! A22 A(5,4,14) 108.7181 -DE/DX = 0.0 ! ! A23 A(5,4,15) 109.1408 -DE/DX = 0.0 ! ! A24 A(14,4,15) 106.7882 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.2546 -DE/DX = 0.0 ! ! A26 A(4,5,9) 107.3494 -DE/DX = 0.0 ! ! A27 A(4,5,10) 112.7205 -DE/DX = 0.0 ! ! A28 A(6,5,9) 103.6672 -DE/DX = 0.0 ! ! A29 A(6,5,10) 113.6153 -DE/DX = 0.0 ! ! A30 A(9,5,10) 107.557 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.7309 -DE/DX = 0.0 ! ! A32 A(1,6,7) 111.2877 -DE/DX = 0.0 ! ! A33 A(1,6,8) 108.6138 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.8747 -DE/DX = 0.0 ! ! A35 A(5,6,8) 110.669 -DE/DX = 0.0 ! ! A36 A(7,6,8) 102.1426 -DE/DX = 0.0 ! ! A37 A(5,10,11) 110.4568 -DE/DX = 0.0 ! ! A38 A(5,10,12) 111.2512 -DE/DX = 0.0 ! ! A39 A(5,10,13) 110.9903 -DE/DX = 0.0 ! ! A40 A(11,10,12) 107.8864 -DE/DX = 0.0 ! ! A41 A(11,10,13) 108.3363 -DE/DX = 0.0 ! ! A42 A(12,10,13) 107.7963 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.7926 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 68.1887 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -175.2879 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 65.6501 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -173.3686 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -56.8452 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -176.5957 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -55.6144 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 60.909 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 52.5618 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.8617 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -70.4572 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -67.5013 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 57.7986 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 169.4796 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 176.9579 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -57.7422 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 53.9389 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 53.7782 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -67.1393 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 176.3553 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -66.6776 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 172.4048 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 55.8994 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 175.7748 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 54.8572 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -61.6482 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.6724 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 66.2471 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -176.4135 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 66.3042 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -172.7763 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -55.4368 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -177.295 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -56.3755 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 60.9639 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 53.4488 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -59.3272 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) -177.5848 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -68.0821 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 179.1419 -DE/DX = 0.0 ! ! D42 D(14,4,5,10) 60.8843 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 175.7877 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 63.0116 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) -55.2459 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -52.3707 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -177.8945 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 69.4943 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 62.7084 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -62.8154 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -175.4266 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) 179.1404 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 53.6165 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -58.9947 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) 58.0695 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 177.8575 -DE/DX = 0.0 ! ! D57 D(4,5,10,13) -62.1127 -DE/DX = 0.0 ! ! D58 D(6,5,10,11) -174.1961 -DE/DX = 0.0 ! ! D59 D(6,5,10,12) -54.4082 -DE/DX = 0.0 ! ! D60 D(6,5,10,13) 65.6217 -DE/DX = 0.0 ! ! D61 D(9,5,10,11) -60.0663 -DE/DX = 0.0 ! ! D62 D(9,5,10,12) 59.7217 -DE/DX = 0.0 ! ! D63 D(9,5,10,13) 179.7516 -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 0.877054D+00 0.222925D+01 0.743597D+01 x 0.424158D+00 0.107810D+01 0.359616D+01 y -0.767663D+00 -0.195120D+01 -0.650852D+01 z 0.256601D-02 0.652214D-02 0.217555D-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 0.873363D+02 0.129419D+02 0.143998D+02 aniso 0.153511D+02 0.227481D+01 0.253106D+01 xx 0.891538D+02 0.132112D+02 0.146995D+02 yx -0.332118D+01 -0.492148D+00 -0.547589D+00 yy 0.916650D+02 0.135834D+02 0.151135D+02 zx -0.260770D-01 -0.386421D-02 -0.429951D-02 zy -0.613292D+01 -0.908805D+00 -0.101118D+01 zz 0.811900D+02 0.120311D+02 0.133864D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00356242 -0.00765561 0.02896742 6 -1.40249879 2.52974438 0.02263974 6 0.15678742 4.60819171 1.31811840 6 2.81696835 4.83220123 0.17240717 6 4.23706601 2.29318626 0.20113783 6 2.67314757 0.19916844 -1.05801573 1 3.66039306 -1.61018158 -0.96892907 35 2.41455810 0.78789394 -4.81826621 1 4.37277744 1.67854105 2.19083895 6 6.93242766 2.50797610 -0.83218433 1 8.01834320 3.89201794 0.26050646 1 7.92516914 0.69169850 -0.72469129 1 6.92139005 3.10605413 -2.81177096 1 2.68329535 5.49816367 -1.78798368 1 3.92662885 6.24375846 1.21019688 1 0.32132895 4.17862453 3.34626005 1 -0.82927865 6.42694395 1.18292328 1 -1.79220144 3.07122144 -1.94001266 1 -3.23671199 2.30932592 0.96236960 1 0.20739712 -0.68211843 1.98794605 1 -1.06639448 -1.45229028 -0.99555683 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.877054D+00 0.222925D+01 0.743597D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.877054D+00 0.222925D+01 0.743597D+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 0.873363D+02 0.129419D+02 0.143998D+02 aniso 0.153511D+02 0.227481D+01 0.253106D+01 xx 0.881118D+02 0.130568D+02 0.145277D+02 yx 0.850902D+00 0.126091D+00 0.140295D+00 yy 0.799764D+02 0.118513D+02 0.131863D+02 zx -0.196288D+01 -0.290868D+00 -0.323634D+00 zy 0.499141D+01 0.739650D+00 0.822972D+00 zz 0.939206D+02 0.139176D+02 0.154854D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-9\Freq\RB3LYP\6-31G(d)\C7H13Br1\BESSELMAN\26-Jul-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C7H13Br R,S-1-bromo-2-methylcyclohexane\\0,1\C,0.0071489922,-0.0 135779455,-0.0044127345\C,0.0017081702,-0.0076273349,1.5306768822\C,1. 4301726708,0.0003090261,2.0963176563\C,2.2664208183,1.1531061648,1.517 5088123\C,2.2829298798,1.1397122275,-0.0218863331\C,0.8584044232,1.111 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Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 26 minutes 36.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 28.6 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 10:58:40 2020.