Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379064/Gau-22679.inp" -scrdir="/scratch/webmo-13362/379064/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22680. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 20-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; ------------------------------- C6H13Br 3-bromo-3-methylpentane ------------------------------- 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 C 3 B10 2 A9 1 D8 0 H 11 B11 3 A10 2 D9 0 H 11 B12 3 A11 2 D10 0 H 11 B13 3 A12 2 D11 0 Br 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 H 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.53222 B2 1.54242 B3 1.54946 B4 1.53319 B5 1.09541 B6 1.0967 B7 1.09606 B8 1.09863 B9 1.09741 B10 1.5369 B11 1.0969 B12 1.09352 B13 1.09635 B14 1.43991 B15 1.09827 B16 1.09757 B17 1.09593 B18 1.09582 B19 1.09391 A1 115.57987 A2 108.77958 A3 115.65511 A4 110.45939 A5 111.15383 A6 112.53702 A7 108.71255 A8 107.4485 A9 111.78155 A10 111.2134 A11 110.67533 A12 111.29264 A13 105.05493 A14 110.06476 A15 108.85986 A16 110.33411 A17 112.23951 A18 110.53136 D1 -178.33021 D2 171.65331 D3 -176.82762 D4 -58.18223 D5 63.38792 D6 -64.80721 D7 50.22236 D8 58.06587 D9 -179.90969 D10 -60.37122 D11 60.29145 D12 -60.85103 D13 123.10281 D14 -120.42491 D15 173.02008 D16 -67.41825 D17 53.40929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 estimate D2E/DX2 ! ! R2 R(1,18) 1.0959 estimate D2E/DX2 ! ! R3 R(1,19) 1.0958 estimate D2E/DX2 ! ! R4 R(1,20) 1.0939 estimate D2E/DX2 ! ! R5 R(2,3) 1.5424 estimate D2E/DX2 ! ! R6 R(2,16) 1.0983 estimate D2E/DX2 ! ! R7 R(2,17) 1.0976 estimate D2E/DX2 ! ! R8 R(3,4) 1.5495 estimate D2E/DX2 ! ! R9 R(3,11) 1.5369 estimate D2E/DX2 ! ! R10 R(3,15) 1.4399 estimate D2E/DX2 ! ! R11 R(4,5) 1.5332 estimate D2E/DX2 ! ! R12 R(4,9) 1.0986 estimate D2E/DX2 ! ! R13 R(4,10) 1.0974 estimate D2E/DX2 ! ! R14 R(5,6) 1.0954 estimate D2E/DX2 ! ! R15 R(5,7) 1.0967 estimate D2E/DX2 ! ! R16 R(5,8) 1.0961 estimate D2E/DX2 ! ! R17 R(11,12) 1.0969 estimate D2E/DX2 ! ! R18 R(11,13) 1.0935 estimate D2E/DX2 ! ! R19 R(11,14) 1.0964 estimate D2E/DX2 ! ! A1 A(2,1,18) 110.3341 estimate D2E/DX2 ! ! A2 A(2,1,19) 112.2395 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.5314 estimate D2E/DX2 ! ! A4 A(18,1,19) 107.2584 estimate D2E/DX2 ! ! A5 A(18,1,20) 108.1805 estimate D2E/DX2 ! ! A6 A(19,1,20) 108.1475 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.5799 estimate D2E/DX2 ! ! A8 A(1,2,16) 110.0648 estimate D2E/DX2 ! ! A9 A(1,2,17) 108.8599 estimate D2E/DX2 ! ! A10 A(3,2,16) 108.3355 estimate D2E/DX2 ! ! A11 A(3,2,17) 107.0184 estimate D2E/DX2 ! ! A12 A(16,2,17) 106.5784 estimate D2E/DX2 ! ! A13 A(2,3,4) 108.7796 estimate D2E/DX2 ! ! A14 A(2,3,11) 111.7815 estimate D2E/DX2 ! ! A15 A(2,3,15) 105.0549 estimate D2E/DX2 ! ! A16 A(4,3,11) 111.538 estimate D2E/DX2 ! ! A17 A(4,3,15) 109.7702 estimate D2E/DX2 ! ! A18 A(11,3,15) 109.7078 estimate D2E/DX2 ! ! A19 A(3,4,5) 115.6551 estimate D2E/DX2 ! ! A20 A(3,4,9) 108.7126 estimate D2E/DX2 ! ! A21 A(3,4,10) 107.4485 estimate D2E/DX2 ! ! A22 A(5,4,9) 109.4398 estimate D2E/DX2 ! ! A23 A(5,4,10) 108.5791 estimate D2E/DX2 ! ! A24 A(9,4,10) 106.6237 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.4594 estimate D2E/DX2 ! ! A26 A(4,5,7) 111.1538 estimate D2E/DX2 ! ! A27 A(4,5,8) 112.537 estimate D2E/DX2 ! ! A28 A(6,5,7) 107.0221 estimate D2E/DX2 ! ! A29 A(6,5,8) 107.2109 estimate D2E/DX2 ! ! A30 A(7,5,8) 108.2196 estimate D2E/DX2 ! ! A31 A(3,11,12) 111.2134 estimate D2E/DX2 ! ! A32 A(3,11,13) 110.6753 estimate D2E/DX2 ! ! A33 A(3,11,14) 111.2926 estimate D2E/DX2 ! ! A34 A(12,11,13) 107.5925 estimate D2E/DX2 ! ! A35 A(12,11,14) 107.4733 estimate D2E/DX2 ! ! A36 A(13,11,14) 108.4427 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 173.0201 estimate D2E/DX2 ! ! D2 D(18,1,2,16) -63.8771 estimate D2E/DX2 ! ! D3 D(18,1,2,17) 52.5952 estimate D2E/DX2 ! ! D4 D(19,1,2,3) -67.4183 estimate D2E/DX2 ! ! D5 D(19,1,2,16) 55.6846 estimate D2E/DX2 ! ! D6 D(19,1,2,17) 172.1568 estimate D2E/DX2 ! ! D7 D(20,1,2,3) 53.4093 estimate D2E/DX2 ! ! D8 D(20,1,2,16) 176.5121 estimate D2E/DX2 ! ! D9 D(20,1,2,17) -67.0156 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -178.3302 estimate D2E/DX2 ! ! D11 D(1,2,3,11) 58.0659 estimate D2E/DX2 ! ! D12 D(1,2,3,15) -60.851 estimate D2E/DX2 ! ! D13 D(16,2,3,4) 57.6591 estimate D2E/DX2 ! ! D14 D(16,2,3,11) -65.9448 estimate D2E/DX2 ! ! D15 D(16,2,3,15) 175.1383 estimate D2E/DX2 ! ! D16 D(17,2,3,4) -56.91 estimate D2E/DX2 ! ! D17 D(17,2,3,11) 179.4861 estimate D2E/DX2 ! ! D18 D(17,2,3,15) 60.5692 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 171.6533 estimate D2E/DX2 ! ! D20 D(2,3,4,9) -64.8072 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 50.2224 estimate D2E/DX2 ! ! D22 D(11,3,4,5) -64.5976 estimate D2E/DX2 ! ! D23 D(11,3,4,9) 58.9419 estimate D2E/DX2 ! ! D24 D(11,3,4,10) 173.9714 estimate D2E/DX2 ! ! D25 D(15,3,4,5) 57.2125 estimate D2E/DX2 ! ! D26 D(15,3,4,9) -179.248 estimate D2E/DX2 ! ! D27 D(15,3,4,10) -64.2184 estimate D2E/DX2 ! ! D28 D(2,3,11,12) -179.9097 estimate D2E/DX2 ! ! D29 D(2,3,11,13) -60.3712 estimate D2E/DX2 ! ! D30 D(2,3,11,14) 60.2914 estimate D2E/DX2 ! ! D31 D(4,3,11,12) 58.0568 estimate D2E/DX2 ! ! D32 D(4,3,11,13) 177.5953 estimate D2E/DX2 ! ! D33 D(4,3,11,14) -61.7421 estimate D2E/DX2 ! ! D34 D(15,3,11,12) -63.7894 estimate D2E/DX2 ! ! D35 D(15,3,11,13) 55.7491 estimate D2E/DX2 ! ! D36 D(15,3,11,14) 176.4117 estimate D2E/DX2 ! ! D37 D(3,4,5,6) -176.8276 estimate D2E/DX2 ! ! D38 D(3,4,5,7) -58.1822 estimate D2E/DX2 ! ! D39 D(3,4,5,8) 63.3879 estimate D2E/DX2 ! ! D40 D(9,4,5,6) 60.0151 estimate D2E/DX2 ! ! D41 D(9,4,5,7) 178.6605 estimate D2E/DX2 ! ! D42 D(9,4,5,8) -59.7694 estimate D2E/DX2 ! ! D43 D(10,4,5,6) -56.0055 estimate D2E/DX2 ! ! D44 D(10,4,5,7) 62.6399 estimate D2E/DX2 ! ! D45 D(10,4,5,8) -175.79 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 110 maximum allowed number of steps= 120. 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 1.532219 3 6 0 1.391235 0.000000 2.198186 4 6 0 1.208033 -0.042747 3.736188 5 6 0 2.489773 -0.248767 4.551883 6 1 0 2.256516 -0.321691 5.619680 7 1 0 2.993442 -1.180966 4.268893 8 1 0 3.201731 0.575765 4.431021 9 1 0 0.714727 0.884554 4.058289 10 1 0 0.514177 -0.862354 3.962267 11 6 0 2.231572 1.211179 1.763519 12 1 0 3.219017 1.201097 2.241059 13 1 0 2.387761 1.204325 0.681231 14 1 0 1.743022 2.153648 2.037482 15 35 0 2.021016 -1.214394 1.748773 16 1 0 -0.563406 0.864171 1.909015 17 1 0 -0.525976 -0.895612 1.887012 18 1 0 -1.020014 -0.124879 -0.380827 19 1 0 0.389494 0.936540 -0.414746 20 1 0 0.610654 -0.822525 -0.383656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532219 0.000000 3 C 2.601453 1.542416 0.000000 4 C 3.926865 2.513693 1.549464 0.000000 5 C 5.194275 3.921636 2.609322 1.533186 0.000000 6 H 6.064334 4.680031 3.543842 2.173630 1.095407 7 H 5.345916 4.224306 2.872207 2.183346 1.096704 8 H 5.496957 4.357252 2.931715 2.200041 1.096059 9 H 4.214615 2.770253 2.167967 1.098629 2.163063 10 H 4.087492 2.629290 2.150550 1.097408 2.151073 11 C 3.091419 2.549582 1.536899 2.551741 3.158019 12 H 4.102079 3.508156 2.187523 2.797608 2.823794 13 H 2.759688 2.806418 2.178214 3.504241 4.135678 14 H 3.439136 2.816313 2.188100 2.827713 3.556888 15 Br 2.935552 2.367732 1.439913 2.446123 3.001599 16 H 2.169921 1.098268 2.156626 2.701677 4.188710 17 H 2.153970 1.097566 2.138843 2.674626 4.076112 18 H 1.095925 2.171582 3.532849 4.681960 6.055211 19 H 1.095822 2.195332 2.950933 4.342725 5.521189 20 H 1.093910 2.172561 2.819887 4.235331 5.312234 6 7 8 9 10 6 H 0.000000 7 H 1.762396 0.000000 8 H 1.764021 1.776449 0.000000 9 H 2.504013 3.082737 2.533667 0.000000 10 H 2.464768 2.518390 3.083969 1.761001 0.000000 11 C 4.149734 3.546788 2.908699 2.770104 3.476130 12 H 3.828887 3.136434 2.277559 3.110305 3.812682 13 H 5.170515 4.350607 3.888259 3.782303 4.306585 14 H 4.384418 4.202665 3.216610 2.598394 3.783004 15 Br 3.979485 2.701432 3.434125 3.383170 2.700750 16 H 4.809082 4.733157 4.540920 2.500684 2.891006 17 H 4.690891 4.259236 4.746866 3.069655 2.321574 18 H 6.839625 6.232419 6.439559 4.871759 4.664770 19 H 6.440746 5.762017 5.614294 4.485145 4.733899 20 H 6.244977 5.239501 5.643581 4.759814 4.347176 11 12 13 14 15 11 C 0.000000 12 H 1.096902 0.000000 13 H 1.093521 1.767501 0.000000 14 H 1.096351 1.768434 1.776604 0.000000 15 Br 2.434740 2.740830 2.669148 3.391806 0.000000 16 H 2.820193 3.811889 3.214428 2.645537 3.320445 17 H 3.472448 4.306566 3.788602 3.803812 2.570584 18 H 4.117777 5.157701 3.808895 4.321374 3.869122 19 H 2.865923 3.889665 2.294765 3.053983 3.459653 20 H 3.372490 4.217550 2.898312 4.000222 2.586491 16 17 18 19 20 16 H 0.000000 17 H 1.760319 0.000000 18 H 2.535762 2.445649 0.000000 19 H 2.512592 3.081064 1.764786 0.000000 20 H 3.078912 2.540315 1.773639 1.773186 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.568740 0.481045 -0.162217 2 6 0 1.216763 0.915569 -0.737578 3 6 0 -0.023882 0.445176 0.048920 4 6 0 -1.296397 0.932515 -0.688675 5 6 0 -2.624634 0.384714 -0.153548 6 1 0 -3.459768 0.737268 -0.768507 7 1 0 -2.642441 -0.711369 -0.185870 8 1 0 -2.824665 0.700468 0.876807 9 1 0 -1.318129 2.030696 -0.666019 10 1 0 -1.197539 0.642128 -1.742338 11 6 0 0.005617 0.933446 1.505896 12 1 0 -0.879571 0.592552 2.056739 13 1 0 0.887050 0.546792 2.024899 14 1 0 0.024635 2.028367 1.558534 15 35 0 0.036549 -0.993125 0.017499 16 1 0 1.177569 2.009848 -0.822489 17 1 0 1.120713 0.518767 -1.756388 18 1 0 3.379378 0.752283 -0.848037 19 1 0 2.783117 0.959639 0.799977 20 1 0 2.593199 -0.602849 -0.016570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6370106 1.5717083 1.2917869 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 612.0770699884 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 6.90D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=59256108. 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) = -2807.96873326 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0059 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88950 -61.85453 -56.37283 -56.36904 -56.36896 Alpha occ. eigenvalues -- -10.21593 -10.18577 -10.18457 -10.17934 -10.17443 Alpha occ. eigenvalues -- -10.17368 -8.57345 -6.52734 -6.51318 -6.51308 Alpha occ. eigenvalues -- -2.64640 -2.63898 -2.63890 -2.62776 -2.62775 Alpha occ. eigenvalues -- -0.96668 -0.76111 -0.75550 -0.71376 -0.65888 Alpha occ. eigenvalues -- -0.60768 -0.52995 -0.49365 -0.47382 -0.44874 Alpha occ. eigenvalues -- -0.44763 -0.40814 -0.40262 -0.39063 -0.38201 Alpha occ. eigenvalues -- -0.35906 -0.34241 -0.34099 -0.33853 -0.33699 Alpha occ. eigenvalues -- -0.23730 -0.23302 Alpha virt. eigenvalues -- 0.07797 0.11742 0.12553 0.13075 0.14332 Alpha virt. eigenvalues -- 0.15388 0.15940 0.16040 0.16281 0.16991 Alpha virt. eigenvalues -- 0.17571 0.19867 0.20086 0.21586 0.22012 Alpha virt. eigenvalues -- 0.22390 0.23199 0.25057 0.27496 0.35440 Alpha virt. eigenvalues -- 0.42633 0.42990 0.47976 0.49373 0.50132 Alpha virt. eigenvalues -- 0.51406 0.54241 0.55334 0.56278 0.56517 Alpha virt. eigenvalues -- 0.61704 0.62730 0.64101 0.65883 0.67461 Alpha virt. eigenvalues -- 0.68248 0.73176 0.74388 0.76212 0.79330 Alpha virt. eigenvalues -- 0.82408 0.84593 0.88422 0.88899 0.89985 Alpha virt. eigenvalues -- 0.90616 0.91232 0.91508 0.92172 0.93935 Alpha virt. eigenvalues -- 0.95868 0.97031 0.97430 0.99749 1.01278 Alpha virt. eigenvalues -- 1.02318 1.04029 1.06883 1.09114 1.31844 Alpha virt. eigenvalues -- 1.34648 1.36764 1.46795 1.52044 1.56951 Alpha virt. eigenvalues -- 1.58202 1.63251 1.65808 1.70623 1.78388 Alpha virt. eigenvalues -- 1.81517 1.85833 1.87419 1.90403 1.96173 Alpha virt. eigenvalues -- 1.96863 1.97503 2.03668 2.05890 2.07414 Alpha virt. eigenvalues -- 2.09333 2.12606 2.20167 2.28524 2.29013 Alpha virt. eigenvalues -- 2.31542 2.33547 2.34214 2.36138 2.42150 Alpha virt. eigenvalues -- 2.48004 2.51775 2.58228 2.65841 2.74033 Alpha virt. eigenvalues -- 2.76210 4.11474 4.21465 4.27753 4.41200 Alpha virt. eigenvalues -- 4.44920 4.60932 8.82087 76.51818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.115274 0.374138 -0.034950 0.004434 -0.000136 0.000001 2 C 0.374138 5.174289 0.411117 -0.068425 0.004631 -0.000034 3 C -0.034950 0.411117 4.742877 0.404981 -0.035902 0.004046 4 C 0.004434 -0.068425 0.404981 5.151945 0.370409 -0.025874 5 C -0.000136 0.004631 -0.035902 0.370409 5.106855 0.370998 6 H 0.000001 -0.000034 0.004046 -0.025874 0.370998 0.568518 7 H 0.000000 0.000216 -0.008989 -0.038067 0.374503 -0.029259 8 H 0.000002 0.000032 -0.004755 -0.034630 0.375278 -0.030696 9 H -0.000106 -0.002424 -0.035038 0.343421 -0.036655 -0.002305 10 H 0.000077 -0.008379 -0.035290 0.367674 -0.039715 -0.003869 11 C -0.008159 -0.055244 0.386367 -0.058000 -0.007840 0.000040 12 H 0.000094 0.005614 -0.027792 -0.008059 0.002602 -0.000062 13 H 0.002745 -0.008494 -0.028379 0.005524 0.000055 0.000000 14 H 0.000105 -0.002743 -0.027839 -0.001560 0.000135 -0.000010 15 Br -0.030699 -0.163026 0.259630 -0.138330 -0.019554 0.000482 16 H -0.034779 0.333913 -0.040262 -0.001704 -0.000095 -0.000014 17 H -0.039963 0.371675 -0.035213 -0.008799 0.000020 -0.000005 18 H 0.371378 -0.026039 0.004080 -0.000033 0.000001 0.000000 19 H 0.375055 -0.034299 -0.005143 0.000044 0.000000 0.000000 20 H 0.373284 -0.042453 -0.009151 0.000254 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000002 -0.000106 0.000077 -0.008159 0.000094 2 C 0.000216 0.000032 -0.002424 -0.008379 -0.055244 0.005614 3 C -0.008989 -0.004755 -0.035038 -0.035290 0.386367 -0.027792 4 C -0.038067 -0.034630 0.343421 0.367674 -0.058000 -0.008059 5 C 0.374503 0.375278 -0.036655 -0.039715 -0.007840 0.002602 6 H -0.029259 -0.030696 -0.002305 -0.003869 0.000040 -0.000062 7 H 0.542620 -0.029513 0.005333 -0.003336 -0.000028 0.000327 8 H -0.029513 0.569569 -0.003574 0.005079 0.002721 0.003629 9 H 0.005333 -0.003574 0.621555 -0.033302 -0.003971 -0.000021 10 H -0.003336 0.005079 -0.033302 0.597091 0.006621 0.000000 11 C -0.000028 0.002721 -0.003971 0.006621 5.270068 0.368472 12 H 0.000327 0.003629 -0.000021 0.000000 0.368472 0.554570 13 H -0.000029 -0.000107 -0.000088 -0.000180 0.369875 -0.029289 14 H -0.000003 -0.000018 0.001749 -0.000106 0.340655 -0.028775 15 Br 0.017969 -0.000361 0.012851 -0.001386 -0.154231 0.000228 16 H -0.000002 -0.000003 0.004522 -0.000095 -0.002827 -0.000148 17 H -0.000002 0.000006 -0.000131 0.008108 0.006818 -0.000174 18 H 0.000000 0.000000 -0.000010 -0.000009 0.000062 -0.000001 19 H 0.000000 0.000000 -0.000007 0.000007 0.002792 -0.000078 20 H -0.000001 0.000000 -0.000003 -0.000005 -0.000505 -0.000048 13 14 15 16 17 18 1 C 0.002745 0.000105 -0.030699 -0.034779 -0.039963 0.371378 2 C -0.008494 -0.002743 -0.163026 0.333913 0.371675 -0.026039 3 C -0.028379 -0.027839 0.259630 -0.040262 -0.035213 0.004080 4 C 0.005524 -0.001560 -0.138330 -0.001704 -0.008799 -0.000033 5 C 0.000055 0.000135 -0.019554 -0.000095 0.000020 0.000001 6 H 0.000000 -0.000010 0.000482 -0.000014 -0.000005 0.000000 7 H -0.000029 -0.000003 0.017969 -0.000002 -0.000002 0.000000 8 H -0.000107 -0.000018 -0.000361 -0.000003 0.000006 0.000000 9 H -0.000088 0.001749 0.012851 0.004522 -0.000131 -0.000010 10 H -0.000180 -0.000106 -0.001386 -0.000095 0.008108 -0.000009 11 C 0.369875 0.340655 -0.154231 -0.002827 0.006818 0.000062 12 H -0.029289 -0.028775 0.000228 -0.000148 -0.000174 -0.000001 13 H 0.553339 -0.027722 -0.000510 0.000033 -0.000014 -0.000032 14 H -0.027722 0.594862 0.012094 0.001476 -0.000086 -0.000009 15 Br -0.000510 0.012094 35.285949 0.016138 -0.005217 0.000548 16 H 0.000033 0.001476 0.016138 0.633797 -0.033144 -0.001653 17 H -0.000014 -0.000086 -0.005217 -0.033144 0.593535 -0.004562 18 H -0.000032 -0.000009 0.000548 -0.001653 -0.004562 0.565524 19 H 0.002590 0.000195 0.000470 -0.003810 0.004988 -0.030571 20 H 0.000632 0.000024 0.021072 0.005527 -0.002793 -0.027045 19 20 1 C 0.375055 0.373284 2 C -0.034299 -0.042453 3 C -0.005143 -0.009151 4 C 0.000044 0.000254 5 C 0.000000 0.000001 6 H 0.000000 0.000000 7 H 0.000000 -0.000001 8 H 0.000000 0.000000 9 H -0.000007 -0.000003 10 H 0.000007 -0.000005 11 C 0.002792 -0.000505 12 H -0.000078 -0.000048 13 H 0.002590 0.000632 14 H 0.000195 0.000024 15 Br 0.000470 0.021072 16 H -0.003810 0.005527 17 H 0.004988 -0.002793 18 H -0.030571 -0.027045 19 H 0.569299 -0.029568 20 H -0.029568 0.539811 Mulliken charges: 1 1 C -0.467797 2 C -0.264064 3 C 0.115608 4 C -0.265202 5 C -0.465593 6 H 0.148043 7 H 0.168259 8 H 0.147340 9 H 0.128205 10 H 0.141017 11 C -0.463686 12 H 0.158910 13 H 0.160050 14 H 0.137573 15 Br -0.114117 16 H 0.123129 17 H 0.144952 18 H 0.148370 19 H 0.148037 20 H 0.170967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000423 2 C 0.004017 3 C 0.115608 4 C 0.004019 5 C -0.001952 11 C -0.007153 15 Br -0.114117 Electronic spatial extent (au): = 1098.3616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0240 Y= 1.2429 Z= -0.0211 Tot= 1.2433 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2148 YY= -59.0748 ZZ= -57.4939 XY= -0.1711 XZ= 0.0314 YZ= 0.2339 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7131 YY= -1.1470 ZZ= 0.4339 XY= -0.1711 XZ= 0.0314 YZ= 0.2339 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8348 YYY= -33.6531 ZZZ= 0.4645 XYY= 0.4217 XXY= -9.9328 XXZ= -1.0545 XZZ= 0.3999 YZZ= -9.9956 YYZ= 0.3042 XYZ= -0.0382 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -848.5163 YYYY= -333.3937 ZZZZ= -257.2169 XXXY= -1.7693 XXXZ= 0.0155 YYYX= -2.2486 YYYZ= 0.7294 ZZZX= -0.5791 ZZZY= -0.7254 XXYY= -200.2716 XXZZ= -179.2634 YYZZ= -104.2717 XXYZ= -1.0675 YYXZ= 0.6665 ZZXY= -0.4909 N-N= 6.120770699884D+02 E-N=-7.904473135529D+03 KE= 2.791502869645D+03 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 -0.002583322 0.002479704 -0.001339212 2 6 -0.032935789 0.032923779 0.004655639 3 6 -0.244824291 0.464276675 0.168970405 4 6 -0.011398389 0.022711562 0.019043598 5 6 0.001368386 -0.001508868 0.001570140 6 1 -0.001685407 0.000885015 -0.000398913 7 1 -0.000031818 0.002085749 0.000159840 8 1 -0.000579453 -0.000189863 -0.000442510 9 1 -0.000588412 0.000427349 0.002347028 10 1 -0.000059482 -0.000453861 -0.001156517 11 6 -0.006427169 0.031322440 0.007490093 12 1 -0.001945645 -0.002709813 -0.000918229 13 1 -0.000194044 -0.000824694 0.000608499 14 1 0.000767986 0.003195400 -0.001037182 15 35 0.306684211 -0.557328748 -0.196997552 16 1 -0.004804089 0.001757793 -0.002715102 17 1 0.000995549 0.000424093 0.000411628 18 1 0.000395103 -0.000196133 0.001147660 19 1 -0.000181062 0.000044115 0.000556348 20 1 -0.001972863 0.000678307 -0.001955660 ------------------------------------------------------------------- Cartesian Forces: Max 0.557328748 RMS 0.111945377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.665661055 RMS 0.066971292 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00278 0.00327 0.00340 Eigenvalues --- 0.03201 0.03210 0.04283 0.04722 0.04725 Eigenvalues --- 0.05293 0.05402 0.05423 0.05482 0.05555 Eigenvalues --- 0.05594 0.06244 0.07230 0.08774 0.08780 Eigenvalues --- 0.12528 0.12534 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17725 0.18253 0.21975 0.21979 Eigenvalues --- 0.27697 0.28306 0.28795 0.29131 0.29219 Eigenvalues --- 0.33834 0.33874 0.33953 0.33970 0.34027 Eigenvalues --- 0.34049 0.34089 0.34122 0.34137 0.34148 Eigenvalues --- 0.34195 0.34365 0.34409 0.89092 RFO step: Lambda=-3.63961415D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.03187481 RMS(Int)= 0.00946325 Iteration 2 RMS(Cart)= 0.00927823 RMS(Int)= 0.00004222 Iteration 3 RMS(Cart)= 0.00000961 RMS(Int)= 0.00004131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89547 0.00159 0.00000 0.00135 0.00135 2.89682 R2 2.07100 -0.00074 0.00000 -0.00059 -0.00059 2.07041 R3 2.07080 -0.00024 0.00000 -0.00019 -0.00019 2.07061 R4 2.06719 -0.00092 0.00000 -0.00073 -0.00073 2.06646 R5 2.91474 0.03673 0.00000 0.03156 0.03156 2.94630 R6 2.07543 0.00292 0.00000 0.00231 0.00231 2.07773 R7 2.07410 -0.00069 0.00000 -0.00054 -0.00054 2.07355 R8 2.92806 0.02184 0.00000 0.01895 0.01895 2.94701 R9 2.90432 0.01841 0.00000 0.01570 0.01570 2.92002 R10 2.72104 0.66566 0.00000 0.29489 0.29489 3.01593 R11 2.89730 -0.00047 0.00000 -0.00040 -0.00040 2.89690 R12 2.07611 0.00132 0.00000 0.00104 0.00104 2.07715 R13 2.07380 0.00014 0.00000 0.00011 0.00011 2.07391 R14 2.07002 -0.00009 0.00000 -0.00007 -0.00007 2.06995 R15 2.07247 -0.00183 0.00000 -0.00145 -0.00145 2.07102 R16 2.07125 -0.00047 0.00000 -0.00037 -0.00037 2.07088 R17 2.07284 -0.00213 0.00000 -0.00168 -0.00168 2.07117 R18 2.06646 -0.00062 0.00000 -0.00049 -0.00049 2.06597 R19 2.07180 0.00214 0.00000 0.00169 0.00169 2.07349 A1 1.92569 -0.00210 0.00000 -0.00233 -0.00233 1.92337 A2 1.95895 -0.00097 0.00000 -0.00101 -0.00101 1.95794 A3 1.92914 0.00401 0.00000 0.00434 0.00434 1.93348 A4 1.87201 0.00089 0.00000 0.00079 0.00079 1.87280 A5 1.88811 -0.00118 0.00000 -0.00130 -0.00129 1.88681 A6 1.88753 -0.00075 0.00000 -0.00060 -0.00060 1.88693 A7 2.01725 0.01047 0.00000 0.01010 0.01011 2.02736 A8 1.92099 -0.00780 0.00000 -0.00844 -0.00845 1.91254 A9 1.89996 -0.00071 0.00000 -0.00025 -0.00025 1.89971 A10 1.89081 0.00072 0.00000 0.00153 0.00155 1.89236 A11 1.86782 -0.00454 0.00000 -0.00430 -0.00430 1.86352 A12 1.86014 0.00139 0.00000 0.00087 0.00086 1.86101 A13 1.89856 -0.01189 0.00000 -0.01419 -0.01434 1.88422 A14 1.95096 -0.00880 0.00000 -0.01105 -0.01123 1.93973 A15 1.83355 0.02088 0.00000 0.02601 0.02608 1.85964 A16 1.94670 -0.00176 0.00000 -0.00543 -0.00567 1.94104 A17 1.91585 0.00278 0.00000 0.00464 0.00473 1.92058 A18 1.91476 0.00011 0.00000 0.00188 0.00195 1.91671 A19 2.01856 0.00430 0.00000 0.00415 0.00415 2.02272 A20 1.89739 0.00062 0.00000 0.00099 0.00100 1.89839 A21 1.87533 -0.00268 0.00000 -0.00276 -0.00276 1.87257 A22 1.91008 -0.00325 0.00000 -0.00346 -0.00346 1.90662 A23 1.89506 0.00023 0.00000 0.00049 0.00049 1.89556 A24 1.86094 0.00056 0.00000 0.00035 0.00035 1.86128 A25 1.92788 -0.00255 0.00000 -0.00271 -0.00271 1.92517 A26 1.94000 0.00137 0.00000 0.00152 0.00152 1.94152 A27 1.96414 -0.00071 0.00000 -0.00081 -0.00081 1.96333 A28 1.86789 0.00113 0.00000 0.00131 0.00131 1.86920 A29 1.87118 0.00119 0.00000 0.00115 0.00114 1.87233 A30 1.88879 -0.00032 0.00000 -0.00033 -0.00033 1.88846 A31 1.94104 -0.00398 0.00000 -0.00430 -0.00430 1.93674 A32 1.93165 -0.00152 0.00000 -0.00172 -0.00172 1.92993 A33 1.94242 0.00503 0.00000 0.00552 0.00552 1.94794 A34 1.87784 0.00126 0.00000 0.00100 0.00099 1.87883 A35 1.87576 0.00035 0.00000 0.00056 0.00057 1.87633 A36 1.89268 -0.00115 0.00000 -0.00108 -0.00108 1.89161 D1 3.01977 -0.00022 0.00000 -0.00002 0.00000 3.01977 D2 -1.11487 0.00226 0.00000 0.00276 0.00274 -1.11212 D3 0.91796 -0.00087 0.00000 -0.00109 -0.00109 0.91687 D4 -1.17667 -0.00116 0.00000 -0.00126 -0.00125 -1.17792 D5 0.97188 0.00132 0.00000 0.00151 0.00150 0.97338 D6 3.00470 -0.00181 0.00000 -0.00234 -0.00234 3.00237 D7 0.93217 0.00003 0.00000 0.00032 0.00033 0.93250 D8 3.08072 0.00251 0.00000 0.00309 0.00308 3.08380 D9 -1.16964 -0.00062 0.00000 -0.00076 -0.00076 -1.17040 D10 -3.11245 -0.01078 0.00000 -0.01542 -0.01534 -3.12779 D11 1.01344 0.00577 0.00000 0.00892 0.00888 1.02232 D12 -1.06205 -0.00234 0.00000 -0.00324 -0.00324 -1.06530 D13 1.00634 -0.00860 0.00000 -0.01278 -0.01272 0.99362 D14 -1.15095 0.00795 0.00000 0.01157 0.01150 -1.13946 D15 3.05674 -0.00016 0.00000 -0.00060 -0.00062 3.05612 D16 -0.99327 -0.00828 0.00000 -0.01237 -0.01230 -1.00557 D17 3.13262 0.00827 0.00000 0.01197 0.01191 -3.13865 D18 1.05713 0.00016 0.00000 -0.00019 -0.00021 1.05692 D19 2.99592 0.01475 0.00000 0.01942 0.01939 3.01531 D20 -1.13110 0.01405 0.00000 0.01864 0.01862 -1.11248 D21 0.87655 0.01362 0.00000 0.01812 0.01809 0.89464 D22 -1.12744 -0.00594 0.00000 -0.00819 -0.00816 -1.13560 D23 1.02873 -0.00664 0.00000 -0.00897 -0.00894 1.01979 D24 3.03637 -0.00707 0.00000 -0.00950 -0.00946 3.02691 D25 0.99855 -0.00507 0.00000 -0.00624 -0.00625 0.99230 D26 -3.12847 -0.00577 0.00000 -0.00702 -0.00702 -3.13549 D27 -1.12082 -0.00619 0.00000 -0.00754 -0.00755 -1.12837 D28 -3.14002 -0.01332 0.00000 -0.01735 -0.01734 3.12583 D29 -1.05368 -0.01535 0.00000 -0.02004 -0.02003 -1.07370 D30 1.05228 -0.01447 0.00000 -0.01887 -0.01885 1.03343 D31 1.01328 0.00961 0.00000 0.01279 0.01277 1.02605 D32 3.09962 0.00758 0.00000 0.01010 0.01009 3.10971 D33 -1.07760 0.00847 0.00000 0.01127 0.01126 -1.06634 D34 -1.11333 0.00719 0.00000 0.00924 0.00924 -1.10410 D35 0.97300 0.00516 0.00000 0.00655 0.00655 0.97956 D36 3.07897 0.00605 0.00000 0.00772 0.00772 3.08669 D37 -3.08622 0.00014 0.00000 0.00007 0.00007 -3.08615 D38 -1.01547 0.00078 0.00000 0.00092 0.00092 -1.01455 D39 1.10633 0.00086 0.00000 0.00103 0.00102 1.10735 D40 1.04746 -0.00123 0.00000 -0.00152 -0.00152 1.04594 D41 3.11821 -0.00059 0.00000 -0.00067 -0.00067 3.11754 D42 -1.04317 -0.00051 0.00000 -0.00057 -0.00057 -1.04374 D43 -0.97748 -0.00025 0.00000 -0.00032 -0.00032 -0.97780 D44 1.09327 0.00039 0.00000 0.00053 0.00053 1.09380 D45 -3.06811 0.00047 0.00000 0.00063 0.00063 -3.06748 Item Value Threshold Converged? Maximum Force 0.665661 0.000450 NO RMS Force 0.066971 0.000300 NO Maximum Displacement 0.259622 0.001800 NO RMS Displacement 0.039600 0.001200 NO Predicted change in Energy=-1.631934D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025238 0.014274 -0.005772 2 6 0 -0.001030 0.001165 1.526912 3 6 0 1.409046 -0.012975 2.191989 4 6 0 1.210927 -0.045336 3.738504 5 6 0 2.482867 -0.236724 4.572498 6 1 0 2.233140 -0.302113 5.637016 7 1 0 2.997199 -1.166629 4.304501 8 1 0 3.190195 0.591930 4.454448 9 1 0 0.709407 0.881734 4.050298 10 1 0 0.518920 -0.867405 3.961573 11 6 0 2.241022 1.215550 1.760468 12 1 0 3.225595 1.211188 2.241967 13 1 0 2.400917 1.210679 0.678973 14 1 0 1.744683 2.155513 2.032617 15 35 0 2.128156 -1.351781 1.704577 16 1 0 -0.558035 0.867535 1.911651 17 1 0 -0.527617 -0.893589 1.882074 18 1 0 -1.052422 -0.101413 -0.368926 19 1 0 0.362281 0.952795 -0.417613 20 1 0 0.572761 -0.807055 -0.410267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532931 0.000000 3 C 2.624513 1.559116 0.000000 4 C 3.943509 2.522329 1.559490 0.000000 5 C 5.226294 3.937249 2.621064 1.532973 0.000000 6 H 6.086167 4.687905 3.554004 2.171452 1.095371 7 H 5.395193 4.250662 2.883722 2.183671 1.095939 8 H 5.528676 4.370743 2.942299 2.199133 1.095864 9 H 4.212351 2.765430 2.177915 1.099180 2.160740 10 H 4.100402 2.636729 2.157268 1.097465 2.151295 11 C 3.114258 2.560484 1.545208 2.561944 3.174130 12 H 4.129510 3.519456 2.191101 2.806664 2.842441 13 H 2.790428 2.819801 2.184114 3.514880 4.154664 14 H 3.445658 2.818594 2.200090 2.835258 3.566331 15 Br 3.070587 2.528925 1.595960 2.585530 3.097441 16 H 2.165281 1.099489 2.173315 2.701842 4.188864 17 H 2.154197 1.097278 2.149928 2.681119 4.090582 18 H 1.095615 2.170288 3.553158 4.690083 6.077355 19 H 1.095722 2.195170 2.972954 4.357726 5.550950 20 H 1.093526 2.176032 2.846343 4.266119 5.366724 6 7 8 9 10 6 H 0.000000 7 H 1.762603 0.000000 8 H 1.764577 1.775461 0.000000 9 H 2.498185 3.081299 2.530144 0.000000 10 H 2.462765 2.519722 3.083552 1.761717 0.000000 11 C 4.163050 3.566326 2.923587 2.774995 3.485570 12 H 3.847259 3.155982 2.297783 3.116056 3.821477 13 H 5.186413 4.376254 3.906408 3.786192 4.316922 14 H 4.389785 4.215078 3.224836 2.601029 3.789644 15 Br 4.071473 2.747567 3.530967 3.536078 2.813946 16 H 4.799696 4.743759 4.537731 2.486046 2.893446 17 H 4.698000 4.285677 4.758781 3.063200 2.328141 18 H 6.848835 6.274953 6.461073 4.858000 4.670020 19 H 6.460142 5.808022 5.644848 4.481940 4.744991 20 H 6.291379 5.313778 5.698559 4.771512 4.372588 11 12 13 14 15 11 C 0.000000 12 H 1.096013 0.000000 13 H 1.093263 1.767214 0.000000 14 H 1.097245 1.768807 1.776431 0.000000 15 Br 2.570418 2.839360 2.773529 3.543413 0.000000 16 H 2.824658 3.813537 3.223762 2.641218 3.490539 17 H 3.482616 4.318125 3.801540 3.805658 2.700847 18 H 4.137087 5.180841 3.839952 4.322606 3.997363 19 H 2.888381 3.916465 2.329172 3.059607 3.596258 20 H 3.403839 4.259716 2.932550 4.014709 2.681146 16 17 18 19 20 16 H 0.000000 17 H 1.761634 0.000000 18 H 2.526720 2.443351 0.000000 19 H 2.505938 3.080522 1.764968 0.000000 20 H 3.078028 2.544238 1.772247 1.772407 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596408 0.561070 -0.166065 2 6 0 1.235306 0.994186 -0.722565 3 6 0 -0.017564 0.494181 0.059197 4 6 0 -1.286431 1.023774 -0.676680 5 6 0 -2.629472 0.495593 -0.159695 6 1 0 -3.450922 0.879868 -0.774016 7 1 0 -2.672556 -0.598257 -0.211823 8 1 0 -2.828242 0.797060 0.874967 9 1 0 -1.288069 2.122083 -0.632950 10 1 0 -1.187099 0.751484 -1.735180 11 6 0 0.016015 0.970294 1.528842 12 1 0 -0.873644 0.630785 2.071507 13 1 0 0.892195 0.566964 2.043485 14 1 0 0.047321 2.064887 1.598375 15 35 0 0.019929 -1.100452 0.006001 16 1 0 1.193368 2.091315 -0.781103 17 1 0 1.137336 0.620968 -1.749759 18 1 0 3.397433 0.857877 -0.852095 19 1 0 2.811724 1.021061 0.804838 20 1 0 2.638079 -0.524877 -0.044486 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3120181 1.5555253 1.2021119 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 590.1884553114 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.10D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379064/Gau-22680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.008506 0.000366 0.004757 Ang= -1.12 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=59256108. 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) = -2808.10981420 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0062 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 -0.000794469 0.001864258 0.000242885 2 6 -0.012594276 0.016659623 0.004619961 3 6 -0.116959776 0.208844678 0.072943054 4 6 -0.004351257 0.010424581 0.006218803 5 6 0.000836280 -0.001147900 0.001364891 6 1 -0.001150697 0.000827794 -0.000040307 7 1 -0.000000918 0.001603093 -0.000208307 8 1 -0.000401300 -0.000113798 -0.000451656 9 1 -0.000277392 -0.000001174 -0.000346297 10 1 -0.000195382 -0.000157427 -0.000190600 11 6 -0.004076883 0.012872302 0.005271804 12 1 -0.000907787 -0.001505405 -0.001011499 13 1 0.000260339 -0.000017014 0.000127571 14 1 -0.000593321 0.000380448 -0.000349149 15 35 0.143349229 -0.251005293 -0.086989147 16 1 -0.001349591 0.000399827 -0.000999046 17 1 -0.000039471 0.000201845 0.000111191 18 1 0.000151468 -0.000163092 0.000584388 19 1 0.000057344 0.000023084 0.000407211 20 1 -0.000962140 0.000009569 -0.001305751 ------------------------------------------------------------------- Cartesian Forces: Max 0.251005293 RMS 0.050759962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.301718578 RMS 0.030358115 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.41D-01 DEPred=-1.63D-01 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.1974D-01 Trust test= 8.65D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05018076 RMS(Int)= 0.03885242 Iteration 2 RMS(Cart)= 0.01973887 RMS(Int)= 0.01884543 Iteration 3 RMS(Cart)= 0.01836581 RMS(Int)= 0.00025282 Iteration 4 RMS(Cart)= 0.00000401 RMS(Int)= 0.00025280 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89682 0.00011 0.00269 0.00000 0.00269 2.89951 R2 2.07041 -0.00032 -0.00117 0.00000 -0.00117 2.06924 R3 2.07061 -0.00012 -0.00038 0.00000 -0.00038 2.07024 R4 2.06646 -0.00005 -0.00145 0.00000 -0.00145 2.06501 R5 2.94630 0.01266 0.06312 0.00000 0.06312 3.00942 R6 2.07773 0.00065 0.00461 0.00000 0.00461 2.08235 R7 2.07355 -0.00011 -0.00109 0.00000 -0.00109 2.07246 R8 2.94701 0.00676 0.03789 0.00000 0.03789 2.98490 R9 2.92002 0.00533 0.03140 0.00000 0.03140 2.95142 R10 3.01593 0.30172 0.58977 0.00000 0.58977 3.60570 R11 2.89690 -0.00038 -0.00081 0.00000 -0.00081 2.89609 R12 2.07715 0.00003 0.00208 0.00000 0.00208 2.07923 R13 2.07391 0.00020 0.00022 0.00000 0.00022 2.07412 R14 2.06995 0.00017 -0.00014 0.00000 -0.00014 2.06981 R15 2.07102 -0.00131 -0.00289 0.00000 -0.00289 2.06813 R16 2.07088 -0.00029 -0.00074 0.00000 -0.00074 2.07014 R17 2.07117 -0.00125 -0.00336 0.00000 -0.00336 2.06781 R18 2.06597 -0.00008 -0.00098 0.00000 -0.00098 2.06499 R19 2.07349 0.00050 0.00338 0.00000 0.00338 2.07687 A1 1.92337 -0.00113 -0.00466 0.00000 -0.00465 1.91871 A2 1.95794 -0.00072 -0.00202 0.00000 -0.00203 1.95590 A3 1.93348 0.00235 0.00868 0.00000 0.00869 1.94216 A4 1.87280 0.00060 0.00158 0.00000 0.00156 1.87436 A5 1.88681 -0.00075 -0.00259 0.00000 -0.00257 1.88424 A6 1.88693 -0.00040 -0.00120 0.00000 -0.00121 1.88572 A7 2.02736 0.00441 0.02022 0.00000 0.02024 2.04759 A8 1.91254 -0.00316 -0.01690 0.00000 -0.01697 1.89557 A9 1.89971 -0.00030 -0.00050 0.00000 -0.00051 1.89920 A10 1.89236 -0.00026 0.00310 0.00000 0.00323 1.89559 A11 1.86352 -0.00143 -0.00861 0.00000 -0.00864 1.85488 A12 1.86101 0.00054 0.00173 0.00000 0.00168 1.86269 A13 1.88422 -0.00630 -0.02869 0.00000 -0.02965 1.85457 A14 1.93973 -0.00470 -0.02246 0.00000 -0.02359 1.91614 A15 1.85964 0.01117 0.05216 0.00000 0.05259 1.91223 A16 1.94104 -0.00138 -0.01133 0.00000 -0.01281 1.92823 A17 1.92058 0.00169 0.00946 0.00000 0.01002 1.93060 A18 1.91671 -0.00002 0.00390 0.00000 0.00429 1.92100 A19 2.02272 0.00332 0.00831 0.00000 0.00831 2.03102 A20 1.89839 -0.00128 0.00199 0.00000 0.00201 1.90040 A21 1.87257 -0.00115 -0.00551 0.00000 -0.00552 1.86705 A22 1.90662 -0.00133 -0.00692 0.00000 -0.00693 1.89969 A23 1.89556 -0.00019 0.00099 0.00000 0.00100 1.89655 A24 1.86128 0.00045 0.00069 0.00000 0.00069 1.86197 A25 1.92517 -0.00157 -0.00542 0.00000 -0.00542 1.91975 A26 1.94152 0.00076 0.00304 0.00000 0.00305 1.94457 A27 1.96333 -0.00069 -0.00161 0.00000 -0.00162 1.96172 A28 1.86920 0.00099 0.00262 0.00000 0.00262 1.87182 A29 1.87233 0.00080 0.00229 0.00000 0.00227 1.87460 A30 1.88846 -0.00018 -0.00066 0.00000 -0.00065 1.88781 A31 1.93674 -0.00150 -0.00861 0.00000 -0.00861 1.92812 A32 1.92993 0.00022 -0.00344 0.00000 -0.00346 1.92647 A33 1.94794 0.00028 0.01104 0.00000 0.01106 1.95900 A34 1.87883 0.00007 0.00198 0.00000 0.00193 1.88076 A35 1.87633 0.00110 0.00113 0.00000 0.00117 1.87750 A36 1.89161 -0.00014 -0.00215 0.00000 -0.00215 1.88946 D1 3.01977 0.00043 -0.00001 0.00000 0.00006 3.01983 D2 -1.11212 0.00079 0.00549 0.00000 0.00540 -1.10672 D3 0.91687 -0.00049 -0.00218 0.00000 -0.00219 0.91468 D4 -1.17792 -0.00005 -0.00250 0.00000 -0.00242 -1.18034 D5 0.97338 0.00031 0.00299 0.00000 0.00292 0.97630 D6 3.00237 -0.00097 -0.00467 0.00000 -0.00467 2.99769 D7 0.93250 0.00059 0.00066 0.00000 0.00074 0.93324 D8 3.08380 0.00094 0.00616 0.00000 0.00609 3.08988 D9 -1.17040 -0.00034 -0.00151 0.00000 -0.00151 -1.17190 D10 -3.12779 -0.00590 -0.03068 0.00000 -0.03018 3.12521 D11 1.02232 0.00293 0.01775 0.00000 0.01745 1.03976 D12 -1.06530 -0.00125 -0.00649 0.00000 -0.00650 -1.07180 D13 0.99362 -0.00470 -0.02543 0.00000 -0.02504 0.96858 D14 -1.13946 0.00413 0.02300 0.00000 0.02259 -1.11687 D15 3.05612 -0.00005 -0.00124 0.00000 -0.00136 3.05475 D16 -1.00557 -0.00448 -0.02461 0.00000 -0.02418 -1.02975 D17 -3.13865 0.00435 0.02382 0.00000 0.02345 -3.11520 D18 1.05692 0.00017 -0.00042 0.00000 -0.00050 1.05642 D19 3.01531 0.00823 0.03879 0.00000 0.03860 3.05391 D20 -1.11248 0.00785 0.03724 0.00000 0.03707 -1.07540 D21 0.89464 0.00714 0.03619 0.00000 0.03602 0.93065 D22 -1.13560 -0.00265 -0.01633 0.00000 -0.01614 -1.15174 D23 1.01979 -0.00303 -0.01787 0.00000 -0.01766 1.00213 D24 3.02691 -0.00374 -0.01893 0.00000 -0.01872 3.00819 D25 0.99230 -0.00245 -0.01249 0.00000 -0.01254 0.97977 D26 -3.13549 -0.00283 -0.01404 0.00000 -0.01406 3.13364 D27 -1.12837 -0.00354 -0.01509 0.00000 -0.01512 -1.14349 D28 3.12583 -0.00714 -0.03468 0.00000 -0.03458 3.09125 D29 -1.07370 -0.00788 -0.04005 0.00000 -0.03991 -1.11361 D30 1.03343 -0.00771 -0.03771 0.00000 -0.03758 0.99585 D31 1.02605 0.00495 0.02555 0.00000 0.02542 1.05147 D32 3.10971 0.00421 0.02017 0.00000 0.02008 3.12979 D33 -1.06634 0.00438 0.02252 0.00000 0.02242 -1.04392 D34 -1.10410 0.00375 0.01847 0.00000 0.01843 -1.08567 D35 0.97956 0.00301 0.01310 0.00000 0.01310 0.99265 D36 3.08669 0.00318 0.01544 0.00000 0.01543 3.10212 D37 -3.08615 -0.00073 0.00014 0.00000 0.00013 -3.08602 D38 -1.01455 -0.00003 0.00184 0.00000 0.00182 -1.01273 D39 1.10735 -0.00021 0.00205 0.00000 0.00203 1.10938 D40 1.04594 -0.00039 -0.00304 0.00000 -0.00302 1.04292 D41 3.11754 0.00031 -0.00134 0.00000 -0.00133 3.11621 D42 -1.04374 0.00013 -0.00113 0.00000 -0.00112 -1.04486 D43 -0.97780 -0.00011 -0.00064 0.00000 -0.00063 -0.97843 D44 1.09380 0.00059 0.00106 0.00000 0.00106 1.09486 D45 -3.06748 0.00041 0.00127 0.00000 0.00127 -3.06621 Item Value Threshold Converged? Maximum Force 0.301719 0.000450 NO RMS Force 0.030358 0.000300 NO Maximum Displacement 0.512608 0.001800 NO RMS Displacement 0.079584 0.001200 NO Predicted change in Energy=-3.762610D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075635 0.043663 -0.015459 2 6 0 -0.002959 0.003502 1.516648 3 6 0 1.444722 -0.040536 2.178757 4 6 0 1.216092 -0.050950 3.741629 5 6 0 2.467436 -0.212408 4.611554 6 1 0 2.184794 -0.262543 5.668566 7 1 0 3.002317 -1.137300 4.374469 8 1 0 3.165363 0.624328 4.498283 9 1 0 0.698517 0.875557 4.032010 10 1 0 0.527897 -0.877807 3.959290 11 6 0 2.259001 1.222736 1.754029 12 1 0 3.237592 1.229736 2.243584 13 1 0 2.426506 1.222154 0.674198 14 1 0 1.746960 2.157399 2.022537 15 35 0 2.353917 -1.623041 1.622239 16 1 0 -0.546579 0.874207 1.917396 17 1 0 -0.531021 -0.889386 1.872533 18 1 0 -1.116111 -0.053552 -0.342526 19 1 0 0.308472 0.986036 -0.421121 20 1 0 0.495492 -0.774453 -0.461128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534356 0.000000 3 C 2.670798 1.592516 0.000000 4 C 3.974068 2.537634 1.579540 0.000000 5 C 5.286022 3.965842 2.644614 1.532547 0.000000 6 H 6.124659 4.700581 3.574319 2.167082 1.095297 7 H 5.489984 4.301191 2.906912 2.184317 1.094409 8 H 5.587048 4.394751 2.963587 2.197314 1.095473 9 H 4.203970 2.753106 2.197862 1.100282 2.156064 10 H 4.124560 2.650474 2.170689 1.097579 2.151746 11 C 3.157820 2.580571 1.561827 2.580793 3.204456 12 H 4.181808 3.540234 2.198221 2.823253 2.877534 13 H 2.850470 2.845547 2.195902 3.534831 4.190753 14 H 3.455887 2.820889 2.224112 2.848492 3.583027 15 Br 3.370857 2.865598 1.908053 2.873661 3.307382 16 H 2.155811 1.101930 2.206886 2.700139 4.186109 17 H 2.154640 1.096701 2.172069 2.692377 4.117193 18 H 1.094995 2.167692 3.593731 4.703136 6.116367 19 H 1.095521 2.194838 3.017331 4.384929 5.605819 20 H 1.092758 2.182949 2.899770 4.325030 5.471431 6 7 8 9 10 6 H 0.000000 7 H 1.763017 0.000000 8 H 1.765679 1.773485 0.000000 9 H 2.486485 3.078370 2.523065 0.000000 10 H 2.458756 2.522392 3.082718 1.763146 0.000000 11 C 4.187501 3.604025 2.951358 2.782957 3.503168 12 H 3.881467 3.193569 2.335680 3.125830 3.837686 13 H 5.215982 4.426125 3.940423 3.792226 4.336633 14 H 4.397880 4.238225 3.239058 2.603908 3.801263 15 Br 4.272273 2.868996 3.739084 3.845821 3.058027 16 H 4.777434 4.762145 4.527906 2.453948 2.897134 17 H 4.709400 4.336545 4.780079 3.047971 2.340085 18 H 6.860967 6.354997 6.497997 4.826249 4.678438 19 H 6.493368 5.896019 5.700281 4.471546 4.765508 20 H 6.378788 5.458830 5.803495 4.790829 4.421745 11 12 13 14 15 11 C 0.000000 12 H 1.094237 0.000000 13 H 1.092745 1.766604 0.000000 14 H 1.099035 1.769577 1.776086 0.000000 15 Br 2.850408 3.050458 2.999865 3.849722 0.000000 16 H 2.831862 3.814807 3.241272 2.630201 3.838781 17 H 3.501333 4.339448 3.826432 3.807178 2.987267 18 H 4.173228 5.223937 3.900165 4.321920 4.285404 19 H 2.931189 3.967340 2.396152 3.068029 3.894412 20 H 3.464917 4.341815 3.000703 4.041103 2.917921 16 17 18 19 20 16 H 0.000000 17 H 1.764233 0.000000 18 H 2.508455 2.438736 0.000000 19 H 2.492445 3.079417 1.765321 0.000000 20 H 3.075934 2.552041 1.769471 1.770847 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.677266 0.643565 -0.176339 2 6 0 1.311264 1.103404 -0.702489 3 6 0 0.018742 0.590907 0.073940 4 6 0 -1.222798 1.231966 -0.662651 5 6 0 -2.606659 0.792396 -0.172337 6 1 0 -3.386131 1.253723 -0.788189 7 1 0 -2.731906 -0.292110 -0.249098 8 1 0 -2.793791 1.085078 0.866595 9 1 0 -1.152161 2.327689 -0.591770 10 1 0 -1.130201 0.978413 -1.726519 11 6 0 0.074387 1.062052 1.561969 12 1 0 -0.833064 0.759587 2.093383 13 1 0 0.926929 0.608239 2.073161 14 1 0 0.161819 2.154095 1.649582 15 35 0 -0.061908 -1.313718 -0.007097 16 1 0 1.295184 2.205019 -0.723359 17 1 0 1.200223 0.766444 -1.740219 18 1 0 3.468107 0.959702 -0.864555 19 1 0 2.906146 1.073221 0.805077 20 1 0 2.722420 -0.444701 -0.088262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8008758 1.5245726 1.0376942 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 552.4712195576 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.33D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379064/Gau-22680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999657 -0.009442 0.000757 0.024419 Ang= -3.00 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=59256108. 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) = -2808.18851366 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0066 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 0.002298908 0.001121931 0.001992989 2 6 0.011997222 -0.006326694 0.002427969 3 6 -0.035914685 0.051134055 0.013985484 4 6 0.006304921 -0.007915215 -0.009275919 5 6 0.000364351 -0.000645861 0.000575459 6 1 -0.000507883 0.000848389 0.000450329 7 1 0.000032398 0.000501541 -0.001201263 8 1 -0.000117069 0.000078641 -0.000419267 9 1 0.000272894 -0.000373740 -0.004732957 10 1 -0.000302864 0.000471141 0.000624463 11 6 0.001714917 -0.012745563 0.001323715 12 1 0.000516127 -0.000072785 -0.000875194 13 1 0.000560664 0.000625107 -0.000451472 14 1 -0.002943084 -0.004060489 0.000901825 15 35 0.012041730 -0.020421352 -0.007272787 16 1 0.004253867 -0.001448465 0.001914362 17 1 -0.001165614 0.000259157 -0.000005009 18 1 -0.000414218 0.000062413 0.000066547 19 1 0.000336782 0.000066822 0.000153448 20 1 0.000670638 -0.001159034 -0.000182723 ------------------------------------------------------------------- Cartesian Forces: Max 0.051134055 RMS 0.009446031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024796000 RMS 0.004064189 Search for a local minimum. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00278 0.00327 0.00340 Eigenvalues --- 0.03070 0.03143 0.04699 0.04711 0.05075 Eigenvalues --- 0.05303 0.05348 0.05375 0.05566 0.05587 Eigenvalues --- 0.05599 0.06142 0.06801 0.08893 0.09052 Eigenvalues --- 0.12614 0.12724 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16955 0.17761 0.21998 0.22046 Eigenvalues --- 0.27744 0.28509 0.28875 0.29131 0.29219 Eigenvalues --- 0.33834 0.33874 0.33953 0.33970 0.34028 Eigenvalues --- 0.34050 0.34089 0.34122 0.34137 0.34148 Eigenvalues --- 0.34195 0.34364 0.34409 0.46590 RFO step: Lambda=-6.51778622D-03 EMin= 2.29999633D-03 Quartic linear search produced a step of 0.18150. Iteration 1 RMS(Cart)= 0.04833820 RMS(Int)= 0.00075426 Iteration 2 RMS(Cart)= 0.00129439 RMS(Int)= 0.00020229 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00020229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89951 -0.00216 0.00049 -0.00801 -0.00752 2.89200 R2 2.06924 0.00037 -0.00021 0.00118 0.00097 2.07021 R3 2.07024 0.00011 -0.00007 0.00036 0.00029 2.07053 R4 2.06501 0.00130 -0.00026 0.00412 0.00386 2.06887 R5 3.00942 -0.01920 0.01146 -0.07156 -0.06011 2.94931 R6 2.08235 -0.00255 0.00084 -0.00814 -0.00730 2.07504 R7 2.07246 0.00035 -0.00020 0.00105 0.00085 2.07331 R8 2.98490 -0.01466 0.00688 -0.05644 -0.04956 2.93534 R9 2.95142 -0.01347 0.00570 -0.05008 -0.04438 2.90704 R10 3.60570 0.02480 0.10705 0.03549 0.14254 3.74824 R11 2.89609 -0.00060 -0.00015 -0.00235 -0.00249 2.89360 R12 2.07923 -0.00169 0.00038 -0.00539 -0.00501 2.07422 R13 2.07412 -0.00004 0.00004 -0.00021 -0.00017 2.07396 R14 2.06981 0.00053 -0.00003 0.00167 0.00164 2.07145 R15 2.06813 -0.00015 -0.00052 -0.00043 -0.00095 2.06718 R16 2.07014 0.00004 -0.00013 0.00013 -0.00001 2.07014 R17 2.06781 0.00006 -0.00061 0.00019 -0.00042 2.06739 R18 2.06499 0.00053 -0.00018 0.00164 0.00146 2.06645 R19 2.07687 -0.00186 0.00061 -0.00589 -0.00527 2.07160 A1 1.91871 -0.00010 -0.00084 -0.00095 -0.00179 1.91692 A2 1.95590 -0.00018 -0.00037 -0.00114 -0.00151 1.95439 A3 1.94216 -0.00048 0.00158 -0.00314 -0.00157 1.94060 A4 1.87436 0.00025 0.00028 0.00240 0.00268 1.87705 A5 1.88424 0.00028 -0.00047 0.00158 0.00111 1.88535 A6 1.88572 0.00028 -0.00022 0.00158 0.00136 1.88708 A7 2.04759 -0.00436 0.00367 -0.02260 -0.01913 2.02847 A8 1.89557 0.00412 -0.00308 0.01993 0.01600 1.91157 A9 1.89920 0.00060 -0.00009 0.01493 0.01480 1.91400 A10 1.89559 -0.00244 0.00059 -0.03950 -0.03891 1.85668 A11 1.85488 0.00290 -0.00157 0.02579 0.02446 1.87934 A12 1.86269 -0.00063 0.00030 0.00360 0.00396 1.86665 A13 1.85457 0.00221 -0.00538 0.03060 0.02474 1.87930 A14 1.91614 0.00154 -0.00428 0.02322 0.01839 1.93452 A15 1.91223 -0.00145 0.00955 -0.01106 -0.00113 1.91110 A16 1.92823 0.00051 -0.00232 0.01132 0.00810 1.93633 A17 1.93060 -0.00125 0.00182 -0.02276 -0.02092 1.90968 A18 1.92100 -0.00144 0.00078 -0.02903 -0.02820 1.89280 A19 2.03102 0.00042 0.00151 0.00095 0.00220 2.03322 A20 1.90040 -0.00394 0.00037 -0.04873 -0.04832 1.85208 A21 1.86705 0.00117 -0.00100 0.01862 0.01748 1.88454 A22 1.89969 0.00236 -0.00126 0.01084 0.00917 1.90886 A23 1.89655 -0.00024 0.00018 0.01554 0.01542 1.91197 A24 1.86197 0.00020 0.00013 0.00348 0.00366 1.86563 A25 1.91975 -0.00022 -0.00098 0.00042 -0.00057 1.91918 A26 1.94457 -0.00073 0.00055 -0.00433 -0.00380 1.94077 A27 1.96172 -0.00054 -0.00029 -0.00661 -0.00693 1.95478 A28 1.87182 0.00112 0.00048 0.01357 0.01404 1.88586 A29 1.87460 0.00026 0.00041 0.00051 0.00091 1.87551 A30 1.88781 0.00025 -0.00012 -0.00246 -0.00263 1.88518 A31 1.92812 0.00184 -0.00156 0.01489 0.01325 1.94137 A32 1.92647 0.00215 -0.00063 0.01432 0.01354 1.94001 A33 1.95900 -0.00733 0.00201 -0.05228 -0.05026 1.90875 A34 1.88076 -0.00110 0.00035 0.00080 0.00092 1.88168 A35 1.87750 0.00267 0.00021 0.01696 0.01726 1.89476 A36 1.88946 0.00199 -0.00039 0.00709 0.00666 1.89611 D1 3.01983 0.00150 0.00001 0.03977 0.03988 3.05971 D2 -1.10672 -0.00158 0.00098 -0.01366 -0.01287 -1.11959 D3 0.91468 0.00023 -0.00040 0.00945 0.00915 0.92382 D4 -1.18034 0.00163 -0.00044 0.04142 0.04108 -1.13927 D5 0.97630 -0.00145 0.00053 -0.01201 -0.01167 0.96463 D6 2.99769 0.00037 -0.00085 0.01110 0.01034 3.00804 D7 0.93324 0.00153 0.00013 0.04043 0.04066 0.97390 D8 3.08988 -0.00155 0.00111 -0.01300 -0.01209 3.07780 D9 -1.17190 0.00026 -0.00027 0.01011 0.00993 -1.16198 D10 3.12521 0.00125 -0.00548 -0.00334 -0.00837 3.11684 D11 1.03976 -0.00147 0.00317 -0.04702 -0.04377 0.99599 D12 -1.07180 0.00026 -0.00118 -0.01879 -0.01970 -1.09149 D13 0.96858 0.00100 -0.00455 0.01993 0.01521 0.98379 D14 -1.11687 -0.00172 0.00410 -0.02375 -0.02019 -1.13706 D15 3.05475 0.00001 -0.00025 0.00448 0.00388 3.05864 D16 -1.02975 0.00143 -0.00439 0.02153 0.01740 -1.01235 D17 -3.11520 -0.00129 0.00426 -0.02215 -0.01800 -3.13320 D18 1.05642 0.00043 -0.00009 0.00608 0.00607 1.06249 D19 3.05391 -0.00101 0.00701 0.03955 0.04634 3.10025 D20 -1.07540 -0.00077 0.00673 0.01481 0.02160 -1.05381 D21 0.93065 -0.00188 0.00654 0.00439 0.01070 0.94135 D22 -1.15174 0.00241 -0.00293 0.09148 0.08853 -1.06321 D23 1.00213 0.00265 -0.00321 0.06674 0.06379 1.06592 D24 3.00819 0.00155 -0.00340 0.05632 0.05289 3.06108 D25 0.97977 0.00009 -0.00228 0.04703 0.04473 1.02450 D26 3.13364 0.00034 -0.00255 0.02229 0.01999 -3.12956 D27 -1.14349 -0.00077 -0.00274 0.01187 0.00909 -1.13440 D28 3.09125 0.00147 -0.00628 0.02442 0.01813 3.10938 D29 -1.11361 0.00264 -0.00724 0.04391 0.03679 -1.07683 D30 0.99585 0.00170 -0.00682 0.02755 0.02084 1.01669 D31 1.05147 -0.00246 0.00461 -0.03359 -0.02907 1.02240 D32 3.12979 -0.00129 0.00365 -0.01411 -0.01042 3.11938 D33 -1.04392 -0.00222 0.00407 -0.03047 -0.02637 -1.07029 D34 -1.08567 -0.00026 0.00335 0.00710 0.01029 -1.07538 D35 0.99265 0.00091 0.00238 0.02658 0.02894 1.02160 D36 3.10212 -0.00003 0.00280 0.01022 0.01299 3.11511 D37 -3.08602 -0.00187 0.00002 -0.03588 -0.03594 -3.12197 D38 -1.01273 -0.00109 0.00033 -0.02144 -0.02121 -1.03395 D39 1.10938 -0.00169 0.00037 -0.03249 -0.03220 1.07718 D40 1.04292 0.00115 -0.00055 0.01970 0.01926 1.06218 D41 3.11621 0.00194 -0.00024 0.03414 0.03399 -3.13299 D42 -1.04486 0.00134 -0.00020 0.02309 0.02300 -1.02186 D43 -0.97843 -0.00023 -0.00011 0.00128 0.00116 -0.97727 D44 1.09486 0.00055 0.00019 0.01572 0.01589 1.11075 D45 -3.06621 -0.00005 0.00023 0.00467 0.00490 -3.06131 Item Value Threshold Converged? Maximum Force 0.024796 0.000450 NO RMS Force 0.004064 0.000300 NO Maximum Displacement 0.135391 0.001800 NO RMS Displacement 0.048706 0.001200 NO Predicted change in Energy=-2.802664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043382 0.070411 0.002666 2 6 0 -0.011632 -0.000511 1.531071 3 6 0 1.402418 -0.041943 2.190278 4 6 0 1.203976 -0.074966 3.730510 5 6 0 2.473463 -0.174979 4.580837 6 1 0 2.209750 -0.210529 5.644213 7 1 0 3.039552 -1.079916 4.341540 8 1 0 3.134209 0.686482 4.434704 9 1 0 0.664895 0.845819 3.988076 10 1 0 0.535935 -0.912688 3.968061 11 6 0 2.238342 1.179022 1.769606 12 1 0 3.219377 1.173368 2.253765 13 1 0 2.399153 1.193499 0.688074 14 1 0 1.712195 2.096520 2.057909 15 35 0 2.354264 -1.683476 1.612734 16 1 0 -0.522946 0.876377 1.949846 17 1 0 -0.563833 -0.885472 1.871152 18 1 0 -1.078577 0.010384 -0.350745 19 1 0 0.380118 1.008430 -0.373198 20 1 0 0.515499 -0.758489 -0.443610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530379 0.000000 3 C 2.624616 1.560708 0.000000 4 C 3.933683 2.514116 1.553314 0.000000 5 C 5.230141 3.937919 2.622900 1.531227 0.000000 6 H 6.081331 4.679379 3.551038 2.166153 1.096166 7 H 5.445508 4.286441 2.895776 2.180051 1.093906 8 H 5.488132 4.335823 2.926969 2.191231 1.095470 9 H 4.121457 2.685300 2.136384 1.097631 2.159702 10 H 4.126312 2.659101 2.160903 1.097491 2.161880 11 C 3.091498 2.551583 1.538339 2.547066 3.129156 12 H 4.114554 3.512790 2.186858 2.793020 2.791002 13 H 2.774362 2.819252 2.185501 3.506262 4.126967 14 H 3.378046 2.765262 2.164834 2.787693 3.479138 15 Br 3.378927 2.904566 1.983482 2.897489 3.331577 16 H 2.161266 1.098065 2.146660 2.656705 4.123825 17 H 2.162365 1.097150 2.163222 2.690591 4.131871 18 H 1.095505 2.163267 3.551743 4.676963 6.080448 19 H 1.095676 2.190358 2.952929 4.323530 5.506815 20 H 1.094800 2.179854 2.870093 4.285380 5.423944 6 7 8 9 10 6 H 0.000000 7 H 1.772389 0.000000 8 H 1.766965 1.771384 0.000000 9 H 2.499048 3.077724 2.514434 0.000000 10 H 2.470662 2.536839 3.086442 1.763342 0.000000 11 C 4.116339 3.515620 2.854456 2.740140 3.479460 12 H 3.798639 3.077082 2.236249 3.104916 3.806745 13 H 5.154657 4.350442 3.851573 3.744135 4.320408 14 H 4.293206 4.131173 3.107971 2.527180 3.753345 15 Br 4.294564 2.877548 3.766767 3.859216 3.073760 16 H 4.722007 4.715790 4.425535 2.359297 2.897443 17 H 4.731205 4.373215 4.766377 2.998084 2.367965 18 H 6.841157 6.337608 6.411334 4.750055 4.702212 19 H 6.406454 5.801942 5.550188 4.373585 4.749895 20 H 6.342897 5.419577 5.722196 4.715502 4.414413 11 12 13 14 15 11 C 0.000000 12 H 1.094016 0.000000 13 H 1.093518 1.767643 0.000000 14 H 1.096244 1.778248 1.778709 0.000000 15 Br 2.869136 3.053015 3.022251 3.859897 0.000000 16 H 2.783665 3.766372 3.198640 2.548781 3.865854 17 H 3.482044 4.324106 3.808028 3.755990 3.036261 18 H 4.106527 5.158335 3.817527 4.235799 4.302187 19 H 2.841427 3.871631 2.288460 2.978027 3.884268 20 H 3.408880 4.280053 2.939237 3.980045 2.909502 16 17 18 19 20 16 H 0.000000 17 H 1.764079 0.000000 18 H 2.520196 2.450377 0.000000 19 H 2.495896 3.084642 1.767596 0.000000 20 H 3.078926 2.557187 1.772250 1.773497 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.647358 0.667871 -0.131703 2 6 0 1.304430 1.118655 -0.710837 3 6 0 0.029073 0.634595 0.047423 4 6 0 -1.207030 1.230167 -0.680674 5 6 0 -2.580165 0.833307 -0.131439 6 1 0 -3.371579 1.294777 -0.733344 7 1 0 -2.719946 -0.251207 -0.161792 8 1 0 -2.719353 1.163961 0.903621 9 1 0 -1.095313 2.320837 -0.628211 10 1 0 -1.141571 0.953504 -1.740702 11 6 0 0.066454 1.078209 1.519938 12 1 0 -0.839878 0.770235 2.049641 13 1 0 0.923140 0.642693 2.041664 14 1 0 0.144924 2.170559 1.568575 15 35 0 -0.063137 -1.345928 -0.009346 16 1 0 1.259734 2.215742 -0.723028 17 1 0 1.220255 0.783494 -1.752144 18 1 0 3.462726 0.993396 -0.786944 19 1 0 2.830242 1.095241 0.860474 20 1 0 2.695704 -0.422573 -0.046958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7532963 1.5601362 1.0290757 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 550.9259076894 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.35D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379064/Gau-22680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001304 0.000872 0.000585 Ang= 0.19 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=59256108. 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) = -2808.19393633 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0065 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 -0.001099586 -0.000037300 -0.000259399 2 6 0.009849514 -0.006349900 -0.000401318 3 6 -0.015337787 0.021398720 0.007106518 4 6 0.004918988 -0.005742515 -0.005108919 5 6 -0.000604223 0.000112192 0.001401577 6 1 0.000248860 0.000075891 -0.000240208 7 1 -0.000212244 -0.000032109 -0.000339792 8 1 -0.000172494 -0.000130153 0.000391649 9 1 -0.000914256 0.000534664 0.000343718 10 1 0.000260601 0.000458408 0.000620738 11 6 0.002999671 -0.007522871 -0.001501307 12 1 -0.000536843 0.000579319 -0.000801119 13 1 0.000248651 0.000804107 0.000686287 14 1 -0.000384801 0.000640953 0.000169765 15 35 0.001922465 -0.005464092 -0.002123242 16 1 -0.000328749 0.000208570 0.000507919 17 1 -0.000500751 0.000577582 -0.000407886 18 1 0.000064858 0.000226315 -0.000548498 19 1 -0.000360307 -0.000372176 -0.000073980 20 1 -0.000061567 0.000034395 0.000577496 ------------------------------------------------------------------- Cartesian Forces: Max 0.021398720 RMS 0.004245590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006752378 RMS 0.001396644 Search for a local minimum. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.42D-03 DEPred=-2.80D-03 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 8.4853D-01 8.4601D-01 Trust test= 1.93D+00 RLast= 2.82D-01 DXMaxT set to 8.46D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.00278 0.00327 0.00340 Eigenvalues --- 0.03160 0.03244 0.04148 0.04706 0.04775 Eigenvalues --- 0.05385 0.05391 0.05468 0.05595 0.05617 Eigenvalues --- 0.05625 0.06408 0.06831 0.08885 0.09101 Eigenvalues --- 0.12522 0.12622 0.15380 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16300 0.17349 0.18041 0.19579 0.22148 Eigenvalues --- 0.22899 0.27919 0.28700 0.29131 0.29238 Eigenvalues --- 0.33774 0.33851 0.33955 0.33974 0.34042 Eigenvalues --- 0.34049 0.34078 0.34124 0.34137 0.34156 Eigenvalues --- 0.34195 0.34346 0.34417 0.37959 RFO step: Lambda=-2.13595434D-03 EMin= 2.29848837D-03 Quartic linear search produced a step of 0.38244. Iteration 1 RMS(Cart)= 0.03751516 RMS(Int)= 0.00113676 Iteration 2 RMS(Cart)= 0.00173127 RMS(Int)= 0.00050247 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00050247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89200 0.00033 -0.00287 0.00342 0.00054 2.89254 R2 2.07021 0.00010 0.00037 0.00010 0.00047 2.07067 R3 2.07053 -0.00044 0.00011 -0.00185 -0.00174 2.06879 R4 2.06887 -0.00029 0.00148 -0.00212 -0.00065 2.06822 R5 2.94931 -0.00675 -0.02299 -0.01302 -0.03600 2.91331 R6 2.07504 0.00051 -0.00279 0.00409 0.00129 2.07634 R7 2.07331 -0.00034 0.00032 -0.00167 -0.00134 2.07197 R8 2.93534 -0.00326 -0.01895 -0.00147 -0.02043 2.91491 R9 2.90704 -0.00270 -0.01697 -0.00003 -0.01701 2.89003 R10 3.74824 0.00606 0.05451 0.03108 0.08559 3.83383 R11 2.89360 0.00006 -0.00095 0.00073 -0.00022 2.89338 R12 2.07422 0.00098 -0.00192 0.00525 0.00333 2.07755 R13 2.07396 -0.00037 -0.00006 -0.00147 -0.00154 2.07242 R14 2.07145 -0.00030 0.00063 -0.00156 -0.00093 2.07052 R15 2.06718 -0.00001 -0.00036 -0.00009 -0.00045 2.06673 R16 2.07014 -0.00025 0.00000 -0.00108 -0.00108 2.06906 R17 2.06739 -0.00084 -0.00016 -0.00362 -0.00378 2.06362 R18 2.06645 -0.00063 0.00056 -0.00294 -0.00238 2.06407 R19 2.07160 0.00077 -0.00202 0.00457 0.00256 2.07416 A1 1.91692 0.00087 -0.00069 0.00772 0.00703 1.92395 A2 1.95439 0.00035 -0.00058 0.00302 0.00243 1.95682 A3 1.94060 -0.00091 -0.00060 -0.00697 -0.00756 1.93303 A4 1.87705 -0.00054 0.00103 -0.00395 -0.00294 1.87411 A5 1.88535 0.00002 0.00042 -0.00032 0.00012 1.88548 A6 1.88708 0.00022 0.00052 0.00038 0.00090 1.88798 A7 2.02847 0.00167 -0.00731 0.01896 0.01155 2.04001 A8 1.91157 -0.00006 0.00612 -0.00386 0.00195 1.91352 A9 1.91400 -0.00106 0.00566 -0.01242 -0.00685 1.90715 A10 1.85668 -0.00077 -0.01488 0.00545 -0.00943 1.84725 A11 1.87934 0.00008 0.00936 -0.00135 0.00810 1.88744 A12 1.86665 0.00004 0.00151 -0.00834 -0.00679 1.85985 A13 1.87930 0.00139 0.00946 0.02629 0.03317 1.91247 A14 1.93452 0.00164 0.00703 0.03154 0.03613 1.97065 A15 1.91110 -0.00234 -0.00043 -0.04248 -0.04196 1.86914 A16 1.93633 0.00118 0.00310 0.03430 0.03480 1.97114 A17 1.90968 -0.00122 -0.00800 -0.02968 -0.03687 1.87281 A18 1.89280 -0.00074 -0.01079 -0.02152 -0.03136 1.86144 A19 2.03322 0.00216 0.00084 0.01614 0.01685 2.05007 A20 1.85208 -0.00060 -0.01848 0.01097 -0.00750 1.84458 A21 1.88454 -0.00026 0.00669 -0.00317 0.00345 1.88799 A22 1.90886 -0.00045 0.00351 -0.00372 -0.00036 1.90850 A23 1.91197 -0.00105 0.00590 -0.01252 -0.00681 1.90516 A24 1.86563 0.00009 0.00140 -0.00907 -0.00767 1.85796 A25 1.91918 0.00029 -0.00022 0.00197 0.00175 1.92093 A26 1.94077 -0.00061 -0.00145 -0.00406 -0.00552 1.93525 A27 1.95478 0.00032 -0.00265 0.00394 0.00127 1.95605 A28 1.88586 0.00016 0.00537 -0.00114 0.00423 1.89010 A29 1.87551 -0.00032 0.00035 -0.00270 -0.00235 1.87315 A30 1.88518 0.00016 -0.00101 0.00186 0.00083 1.88601 A31 1.94137 0.00093 0.00507 0.00476 0.00976 1.95113 A32 1.94001 0.00111 0.00518 0.00624 0.01132 1.95133 A33 1.90875 -0.00043 -0.01922 0.00731 -0.01187 1.89688 A34 1.88168 -0.00087 0.00035 -0.00490 -0.00474 1.87694 A35 1.89476 -0.00032 0.00660 -0.00687 -0.00021 1.89455 A36 1.89611 -0.00048 0.00255 -0.00729 -0.00472 1.89139 D1 3.05971 0.00009 0.01525 -0.00474 0.01051 3.07022 D2 -1.11959 0.00021 -0.00492 0.01273 0.00774 -1.11185 D3 0.92382 -0.00039 0.00350 -0.00683 -0.00329 0.92054 D4 -1.13927 0.00021 0.01571 -0.00262 0.01311 -1.12615 D5 0.96463 0.00033 -0.00446 0.01486 0.01034 0.97496 D6 3.00804 -0.00027 0.00396 -0.00471 -0.00069 3.00735 D7 0.97390 0.00009 0.01555 -0.00494 0.01063 0.98453 D8 3.07780 0.00021 -0.00462 0.01253 0.00785 3.08565 D9 -1.16198 -0.00040 0.00380 -0.00703 -0.00318 -1.16516 D10 3.11684 0.00208 -0.00320 0.07688 0.07417 -3.09217 D11 0.99599 -0.00126 -0.01674 -0.00135 -0.01848 0.97752 D12 -1.09149 0.00011 -0.00753 0.03277 0.02532 -1.06617 D13 0.98379 0.00164 0.00582 0.06523 0.07134 1.05513 D14 -1.13706 -0.00170 -0.00772 -0.01300 -0.02130 -1.15836 D15 3.05864 -0.00032 0.00148 0.02112 0.02250 3.08113 D16 -1.01235 0.00193 0.00666 0.07281 0.07996 -0.93239 D17 -3.13320 -0.00141 -0.00688 -0.00542 -0.01268 3.13730 D18 1.06249 -0.00004 0.00232 0.02871 0.03112 1.09362 D19 3.10025 -0.00216 0.01772 -0.02929 -0.01196 3.08829 D20 -1.05381 -0.00180 0.00826 -0.01515 -0.00722 -1.06103 D21 0.94135 -0.00212 0.00409 -0.02171 -0.01807 0.92328 D22 -1.06321 0.00147 0.03386 0.04731 0.08154 -0.98167 D23 1.06592 0.00183 0.02439 0.06144 0.08628 1.15219 D24 3.06108 0.00152 0.02023 0.05489 0.07543 3.13650 D25 1.02450 0.00051 0.01711 0.02300 0.04012 1.06462 D26 -3.12956 0.00087 0.00764 0.03714 0.04486 -3.08470 D27 -1.13440 0.00056 0.00348 0.03058 0.03401 -1.10039 D28 3.10938 0.00190 0.00694 0.05244 0.05971 -3.11409 D29 -1.07683 0.00217 0.01407 0.05363 0.06816 -1.00867 D30 1.01669 0.00200 0.00797 0.05324 0.06163 1.07832 D31 1.02240 -0.00169 -0.01112 -0.02372 -0.03529 0.98711 D32 3.11938 -0.00142 -0.00398 -0.02252 -0.02684 3.09254 D33 -1.07029 -0.00160 -0.01008 -0.02292 -0.03338 -1.10367 D34 -1.07538 -0.00044 0.00394 0.00567 0.00951 -1.06586 D35 1.02160 -0.00017 0.01107 0.00686 0.01796 1.03956 D36 3.11511 -0.00035 0.00497 0.00647 0.01143 3.12654 D37 -3.12197 0.00006 -0.01375 0.02881 0.01506 -3.10691 D38 -1.03395 0.00006 -0.00811 0.02609 0.01795 -1.01599 D39 1.07718 0.00006 -0.01232 0.02835 0.01602 1.09320 D40 1.06218 -0.00029 0.00737 0.00600 0.01341 1.07559 D41 -3.13299 -0.00029 0.01300 0.00328 0.01630 -3.11668 D42 -1.02186 -0.00030 0.00880 0.00554 0.01437 -1.00749 D43 -0.97727 0.00046 0.00044 0.02628 0.02670 -0.95057 D44 1.11075 0.00046 0.00608 0.02355 0.02960 1.14035 D45 -3.06131 0.00046 0.00187 0.02581 0.02766 -3.03364 Item Value Threshold Converged? Maximum Force 0.006752 0.000450 NO RMS Force 0.001397 0.000300 NO Maximum Displacement 0.115847 0.001800 NO RMS Displacement 0.037592 0.001200 NO Predicted change in Energy=-1.556840D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042086 0.047292 0.000471 2 6 0 -0.015560 0.024604 1.530739 3 6 0 1.371351 0.014632 2.203851 4 6 0 1.202464 -0.079857 3.734168 5 6 0 2.474915 -0.175102 4.580393 6 1 0 2.214984 -0.271832 5.640382 7 1 0 3.070514 -1.045889 4.292119 8 1 0 3.104132 0.715173 4.478928 9 1 0 0.636715 0.816264 4.026679 10 1 0 0.558348 -0.939596 3.954775 11 6 0 2.250845 1.189129 1.772655 12 1 0 3.237676 1.149085 2.238558 13 1 0 2.398268 1.209721 0.690586 14 1 0 1.760679 2.124201 2.072815 15 35 0 2.317234 -1.673980 1.595717 16 1 0 -0.532525 0.911603 1.922185 17 1 0 -0.575441 -0.847182 1.889491 18 1 0 -1.074013 -0.020670 -0.361718 19 1 0 0.386942 0.968997 -0.405593 20 1 0 0.517334 -0.799251 -0.409714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530666 0.000000 3 C 2.617968 1.541655 0.000000 4 C 3.937711 2.519840 1.542505 0.000000 5 C 5.230720 3.942427 2.627128 1.531111 0.000000 6 H 6.083157 4.685335 3.550144 2.166957 1.095673 7 H 5.413092 4.277268 2.893565 2.175807 1.093668 8 H 5.513740 4.347548 2.944361 2.191593 1.094897 9 H 4.154810 2.698500 2.122500 1.099394 2.160645 10 H 4.119586 2.671142 2.153430 1.096678 2.156172 11 C 3.114797 2.559537 1.529340 2.560657 3.129653 12 H 4.120657 3.514115 2.184343 2.808778 2.796330 13 H 2.789772 2.817255 2.184666 3.515160 4.129673 14 H 3.443563 2.803066 2.149193 2.815950 3.476331 15 Br 3.327758 2.886405 2.028776 2.890832 3.343618 16 H 2.163458 1.098750 2.123356 2.697492 4.158328 17 H 2.157069 1.096440 2.152103 2.674428 4.122780 18 H 1.095752 2.168817 3.544460 4.686378 6.086312 19 H 1.094757 2.191636 2.947724 4.347734 5.525274 20 H 1.094457 2.174414 2.867486 4.261302 5.396559 6 7 8 9 10 6 H 0.000000 7 H 1.774516 0.000000 8 H 1.764579 1.771262 0.000000 9 H 2.505778 3.075947 2.510556 0.000000 10 H 2.455936 2.536942 3.081235 1.759078 0.000000 11 C 4.134611 3.466246 2.876916 2.797332 3.486784 12 H 3.825873 3.010475 2.285907 3.173821 3.806150 13 H 5.170016 4.302409 3.885145 3.793072 4.319698 14 H 4.321447 4.085395 3.095094 2.606066 3.791336 15 Br 4.282030 2.869235 3.826247 3.864587 3.032845 16 H 4.772244 4.736059 4.449808 2.409379 2.957763 17 H 4.710274 4.370937 4.762919 2.967145 2.357841 18 H 6.848780 6.315566 6.436631 4.783836 4.705437 19 H 6.437019 5.773198 5.595185 4.441931 4.762868 20 H 6.305859 5.356005 5.734442 4.722894 4.366938 11 12 13 14 15 11 C 0.000000 12 H 1.092019 0.000000 13 H 1.092259 1.761959 0.000000 14 H 1.097597 1.777595 1.775768 0.000000 15 Br 2.869339 3.038117 3.023501 3.868276 0.000000 16 H 2.801166 3.790898 3.193002 2.598436 3.861729 17 H 3.485413 4.318192 3.809353 3.784202 3.022824 18 H 4.132050 5.169180 3.831180 4.308469 4.250358 19 H 2.875301 3.892384 2.303257 3.060091 3.836222 20 H 3.423660 4.267273 2.963873 4.031802 2.833116 16 17 18 19 20 16 H 0.000000 17 H 1.759612 0.000000 18 H 2.525580 2.449416 0.000000 19 H 2.503451 3.080925 1.765150 0.000000 20 H 3.076846 2.546134 1.772252 1.773054 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.603644 0.747571 -0.139986 2 6 0 1.246391 1.176720 -0.702692 3 6 0 -0.006666 0.688814 0.051296 4 6 0 -1.273347 1.155478 -0.695072 5 6 0 -2.626914 0.706357 -0.137894 6 1 0 -3.437237 1.074382 -0.776982 7 1 0 -2.689518 -0.384799 -0.098294 8 1 0 -2.805650 1.093429 0.870584 9 1 0 -1.227784 2.253917 -0.699924 10 1 0 -1.191017 0.836553 -1.741117 11 6 0 -0.004927 1.085630 1.528258 12 1 0 -0.886265 0.707630 2.050622 13 1 0 0.875690 0.704122 2.049790 14 1 0 -0.000722 2.180999 1.598028 15 35 0 0.014811 -1.339041 -0.005917 16 1 0 1.181475 2.273491 -0.714055 17 1 0 1.166792 0.848099 -1.745694 18 1 0 3.411498 1.090761 -0.795932 19 1 0 2.789025 1.167108 0.854054 20 1 0 2.666232 -0.342685 -0.067448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7627359 1.5568660 1.0335967 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 550.8064079154 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.33D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379064/Gau-22680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999705 0.002452 0.001058 -0.024149 Ang= 2.78 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=59256108. 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) = -2808.19549164 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0065 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 -0.000350597 0.000086401 -0.000675147 2 6 0.002186308 -0.001490975 -0.000060521 3 6 -0.000585576 0.001600802 0.001154176 4 6 0.000376254 -0.000934325 -0.001594817 5 6 0.000277464 0.000696917 -0.000427611 6 1 -0.000196973 -0.000170426 -0.000277880 7 1 -0.000062208 -0.000181743 0.000045152 8 1 0.000153824 0.000250910 0.000051993 9 1 -0.000553169 0.000533324 0.001099282 10 1 -0.000119175 0.000224357 -0.000305485 11 6 -0.000474027 -0.001664793 -0.000124638 12 1 -0.000122175 0.000003092 0.000585143 13 1 -0.000601259 -0.000107231 -0.000070108 14 1 0.000445788 0.001230617 0.000067277 15 35 0.001069343 -0.001886342 -0.000033356 16 1 -0.001447952 0.000832363 -0.000146100 17 1 0.000048902 0.000166310 0.000247982 18 1 0.000034038 0.000196623 0.000461969 19 1 0.000153748 0.000247650 -0.000150218 20 1 -0.000232558 0.000366469 0.000152907 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186308 RMS 0.000730369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002078574 RMS 0.000501720 Search for a local minimum. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -1.56D-03 DEPred=-1.56D-03 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 1.4228D+00 8.6823D-01 Trust test= 9.99D-01 RLast= 2.89D-01 DXMaxT set to 8.68D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00239 0.00277 0.00327 0.00339 Eigenvalues --- 0.03009 0.03092 0.03804 0.04687 0.04756 Eigenvalues --- 0.05357 0.05403 0.05410 0.05595 0.05599 Eigenvalues --- 0.05661 0.06764 0.07213 0.09029 0.09273 Eigenvalues --- 0.12697 0.13015 0.15201 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16133 Eigenvalues --- 0.16336 0.17852 0.18200 0.18805 0.22277 Eigenvalues --- 0.22864 0.27990 0.28768 0.29137 0.29238 Eigenvalues --- 0.33750 0.33851 0.33955 0.33974 0.34046 Eigenvalues --- 0.34049 0.34069 0.34127 0.34137 0.34175 Eigenvalues --- 0.34195 0.34344 0.34425 0.38452 RFO step: Lambda=-3.35302118D-04 EMin= 2.23802946D-03 Quartic linear search produced a step of 0.08407. Iteration 1 RMS(Cart)= 0.05121154 RMS(Int)= 0.00076740 Iteration 2 RMS(Cart)= 0.00117593 RMS(Int)= 0.00005477 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00005477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89254 0.00023 0.00005 0.00055 0.00060 2.89314 R2 2.07067 -0.00020 0.00004 -0.00056 -0.00052 2.07016 R3 2.06879 0.00032 -0.00015 0.00094 0.00079 2.06959 R4 2.06822 -0.00046 -0.00005 -0.00132 -0.00137 2.06685 R5 2.91331 -0.00028 -0.00303 -0.00584 -0.00887 2.90444 R6 2.07634 0.00130 0.00011 0.00392 0.00403 2.08037 R7 2.07197 -0.00007 -0.00011 -0.00029 -0.00040 2.07157 R8 2.91491 -0.00141 -0.00172 -0.00896 -0.01068 2.90423 R9 2.89003 -0.00097 -0.00143 -0.00665 -0.00808 2.88195 R10 3.83383 0.00208 0.00720 0.01602 0.02321 3.85704 R11 2.89338 -0.00023 -0.00002 -0.00098 -0.00100 2.89238 R12 2.07755 0.00101 0.00028 0.00322 0.00350 2.08106 R13 2.07242 -0.00017 -0.00013 -0.00064 -0.00077 2.07166 R14 2.07052 -0.00021 -0.00008 -0.00064 -0.00072 2.06980 R15 2.06673 0.00010 -0.00004 0.00025 0.00021 2.06695 R16 2.06906 0.00029 -0.00009 0.00085 0.00076 2.06982 R17 2.06362 0.00014 -0.00032 0.00019 -0.00012 2.06349 R18 2.06407 -0.00001 -0.00020 -0.00013 -0.00033 2.06374 R19 2.07416 0.00087 0.00021 0.00270 0.00291 2.07707 A1 1.92395 -0.00064 0.00059 -0.00448 -0.00389 1.92006 A2 1.95682 0.00012 0.00020 0.00083 0.00103 1.95785 A3 1.93303 0.00015 -0.00064 0.00107 0.00043 1.93346 A4 1.87411 0.00017 -0.00025 -0.00003 -0.00028 1.87383 A5 1.88548 0.00027 0.00001 0.00206 0.00207 1.88754 A6 1.88798 -0.00006 0.00008 0.00067 0.00074 1.88872 A7 2.04001 0.00103 0.00097 0.00627 0.00722 2.04723 A8 1.91352 -0.00117 0.00016 -0.01053 -0.01036 1.90316 A9 1.90715 0.00019 -0.00058 0.00443 0.00381 1.91096 A10 1.84725 0.00050 -0.00079 0.00272 0.00195 1.84920 A11 1.88744 -0.00061 0.00068 0.00089 0.00152 1.88896 A12 1.85985 -0.00001 -0.00057 -0.00484 -0.00541 1.85445 A13 1.91247 0.00010 0.00279 0.00421 0.00671 1.91918 A14 1.97065 -0.00013 0.00304 0.00415 0.00692 1.97757 A15 1.86914 0.00032 -0.00353 0.00092 -0.00250 1.86665 A16 1.97114 0.00013 0.00293 0.00249 0.00513 1.97626 A17 1.87281 -0.00045 -0.00310 -0.00917 -0.01218 1.86063 A18 1.86144 0.00002 -0.00264 -0.00374 -0.00628 1.85516 A19 2.05007 -0.00105 0.00142 -0.00386 -0.00244 2.04763 A20 1.84458 0.00109 -0.00063 0.00687 0.00624 1.85082 A21 1.88799 -0.00011 0.00029 -0.00152 -0.00123 1.88676 A22 1.90850 -0.00036 -0.00003 -0.00328 -0.00330 1.90519 A23 1.90516 0.00076 -0.00057 0.00430 0.00372 1.90888 A24 1.85796 -0.00029 -0.00064 -0.00252 -0.00316 1.85480 A25 1.92093 -0.00040 0.00015 -0.00339 -0.00325 1.91768 A26 1.93525 -0.00004 -0.00046 -0.00093 -0.00140 1.93385 A27 1.95605 0.00018 0.00011 0.00188 0.00199 1.95804 A28 1.89010 0.00006 0.00036 -0.00039 -0.00004 1.89006 A29 1.87315 0.00015 -0.00020 0.00118 0.00098 1.87413 A30 1.88601 0.00006 0.00007 0.00173 0.00180 1.88781 A31 1.95113 -0.00054 0.00082 -0.00285 -0.00203 1.94910 A32 1.95133 -0.00070 0.00095 -0.00319 -0.00224 1.94909 A33 1.89688 0.00148 -0.00100 0.00709 0.00610 1.90298 A34 1.87694 0.00068 -0.00040 0.00433 0.00393 1.88087 A35 1.89455 -0.00057 -0.00002 -0.00378 -0.00379 1.89076 A36 1.89139 -0.00036 -0.00040 -0.00174 -0.00213 1.88926 D1 3.07022 -0.00001 0.00088 0.01909 0.01999 3.09021 D2 -1.11185 0.00044 0.00065 0.01877 0.01941 -1.09243 D3 0.92054 -0.00012 -0.00028 0.00951 0.00922 0.92976 D4 -1.12615 -0.00015 0.00110 0.01657 0.01769 -1.10847 D5 0.97496 0.00030 0.00087 0.01625 0.01711 0.99207 D6 3.00735 -0.00026 -0.00006 0.00698 0.00692 3.01426 D7 0.98453 -0.00004 0.00089 0.01874 0.01965 1.00417 D8 3.08565 0.00042 0.00066 0.01841 0.01907 3.10471 D9 -1.16516 -0.00015 -0.00027 0.00915 0.00888 -1.15628 D10 -3.09217 -0.00035 0.00624 -0.07095 -0.06468 3.12633 D11 0.97752 -0.00050 -0.00155 -0.08075 -0.08236 0.89516 D12 -1.06617 -0.00065 0.00213 -0.07909 -0.07697 -1.14314 D13 1.05513 0.00011 0.00600 -0.06351 -0.05747 0.99766 D14 -1.15836 -0.00004 -0.00179 -0.07331 -0.07515 -1.23352 D15 3.08113 -0.00019 0.00189 -0.07166 -0.06977 3.01137 D16 -0.93239 0.00016 0.00672 -0.05969 -0.05291 -0.98530 D17 3.13730 0.00001 -0.00107 -0.06949 -0.07059 3.06671 D18 1.09362 -0.00014 0.00262 -0.06783 -0.06520 1.02841 D19 3.08829 0.00031 -0.00101 0.04173 0.04068 3.12898 D20 -1.06103 0.00002 -0.00061 0.04034 0.03969 -1.02134 D21 0.92328 0.00016 -0.00152 0.04008 0.03852 0.96180 D22 -0.98167 0.00031 0.00686 0.05246 0.05936 -0.92231 D23 1.15219 0.00002 0.00725 0.05108 0.05837 1.21056 D24 3.13650 0.00016 0.00634 0.05082 0.05720 -3.08949 D25 1.06462 0.00012 0.00337 0.04346 0.04685 1.11146 D26 -3.08470 -0.00017 0.00377 0.04208 0.04585 -3.03885 D27 -1.10039 -0.00003 0.00286 0.04182 0.04468 -1.05571 D28 -3.11409 -0.00006 0.00502 0.01672 0.02178 -3.09231 D29 -1.00867 -0.00006 0.00573 0.01805 0.02383 -0.98484 D30 1.07832 0.00002 0.00518 0.01854 0.02377 1.10208 D31 0.98711 -0.00018 -0.00297 0.00562 0.00260 0.98972 D32 3.09254 -0.00019 -0.00226 0.00695 0.00465 3.09719 D33 -1.10367 -0.00010 -0.00281 0.00744 0.00459 -1.09907 D34 -1.06586 0.00028 0.00080 0.01779 0.01858 -1.04728 D35 1.03956 0.00027 0.00151 0.01912 0.02063 1.06019 D36 3.12654 0.00036 0.00096 0.01961 0.02057 -3.13607 D37 -3.10691 0.00035 0.00127 0.01184 0.01310 -3.09381 D38 -1.01599 0.00014 0.00151 0.00856 0.01007 -1.00592 D39 1.09320 0.00031 0.00135 0.01141 0.01276 1.10596 D40 1.07559 -0.00007 0.00113 0.00807 0.00919 1.08478 D41 -3.11668 -0.00028 0.00137 0.00479 0.00616 -3.11052 D42 -1.00749 -0.00011 0.00121 0.00764 0.00885 -0.99864 D43 -0.95057 0.00005 0.00224 0.01050 0.01275 -0.93782 D44 1.14035 -0.00016 0.00249 0.00722 0.00971 1.15006 D45 -3.03364 0.00001 0.00233 0.01008 0.01241 -3.02124 Item Value Threshold Converged? Maximum Force 0.002079 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.143453 0.001800 NO RMS Displacement 0.051252 0.001200 NO Predicted change in Energy=-1.861285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043940 0.097199 0.002359 2 6 0 -0.014254 -0.001471 1.529872 3 6 0 1.364482 -0.009300 2.209048 4 6 0 1.197381 -0.090940 3.734608 5 6 0 2.472753 -0.126519 4.580093 6 1 0 2.214577 -0.233471 5.639134 7 1 0 3.105105 -0.971825 4.293829 8 1 0 3.062360 0.790893 4.478105 9 1 0 0.597285 0.786432 4.022447 10 1 0 0.584670 -0.970695 3.963584 11 6 0 2.263389 1.139081 1.762951 12 1 0 3.251734 1.079914 2.223425 13 1 0 2.400455 1.146575 0.679526 14 1 0 1.801019 2.091602 2.057944 15 35 0 2.302276 -1.727918 1.632148 16 1 0 -0.556496 0.856699 1.955856 17 1 0 -0.558899 -0.897654 1.849142 18 1 0 -1.077249 0.040325 -0.356963 19 1 0 0.376255 1.041753 -0.359119 20 1 0 0.519870 -0.723339 -0.450501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530984 0.000000 3 C 2.620013 1.536962 0.000000 4 C 3.937760 2.517326 1.536855 0.000000 5 C 5.228713 3.937600 2.619897 1.530583 0.000000 6 H 6.081403 4.680550 3.540961 2.163844 1.095291 7 H 5.429182 4.279188 2.881413 2.174419 1.093781 8 H 5.492049 4.334221 2.944778 2.192843 1.095300 9 H 4.128840 2.684717 2.123723 1.101249 2.159127 10 H 4.150524 2.687203 2.147274 1.096273 2.158142 11 C 3.083662 2.557898 1.525062 2.556708 3.095459 12 H 4.093938 3.509570 2.179062 2.806232 2.759741 13 H 2.744961 2.805693 2.179157 3.508897 4.103708 14 H 3.406897 2.820466 2.151089 2.817636 3.425277 15 Br 3.389984 2.890915 2.041059 2.884585 3.359154 16 H 2.157708 1.100884 2.122314 2.671716 4.126705 17 H 2.159982 1.096229 2.148977 2.700054 4.152548 18 H 1.095479 2.166068 3.542446 4.683175 6.083163 19 H 1.095178 2.192965 2.945638 4.326181 5.491445 20 H 1.093730 2.174456 2.880351 4.286501 5.429256 6 7 8 9 10 6 H 0.000000 7 H 1.774275 0.000000 8 H 1.765232 1.772840 0.000000 9 H 2.503899 3.074781 2.506838 0.000000 10 H 2.451033 2.541979 3.083322 1.758158 0.000000 11 C 4.112308 3.401434 2.851605 2.829415 3.480236 12 H 3.803648 2.918511 2.281003 3.220048 3.787662 13 H 5.151387 4.248216 3.872186 3.815265 4.308706 14 H 4.289745 4.010537 3.023243 2.647965 3.806394 15 Br 4.277499 2.881104 3.875772 3.865551 2.993184 16 H 4.736439 4.713486 4.411597 2.367900 2.944928 17 H 4.743137 4.405329 4.782902 2.982644 2.404985 18 H 6.845747 6.336119 6.409180 4.747628 4.738276 19 H 6.401926 5.757694 5.538665 4.394560 4.772750 20 H 6.340004 5.408684 5.748766 4.721511 4.421485 11 12 13 14 15 11 C 0.000000 12 H 1.091954 0.000000 13 H 1.092086 1.764297 0.000000 14 H 1.099137 1.776364 1.775510 0.000000 15 Br 2.870245 3.022416 3.029825 3.875731 0.000000 16 H 2.840547 3.824139 3.233668 2.663322 3.867507 17 H 3.481527 4.309500 3.782149 3.814245 2.987097 18 H 4.106235 5.145799 3.793748 4.280647 4.301678 19 H 2.841465 3.865148 2.277532 2.995718 3.917369 20 H 3.377549 4.226663 2.882731 3.982151 2.919517 16 17 18 19 20 16 H 0.000000 17 H 1.757598 0.000000 18 H 2.507345 2.452629 0.000000 19 H 2.502674 3.084190 1.765089 0.000000 20 H 3.073376 2.546073 1.772772 1.773281 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.637110 0.723512 -0.107915 2 6 0 1.288858 1.112627 -0.720055 3 6 0 0.021401 0.685972 0.037422 4 6 0 -1.227564 1.179303 -0.709996 5 6 0 -2.590517 0.830061 -0.107440 6 1 0 -3.390777 1.196409 -0.759387 7 1 0 -2.702506 -0.252824 -0.001719 8 1 0 -2.736410 1.286194 0.877618 9 1 0 -1.130859 2.274392 -0.774624 10 1 0 -1.178467 0.805315 -1.739334 11 6 0 0.036632 1.081766 1.510151 12 1 0 -0.852201 0.723163 2.033355 13 1 0 0.911581 0.681091 2.026462 14 1 0 0.064019 2.177909 1.586451 15 35 0 -0.040019 -1.353684 -0.006759 16 1 0 1.235942 2.208954 -0.804975 17 1 0 1.225082 0.722287 -1.742447 18 1 0 3.453151 1.038764 -0.767285 19 1 0 2.801538 1.197923 0.865385 20 1 0 2.705052 -0.360096 0.024081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7419640 1.5591863 1.0260212 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 549.8773997264 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379064/Gau-22680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.003073 0.000073 0.016648 Ang= 1.94 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=59256108. 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) = -2808.19551777 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0065 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 0.000240291 -0.000443543 0.000072486 2 6 -0.000938937 0.000680146 0.000169909 3 6 0.001540739 -0.000885710 -0.000458837 4 6 -0.001002982 0.000427281 0.000690694 5 6 0.000135906 0.000089377 -0.000180583 6 1 0.000084150 -0.000194829 0.000026979 7 1 0.000150497 -0.000236586 0.000099159 8 1 -0.000148323 -0.000033420 0.000069660 9 1 0.000132150 -0.000012668 0.000411699 10 1 -0.000182235 0.000052638 0.000059171 11 6 0.000211970 0.000549918 -0.000264563 12 1 -0.000103098 0.000101673 0.000194684 13 1 -0.000065038 0.000013315 0.000084072 14 1 0.000235050 0.000322394 -0.000088385 15 35 -0.000127729 -0.000136091 -0.000804985 16 1 -0.000435882 0.000184217 -0.000199000 17 1 0.000017844 0.000060130 0.000109448 18 1 0.000062075 -0.000145007 0.000174796 19 1 -0.000099269 -0.000062855 0.000060061 20 1 0.000292820 -0.000330380 -0.000226466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001540739 RMS 0.000388397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001249254 RMS 0.000318481 Search for a local minimum. Step number 6 out of a maximum of 110 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 4 5 6 DE= -2.61D-05 DEPred=-1.86D-04 R= 1.40D-01 Trust test= 1.40D-01 RLast= 2.68D-01 DXMaxT set to 8.68D-01 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.00226 0.00275 0.00320 0.00333 0.00498 Eigenvalues --- 0.02599 0.03089 0.03345 0.04684 0.04745 Eigenvalues --- 0.05365 0.05396 0.05405 0.05616 0.05621 Eigenvalues --- 0.05639 0.06972 0.07307 0.09074 0.09238 Eigenvalues --- 0.12717 0.12951 0.15278 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16100 Eigenvalues --- 0.16275 0.17021 0.18586 0.19031 0.22156 Eigenvalues --- 0.23198 0.28075 0.28808 0.29151 0.29271 Eigenvalues --- 0.33597 0.33855 0.33955 0.33974 0.34040 Eigenvalues --- 0.34050 0.34078 0.34128 0.34138 0.34177 Eigenvalues --- 0.34197 0.34423 0.34494 0.38609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.43406732D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55181 0.44819 Iteration 1 RMS(Cart)= 0.03525489 RMS(Int)= 0.00043125 Iteration 2 RMS(Cart)= 0.00065059 RMS(Int)= 0.00000730 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89314 -0.00016 -0.00027 0.00002 -0.00025 2.89289 R2 2.07016 -0.00011 0.00023 -0.00056 -0.00033 2.06982 R3 2.06959 -0.00012 -0.00036 0.00046 0.00010 2.06968 R4 2.06685 0.00049 0.00062 -0.00008 0.00054 2.06739 R5 2.90444 0.00070 0.00397 -0.00374 0.00024 2.90468 R6 2.08037 0.00028 -0.00181 0.00322 0.00141 2.08178 R7 2.07157 -0.00002 0.00018 -0.00025 -0.00007 2.07150 R8 2.90423 0.00125 0.00479 -0.00448 0.00031 2.90454 R9 2.88195 0.00093 0.00362 -0.00348 0.00014 2.88209 R10 3.85704 0.00028 -0.01040 0.01449 0.00408 3.86112 R11 2.89238 0.00021 0.00045 -0.00031 0.00014 2.89252 R12 2.08106 0.00002 -0.00157 0.00233 0.00076 2.08182 R13 2.07166 0.00007 0.00034 -0.00035 -0.00001 2.07165 R14 2.06980 0.00002 0.00032 -0.00041 -0.00009 2.06971 R15 2.06695 0.00024 -0.00010 0.00058 0.00048 2.06743 R16 2.06982 -0.00011 -0.00034 0.00041 0.00006 2.06988 R17 2.06349 -0.00002 0.00006 0.00006 0.00011 2.06360 R18 2.06374 -0.00009 0.00015 -0.00026 -0.00011 2.06363 R19 2.07707 0.00016 -0.00130 0.00218 0.00087 2.07794 A1 1.92006 -0.00024 0.00174 -0.00411 -0.00237 1.91769 A2 1.95785 0.00002 -0.00046 0.00078 0.00032 1.95816 A3 1.93346 0.00007 -0.00019 0.00090 0.00071 1.93417 A4 1.87383 0.00012 0.00012 0.00039 0.00052 1.87435 A5 1.88754 0.00005 -0.00093 0.00142 0.00050 1.88804 A6 1.88872 0.00000 -0.00033 0.00070 0.00037 1.88909 A7 2.04723 -0.00085 -0.00324 0.00198 -0.00125 2.04598 A8 1.90316 0.00027 0.00464 -0.00364 0.00099 1.90416 A9 1.91096 0.00005 -0.00171 -0.00030 -0.00200 1.90896 A10 1.84920 0.00067 -0.00088 0.00708 0.00619 1.85539 A11 1.88896 0.00009 -0.00068 -0.00207 -0.00274 1.88622 A12 1.85445 -0.00016 0.00242 -0.00342 -0.00099 1.85346 A13 1.91918 -0.00039 -0.00301 0.00274 -0.00024 1.91894 A14 1.97757 0.00053 -0.00310 0.00527 0.00220 1.97978 A15 1.86665 -0.00060 0.00112 -0.00506 -0.00396 1.86269 A16 1.97626 0.00000 -0.00230 0.00421 0.00195 1.97822 A17 1.86063 0.00048 0.00546 -0.00526 0.00019 1.86083 A18 1.85516 -0.00005 0.00281 -0.00350 -0.00069 1.85447 A19 2.04763 -0.00037 0.00109 -0.00345 -0.00236 2.04527 A20 1.85082 0.00048 -0.00280 0.00752 0.00472 1.85554 A21 1.88676 0.00004 0.00055 -0.00164 -0.00109 1.88567 A22 1.90519 -0.00008 0.00148 -0.00202 -0.00054 1.90466 A23 1.90888 0.00006 -0.00167 0.00198 0.00031 1.90919 A24 1.85480 -0.00011 0.00142 -0.00228 -0.00086 1.85394 A25 1.91768 0.00008 0.00146 -0.00228 -0.00082 1.91686 A26 1.93385 0.00015 0.00063 -0.00025 0.00038 1.93423 A27 1.95804 -0.00008 -0.00089 0.00121 0.00032 1.95836 A28 1.89006 -0.00019 0.00002 -0.00121 -0.00120 1.88886 A29 1.87413 0.00000 -0.00044 0.00084 0.00040 1.87453 A30 1.88781 0.00003 -0.00081 0.00170 0.00089 1.88870 A31 1.94910 -0.00013 0.00091 -0.00233 -0.00141 1.94768 A32 1.94909 -0.00008 0.00100 -0.00213 -0.00113 1.94796 A33 1.90298 0.00053 -0.00273 0.00628 0.00355 1.90652 A34 1.88087 0.00012 -0.00176 0.00355 0.00179 1.88266 A35 1.89076 -0.00026 0.00170 -0.00374 -0.00204 1.88872 A36 1.88926 -0.00020 0.00096 -0.00179 -0.00084 1.88842 D1 3.09021 -0.00041 -0.00896 -0.00076 -0.00972 3.08049 D2 -1.09243 0.00010 -0.00870 0.00711 -0.00159 -1.09402 D3 0.92976 0.00009 -0.00413 0.00080 -0.00333 0.92643 D4 -1.10847 -0.00041 -0.00793 -0.00252 -0.01046 -1.11893 D5 0.99207 0.00010 -0.00767 0.00534 -0.00233 0.98975 D6 3.01426 0.00008 -0.00310 -0.00096 -0.00406 3.01020 D7 1.00417 -0.00036 -0.00880 -0.00046 -0.00927 0.99490 D8 3.10471 0.00016 -0.00855 0.00741 -0.00114 3.10358 D9 -1.15628 0.00014 -0.00398 0.00110 -0.00287 -1.15916 D10 3.12633 0.00059 0.02899 0.02848 0.05746 -3.09939 D11 0.89516 0.00050 0.03691 0.01634 0.05326 0.94842 D12 -1.14314 0.00064 0.03450 0.02090 0.05540 -1.08774 D13 0.99766 0.00027 0.02576 0.02635 0.05210 1.04976 D14 -1.23352 0.00017 0.03368 0.01422 0.04791 -1.18561 D15 3.01137 0.00032 0.03127 0.01878 0.05005 3.06142 D16 -0.98530 0.00009 0.02372 0.02779 0.05150 -0.93380 D17 3.06671 -0.00001 0.03164 0.01566 0.04730 3.11401 D18 1.02841 0.00014 0.02922 0.02022 0.04944 1.07785 D19 3.12898 -0.00054 -0.01823 -0.00697 -0.02520 3.10378 D20 -1.02134 -0.00052 -0.01779 -0.00596 -0.02374 -1.04507 D21 0.96180 -0.00039 -0.01726 -0.00569 -0.02295 0.93886 D22 -0.92231 -0.00015 -0.02660 0.00574 -0.02087 -0.94318 D23 1.21056 -0.00012 -0.02616 0.00676 -0.01941 1.19115 D24 -3.08949 0.00000 -0.02563 0.00702 -0.01862 -3.10810 D25 1.11146 0.00009 -0.02100 0.00048 -0.02052 1.09094 D26 -3.03885 0.00011 -0.02055 0.00149 -0.01906 -3.05791 D27 -1.05571 0.00024 -0.02003 0.00176 -0.01827 -1.07398 D28 -3.09231 0.00007 -0.00976 0.00838 -0.00138 -3.09369 D29 -0.98484 0.00008 -0.01068 0.00982 -0.00086 -0.98570 D30 1.10208 0.00013 -0.01065 0.01037 -0.00029 1.10180 D31 0.98972 0.00016 -0.00117 -0.00342 -0.00458 0.98513 D32 3.09719 0.00016 -0.00209 -0.00198 -0.00406 3.09313 D33 -1.09907 0.00021 -0.00206 -0.00143 -0.00349 -1.10256 D34 -1.04728 -0.00040 -0.00833 0.00288 -0.00544 -1.05272 D35 1.06019 -0.00039 -0.00925 0.00432 -0.00492 1.05527 D36 -3.13607 -0.00034 -0.00922 0.00487 -0.00435 -3.14042 D37 -3.09381 0.00023 -0.00587 0.01752 0.01165 -3.08216 D38 -1.00592 0.00014 -0.00451 0.01439 0.00987 -0.99605 D39 1.10596 0.00022 -0.00572 0.01721 0.01149 1.11745 D40 1.08478 -0.00007 -0.00412 0.01159 0.00747 1.09225 D41 -3.11052 -0.00017 -0.00276 0.00846 0.00570 -3.10483 D42 -0.99864 -0.00008 -0.00397 0.01128 0.00732 -0.99132 D43 -0.93782 0.00006 -0.00571 0.01434 0.00863 -0.92919 D44 1.15006 -0.00003 -0.00435 0.01121 0.00686 1.15692 D45 -3.02124 0.00006 -0.00556 0.01404 0.00848 -3.01276 Item Value Threshold Converged? Maximum Force 0.001249 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.114649 0.001800 NO RMS Displacement 0.035267 0.001200 NO Predicted change in Energy=-1.075698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041734 0.059143 0.000111 2 6 0 -0.014862 0.021718 1.530269 3 6 0 1.364021 0.016058 2.209453 4 6 0 1.197143 -0.083755 3.734120 5 6 0 2.474654 -0.153787 4.574340 6 1 0 2.217631 -0.282756 5.631157 7 1 0 3.095993 -1.000390 4.267555 8 1 0 3.074738 0.758847 4.492142 9 1 0 0.611919 0.798130 4.039777 10 1 0 0.570808 -0.957038 3.950658 11 6 0 2.259410 1.171300 1.773861 12 1 0 3.246563 1.111367 2.236927 13 1 0 2.397766 1.186624 0.690743 14 1 0 1.795931 2.122093 2.074355 15 35 0 2.306909 -1.695155 1.611576 16 1 0 -0.548906 0.902102 1.921819 17 1 0 -0.570995 -0.854830 1.882425 18 1 0 -1.075711 -0.003309 -0.355810 19 1 0 0.386412 0.984988 -0.398677 20 1 0 0.515086 -0.784009 -0.419313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530852 0.000000 3 C 2.619007 1.537088 0.000000 4 C 3.936758 2.517348 1.537017 0.000000 5 C 5.225047 3.936351 2.618213 1.530656 0.000000 6 H 6.077031 4.679103 3.539208 2.163272 1.095243 7 H 5.401761 4.267887 2.875531 2.174949 1.094037 8 H 5.511836 4.343004 2.947704 2.193157 1.095335 9 H 4.158397 2.700610 2.127764 1.101650 2.159094 10 H 4.124882 2.675678 2.146601 1.096270 2.158431 11 C 3.111004 2.559920 1.525138 2.558552 3.105618 12 H 4.113808 3.510498 2.178169 2.805357 2.767663 13 H 2.774769 2.807594 2.178379 3.509630 4.109128 14 H 3.454745 2.826054 2.154108 2.824736 3.448219 15 Br 3.345221 2.888751 2.043219 2.886760 3.343938 16 H 2.158881 1.101631 2.127697 2.702783 4.158447 17 H 2.158373 1.096191 2.147017 2.673882 4.124785 18 H 1.095303 2.164099 3.540232 4.679729 6.077344 19 H 1.095230 2.193114 2.949049 4.345056 5.512573 20 H 1.094015 2.175066 2.875971 4.266915 5.401264 6 7 8 9 10 6 H 0.000000 7 H 1.773676 0.000000 8 H 1.765482 1.773643 0.000000 9 H 2.505816 3.075253 2.504328 0.000000 10 H 2.447603 2.545361 3.083364 1.757909 0.000000 11 C 4.122469 3.410956 2.867739 2.826280 3.481328 12 H 3.810916 2.933538 2.289059 3.207762 3.791416 13 H 5.157443 4.250193 3.884832 3.815259 4.308144 14 H 4.314159 4.031153 3.056057 2.649085 3.808213 15 Br 4.261440 2.856497 3.861263 3.871126 3.005023 16 H 4.776693 4.733629 4.444984 2.417451 2.970917 17 H 4.707090 4.376853 4.765077 2.964073 2.364688 18 H 6.838711 6.306568 6.427266 4.776147 4.708109 19 H 6.428020 5.749546 5.585549 4.448106 4.766779 20 H 6.305402 5.354870 5.749314 4.732443 4.373750 11 12 13 14 15 11 C 0.000000 12 H 1.092013 0.000000 13 H 1.092027 1.765447 0.000000 14 H 1.099598 1.775479 1.775299 0.000000 15 Br 2.871438 3.024992 3.026688 3.879000 0.000000 16 H 2.825066 3.814272 3.206147 2.647623 3.872682 17 H 3.482555 4.308753 3.794889 3.808051 3.010288 18 H 4.127740 5.162057 3.817886 4.320806 4.263223 19 H 2.874501 3.891380 2.296309 3.065231 3.861682 20 H 3.417003 4.255469 2.942805 4.037867 2.857503 16 17 18 19 20 16 H 0.000000 17 H 1.757513 0.000000 18 H 2.506968 2.447350 0.000000 19 H 2.503277 3.083016 1.765325 0.000000 20 H 3.075052 2.546092 1.773178 1.773790 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.613728 0.739072 -0.126003 2 6 0 1.260065 1.159124 -0.704503 3 6 0 0.000743 0.698307 0.046762 4 6 0 -1.257282 1.158358 -0.706993 5 6 0 -2.611319 0.742025 -0.127201 6 1 0 -3.417633 1.079558 -0.787115 7 1 0 -2.677121 -0.346178 -0.035552 8 1 0 -2.791148 1.180282 0.860397 9 1 0 -1.206452 2.257923 -0.751770 10 1 0 -1.180754 0.805813 -1.742205 11 6 0 -0.002181 1.087392 1.521431 12 1 0 -0.885759 0.704467 2.036359 13 1 0 0.879684 0.705310 2.039937 14 1 0 -0.002688 2.183667 1.606849 15 35 0 -0.000823 -1.344236 -0.005768 16 1 0 1.210989 2.258916 -0.745008 17 1 0 1.183927 0.811291 -1.741252 18 1 0 3.421077 1.076205 -0.784955 19 1 0 2.794398 1.174799 0.862445 20 1 0 2.677748 -0.349453 -0.037210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7549203 1.5598073 1.0318545 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 550.4578097585 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.33D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379064/Gau-22680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.001358 0.000898 -0.012057 Ang= -1.39 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=59256108. 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) = -2808.19560832 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0065 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 -0.000067313 -0.000045256 -0.000196483 2 6 -0.000760383 0.000441416 -0.000072906 3 6 0.000728198 -0.001028117 -0.000303022 4 6 -0.000495183 0.000361757 0.000623225 5 6 0.000139427 0.000015278 0.000231339 6 1 0.000125027 -0.000027057 0.000135957 7 1 -0.000022706 0.000085337 0.000119691 8 1 -0.000115093 -0.000052916 -0.000009885 9 1 0.000156506 -0.000126200 -0.000106849 10 1 0.000012694 -0.000034039 0.000111103 11 6 0.000067564 0.000705901 -0.000181031 12 1 0.000034223 0.000049986 -0.000031945 13 1 0.000025117 0.000032925 -0.000054306 14 1 0.000066489 -0.000181144 -0.000030322 15 35 -0.000006742 -0.000078170 -0.000127773 16 1 0.000195174 -0.000119175 -0.000039147 17 1 -0.000028987 -0.000122510 -0.000030963 18 1 -0.000051856 0.000029390 -0.000065524 19 1 0.000038449 -0.000015530 0.000065281 20 1 -0.000040605 0.000108123 -0.000036439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028117 RMS 0.000264061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001100733 RMS 0.000195070 Search for a local minimum. Step number 7 out of a maximum of 110 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 4 5 6 7 DE= -9.05D-05 DEPred=-1.08D-04 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 1.4602D+00 5.1424D-01 Trust test= 8.42D-01 RLast= 1.71D-01 DXMaxT set to 8.68D-01 ITU= 1 0 1 1 0 1 0 Eigenvalues --- 0.00221 0.00276 0.00317 0.00335 0.00554 Eigenvalues --- 0.03052 0.03117 0.03839 0.04687 0.04734 Eigenvalues --- 0.05364 0.05393 0.05403 0.05615 0.05623 Eigenvalues --- 0.05650 0.06878 0.07333 0.09060 0.09169 Eigenvalues --- 0.12709 0.12760 0.15360 0.15853 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16165 Eigenvalues --- 0.16384 0.17390 0.18598 0.19055 0.22355 Eigenvalues --- 0.23490 0.28140 0.28764 0.29222 0.29324 Eigenvalues --- 0.33845 0.33896 0.33968 0.33990 0.34042 Eigenvalues --- 0.34065 0.34120 0.34138 0.34158 0.34171 Eigenvalues --- 0.34338 0.34469 0.34504 0.37918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-8.42777860D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.65750 0.18936 0.15313 Iteration 1 RMS(Cart)= 0.00690186 RMS(Int)= 0.00001549 Iteration 2 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89289 0.00024 -0.00001 0.00046 0.00045 2.89335 R2 2.06982 0.00007 0.00019 -0.00004 0.00015 2.06998 R3 2.06968 -0.00002 -0.00016 0.00007 -0.00009 2.06960 R4 2.06739 -0.00009 0.00003 -0.00004 -0.00001 2.06738 R5 2.90468 0.00081 0.00128 0.00159 0.00287 2.90754 R6 2.08178 -0.00021 -0.00110 0.00040 -0.00070 2.08108 R7 2.07150 0.00010 0.00009 0.00016 0.00025 2.07175 R8 2.90454 0.00110 0.00153 0.00213 0.00366 2.90820 R9 2.88209 0.00066 0.00119 0.00114 0.00233 2.88442 R10 3.86112 0.00010 -0.00495 0.00037 -0.00458 3.85654 R11 2.89252 0.00037 0.00011 0.00081 0.00092 2.89344 R12 2.08182 -0.00022 -0.00080 0.00008 -0.00072 2.08110 R13 2.07165 0.00004 0.00012 0.00005 0.00017 2.07182 R14 2.06971 0.00010 0.00014 0.00012 0.00026 2.06997 R15 2.06743 -0.00011 -0.00020 0.00001 -0.00019 2.06724 R16 2.06988 -0.00011 -0.00014 -0.00011 -0.00025 2.06963 R17 2.06360 0.00001 -0.00002 0.00011 0.00009 2.06370 R18 2.06363 0.00006 0.00009 0.00007 0.00015 2.06379 R19 2.07794 -0.00019 -0.00074 0.00014 -0.00060 2.07734 A1 1.91769 0.00008 0.00141 -0.00081 0.00060 1.91829 A2 1.95816 -0.00014 -0.00027 -0.00054 -0.00080 1.95736 A3 1.93417 0.00012 -0.00031 0.00088 0.00057 1.93474 A4 1.87435 0.00001 -0.00013 0.00017 0.00003 1.87438 A5 1.88804 -0.00005 -0.00049 0.00043 -0.00005 1.88799 A6 1.88909 -0.00002 -0.00024 -0.00011 -0.00035 1.88873 A7 2.04598 0.00018 -0.00068 0.00028 -0.00039 2.04558 A8 1.90416 -0.00006 0.00125 -0.00098 0.00027 1.90442 A9 1.90896 -0.00004 0.00010 0.00001 0.00012 1.90907 A10 1.85539 -0.00014 -0.00242 0.00147 -0.00095 1.85445 A11 1.88622 -0.00002 0.00071 -0.00052 0.00019 1.88641 A12 1.85346 0.00007 0.00117 -0.00029 0.00088 1.85434 A13 1.91894 -0.00007 -0.00095 -0.00081 -0.00174 1.91720 A14 1.97978 -0.00023 -0.00181 -0.00092 -0.00273 1.97705 A15 1.86269 0.00009 0.00174 -0.00089 0.00084 1.86353 A16 1.97822 0.00007 -0.00145 0.00056 -0.00088 1.97733 A17 1.86083 0.00016 0.00180 0.00180 0.00360 1.86443 A18 1.85447 0.00003 0.00120 0.00042 0.00161 1.85608 A19 2.04527 0.00046 0.00118 0.00014 0.00132 2.04659 A20 1.85554 -0.00019 -0.00257 0.00122 -0.00135 1.85419 A21 1.88567 -0.00005 0.00056 0.00024 0.00080 1.88647 A22 1.90466 -0.00016 0.00069 -0.00158 -0.00089 1.90377 A23 1.90919 -0.00016 -0.00068 0.00047 -0.00021 1.90898 A24 1.85394 0.00008 0.00078 -0.00054 0.00024 1.85418 A25 1.91686 0.00022 0.00078 0.00038 0.00116 1.91802 A26 1.93423 0.00012 0.00008 0.00062 0.00070 1.93493 A27 1.95836 -0.00016 -0.00041 -0.00044 -0.00085 1.95751 A28 1.88886 -0.00015 0.00042 -0.00099 -0.00057 1.88829 A29 1.87453 -0.00005 -0.00029 -0.00005 -0.00034 1.87420 A30 1.88870 0.00001 -0.00058 0.00043 -0.00015 1.88855 A31 1.94768 0.00010 0.00080 -0.00031 0.00049 1.94817 A32 1.94796 0.00005 0.00073 -0.00046 0.00026 1.94823 A33 1.90652 -0.00008 -0.00215 0.00153 -0.00062 1.90591 A34 1.88266 -0.00006 -0.00121 0.00092 -0.00029 1.88237 A35 1.88872 -0.00002 0.00128 -0.00123 0.00005 1.88877 A36 1.88842 0.00000 0.00061 -0.00051 0.00010 1.88852 D1 3.08049 0.00010 0.00027 0.00020 0.00046 3.08095 D2 -1.09402 -0.00001 -0.00243 0.00156 -0.00086 -1.09489 D3 0.92643 0.00002 -0.00027 0.00067 0.00040 0.92683 D4 -1.11893 0.00008 0.00087 -0.00048 0.00039 -1.11854 D5 0.98975 -0.00003 -0.00182 0.00088 -0.00094 0.98881 D6 3.01020 -0.00001 0.00033 0.00000 0.00033 3.01053 D7 0.99490 0.00004 0.00017 -0.00038 -0.00022 0.99469 D8 3.10358 -0.00007 -0.00253 0.00099 -0.00154 3.10203 D9 -1.15916 -0.00005 -0.00037 0.00010 -0.00028 -1.15943 D10 -3.09939 -0.00022 -0.00977 0.00060 -0.00918 -3.10857 D11 0.94842 -0.00006 -0.00563 0.00126 -0.00437 0.94405 D12 -1.08774 -0.00002 -0.00719 0.00183 -0.00536 -1.09310 D13 1.04976 -0.00015 -0.00904 0.00053 -0.00851 1.04125 D14 -1.18561 0.00000 -0.00490 0.00119 -0.00370 -1.18931 D15 3.06142 0.00005 -0.00646 0.00176 -0.00469 3.05672 D16 -0.93380 -0.00015 -0.00954 0.00039 -0.00915 -0.94295 D17 3.11401 0.00000 -0.00539 0.00105 -0.00434 3.10967 D18 1.07785 0.00005 -0.00695 0.00162 -0.00533 1.07252 D19 3.10378 0.00024 0.00240 0.00722 0.00962 3.11340 D20 -1.04507 0.00019 0.00205 0.00621 0.00827 -1.03681 D21 0.93886 0.00017 0.00196 0.00629 0.00826 0.94711 D22 -0.94318 -0.00008 -0.00194 0.00575 0.00380 -0.93938 D23 1.19115 -0.00014 -0.00229 0.00474 0.00245 1.19360 D24 -3.10810 -0.00016 -0.00238 0.00482 0.00243 -3.10567 D25 1.09094 0.00009 -0.00015 0.00770 0.00756 1.09850 D26 -3.05791 0.00004 -0.00049 0.00669 0.00620 -3.05171 D27 -1.07398 0.00002 -0.00059 0.00677 0.00619 -1.06779 D28 -3.09369 -0.00009 -0.00286 0.00056 -0.00230 -3.09600 D29 -0.98570 -0.00006 -0.00335 0.00120 -0.00215 -0.98785 D30 1.10180 -0.00008 -0.00354 0.00128 -0.00227 1.09953 D31 0.98513 0.00016 0.00117 0.00199 0.00317 0.98830 D32 3.09313 0.00019 0.00068 0.00264 0.00332 3.09645 D33 -1.10256 0.00017 0.00049 0.00271 0.00320 -1.09936 D34 -1.05272 -0.00009 -0.00098 -0.00077 -0.00175 -1.05448 D35 1.05527 -0.00006 -0.00147 -0.00013 -0.00160 1.05367 D36 -3.14042 -0.00008 -0.00166 -0.00005 -0.00172 3.14105 D37 -3.08216 -0.00008 -0.00599 0.00463 -0.00136 -3.08352 D38 -0.99605 -0.00005 -0.00492 0.00404 -0.00088 -0.99694 D39 1.11745 -0.00006 -0.00589 0.00472 -0.00117 1.11629 D40 1.09225 -0.00002 -0.00397 0.00419 0.00022 1.09247 D41 -3.10483 0.00001 -0.00289 0.00359 0.00070 -3.10413 D42 -0.99132 0.00000 -0.00386 0.00428 0.00042 -0.99091 D43 -0.92919 0.00006 -0.00491 0.00545 0.00055 -0.92864 D44 1.15692 0.00009 -0.00384 0.00486 0.00102 1.15794 D45 -3.01276 0.00008 -0.00480 0.00554 0.00074 -3.01202 Item Value Threshold Converged? Maximum Force 0.001101 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.017694 0.001800 NO RMS Displacement 0.006902 0.001200 NO Predicted change in Energy=-1.259391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043147 0.065442 -0.000240 2 6 0 -0.014979 0.018623 1.529877 3 6 0 1.366105 0.008702 2.207971 4 6 0 1.197915 -0.087381 3.734687 5 6 0 2.474168 -0.148118 4.578416 6 1 0 2.216464 -0.273764 5.635613 7 1 0 3.100698 -0.992662 4.276918 8 1 0 3.069540 0.767172 4.493297 9 1 0 0.609029 0.793209 4.035632 10 1 0 0.574846 -0.962398 3.954074 11 6 0 2.260963 1.165437 1.770938 12 1 0 3.248831 1.106691 2.232745 13 1 0 2.398226 1.181039 0.687602 14 1 0 1.796774 2.115333 2.072007 15 35 0 2.304328 -1.701552 1.608298 16 1 0 -0.547205 0.896961 1.927412 17 1 0 -0.570979 -0.860065 1.877285 18 1 0 -1.077329 0.005758 -0.356294 19 1 0 0.385232 0.993749 -0.392881 20 1 0 0.513295 -0.774835 -0.425870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531093 0.000000 3 C 2.620193 1.538605 0.000000 4 C 3.938689 2.518637 1.538954 0.000000 5 C 5.229396 3.939194 2.621337 1.531140 0.000000 6 H 6.081427 4.682082 3.542827 2.164648 1.095383 7 H 5.412711 4.275088 2.879598 2.175806 1.093936 8 H 5.511182 4.342400 2.949522 2.192882 1.095202 9 H 4.152498 2.695955 2.128135 1.101270 2.158577 10 H 4.132187 2.680862 2.148953 1.096358 2.158769 11 C 3.107408 2.559923 1.526370 2.560456 3.106899 12 H 4.111879 3.511463 2.179645 2.808540 2.770708 13 H 2.770919 2.807882 2.179718 3.512031 4.112281 14 H 3.446966 2.823571 2.154497 2.824020 3.444439 15 Br 3.349671 2.888656 2.040793 2.889849 3.356130 16 H 2.159014 1.101262 2.128022 2.698262 4.153157 17 H 2.158766 1.096321 2.148582 2.678799 4.132300 18 H 1.095385 2.164809 3.542011 4.682044 6.081791 19 H 1.095185 2.192724 2.949045 4.343514 5.511925 20 H 1.094008 2.175683 2.877210 4.272181 5.411163 6 7 8 9 10 6 H 0.000000 7 H 1.773340 0.000000 8 H 1.765269 1.773360 0.000000 9 H 2.506436 3.075057 2.502849 0.000000 10 H 2.448817 2.546581 3.083127 1.757833 0.000000 11 C 4.124196 3.412109 2.867691 2.827769 3.483785 12 H 3.814571 2.933918 2.292927 3.212045 3.793982 13 H 5.160649 4.254601 3.886548 3.815880 4.311482 14 H 4.310825 4.027591 3.049609 2.648504 3.808899 15 Br 4.273824 2.873720 3.873418 3.871669 3.006679 16 H 4.770663 4.732659 4.436379 2.406706 2.970450 17 H 4.715784 4.388284 4.769151 2.963814 2.374118 18 H 6.843257 6.318181 6.426104 4.770000 4.716596 19 H 6.426721 5.755572 5.579568 4.438697 4.770585 20 H 6.316125 5.371994 5.754162 4.730003 4.384390 11 12 13 14 15 11 C 0.000000 12 H 1.092063 0.000000 13 H 1.092108 1.765367 0.000000 14 H 1.099280 1.775293 1.775170 0.000000 15 Br 2.871926 3.027912 3.027512 3.878305 0.000000 16 H 2.825309 3.814067 3.208332 2.645671 3.871091 17 H 3.483370 4.311083 3.794421 3.807515 3.007963 18 H 4.124823 5.160508 3.814511 4.313633 4.267333 19 H 2.868790 3.886756 2.292307 3.053863 3.866819 20 H 3.412472 4.253414 2.935682 4.029861 2.864339 16 17 18 19 20 16 H 0.000000 17 H 1.757902 0.000000 18 H 2.508105 2.448452 0.000000 19 H 2.502512 3.082957 1.765376 0.000000 20 H 3.075305 2.547046 1.773204 1.773521 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.610041 0.758846 -0.123932 2 6 0 1.253262 1.163634 -0.706635 3 6 0 -0.003842 0.693357 0.045583 4 6 0 -1.265343 1.151018 -0.707770 5 6 0 -2.619316 0.738768 -0.123648 6 1 0 -3.427367 1.074930 -0.782368 7 1 0 -2.687243 -0.348810 -0.027438 8 1 0 -2.795655 1.181203 0.862569 9 1 0 -1.213622 2.250024 -0.755778 10 1 0 -1.191922 0.795198 -1.742179 11 6 0 -0.006144 1.085578 1.520698 12 1 0 -0.886918 0.699692 2.038317 13 1 0 0.878425 0.708873 2.038705 14 1 0 -0.011710 2.181735 1.603315 15 35 0 0.007556 -1.346746 -0.006250 16 1 0 1.193047 2.262363 -0.750753 17 1 0 1.182145 0.810745 -1.742169 18 1 0 3.415840 1.100992 -0.782335 19 1 0 2.783880 1.200536 0.863043 20 1 0 2.684712 -0.328557 -0.029941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7509427 1.5578454 1.0296475 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 550.1334578329 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379064/Gau-22680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000038 -0.000264 -0.002555 Ang= 0.29 deg. Keep R1 ints in memory in canonical form, NReq=59256108. 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) = -2808.19561946 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0065 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 -0.000014705 -0.000026316 -0.000046506 2 6 -0.000215994 0.000119557 0.000046005 3 6 0.000169472 -0.000118599 0.000020751 4 6 -0.000176889 0.000156692 0.000082768 5 6 0.000030723 -0.000010895 -0.000095316 6 1 0.000012340 -0.000035647 -0.000001262 7 1 0.000023433 -0.000046309 -0.000011205 8 1 -0.000023480 0.000002313 -0.000015266 9 1 0.000035716 -0.000008612 -0.000035307 10 1 0.000012598 0.000006481 -0.000039634 11 6 -0.000014911 0.000139829 -0.000006970 12 1 0.000008334 -0.000006741 0.000009696 13 1 -0.000013350 -0.000025807 0.000014639 14 1 0.000022128 -0.000014125 0.000013213 15 35 0.000133234 -0.000132023 0.000100267 16 1 0.000029289 -0.000017519 -0.000037345 17 1 0.000006987 -0.000024716 0.000004491 18 1 -0.000006470 0.000010824 -0.000001301 19 1 0.000000192 0.000000007 0.000001697 20 1 -0.000018645 0.000031606 -0.000003415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215994 RMS 0.000066275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252513 RMS 0.000054008 Search for a local minimum. Step number 8 out of a maximum of 110 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 4 5 6 7 8 DE= -1.11D-05 DEPred=-1.26D-05 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 1.4602D+00 9.0869D-02 Trust test= 8.85D-01 RLast= 3.03D-02 DXMaxT set to 8.68D-01 ITU= 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00247 0.00278 0.00309 0.00336 0.00566 Eigenvalues --- 0.03011 0.03168 0.03814 0.04705 0.04769 Eigenvalues --- 0.05349 0.05394 0.05406 0.05590 0.05621 Eigenvalues --- 0.05640 0.07308 0.07656 0.09097 0.09163 Eigenvalues --- 0.12710 0.12734 0.15187 0.15788 0.15998 Eigenvalues --- 0.16000 0.16000 0.16003 0.16012 0.16211 Eigenvalues --- 0.16341 0.17289 0.18552 0.19028 0.22866 Eigenvalues --- 0.23904 0.28564 0.28692 0.29261 0.30208 Eigenvalues --- 0.33678 0.33844 0.33893 0.33984 0.34002 Eigenvalues --- 0.34048 0.34119 0.34136 0.34157 0.34169 Eigenvalues --- 0.34341 0.34481 0.34619 0.35940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-7.70552441D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.75178 0.14182 0.05565 0.05075 Iteration 1 RMS(Cart)= 0.00385917 RMS(Int)= 0.00000704 Iteration 2 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89335 0.00005 -0.00012 0.00033 0.00021 2.89356 R2 2.06998 0.00001 0.00002 0.00002 0.00004 2.07002 R3 2.06960 0.00000 -0.00003 0.00001 -0.00002 2.06958 R4 2.06738 -0.00003 0.00002 -0.00008 -0.00006 2.06731 R5 2.90754 0.00021 -0.00029 0.00124 0.00095 2.90849 R6 2.08108 -0.00004 -0.00018 -0.00006 -0.00024 2.08085 R7 2.07175 0.00002 -0.00003 0.00013 0.00009 2.07184 R8 2.90820 -0.00011 -0.00040 0.00068 0.00028 2.90848 R9 2.88442 0.00007 -0.00018 0.00069 0.00051 2.88493 R10 3.85654 0.00014 -0.00047 0.00005 -0.00042 3.85612 R11 2.89344 -0.00003 -0.00019 0.00030 0.00011 2.89355 R12 2.08110 -0.00004 -0.00008 -0.00015 -0.00023 2.08087 R13 2.07182 -0.00002 0.00000 -0.00001 -0.00001 2.07180 R14 2.06997 0.00000 -0.00002 0.00007 0.00005 2.07003 R15 2.06724 0.00005 -0.00002 0.00010 0.00009 2.06733 R16 2.06963 -0.00001 0.00002 -0.00009 -0.00007 2.06956 R17 2.06370 0.00001 -0.00003 0.00007 0.00004 2.06374 R18 2.06379 -0.00002 -0.00001 0.00000 -0.00001 2.06377 R19 2.07734 -0.00001 -0.00009 -0.00006 -0.00015 2.07719 A1 1.91829 0.00000 0.00030 -0.00022 0.00008 1.91838 A2 1.95736 -0.00001 0.00011 -0.00036 -0.00025 1.95711 A3 1.93474 0.00003 -0.00024 0.00053 0.00029 1.93503 A4 1.87438 0.00000 -0.00005 0.00000 -0.00005 1.87433 A5 1.88799 -0.00001 -0.00014 0.00018 0.00003 1.88802 A6 1.88873 -0.00001 0.00001 -0.00012 -0.00011 1.88862 A7 2.04558 0.00008 -0.00014 0.00029 0.00016 2.04574 A8 1.90442 -0.00005 0.00035 -0.00057 -0.00021 1.90421 A9 1.90907 -0.00001 -0.00001 0.00011 0.00010 1.90917 A10 1.85445 -0.00002 -0.00052 0.00020 -0.00032 1.85412 A11 1.88641 -0.00004 0.00017 -0.00017 0.00000 1.88641 A12 1.85434 0.00002 0.00016 0.00013 0.00029 1.85462 A13 1.91720 -0.00002 0.00012 -0.00061 -0.00049 1.91671 A14 1.97705 -0.00003 0.00009 -0.00048 -0.00039 1.97666 A15 1.86353 0.00011 0.00034 0.00074 0.00108 1.86461 A16 1.97733 0.00002 -0.00025 -0.00013 -0.00037 1.97696 A17 1.86443 -0.00010 -0.00030 0.00010 -0.00020 1.86423 A18 1.85608 0.00002 -0.00001 0.00053 0.00052 1.85660 A19 2.04659 -0.00025 0.00005 -0.00082 -0.00077 2.04582 A20 1.85419 0.00007 -0.00048 0.00064 0.00016 1.85435 A21 1.88647 0.00005 -0.00002 -0.00017 -0.00019 1.88628 A22 1.90377 0.00010 0.00045 0.00020 0.00064 1.90441 A23 1.90898 0.00007 -0.00017 0.00001 -0.00016 1.90883 A24 1.85418 -0.00002 0.00019 0.00024 0.00044 1.85462 A25 1.91802 0.00002 -0.00004 0.00040 0.00036 1.91838 A26 1.93493 0.00000 -0.00014 0.00021 0.00007 1.93500 A27 1.95751 -0.00004 0.00008 -0.00041 -0.00034 1.95717 A28 1.88829 -0.00002 0.00027 -0.00052 -0.00025 1.88805 A29 1.87420 0.00002 -0.00001 0.00011 0.00010 1.87430 A30 1.88855 0.00002 -0.00015 0.00019 0.00005 1.88860 A31 1.94817 0.00000 0.00013 -0.00005 0.00008 1.94826 A32 1.94823 -0.00003 0.00017 -0.00021 -0.00005 1.94818 A33 1.90591 0.00001 -0.00053 0.00036 -0.00017 1.90573 A34 1.88237 0.00002 -0.00032 0.00036 0.00004 1.88241 A35 1.88877 -0.00001 0.00040 -0.00045 -0.00006 1.88871 A36 1.88852 0.00002 0.00017 -0.00002 0.00015 1.88868 D1 3.08095 0.00001 -0.00009 0.00043 0.00033 3.08129 D2 -1.09489 0.00001 -0.00060 0.00045 -0.00015 -1.09504 D3 0.92683 0.00000 -0.00021 0.00034 0.00013 0.92696 D4 -1.11854 0.00000 0.00012 0.00005 0.00016 -1.11837 D5 0.98881 0.00000 -0.00039 0.00006 -0.00032 0.98849 D6 3.01053 -0.00001 0.00000 -0.00004 -0.00004 3.01049 D7 0.99469 0.00000 0.00004 0.00001 0.00006 0.99474 D8 3.10203 0.00000 -0.00046 0.00003 -0.00043 3.10160 D9 -1.15943 -0.00001 -0.00008 -0.00007 -0.00015 -1.15958 D10 -3.10857 -0.00001 -0.00055 -0.00311 -0.00366 -3.11223 D11 0.94405 0.00001 -0.00040 -0.00206 -0.00246 0.94159 D12 -1.09310 -0.00007 -0.00066 -0.00290 -0.00356 -1.09666 D13 1.04125 0.00001 -0.00051 -0.00272 -0.00324 1.03801 D14 -1.18931 0.00003 -0.00036 -0.00167 -0.00203 -1.19134 D15 3.05672 -0.00005 -0.00062 -0.00252 -0.00313 3.05359 D16 -0.94295 0.00001 -0.00052 -0.00289 -0.00341 -0.94636 D17 3.10967 0.00003 -0.00037 -0.00183 -0.00221 3.10746 D18 1.07252 -0.00005 -0.00063 -0.00268 -0.00331 1.06921 D19 3.11340 -0.00001 -0.00177 -0.00515 -0.00693 3.10648 D20 -1.03681 0.00001 -0.00154 -0.00494 -0.00648 -1.04328 D21 0.94711 0.00004 -0.00156 -0.00442 -0.00598 0.94113 D22 -0.93938 -0.00006 -0.00174 -0.00640 -0.00814 -0.94752 D23 1.19360 -0.00003 -0.00150 -0.00618 -0.00769 1.18591 D24 -3.10567 0.00000 -0.00153 -0.00567 -0.00720 -3.11286 D25 1.09850 -0.00008 -0.00207 -0.00577 -0.00784 1.09066 D26 -3.05171 -0.00006 -0.00184 -0.00555 -0.00739 -3.05910 D27 -1.06779 -0.00003 -0.00186 -0.00504 -0.00690 -1.07469 D28 -3.09600 -0.00006 -0.00039 0.00038 0.00000 -3.09600 D29 -0.98785 -0.00006 -0.00058 0.00066 0.00008 -0.98777 D30 1.09953 -0.00005 -0.00061 0.00074 0.00013 1.09966 D31 0.98830 -0.00002 -0.00043 0.00174 0.00131 0.98961 D32 3.09645 -0.00002 -0.00063 0.00202 0.00139 3.09783 D33 -1.09936 -0.00001 -0.00066 0.00209 0.00144 -1.09792 D34 -1.05448 0.00008 0.00007 0.00135 0.00143 -1.05305 D35 1.05367 0.00008 -0.00013 0.00163 0.00151 1.05518 D36 3.14105 0.00008 -0.00016 0.00171 0.00156 -3.14058 D37 -3.08352 0.00004 -0.00157 0.00414 0.00258 -3.08095 D38 -0.99694 0.00003 -0.00134 0.00389 0.00255 -0.99439 D39 1.11629 0.00003 -0.00158 0.00400 0.00242 1.11871 D40 1.09247 0.00004 -0.00132 0.00371 0.00239 1.09486 D41 -3.10413 0.00003 -0.00109 0.00346 0.00236 -3.10177 D42 -0.99091 0.00002 -0.00133 0.00357 0.00224 -0.98867 D43 -0.92864 -0.00003 -0.00170 0.00330 0.00160 -0.92704 D44 1.15794 -0.00004 -0.00148 0.00305 0.00157 1.15951 D45 -3.01202 -0.00004 -0.00172 0.00316 0.00144 -3.01058 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.013282 0.001800 NO RMS Displacement 0.003860 0.001200 NO Predicted change in Energy=-1.885717D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042970 0.065220 -0.000366 2 6 0 -0.014684 0.016588 1.529807 3 6 0 1.366766 0.009188 2.208328 4 6 0 1.197681 -0.083910 3.735279 5 6 0 2.474078 -0.151271 4.578394 6 1 0 2.216666 -0.276648 5.635724 7 1 0 3.096625 -0.998472 4.275932 8 1 0 3.073438 0.761381 4.493439 9 1 0 0.613772 0.800238 4.035046 10 1 0 0.570048 -0.955437 3.955517 11 6 0 2.259859 1.167100 1.769858 12 1 0 3.247898 1.110562 2.231626 13 1 0 2.396924 1.181721 0.686490 14 1 0 1.794092 2.116403 2.070071 15 35 0 2.308197 -1.700699 1.613419 16 1 0 -0.548600 0.893373 1.928156 17 1 0 -0.568722 -0.863776 1.876263 18 1 0 -1.077020 0.003801 -0.356577 19 1 0 0.383341 0.995058 -0.391612 20 1 0 0.515385 -0.773077 -0.427305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531207 0.000000 3 C 2.620844 1.539107 0.000000 4 C 3.939098 2.518737 1.539102 0.000000 5 C 5.229478 3.939035 2.620896 1.531199 0.000000 6 H 6.081804 4.682250 3.542749 2.164987 1.095412 7 H 5.410658 4.272212 2.877981 2.175941 1.093982 8 H 5.512796 4.344460 2.949619 2.192667 1.095164 9 H 4.154048 2.699127 2.128299 1.101148 2.159013 10 H 4.131167 2.677837 2.148937 1.096352 2.158700 11 C 3.106583 2.560244 1.526640 2.560493 3.109962 12 H 4.111489 3.511948 2.179960 2.809115 2.774588 13 H 2.769735 2.807949 2.179920 3.512139 4.114576 14 H 3.445121 2.823612 2.154548 2.823119 3.449117 15 Br 3.354215 2.889955 2.040570 2.889557 3.349525 16 H 2.158864 1.101136 2.128122 2.696344 4.153507 17 H 2.158978 1.096371 2.149057 2.680356 4.131320 18 H 1.095408 2.164986 3.542719 4.682440 6.081799 19 H 1.095177 2.192642 2.949365 4.342643 5.512369 20 H 1.093975 2.175967 2.878081 4.274059 5.411113 6 7 8 9 10 6 H 0.000000 7 H 1.773243 0.000000 8 H 1.765326 1.773395 0.000000 9 H 2.508211 3.075377 2.502317 0.000000 10 H 2.448510 2.547176 3.082821 1.758019 0.000000 11 C 4.126886 3.416180 2.871308 2.824051 3.483924 12 H 3.817810 2.941105 2.295247 3.207374 3.796187 13 H 5.162775 4.257572 3.889372 3.812871 4.311781 14 H 4.314990 4.032972 3.057045 2.643212 3.806493 15 Br 4.267931 2.864213 3.865481 3.871697 3.010315 16 H 4.770923 4.730623 4.440411 2.408063 2.963050 17 H 4.715575 4.383072 4.770332 2.971124 2.372445 18 H 6.843587 6.315378 6.428288 4.772781 4.714565 19 H 6.427059 5.755175 5.581662 4.436931 4.768314 20 H 6.316733 5.369734 5.754296 4.732608 4.386955 11 12 13 14 15 11 C 0.000000 12 H 1.092085 0.000000 13 H 1.092102 1.765408 0.000000 14 H 1.099201 1.775210 1.775200 0.000000 15 Br 2.872470 3.027938 3.029095 3.878544 0.000000 16 H 2.826203 3.814795 3.209516 2.646535 3.871635 17 H 3.483769 4.311715 3.794032 3.808138 3.007688 18 H 4.124288 5.160294 3.813630 4.312192 4.271522 19 H 2.867555 3.885924 2.291651 3.050823 3.871992 20 H 3.411012 4.252604 2.932911 4.027540 2.870402 16 17 18 19 20 16 H 0.000000 17 H 1.758030 0.000000 18 H 2.508101 2.448802 0.000000 19 H 2.502034 3.083009 1.765353 0.000000 20 H 3.075276 2.547537 1.773217 1.773418 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.618004 0.739356 -0.125048 2 6 0 1.263806 1.152827 -0.707957 3 6 0 0.003154 0.693354 0.046027 4 6 0 -1.254906 1.163586 -0.705639 5 6 0 -2.611450 0.755195 -0.124624 6 1 0 -3.417526 1.097734 -0.782527 7 1 0 -2.684628 -0.332489 -0.033050 8 1 0 -2.786358 1.194331 0.863278 9 1 0 -1.196399 2.262402 -0.746954 10 1 0 -1.182873 0.813128 -1.741968 11 6 0 0.006446 1.086139 1.521269 12 1 0 -0.876873 0.708131 2.040409 13 1 0 0.888523 0.701977 2.038035 14 1 0 0.010398 2.182266 1.603321 15 35 0 -0.006061 -1.346527 -0.006168 16 1 0 1.211630 2.251768 -0.753871 17 1 0 1.189526 0.798431 -1.742807 18 1 0 3.426022 1.074435 -0.784402 19 1 0 2.795289 1.181893 0.860926 20 1 0 2.685081 -0.348299 -0.028669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7510704 1.5577406 1.0297040 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 550.1202070338 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379064/Gau-22680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000055 -0.000207 0.004174 Ang= -0.48 deg. Keep R1 ints in memory in canonical form, NReq=59256108. 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) = -2808.19562009 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0065 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 0.000019883 -0.000006672 0.000021823 2 6 0.000017135 0.000002313 0.000028130 3 6 -0.000035385 0.000061973 0.000020400 4 6 0.000007595 -0.000021742 -0.000014028 5 6 0.000011121 0.000030986 -0.000004818 6 1 -0.000010942 0.000008716 -0.000012529 7 1 -0.000022902 0.000014344 0.000009029 8 1 0.000020010 0.000021468 -0.000011551 9 1 -0.000000153 0.000008843 0.000000494 10 1 -0.000001842 -0.000005790 -0.000025007 11 6 -0.000017153 -0.000029752 0.000047102 12 1 0.000001068 -0.000019971 0.000028608 13 1 0.000007099 -0.000026460 0.000014635 14 1 -0.000004445 0.000021372 -0.000006445 15 35 -0.000016018 -0.000086665 -0.000108332 16 1 -0.000017532 0.000022664 -0.000003771 17 1 0.000029476 0.000023116 -0.000000479 18 1 0.000009908 -0.000004137 0.000011523 19 1 -0.000004082 0.000002297 -0.000009112 20 1 0.000007160 -0.000016902 0.000014327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108332 RMS 0.000026136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106379 RMS 0.000032587 Search for a local minimum. Step number 9 out of a maximum of 110 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 4 5 6 7 8 9 DE= -6.25D-07 DEPred=-1.89D-06 R= 3.32D-01 Trust test= 3.32D-01 RLast= 2.47D-02 DXMaxT set to 8.68D-01 ITU= 0 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00267 0.00297 0.00333 0.00452 0.00573 Eigenvalues --- 0.02721 0.03309 0.03689 0.04700 0.04759 Eigenvalues --- 0.05345 0.05395 0.05407 0.05577 0.05620 Eigenvalues --- 0.05650 0.07305 0.08077 0.09093 0.09181 Eigenvalues --- 0.12587 0.12738 0.15216 0.15712 0.15976 Eigenvalues --- 0.16000 0.16001 0.16006 0.16025 0.16203 Eigenvalues --- 0.16313 0.17729 0.19022 0.19768 0.22904 Eigenvalues --- 0.23701 0.28384 0.28647 0.29374 0.29871 Eigenvalues --- 0.33652 0.33847 0.33930 0.33984 0.34001 Eigenvalues --- 0.34074 0.34133 0.34137 0.34168 0.34228 Eigenvalues --- 0.34351 0.34515 0.34617 0.36591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.87948270D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60167 0.41003 0.00457 -0.00895 -0.00732 Iteration 1 RMS(Cart)= 0.00222889 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89356 -0.00004 -0.00008 0.00005 -0.00003 2.89353 R2 2.07002 -0.00001 -0.00002 0.00000 -0.00002 2.07000 R3 2.06958 0.00000 0.00001 -0.00001 0.00001 2.06959 R4 2.06731 0.00001 0.00002 -0.00003 -0.00001 2.06730 R5 2.90849 -0.00008 -0.00041 0.00027 -0.00014 2.90835 R6 2.08085 0.00002 0.00014 -0.00009 0.00005 2.08090 R7 2.07184 -0.00003 -0.00004 -0.00001 -0.00005 2.07179 R8 2.90848 -0.00006 -0.00014 -0.00015 -0.00029 2.90819 R9 2.88493 -0.00007 -0.00023 0.00006 -0.00017 2.88476 R10 3.85612 0.00010 0.00035 0.00020 0.00055 3.85667 R11 2.89355 -0.00001 -0.00004 -0.00001 -0.00004 2.89350 R12 2.08087 0.00001 0.00012 -0.00010 0.00002 2.08089 R13 2.07180 0.00000 0.00000 -0.00002 -0.00002 2.07179 R14 2.07003 -0.00001 -0.00003 0.00000 -0.00003 2.07000 R15 2.06733 -0.00003 -0.00003 0.00001 -0.00002 2.06731 R16 2.06956 0.00003 0.00003 0.00002 0.00005 2.06961 R17 2.06374 0.00001 -0.00001 0.00003 0.00002 2.06376 R18 2.06377 -0.00002 0.00000 -0.00005 -0.00004 2.06373 R19 2.07719 0.00002 0.00009 -0.00003 0.00006 2.07725 A1 1.91838 -0.00001 -0.00009 0.00003 -0.00006 1.91831 A2 1.95711 0.00002 0.00010 -0.00002 0.00008 1.95719 A3 1.93503 -0.00003 -0.00009 0.00001 -0.00008 1.93495 A4 1.87433 0.00000 0.00003 -0.00003 0.00000 1.87433 A5 1.88802 0.00001 0.00001 0.00002 0.00003 1.88805 A6 1.88862 0.00001 0.00005 -0.00001 0.00004 1.88866 A7 2.04574 -0.00006 -0.00003 0.00001 -0.00003 2.04572 A8 1.90421 0.00002 0.00003 0.00002 0.00005 1.90426 A9 1.90917 0.00002 -0.00004 -0.00006 -0.00011 1.90907 A10 1.85412 0.00004 0.00023 0.00004 0.00027 1.85439 A11 1.88641 0.00000 -0.00003 -0.00018 -0.00022 1.88620 A12 1.85462 -0.00001 -0.00016 0.00020 0.00004 1.85467 A13 1.91671 0.00001 0.00022 -0.00018 0.00004 1.91675 A14 1.97666 0.00008 0.00021 0.00005 0.00026 1.97692 A15 1.86461 -0.00008 -0.00050 0.00030 -0.00020 1.86441 A16 1.97696 -0.00011 0.00021 -0.00049 -0.00028 1.97668 A17 1.86423 0.00008 0.00004 0.00008 0.00012 1.86435 A18 1.85660 0.00001 -0.00024 0.00031 0.00006 1.85666 A19 2.04582 -0.00002 0.00027 -0.00055 -0.00029 2.04553 A20 1.85435 0.00001 0.00004 -0.00003 0.00001 1.85436 A21 1.88628 -0.00001 0.00006 -0.00009 -0.00003 1.88625 A22 1.90441 -0.00002 -0.00030 0.00019 -0.00011 1.90430 A23 1.90883 0.00004 0.00009 0.00024 0.00033 1.90915 A24 1.85462 0.00000 -0.00021 0.00032 0.00011 1.85473 A25 1.91838 -0.00002 -0.00017 0.00013 -0.00004 1.91834 A26 1.93500 0.00000 -0.00002 -0.00001 -0.00004 1.93496 A27 1.95717 0.00000 0.00014 -0.00017 -0.00003 1.95714 A28 1.88805 0.00001 0.00007 -0.00008 -0.00001 1.88804 A29 1.87430 0.00001 -0.00003 0.00010 0.00007 1.87437 A30 1.88860 0.00000 0.00001 0.00004 0.00005 1.88865 A31 1.94826 -0.00004 -0.00007 -0.00011 -0.00017 1.94808 A32 1.94818 -0.00001 -0.00001 -0.00006 -0.00007 1.94811 A33 1.90573 0.00002 0.00016 -0.00002 0.00014 1.90587 A34 1.88241 0.00002 0.00004 0.00005 0.00008 1.88249 A35 1.88871 0.00001 -0.00004 0.00000 -0.00003 1.88868 A36 1.88868 0.00001 -0.00009 0.00015 0.00007 1.88874 D1 3.08129 -0.00003 -0.00014 -0.00057 -0.00071 3.08058 D2 -1.09504 -0.00001 0.00017 -0.00049 -0.00033 -1.09537 D3 0.92696 0.00001 -0.00003 -0.00027 -0.00031 0.92665 D4 -1.11837 -0.00002 -0.00010 -0.00060 -0.00070 -1.11907 D5 0.98849 0.00000 0.00020 -0.00052 -0.00032 0.98817 D6 3.01049 0.00001 0.00000 -0.00030 -0.00030 3.01019 D7 0.99474 -0.00002 -0.00003 -0.00062 -0.00065 0.99409 D8 3.10160 0.00000 0.00027 -0.00055 -0.00027 3.10133 D9 -1.15958 0.00002 0.00007 -0.00032 -0.00025 -1.15983 D10 -3.11223 -0.00002 0.00181 0.00014 0.00196 -3.11028 D11 0.94159 0.00005 0.00119 0.00091 0.00210 0.94369 D12 -1.09666 0.00004 0.00169 0.00031 0.00201 -1.09465 D13 1.03801 -0.00003 0.00162 0.00008 0.00169 1.03971 D14 -1.19134 0.00003 0.00100 0.00084 0.00184 -1.18951 D15 3.05359 0.00003 0.00150 0.00025 0.00174 3.05533 D16 -0.94636 -0.00004 0.00170 -0.00009 0.00161 -0.94475 D17 3.10746 0.00002 0.00108 0.00068 0.00176 3.10922 D18 1.06921 0.00002 0.00158 0.00008 0.00166 1.07088 D19 3.10648 0.00002 0.00276 0.00113 0.00389 3.11037 D20 -1.04328 -0.00002 0.00258 0.00098 0.00356 -1.03972 D21 0.94113 -0.00002 0.00239 0.00130 0.00369 0.94482 D22 -0.94752 0.00006 0.00338 0.00066 0.00405 -0.94347 D23 1.18591 0.00002 0.00320 0.00052 0.00372 1.18963 D24 -3.11286 0.00002 0.00301 0.00083 0.00384 -3.10902 D25 1.09066 0.00006 0.00322 0.00082 0.00404 1.09470 D26 -3.05910 0.00003 0.00304 0.00068 0.00372 -3.05538 D27 -1.07469 0.00003 0.00285 0.00099 0.00384 -1.07085 D28 -3.09600 0.00001 0.00011 -0.00162 -0.00151 -3.09751 D29 -0.98777 0.00000 0.00010 -0.00168 -0.00157 -0.98935 D30 1.09966 0.00001 0.00009 -0.00154 -0.00145 1.09821 D31 0.98961 0.00001 -0.00054 -0.00100 -0.00154 0.98807 D32 3.09783 0.00000 -0.00055 -0.00106 -0.00160 3.09623 D33 -1.09792 0.00001 -0.00056 -0.00092 -0.00148 -1.09940 D34 -1.05305 -0.00004 -0.00054 -0.00103 -0.00157 -1.05462 D35 1.05518 -0.00005 -0.00055 -0.00109 -0.00163 1.05354 D36 -3.14058 -0.00004 -0.00056 -0.00095 -0.00151 3.14110 D37 -3.08095 -0.00001 -0.00076 0.00061 -0.00014 -3.08109 D38 -0.99439 -0.00001 -0.00079 0.00059 -0.00020 -0.99460 D39 1.11871 -0.00001 -0.00070 0.00051 -0.00019 1.11852 D40 1.09486 0.00001 -0.00076 0.00090 0.00014 1.09500 D41 -3.10177 0.00001 -0.00080 0.00087 0.00007 -3.10169 D42 -0.98867 0.00001 -0.00070 0.00080 0.00009 -0.98857 D43 -0.92704 -0.00001 -0.00040 0.00027 -0.00012 -0.92717 D44 1.15951 -0.00001 -0.00043 0.00025 -0.00018 1.15933 D45 -3.01058 -0.00001 -0.00034 0.00017 -0.00017 -3.01074 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006988 0.001800 NO RMS Displacement 0.002229 0.001200 NO Predicted change in Energy=-6.876227D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043289 0.065201 -0.000366 2 6 0 -0.014975 0.017852 1.529830 3 6 0 1.366462 0.008688 2.208191 4 6 0 1.197502 -0.085610 3.734928 5 6 0 2.474225 -0.149482 4.577779 6 1 0 2.217331 -0.275979 5.635088 7 1 0 3.099159 -0.994775 4.274934 8 1 0 3.070882 0.764983 4.492976 9 1 0 0.611178 0.796819 4.035088 10 1 0 0.572307 -0.959006 3.954650 11 6 0 2.260654 1.166150 1.771083 12 1 0 3.248064 1.108814 2.234119 13 1 0 2.399034 1.180837 0.687906 14 1 0 1.795173 2.115738 2.070953 15 35 0 2.306249 -1.701763 1.611300 16 1 0 -0.547706 0.895692 1.927516 17 1 0 -0.570148 -0.861498 1.876960 18 1 0 -1.077429 0.004505 -0.356405 19 1 0 0.383923 0.994250 -0.392512 20 1 0 0.514177 -0.774074 -0.426532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531190 0.000000 3 C 2.620747 1.539034 0.000000 4 C 3.938874 2.518583 1.538950 0.000000 5 C 5.229090 3.938796 2.620517 1.531176 0.000000 6 H 6.081542 4.682165 3.542406 2.164926 1.095398 7 H 5.410797 4.273036 2.877604 2.175888 1.093973 8 H 5.511613 4.342920 2.949114 2.192646 1.095189 9 H 4.153129 2.697254 2.128182 1.101160 2.158922 10 H 4.131600 2.679348 2.148776 1.096344 2.158914 11 C 3.107776 2.560327 1.526551 2.560054 3.107096 12 H 4.112792 3.511929 2.179765 2.807825 2.770358 13 H 2.771878 2.808702 2.179771 3.511681 4.111753 14 H 3.446014 2.823221 2.154596 2.823465 3.446232 15 Br 3.352604 2.889946 2.040862 2.889821 3.352281 16 H 2.158907 1.101163 2.128284 2.697303 4.153114 17 H 2.158867 1.096345 2.148813 2.679297 4.131537 18 H 1.095396 2.164918 3.542565 4.682140 6.081458 19 H 1.095181 2.192686 2.949639 4.343244 5.511922 20 H 1.093969 2.175890 2.877650 4.273015 5.410641 6 7 8 9 10 6 H 0.000000 7 H 1.773219 0.000000 8 H 1.765382 1.773440 0.000000 9 H 2.508112 3.075286 2.502163 0.000000 10 H 2.448776 2.547321 3.082988 1.758097 0.000000 11 C 4.124579 3.412031 2.868119 2.825402 3.483500 12 H 3.814008 2.934653 2.291735 3.208426 3.794178 13 H 5.160420 4.253261 3.886241 3.814122 4.311320 14 H 4.312956 4.029045 3.052567 2.645603 3.807594 15 Br 4.269852 2.867662 3.869568 3.871811 3.008244 16 H 4.771199 4.731159 4.437663 2.407208 2.967088 17 H 4.715549 4.385414 4.769285 2.966996 2.373080 18 H 6.843399 6.315991 6.426765 4.771202 4.715419 19 H 6.427039 5.754458 5.580350 4.437822 4.769541 20 H 6.316017 5.369788 5.753868 4.731085 4.385469 11 12 13 14 15 11 C 0.000000 12 H 1.092093 0.000000 13 H 1.092079 1.765449 0.000000 14 H 1.099233 1.775222 1.775249 0.000000 15 Br 2.872722 3.028904 3.028307 3.878890 0.000000 16 H 2.825687 3.814092 3.209551 2.645406 3.871927 17 H 3.483677 4.311431 3.794868 3.807402 3.008368 18 H 4.125339 5.161414 3.815775 4.312913 4.269951 19 H 2.869288 3.887881 2.294078 3.052544 3.870282 20 H 3.412354 4.254229 2.935359 4.028572 2.867906 16 17 18 19 20 16 H 0.000000 17 H 1.758060 0.000000 18 H 2.508209 2.448513 0.000000 19 H 2.502034 3.082946 1.765347 0.000000 20 H 3.075265 2.547445 1.773221 1.773441 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.614776 0.747842 -0.124078 2 6 0 1.259561 1.157800 -0.707059 3 6 0 0.000103 0.693313 0.045697 4 6 0 -1.259022 1.158074 -0.707274 5 6 0 -2.614314 0.748408 -0.124300 6 1 0 -3.421452 1.086877 -0.782983 7 1 0 -2.684865 -0.339136 -0.029172 8 1 0 -2.789774 1.190382 0.862265 9 1 0 -1.203186 2.256905 -0.752072 10 1 0 -1.186249 0.804400 -1.742449 11 6 0 -0.000206 1.086445 1.520759 12 1 0 -0.883401 0.705995 2.038343 13 1 0 0.882048 0.704816 2.039047 14 1 0 0.000457 2.182620 1.602698 15 35 0 -0.000208 -1.346891 -0.006135 16 1 0 1.204022 2.256647 -0.751898 17 1 0 1.186831 0.804178 -1.742257 18 1 0 3.421947 1.085768 -0.782997 19 1 0 2.790576 1.190130 0.862278 20 1 0 2.684923 -0.339689 -0.028557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7505419 1.5579980 1.0295772 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 550.1062942374 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379064/Gau-22680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000092 0.000220 -0.001795 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=59256108. 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) = -2808.19562063 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0065 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 0.000010627 0.000006410 0.000013103 2 6 0.000009723 -0.000014259 -0.000005106 3 6 -0.000031879 0.000067912 0.000001624 4 6 0.000004627 -0.000018537 0.000013125 5 6 -0.000005814 0.000004174 0.000006833 6 1 0.000000423 0.000003080 -0.000003786 7 1 -0.000007176 -0.000004563 -0.000002914 8 1 0.000001949 -0.000003537 0.000010110 9 1 0.000001589 0.000004452 0.000002139 10 1 -0.000001924 0.000009881 0.000004169 11 6 -0.000004451 -0.000019632 -0.000013354 12 1 -0.000001069 -0.000012202 -0.000013628 13 1 -0.000000952 -0.000004715 -0.000009816 14 1 -0.000000735 -0.000002705 -0.000001558 15 35 0.000003386 -0.000024038 -0.000010719 16 1 0.000008187 0.000004723 0.000001185 17 1 0.000003483 0.000006896 0.000004303 18 1 0.000002156 0.000000801 0.000002531 19 1 0.000008892 0.000004986 -0.000003203 20 1 -0.000001043 -0.000009126 0.000004963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067912 RMS 0.000012545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047861 RMS 0.000011779 Search for a local minimum. Step number 10 out of a maximum of 110 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 4 5 6 7 8 9 10 DE= -5.41D-07 DEPred=-6.88D-07 R= 7.87D-01 Trust test= 7.87D-01 RLast= 1.36D-02 DXMaxT set to 8.68D-01 ITU= 0 0 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00267 0.00291 0.00333 0.00496 0.00576 Eigenvalues --- 0.03096 0.03371 0.03899 0.04685 0.04737 Eigenvalues --- 0.05353 0.05400 0.05406 0.05581 0.05639 Eigenvalues --- 0.05646 0.07310 0.08020 0.09131 0.09184 Eigenvalues --- 0.12679 0.12729 0.15316 0.15488 0.15922 Eigenvalues --- 0.16001 0.16002 0.16017 0.16033 0.16189 Eigenvalues --- 0.16277 0.17140 0.18985 0.21504 0.22616 Eigenvalues --- 0.23361 0.28622 0.28848 0.29313 0.30373 Eigenvalues --- 0.33637 0.33847 0.33935 0.33986 0.34007 Eigenvalues --- 0.34076 0.34136 0.34146 0.34167 0.34239 Eigenvalues --- 0.34333 0.34509 0.34737 0.36949 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.30259321D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.71041 0.15728 0.11752 0.01734 -0.00255 Iteration 1 RMS(Cart)= 0.00037469 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89353 -0.00002 -0.00003 -0.00002 -0.00004 2.89349 R2 2.07000 0.00000 0.00000 -0.00001 -0.00001 2.06999 R3 2.06959 0.00001 0.00000 0.00002 0.00002 2.06961 R4 2.06730 0.00001 0.00001 -0.00001 0.00001 2.06731 R5 2.90835 -0.00005 -0.00013 -0.00006 -0.00019 2.90817 R6 2.08090 0.00000 0.00003 -0.00001 0.00002 2.08091 R7 2.07179 0.00000 0.00000 -0.00001 -0.00002 2.07178 R8 2.90819 0.00003 -0.00001 0.00001 0.00000 2.90820 R9 2.88476 -0.00002 -0.00005 -0.00005 -0.00011 2.88466 R10 3.85667 0.00002 -0.00003 0.00035 0.00033 3.85700 R11 2.89350 0.00000 -0.00002 0.00000 -0.00001 2.89349 R12 2.08089 0.00000 0.00004 -0.00002 0.00002 2.08091 R13 2.07179 0.00000 0.00000 -0.00002 -0.00001 2.07178 R14 2.07000 0.00000 0.00000 -0.00001 -0.00001 2.06999 R15 2.06731 0.00000 0.00000 0.00000 0.00000 2.06731 R16 2.06961 0.00000 0.00000 0.00000 0.00000 2.06961 R17 2.06376 -0.00001 -0.00001 -0.00001 -0.00002 2.06374 R18 2.06373 0.00001 0.00001 0.00000 0.00001 2.06374 R19 2.07725 0.00000 0.00001 0.00001 0.00002 2.07727 A1 1.91831 0.00000 -0.00001 0.00000 -0.00001 1.91830 A2 1.95719 0.00000 0.00002 0.00000 0.00002 1.95721 A3 1.93495 -0.00001 -0.00002 -0.00004 -0.00006 1.93489 A4 1.87433 0.00000 0.00001 0.00002 0.00003 1.87436 A5 1.88805 0.00000 -0.00001 0.00002 0.00001 1.88805 A6 1.88866 0.00000 0.00001 0.00001 0.00002 1.88868 A7 2.04572 -0.00004 -0.00001 -0.00013 -0.00014 2.04557 A8 1.90426 0.00002 0.00001 0.00001 0.00002 1.90428 A9 1.90907 0.00002 0.00001 0.00006 0.00007 1.90914 A10 1.85439 0.00001 -0.00001 0.00002 0.00001 1.85441 A11 1.88620 0.00001 0.00005 -0.00004 0.00001 1.88621 A12 1.85467 -0.00001 -0.00007 0.00010 0.00003 1.85470 A13 1.91675 0.00000 0.00008 0.00001 0.00009 1.91684 A14 1.97692 -0.00003 0.00002 -0.00009 -0.00007 1.97685 A15 1.86441 0.00000 -0.00011 -0.00005 -0.00015 1.86425 A16 1.97668 0.00004 0.00015 0.00008 0.00023 1.97691 A17 1.86435 -0.00001 -0.00006 0.00002 -0.00004 1.86431 A18 1.85666 0.00000 -0.00011 0.00003 -0.00008 1.85658 A19 2.04553 0.00002 0.00016 -0.00008 0.00007 2.04561 A20 1.85436 0.00000 0.00001 0.00004 0.00004 1.85440 A21 1.88625 -0.00001 0.00002 -0.00006 -0.00004 1.88620 A22 1.90430 -0.00001 -0.00004 0.00002 -0.00002 1.90428 A23 1.90915 -0.00001 -0.00007 0.00004 -0.00003 1.90913 A24 1.85473 0.00000 -0.00010 0.00006 -0.00004 1.85469 A25 1.91834 0.00000 -0.00006 0.00002 -0.00003 1.91831 A26 1.93496 -0.00001 -0.00001 -0.00005 -0.00006 1.93490 A27 1.95714 0.00001 0.00007 0.00001 0.00008 1.95722 A28 1.88804 0.00000 0.00004 -0.00004 0.00000 1.88804 A29 1.87437 -0.00001 -0.00003 0.00000 -0.00002 1.87434 A30 1.88865 0.00000 -0.00002 0.00005 0.00004 1.88868 A31 1.94808 0.00000 0.00003 -0.00003 0.00000 1.94808 A32 1.94811 0.00000 0.00002 -0.00006 -0.00004 1.94807 A33 1.90587 -0.00001 0.00000 0.00000 0.00000 1.90587 A34 1.88249 0.00000 -0.00002 0.00003 0.00001 1.88250 A35 1.88868 0.00001 0.00001 0.00004 0.00005 1.88873 A36 1.88874 0.00000 -0.00004 0.00003 -0.00001 1.88873 D1 3.08058 0.00000 0.00013 0.00005 0.00018 3.08076 D2 -1.09537 -0.00001 0.00012 -0.00001 0.00012 -1.09525 D3 0.92665 0.00000 0.00006 0.00015 0.00021 0.92686 D4 -1.11907 0.00000 0.00015 0.00007 0.00022 -1.11885 D5 0.98817 0.00000 0.00014 0.00002 0.00016 0.98832 D6 3.01019 0.00001 0.00008 0.00017 0.00025 3.01044 D7 0.99409 0.00000 0.00016 0.00006 0.00022 0.99431 D8 3.10133 -0.00001 0.00016 0.00000 0.00015 3.10148 D9 -1.15983 0.00001 0.00009 0.00015 0.00024 -1.15959 D10 -3.11028 0.00001 0.00020 -0.00001 0.00019 -3.11009 D11 0.94369 -0.00002 -0.00008 -0.00005 -0.00013 0.94356 D12 -1.09465 0.00000 0.00011 0.00000 0.00011 -1.09455 D13 1.03971 0.00001 0.00020 0.00005 0.00024 1.03995 D14 -1.18951 -0.00001 -0.00009 0.00001 -0.00008 -1.18959 D15 3.05533 0.00001 0.00011 0.00005 0.00016 3.05549 D16 -0.94475 0.00001 0.00025 -0.00005 0.00020 -0.94455 D17 3.10922 -0.00002 -0.00003 -0.00010 -0.00013 3.10909 D18 1.07088 0.00000 0.00016 -0.00005 0.00011 1.07099 D19 3.11037 0.00000 -0.00042 0.00022 -0.00020 3.11017 D20 -1.03972 0.00000 -0.00036 0.00022 -0.00014 -1.03986 D21 0.94482 0.00000 -0.00046 0.00027 -0.00018 0.94463 D22 -0.94347 -0.00001 -0.00020 0.00016 -0.00004 -0.94351 D23 1.18963 -0.00001 -0.00015 0.00017 0.00002 1.18965 D24 -3.10902 -0.00001 -0.00024 0.00022 -0.00002 -3.10904 D25 1.09470 0.00000 -0.00030 0.00026 -0.00004 1.09466 D26 -3.05538 0.00001 -0.00024 0.00026 0.00002 -3.05536 D27 -1.07085 0.00000 -0.00034 0.00031 -0.00002 -1.07087 D28 -3.09751 0.00002 0.00047 0.00043 0.00090 -3.09661 D29 -0.98935 0.00001 0.00048 0.00041 0.00088 -0.98847 D30 1.09821 0.00001 0.00044 0.00041 0.00084 1.09905 D31 0.98807 0.00000 0.00021 0.00043 0.00064 0.98871 D32 3.09623 0.00000 0.00022 0.00040 0.00062 3.09685 D33 -1.09940 0.00000 0.00018 0.00041 0.00059 -1.09881 D34 -1.05462 0.00000 0.00028 0.00034 0.00062 -1.05400 D35 1.05354 -0.00001 0.00028 0.00032 0.00060 1.05415 D36 3.14110 -0.00001 0.00024 0.00032 0.00056 -3.14152 D37 -3.08109 0.00000 -0.00025 0.00068 0.00043 -3.08066 D38 -0.99460 0.00000 -0.00024 0.00061 0.00037 -0.99422 D39 1.11852 0.00001 -0.00022 0.00065 0.00043 1.11896 D40 1.09500 0.00000 -0.00034 0.00067 0.00033 1.09533 D41 -3.10169 -0.00001 -0.00033 0.00061 0.00028 -3.10142 D42 -0.98857 0.00000 -0.00031 0.00065 0.00034 -0.98824 D43 -0.92717 0.00000 -0.00016 0.00057 0.00041 -0.92676 D44 1.15933 0.00000 -0.00015 0.00050 0.00035 1.15968 D45 -3.01074 0.00001 -0.00013 0.00054 0.00041 -3.01033 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001772 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-5.207144D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5312 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0954 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,20) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.539 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1012 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5389 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5266 -DE/DX = 0.0 ! ! R10 R(3,15) 2.0409 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5312 -DE/DX = 0.0 ! ! R12 R(4,9) 1.1012 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0963 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0954 -DE/DX = 0.0 ! ! R15 R(5,7) 1.094 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0952 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0921 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0921 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0992 -DE/DX = 0.0 ! ! A1 A(2,1,18) 109.9113 -DE/DX = 0.0 ! ! A2 A(2,1,19) 112.1388 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.8645 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.3911 -DE/DX = 0.0 ! ! A5 A(18,1,20) 108.1771 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.2124 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.2109 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.1061 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.3816 -DE/DX = 0.0 ! ! A10 A(3,2,16) 106.249 -DE/DX = 0.0 ! ! A11 A(3,2,17) 108.0711 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.2646 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.8215 -DE/DX = 0.0 ! ! A14 A(2,3,11) 113.2694 -DE/DX = 0.0 ! ! A15 A(2,3,15) 106.8226 -DE/DX = 0.0 ! ! A16 A(4,3,11) 113.2556 -DE/DX = 0.0 ! ! A17 A(4,3,15) 106.8191 -DE/DX = 0.0 ! ! A18 A(11,3,15) 106.3788 -DE/DX = 0.0 ! ! A19 A(3,4,5) 117.2004 -DE/DX = 0.0 ! ! A20 A(3,4,9) 106.247 -DE/DX = 0.0 ! ! A21 A(3,4,10) 108.074 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.1084 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.3864 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.2682 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.9128 -DE/DX = 0.0 ! ! A26 A(4,5,7) 110.8651 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.1361 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.1765 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.3934 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.2114 -DE/DX = 0.0 ! ! A31 A(3,11,12) 111.617 -DE/DX = 0.0 ! ! A32 A(3,11,13) 111.6184 -DE/DX = 0.0 ! ! A33 A(3,11,14) 109.1984 -DE/DX = 0.0 ! ! A34 A(12,11,13) 107.8588 -DE/DX = 0.0 ! ! A35 A(12,11,14) 108.2135 -DE/DX = 0.0 ! ! A36 A(13,11,14) 108.2169 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 176.504 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -62.76 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 53.0934 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -64.1182 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) 56.6178 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 172.4712 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 56.9572 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) 177.6932 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) -66.4534 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.2058 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 54.0696 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) -62.7189 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 59.5708 -DE/DX = 0.0 ! ! D14 D(16,2,3,11) -68.1537 -DE/DX = 0.0 ! ! D15 D(16,2,3,15) 175.0577 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -54.1302 -DE/DX = 0.0 ! ! D17 D(17,2,3,11) 178.1453 -DE/DX = 0.0 ! ! D18 D(17,2,3,15) 61.3567 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.2108 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -59.5714 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 54.134 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) -54.057 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) 68.1608 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -178.1338 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) 62.7217 -DE/DX = 0.0 ! ! D26 D(15,3,4,9) -175.0605 -DE/DX = 0.0 ! ! D27 D(15,3,4,10) -61.3551 -DE/DX = 0.0 ! ! D28 D(2,3,11,12) -177.4743 -DE/DX = 0.0 ! ! D29 D(2,3,11,13) -56.6855 -DE/DX = 0.0 ! ! D30 D(2,3,11,14) 62.9227 -DE/DX = 0.0 ! ! D31 D(4,3,11,12) 56.6121 -DE/DX = 0.0 ! ! D32 D(4,3,11,13) 177.4009 -DE/DX = 0.0 ! ! D33 D(4,3,11,14) -62.9909 -DE/DX = 0.0 ! ! D34 D(15,3,11,12) -60.4251 -DE/DX = 0.0 ! ! D35 D(15,3,11,13) 60.3636 -DE/DX = 0.0 ! ! D36 D(15,3,11,14) -180.0281 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -176.5334 -DE/DX = 0.0 ! ! D38 D(3,4,5,7) -56.9861 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 64.0866 -DE/DX = 0.0 ! ! D40 D(9,4,5,6) 62.7388 -DE/DX = 0.0 ! ! D41 D(9,4,5,7) -177.7139 -DE/DX = 0.0 ! ! D42 D(9,4,5,8) -56.6412 -DE/DX = 0.0 ! ! D43 D(10,4,5,6) -53.1228 -DE/DX = 0.0 ! ! D44 D(10,4,5,7) 66.4245 -DE/DX = 0.0 ! ! D45 D(10,4,5,8) -172.5027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043289 0.065201 -0.000366 2 6 0 -0.014975 0.017852 1.529830 3 6 0 1.366462 0.008688 2.208191 4 6 0 1.197502 -0.085610 3.734928 5 6 0 2.474225 -0.149482 4.577779 6 1 0 2.217331 -0.275979 5.635088 7 1 0 3.099159 -0.994775 4.274934 8 1 0 3.070882 0.764983 4.492976 9 1 0 0.611178 0.796819 4.035088 10 1 0 0.572307 -0.959006 3.954650 11 6 0 2.260654 1.166150 1.771083 12 1 0 3.248064 1.108814 2.234119 13 1 0 2.399034 1.180837 0.687906 14 1 0 1.795173 2.115738 2.070953 15 35 0 2.306249 -1.701763 1.611300 16 1 0 -0.547706 0.895692 1.927516 17 1 0 -0.570148 -0.861498 1.876960 18 1 0 -1.077429 0.004505 -0.356405 19 1 0 0.383923 0.994250 -0.392512 20 1 0 0.514177 -0.774074 -0.426532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531190 0.000000 3 C 2.620747 1.539034 0.000000 4 C 3.938874 2.518583 1.538950 0.000000 5 C 5.229090 3.938796 2.620517 1.531176 0.000000 6 H 6.081542 4.682165 3.542406 2.164926 1.095398 7 H 5.410797 4.273036 2.877604 2.175888 1.093973 8 H 5.511613 4.342920 2.949114 2.192646 1.095189 9 H 4.153129 2.697254 2.128182 1.101160 2.158922 10 H 4.131600 2.679348 2.148776 1.096344 2.158914 11 C 3.107776 2.560327 1.526551 2.560054 3.107096 12 H 4.112792 3.511929 2.179765 2.807825 2.770358 13 H 2.771878 2.808702 2.179771 3.511681 4.111753 14 H 3.446014 2.823221 2.154596 2.823465 3.446232 15 Br 3.352604 2.889946 2.040862 2.889821 3.352281 16 H 2.158907 1.101163 2.128284 2.697303 4.153114 17 H 2.158867 1.096345 2.148813 2.679297 4.131537 18 H 1.095396 2.164918 3.542565 4.682140 6.081458 19 H 1.095181 2.192686 2.949639 4.343244 5.511922 20 H 1.093969 2.175890 2.877650 4.273015 5.410641 6 7 8 9 10 6 H 0.000000 7 H 1.773219 0.000000 8 H 1.765382 1.773440 0.000000 9 H 2.508112 3.075286 2.502163 0.000000 10 H 2.448776 2.547321 3.082988 1.758097 0.000000 11 C 4.124579 3.412031 2.868119 2.825402 3.483500 12 H 3.814008 2.934653 2.291735 3.208426 3.794178 13 H 5.160420 4.253261 3.886241 3.814122 4.311320 14 H 4.312956 4.029045 3.052567 2.645603 3.807594 15 Br 4.269852 2.867662 3.869568 3.871811 3.008244 16 H 4.771199 4.731159 4.437663 2.407208 2.967088 17 H 4.715549 4.385414 4.769285 2.966996 2.373080 18 H 6.843399 6.315991 6.426765 4.771202 4.715419 19 H 6.427039 5.754458 5.580350 4.437822 4.769541 20 H 6.316017 5.369788 5.753868 4.731085 4.385469 11 12 13 14 15 11 C 0.000000 12 H 1.092093 0.000000 13 H 1.092079 1.765449 0.000000 14 H 1.099233 1.775222 1.775249 0.000000 15 Br 2.872722 3.028904 3.028307 3.878890 0.000000 16 H 2.825687 3.814092 3.209551 2.645406 3.871927 17 H 3.483677 4.311431 3.794868 3.807402 3.008368 18 H 4.125339 5.161414 3.815775 4.312913 4.269951 19 H 2.869288 3.887881 2.294078 3.052544 3.870282 20 H 3.412354 4.254229 2.935359 4.028572 2.867906 16 17 18 19 20 16 H 0.000000 17 H 1.758060 0.000000 18 H 2.508209 2.448513 0.000000 19 H 2.502034 3.082946 1.765347 0.000000 20 H 3.075265 2.547445 1.773221 1.773441 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.614776 0.747842 -0.124078 2 6 0 1.259561 1.157800 -0.707059 3 6 0 0.000103 0.693313 0.045697 4 6 0 -1.259022 1.158074 -0.707274 5 6 0 -2.614314 0.748408 -0.124300 6 1 0 -3.421452 1.086877 -0.782983 7 1 0 -2.684865 -0.339136 -0.029172 8 1 0 -2.789774 1.190382 0.862265 9 1 0 -1.203186 2.256905 -0.752072 10 1 0 -1.186249 0.804400 -1.742449 11 6 0 -0.000206 1.086445 1.520759 12 1 0 -0.883401 0.705995 2.038343 13 1 0 0.882048 0.704816 2.039047 14 1 0 0.000457 2.182620 1.602698 15 35 0 -0.000208 -1.346891 -0.006135 16 1 0 1.204022 2.256647 -0.751898 17 1 0 1.186831 0.804178 -1.742257 18 1 0 3.421947 1.085768 -0.782997 19 1 0 2.790576 1.190130 0.862278 20 1 0 2.684923 -0.339689 -0.028557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7505419 1.5579980 1.0295772 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88270 -61.84428 -56.36425 -56.36071 -56.36058 Alpha occ. eigenvalues -- -10.25291 -10.19404 -10.19403 -10.18686 -10.17611 Alpha occ. eigenvalues -- -10.17610 -8.55423 -6.50684 -6.49550 -6.49546 Alpha occ. eigenvalues -- -2.62258 -2.61945 -2.61941 -2.61038 -2.61037 Alpha occ. eigenvalues -- -0.84311 -0.75854 -0.73487 -0.71390 -0.66461 Alpha occ. eigenvalues -- -0.60732 -0.53708 -0.47341 -0.47038 -0.44265 Alpha occ. eigenvalues -- -0.42845 -0.40514 -0.40171 -0.38425 -0.37279 Alpha occ. eigenvalues -- -0.35768 -0.34336 -0.33426 -0.33042 -0.31688 Alpha occ. eigenvalues -- -0.26152 -0.26134 Alpha virt. eigenvalues -- -0.00006 0.07633 0.11874 0.12385 0.12967 Alpha virt. eigenvalues -- 0.14452 0.15717 0.16099 0.16642 0.16882 Alpha virt. eigenvalues -- 0.17765 0.19314 0.20040 0.22111 0.22323 Alpha virt. eigenvalues -- 0.22598 0.22877 0.26168 0.27263 0.32919 Alpha virt. eigenvalues -- 0.42990 0.43455 0.45665 0.46347 0.46689 Alpha virt. eigenvalues -- 0.50667 0.52014 0.52740 0.53707 0.54143 Alpha virt. eigenvalues -- 0.57302 0.59292 0.62017 0.62022 0.65782 Alpha virt. eigenvalues -- 0.68138 0.69097 0.71533 0.74263 0.76028 Alpha virt. eigenvalues -- 0.82267 0.83400 0.86260 0.88064 0.88759 Alpha virt. eigenvalues -- 0.89362 0.90257 0.91148 0.91464 0.91499 Alpha virt. eigenvalues -- 0.93220 0.94085 0.95290 0.96408 0.97618 Alpha virt. eigenvalues -- 1.00745 1.01334 1.02846 1.04383 1.14837 Alpha virt. eigenvalues -- 1.33723 1.34253 1.41047 1.41885 1.54340 Alpha virt. eigenvalues -- 1.57154 1.57861 1.61522 1.68562 1.77223 Alpha virt. eigenvalues -- 1.77297 1.82086 1.89496 1.91058 1.93124 Alpha virt. eigenvalues -- 1.94814 1.96705 1.98461 2.01964 2.01973 Alpha virt. eigenvalues -- 2.09862 2.10789 2.18971 2.26480 2.28561 Alpha virt. eigenvalues -- 2.30457 2.32104 2.34086 2.35037 2.40908 Alpha virt. eigenvalues -- 2.48429 2.48815 2.59444 2.66791 2.76736 Alpha virt. eigenvalues -- 2.78017 4.09898 4.20764 4.26783 4.39342 Alpha virt. eigenvalues -- 4.42616 4.60579 8.70391 74.13207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087635 0.370133 -0.037449 0.003996 -0.000120 0.000001 2 C 0.370133 5.050737 0.371402 -0.053051 0.003997 -0.000093 3 C -0.037449 0.371402 4.902855 0.371388 -0.037465 0.004220 4 C 0.003996 -0.053051 0.371388 5.050781 0.370144 -0.027465 5 C -0.000120 0.003997 -0.037465 0.370144 5.087684 0.370229 6 H 0.000001 -0.000093 0.004220 -0.027465 0.370229 0.571370 7 H 0.000002 0.000185 -0.006071 -0.035438 0.377497 -0.027409 8 H 0.000001 0.000036 -0.005821 -0.033422 0.376134 -0.031118 9 H -0.000024 -0.004215 -0.036106 0.356097 -0.038430 -0.002040 10 H 0.000023 -0.005219 -0.036773 0.373190 -0.036818 -0.004019 11 C -0.004687 -0.057736 0.362998 -0.057764 -0.004709 0.000085 12 H 0.000103 0.004990 -0.027389 -0.006623 0.002720 -0.000070 13 H 0.002718 -0.006604 -0.027384 0.004992 0.000104 -0.000001 14 H -0.000211 -0.002840 -0.030841 -0.002833 -0.000211 -0.000017 15 Br -0.014233 -0.055135 0.257200 -0.055149 -0.014243 0.000226 16 H -0.038431 0.356095 -0.036098 -0.004213 -0.000024 -0.000003 17 H -0.036826 0.373190 -0.036772 -0.005219 0.000023 -0.000005 18 H 0.370243 -0.027462 0.004219 -0.000093 0.000001 0.000000 19 H 0.376136 -0.033413 -0.005814 0.000036 0.000001 0.000000 20 H 0.377495 -0.035442 -0.006072 0.000185 0.000002 0.000000 7 8 9 10 11 12 1 C 0.000002 0.000001 -0.000024 0.000023 -0.004687 0.000103 2 C 0.000185 0.000036 -0.004215 -0.005219 -0.057736 0.004990 3 C -0.006071 -0.005821 -0.036106 -0.036773 0.362998 -0.027389 4 C -0.035438 -0.033422 0.356097 0.373190 -0.057764 -0.006623 5 C 0.377497 0.376134 -0.038430 -0.036818 -0.004709 0.002720 6 H -0.027409 -0.031118 -0.002040 -0.004019 0.000085 -0.000070 7 H 0.530659 -0.029745 0.005003 -0.003175 -0.000699 0.000682 8 H -0.029745 0.572652 -0.004272 0.004822 0.002788 0.002480 9 H 0.005003 -0.004272 0.611669 -0.034504 -0.004700 0.000027 10 H -0.003175 0.004822 -0.034504 0.579666 0.005955 0.000002 11 C -0.000699 0.002788 -0.004700 0.005955 5.169950 0.372457 12 H 0.000682 0.002480 0.000027 0.000002 0.372457 0.539173 13 H -0.000033 -0.000067 -0.000114 -0.000154 0.372451 -0.027508 14 H 0.000032 0.000232 0.002895 -0.000094 0.352790 -0.028991 15 Br 0.015364 0.000119 0.005614 -0.002072 -0.062704 -0.001767 16 H -0.000006 0.000000 0.005250 -0.000152 -0.004698 -0.000114 17 H 0.000004 0.000003 -0.000152 0.006327 0.005953 -0.000154 18 H 0.000000 0.000000 -0.000003 -0.000005 0.000084 -0.000001 19 H 0.000000 0.000000 0.000000 0.000003 0.002795 -0.000066 20 H -0.000001 0.000000 -0.000006 0.000004 -0.000699 -0.000033 13 14 15 16 17 18 1 C 0.002718 -0.000211 -0.014233 -0.038431 -0.036826 0.370243 2 C -0.006604 -0.002840 -0.055135 0.356095 0.373190 -0.027462 3 C -0.027384 -0.030841 0.257200 -0.036098 -0.036772 0.004219 4 C 0.004992 -0.002833 -0.055149 -0.004213 -0.005219 -0.000093 5 C 0.000104 -0.000211 -0.014243 -0.000024 0.000023 0.000001 6 H -0.000001 -0.000017 0.000226 -0.000003 -0.000005 0.000000 7 H -0.000033 0.000032 0.015364 -0.000006 0.000004 0.000000 8 H -0.000067 0.000232 0.000119 0.000000 0.000003 0.000000 9 H -0.000114 0.002895 0.005614 0.005250 -0.000152 -0.000003 10 H -0.000154 -0.000094 -0.002072 -0.000152 0.006327 -0.000005 11 C 0.372451 0.352790 -0.062704 -0.004698 0.005953 0.000084 12 H -0.027508 -0.028991 -0.001767 -0.000114 -0.000154 -0.000001 13 H 0.539152 -0.028978 -0.001773 0.000027 0.000001 -0.000070 14 H -0.028978 0.584652 0.005573 0.002896 -0.000093 -0.000017 15 Br -0.001773 0.005573 35.094315 0.005612 -0.002070 0.000225 16 H 0.000027 0.002896 0.005612 0.611671 -0.034509 -0.002036 17 H 0.000001 -0.000093 -0.002070 -0.034509 0.579684 -0.004026 18 H -0.000070 -0.000017 0.000225 -0.002036 -0.004026 0.571362 19 H 0.002465 0.000232 0.000119 -0.004277 0.004822 -0.031128 20 H 0.000682 0.000032 0.015362 0.005003 -0.003171 -0.027409 19 20 1 C 0.376136 0.377495 2 C -0.033413 -0.035442 3 C -0.005814 -0.006072 4 C 0.000036 0.000185 5 C 0.000001 0.000002 6 H 0.000000 0.000000 7 H 0.000000 -0.000001 8 H 0.000000 0.000000 9 H 0.000000 -0.000006 10 H 0.000003 0.000004 11 C 0.002795 -0.000699 12 H -0.000066 -0.000033 13 H 0.002465 0.000682 14 H 0.000232 0.000032 15 Br 0.000119 0.015362 16 H -0.004277 0.005003 17 H 0.004822 -0.003171 18 H -0.031128 -0.027409 19 H 0.572653 -0.029740 20 H -0.029740 0.530667 Mulliken charges: 1 1 C -0.456507 2 C -0.249555 3 C 0.055773 4 C -0.249539 5 C -0.456518 6 H 0.146109 7 H 0.173147 8 H 0.145179 9 H 0.138009 10 H 0.152993 11 C -0.449909 12 H 0.170082 13 H 0.170093 14 H 0.145794 15 Br -0.190582 16 H 0.138007 17 H 0.152990 18 H 0.146116 19 H 0.145178 20 H 0.173140 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007927 2 C 0.041442 3 C 0.055773 4 C 0.041463 5 C 0.007917 11 C 0.036060 15 Br -0.190582 Electronic spatial extent (au): = 1277.0940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 2.3255 Z= 0.0190 Tot= 2.3255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4357 YY= -58.2610 ZZ= -57.6209 XY= 0.0001 XZ= -0.0005 YZ= 0.0885 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3369 YY= -0.4885 ZZ= 0.1516 XY= 0.0001 XZ= -0.0005 YZ= 0.0885 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0045 YYY= -41.9455 ZZZ= -0.1298 XYY= -0.0019 XXY= -12.4604 XXZ= -1.4752 XZZ= -0.0015 YZZ= -12.2618 YYZ= 0.0938 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -856.1603 YYYY= -509.5245 ZZZZ= -255.3963 XXXY= 0.0117 XXXZ= -0.0056 YYYX= 0.0152 YYYZ= 1.6530 ZZZX= -0.0004 ZZZY= 0.5042 XXYY= -230.9406 XXZZ= -180.2923 YYZZ= -133.7106 XXYZ= -2.3337 YYXZ= 0.0023 ZZXY= 0.0012 N-N= 5.501062942374D+02 E-N=-7.780278941154D+03 KE= 2.789965649269D+03 B after Tr= -0.226642 0.381976 0.121370 Rot= 0.999990 -0.003777 -0.001930 -0.001252 Ang= -0.51 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 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 C,3,B10,2,A9,1,D8,0 H,11,B11,3,A10,2,D9,0 H,11,B12,3,A11,2,D10,0 H,11,B13,3,A12,2,D11,0 Br,3,B14,2,A13,1,D12,0 H,2,B15,1,A14,3,D13,0 H,2,B16,1,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.53119021 B2=1.53903369 B3=1.53894956 B4=1.53117588 B5=1.09539835 B6=1.0939732 B7=1.09518903 B8=1.10115955 B9=1.09634355 B10=1.52655108 B11=1.09209348 B12=1.0920789 B13=1.09923316 B14=2.04086248 B15=1.10116316 B16=1.0963449 B17=1.09539594 B18=1.09518083 B19=1.09396907 A1=117.21086631 A2=109.82149314 A3=117.20040094 A4=109.91278703 A5=110.86505618 A6=112.13612045 A7=106.24696978 A8=108.07402365 A9=113.26938827 A10=111.61701615 A11=111.6183828 A12=109.19844505 A13=106.8225978 A14=109.10608225 A15=109.3816079 A16=109.91131624 A17=112.13879353 A18=110.86450125 D1=-178.20584568 D2=178.21080452 D3=-176.53342408 D4=-56.98612693 D5=64.08660558 D6=-59.57142647 D7=54.13399284 D8=54.06960513 D9=-177.47425226 D10=-56.68547233 D11=62.92273867 D12=-62.71894941 D13=120.7359817 D14=-123.41062747 D15=176.504035 D16=-64.1182091 D17=56.95724477 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C6H13Br1\BESSELMAN\20-May-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H13Br 3-bromo-3- methylpentane\\0,1\C,-0.0340426662,0.0541971541,-0.0112967213\C,-0.005 7282885,0.0068476207,1.5188992744\C,1.3757084965,-0.0023155565,2.19725 9912\C,1.2067486277,-0.0966136278,3.7239970209\C,2.4834712537,-0.16048 6206,4.5668488544\H,2.2265778615,-0.2869832796,5.6241576165\H,3.108405 3209,-1.0057788471,4.2640038072\H,3.0801286605,0.7539793946,4.48204542 54\H,0.6204246394,0.7858149095,4.0241576732\H,0.5815532251,-0.97001031 13,3.9437198458\C,2.2699003397,1.1551455301,1.760152412\H,3.257310461, 1.0978101313,2.2231881368\H,2.4082808852,1.1698325133,0.6769758643\H,1 .8044192614,2.1047341875,2.0600228481\Br,2.3154951819,-1.7127664975,1. 6003694396\H,-0.5384600185,0.8846876687,1.9165851425\H,-0.5609015602,- 0.8725017681,1.8660295578\H,-1.0681821793,-0.0064992498,-0.3673355919\ H,0.3931693028,0.9832465022,-0.4034424638\H,0.5234236763,-0.7850778717 ,-0.4374622245\\Version=EM64L-G09RevD.01\State=1-A\HF=-2808.1956206\RM SD=5.729e-09\RMSF=1.254e-05\Dipole=-0.433009,0.7581139,0.2736383\Quadr upole=-0.0106013,-0.1489214,0.1595227,0.207201,0.1536535,-0.1325805\PG =C01 [X(C6H13Br1)]\\@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 14 minutes 55.7 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 08:18:09 2019. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379064/Gau-22680.chk" ------------------------------- C6H13Br 3-bromo-3-methylpentane ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0432890652,0.0652011437,-0.000366125 C,0,-0.0149746875,0.0178516104,1.5298298707 C,0,1.3664620975,0.0086884332,2.2081905083 C,0,1.1975022286,-0.0856096381,3.7349276172 C,0,2.4742248547,-0.1494822163,4.5777794507 H,0,2.2173314625,-0.2759792899,5.6350882128 H,0,3.0991589219,-0.9947748575,4.2749344035 H,0,3.0708822615,0.7649833842,4.4929760218 H,0,0.6111782404,0.7968188991,4.0350882695 H,0,0.572306826,-0.9590063217,3.9546504422 C,0,2.2606539407,1.1661495198,1.7710830083 H,0,3.248064062,1.108814121,2.2341187332 H,0,2.3990344862,1.1808365029,0.6879064606 H,0,1.7951728624,2.1157381772,2.0709534444 Br,0,2.3062487829,-1.7017625079,1.6113000359 H,0,-0.5477064175,0.8956916583,1.9275157388 H,0,-0.5701479592,-0.8614977785,1.8769601541 H,0,-1.0774285784,0.0045047398,-0.3564049956 H,0,0.3839229038,0.9942504918,-0.3925118674 H,0,0.5141772773,-0.7740738821,-0.4265316282 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5312 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0954 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0952 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.094 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.539 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1012 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0963 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5389 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5266 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.0409 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5312 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.1012 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0963 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0954 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.094 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0952 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0921 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0921 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0992 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 109.9113 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 112.1388 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.8645 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 107.3911 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 108.1771 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 108.2124 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.2109 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 109.1061 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 109.3816 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 106.249 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 108.0711 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 106.2646 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.8215 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 113.2694 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 106.8226 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 113.2556 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 106.8191 calculate D2E/DX2 analytically ! ! A18 A(11,3,15) 106.3788 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 117.2004 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 106.247 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 108.074 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 109.1084 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 109.3864 calculate D2E/DX2 analytically ! ! A24 A(9,4,10) 106.2682 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 109.9128 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 110.8651 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 112.1361 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 108.1765 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 107.3934 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 108.2114 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 111.617 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 111.6184 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 109.1984 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 107.8588 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 108.2135 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 108.2169 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 176.504 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,16) -62.76 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,17) 53.0934 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) -64.1182 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,16) 56.6178 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,17) 172.4712 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) 56.9572 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,16) 177.6932 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,17) -66.4534 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -178.2058 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) 54.0696 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,15) -62.7189 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) 59.5708 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,11) -68.1537 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,15) 175.0577 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,4) -54.1302 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,11) 178.1453 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,15) 61.3567 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 178.2108 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -59.5714 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 54.134 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,5) -54.057 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,9) 68.1608 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,10) -178.1338 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,5) 62.7217 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,9) -175.0605 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,10) -61.3551 calculate D2E/DX2 analytically ! ! D28 D(2,3,11,12) -177.4743 calculate D2E/DX2 analytically ! ! D29 D(2,3,11,13) -56.6855 calculate D2E/DX2 analytically ! ! D30 D(2,3,11,14) 62.9227 calculate D2E/DX2 analytically ! ! D31 D(4,3,11,12) 56.6121 calculate D2E/DX2 analytically ! ! D32 D(4,3,11,13) 177.4009 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,14) -62.9909 calculate D2E/DX2 analytically ! ! D34 D(15,3,11,12) -60.4251 calculate D2E/DX2 analytically ! ! D35 D(15,3,11,13) 60.3636 calculate D2E/DX2 analytically ! ! D36 D(15,3,11,14) 179.9719 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) -176.5334 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,7) -56.9861 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) 64.0866 calculate D2E/DX2 analytically ! ! D40 D(9,4,5,6) 62.7388 calculate D2E/DX2 analytically ! ! D41 D(9,4,5,7) -177.7139 calculate D2E/DX2 analytically ! ! D42 D(9,4,5,8) -56.6412 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,6) -53.1228 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,7) 66.4245 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,8) -172.5027 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043289 0.065201 -0.000366 2 6 0 -0.014975 0.017852 1.529830 3 6 0 1.366462 0.008688 2.208191 4 6 0 1.197502 -0.085610 3.734928 5 6 0 2.474225 -0.149482 4.577779 6 1 0 2.217331 -0.275979 5.635088 7 1 0 3.099159 -0.994775 4.274934 8 1 0 3.070882 0.764983 4.492976 9 1 0 0.611178 0.796819 4.035088 10 1 0 0.572307 -0.959006 3.954650 11 6 0 2.260654 1.166150 1.771083 12 1 0 3.248064 1.108814 2.234119 13 1 0 2.399034 1.180837 0.687906 14 1 0 1.795173 2.115738 2.070953 15 35 0 2.306249 -1.701763 1.611300 16 1 0 -0.547706 0.895692 1.927516 17 1 0 -0.570148 -0.861498 1.876960 18 1 0 -1.077429 0.004505 -0.356405 19 1 0 0.383923 0.994250 -0.392512 20 1 0 0.514177 -0.774074 -0.426532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531190 0.000000 3 C 2.620747 1.539034 0.000000 4 C 3.938874 2.518583 1.538950 0.000000 5 C 5.229090 3.938796 2.620517 1.531176 0.000000 6 H 6.081542 4.682165 3.542406 2.164926 1.095398 7 H 5.410797 4.273036 2.877604 2.175888 1.093973 8 H 5.511613 4.342920 2.949114 2.192646 1.095189 9 H 4.153129 2.697254 2.128182 1.101160 2.158922 10 H 4.131600 2.679348 2.148776 1.096344 2.158914 11 C 3.107776 2.560327 1.526551 2.560054 3.107096 12 H 4.112792 3.511929 2.179765 2.807825 2.770358 13 H 2.771878 2.808702 2.179771 3.511681 4.111753 14 H 3.446014 2.823221 2.154596 2.823465 3.446232 15 Br 3.352604 2.889946 2.040862 2.889821 3.352281 16 H 2.158907 1.101163 2.128284 2.697303 4.153114 17 H 2.158867 1.096345 2.148813 2.679297 4.131537 18 H 1.095396 2.164918 3.542565 4.682140 6.081458 19 H 1.095181 2.192686 2.949639 4.343244 5.511922 20 H 1.093969 2.175890 2.877650 4.273015 5.410641 6 7 8 9 10 6 H 0.000000 7 H 1.773219 0.000000 8 H 1.765382 1.773440 0.000000 9 H 2.508112 3.075286 2.502163 0.000000 10 H 2.448776 2.547321 3.082988 1.758097 0.000000 11 C 4.124579 3.412031 2.868119 2.825402 3.483500 12 H 3.814008 2.934653 2.291735 3.208426 3.794178 13 H 5.160420 4.253261 3.886241 3.814122 4.311320 14 H 4.312956 4.029045 3.052567 2.645603 3.807594 15 Br 4.269852 2.867662 3.869568 3.871811 3.008244 16 H 4.771199 4.731159 4.437663 2.407208 2.967088 17 H 4.715549 4.385414 4.769285 2.966996 2.373080 18 H 6.843399 6.315991 6.426765 4.771202 4.715419 19 H 6.427039 5.754458 5.580350 4.437822 4.769541 20 H 6.316017 5.369788 5.753868 4.731085 4.385469 11 12 13 14 15 11 C 0.000000 12 H 1.092093 0.000000 13 H 1.092079 1.765449 0.000000 14 H 1.099233 1.775222 1.775249 0.000000 15 Br 2.872722 3.028904 3.028307 3.878890 0.000000 16 H 2.825687 3.814092 3.209551 2.645406 3.871927 17 H 3.483677 4.311431 3.794868 3.807402 3.008368 18 H 4.125339 5.161414 3.815775 4.312913 4.269951 19 H 2.869288 3.887881 2.294078 3.052544 3.870282 20 H 3.412354 4.254229 2.935359 4.028572 2.867906 16 17 18 19 20 16 H 0.000000 17 H 1.758060 0.000000 18 H 2.508209 2.448513 0.000000 19 H 2.502034 3.082946 1.765347 0.000000 20 H 3.075265 2.547445 1.773221 1.773441 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.614776 0.747842 -0.124078 2 6 0 1.259561 1.157800 -0.707059 3 6 0 0.000103 0.693313 0.045697 4 6 0 -1.259022 1.158074 -0.707274 5 6 0 -2.614314 0.748408 -0.124300 6 1 0 -3.421452 1.086877 -0.782983 7 1 0 -2.684865 -0.339136 -0.029172 8 1 0 -2.789774 1.190382 0.862265 9 1 0 -1.203186 2.256905 -0.752072 10 1 0 -1.186249 0.804400 -1.742449 11 6 0 -0.000206 1.086445 1.520759 12 1 0 -0.883401 0.705995 2.038343 13 1 0 0.882048 0.704816 2.039047 14 1 0 0.000457 2.182620 1.602698 15 35 0 -0.000208 -1.346891 -0.006135 16 1 0 1.204022 2.256647 -0.751898 17 1 0 1.186831 0.804178 -1.742257 18 1 0 3.421947 1.085768 -0.782997 19 1 0 2.790576 1.190130 0.862278 20 1 0 2.684923 -0.339689 -0.028557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7505419 1.5579980 1.0295772 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 550.1062942374 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379064/Gau-22680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=59256108. 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) = -2808.19562063 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 146 NBasis= 146 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 146 NOA= 42 NOB= 42 NVA= 104 NVB= 104 **** Warning!!: The largest alpha MO coefficient is 0.19790297D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=59176775. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.93D-15 1.59D-09 XBig12= 7.88D+01 6.11D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.93D-15 1.59D-09 XBig12= 7.85D+00 7.20D-01. 60 vectors produced by pass 2 Test12= 6.93D-15 1.59D-09 XBig12= 1.35D-01 5.07D-02. 60 vectors produced by pass 3 Test12= 6.93D-15 1.59D-09 XBig12= 3.08D-04 2.87D-03. 60 vectors produced by pass 4 Test12= 6.93D-15 1.59D-09 XBig12= 3.49D-07 1.07D-04. 21 vectors produced by pass 5 Test12= 6.93D-15 1.59D-09 XBig12= 1.79D-10 1.80D-06. 3 vectors produced by pass 6 Test12= 6.93D-15 1.59D-09 XBig12= 1.12D-13 5.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 324 with 63 vectors. Isotropic polarizability for W= 0.000000 80.90 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88270 -61.84428 -56.36425 -56.36071 -56.36058 Alpha occ. eigenvalues -- -10.25291 -10.19404 -10.19403 -10.18686 -10.17611 Alpha occ. eigenvalues -- -10.17610 -8.55423 -6.50684 -6.49550 -6.49546 Alpha occ. eigenvalues -- -2.62258 -2.61945 -2.61941 -2.61038 -2.61037 Alpha occ. eigenvalues -- -0.84311 -0.75854 -0.73487 -0.71390 -0.66461 Alpha occ. eigenvalues -- -0.60732 -0.53708 -0.47341 -0.47038 -0.44265 Alpha occ. eigenvalues -- -0.42845 -0.40514 -0.40171 -0.38425 -0.37279 Alpha occ. eigenvalues -- -0.35768 -0.34336 -0.33426 -0.33042 -0.31688 Alpha occ. eigenvalues -- -0.26152 -0.26134 Alpha virt. eigenvalues -- -0.00006 0.07633 0.11874 0.12385 0.12967 Alpha virt. eigenvalues -- 0.14452 0.15717 0.16099 0.16642 0.16882 Alpha virt. eigenvalues -- 0.17765 0.19314 0.20040 0.22111 0.22323 Alpha virt. eigenvalues -- 0.22598 0.22877 0.26168 0.27263 0.32919 Alpha virt. eigenvalues -- 0.42990 0.43455 0.45665 0.46347 0.46689 Alpha virt. eigenvalues -- 0.50667 0.52014 0.52740 0.53707 0.54143 Alpha virt. eigenvalues -- 0.57302 0.59292 0.62017 0.62022 0.65782 Alpha virt. eigenvalues -- 0.68138 0.69097 0.71533 0.74263 0.76028 Alpha virt. eigenvalues -- 0.82267 0.83400 0.86260 0.88064 0.88759 Alpha virt. eigenvalues -- 0.89362 0.90257 0.91148 0.91464 0.91499 Alpha virt. eigenvalues -- 0.93220 0.94085 0.95290 0.96408 0.97618 Alpha virt. eigenvalues -- 1.00745 1.01334 1.02846 1.04383 1.14837 Alpha virt. eigenvalues -- 1.33723 1.34253 1.41047 1.41885 1.54340 Alpha virt. eigenvalues -- 1.57154 1.57861 1.61522 1.68562 1.77223 Alpha virt. eigenvalues -- 1.77297 1.82086 1.89496 1.91058 1.93124 Alpha virt. eigenvalues -- 1.94814 1.96705 1.98461 2.01964 2.01973 Alpha virt. eigenvalues -- 2.09862 2.10789 2.18971 2.26480 2.28561 Alpha virt. eigenvalues -- 2.30457 2.32104 2.34086 2.35037 2.40908 Alpha virt. eigenvalues -- 2.48429 2.48815 2.59444 2.66791 2.76736 Alpha virt. eigenvalues -- 2.78017 4.09898 4.20764 4.26783 4.39342 Alpha virt. eigenvalues -- 4.42616 4.60579 8.70391 74.13207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087635 0.370133 -0.037449 0.003996 -0.000120 0.000001 2 C 0.370133 5.050737 0.371402 -0.053051 0.003997 -0.000093 3 C -0.037449 0.371402 4.902855 0.371388 -0.037465 0.004220 4 C 0.003996 -0.053051 0.371388 5.050781 0.370144 -0.027465 5 C -0.000120 0.003997 -0.037465 0.370144 5.087685 0.370229 6 H 0.000001 -0.000093 0.004220 -0.027465 0.370229 0.571370 7 H 0.000002 0.000185 -0.006071 -0.035438 0.377497 -0.027409 8 H 0.000001 0.000036 -0.005821 -0.033422 0.376134 -0.031118 9 H -0.000024 -0.004215 -0.036106 0.356097 -0.038430 -0.002040 10 H 0.000023 -0.005219 -0.036773 0.373190 -0.036818 -0.004019 11 C -0.004687 -0.057736 0.362998 -0.057764 -0.004709 0.000085 12 H 0.000103 0.004990 -0.027389 -0.006623 0.002720 -0.000070 13 H 0.002718 -0.006604 -0.027384 0.004992 0.000104 -0.000001 14 H -0.000211 -0.002840 -0.030841 -0.002833 -0.000211 -0.000017 15 Br -0.014233 -0.055135 0.257200 -0.055149 -0.014243 0.000226 16 H -0.038431 0.356095 -0.036098 -0.004213 -0.000024 -0.000003 17 H -0.036826 0.373190 -0.036772 -0.005219 0.000023 -0.000005 18 H 0.370243 -0.027462 0.004219 -0.000093 0.000001 0.000000 19 H 0.376136 -0.033413 -0.005814 0.000036 0.000001 0.000000 20 H 0.377495 -0.035442 -0.006072 0.000185 0.000002 0.000000 7 8 9 10 11 12 1 C 0.000002 0.000001 -0.000024 0.000023 -0.004687 0.000103 2 C 0.000185 0.000036 -0.004215 -0.005219 -0.057736 0.004990 3 C -0.006071 -0.005821 -0.036106 -0.036773 0.362998 -0.027389 4 C -0.035438 -0.033422 0.356097 0.373190 -0.057764 -0.006623 5 C 0.377497 0.376134 -0.038430 -0.036818 -0.004709 0.002720 6 H -0.027409 -0.031118 -0.002040 -0.004019 0.000085 -0.000070 7 H 0.530659 -0.029745 0.005003 -0.003175 -0.000699 0.000682 8 H -0.029745 0.572652 -0.004272 0.004822 0.002788 0.002480 9 H 0.005003 -0.004272 0.611669 -0.034504 -0.004700 0.000027 10 H -0.003175 0.004822 -0.034504 0.579666 0.005955 0.000002 11 C -0.000699 0.002788 -0.004700 0.005955 5.169950 0.372457 12 H 0.000682 0.002480 0.000027 0.000002 0.372457 0.539173 13 H -0.000033 -0.000067 -0.000114 -0.000154 0.372451 -0.027508 14 H 0.000032 0.000232 0.002895 -0.000094 0.352790 -0.028991 15 Br 0.015364 0.000119 0.005614 -0.002072 -0.062704 -0.001767 16 H -0.000006 0.000000 0.005250 -0.000152 -0.004698 -0.000114 17 H 0.000004 0.000003 -0.000152 0.006327 0.005953 -0.000154 18 H 0.000000 0.000000 -0.000003 -0.000005 0.000084 -0.000001 19 H 0.000000 0.000000 0.000000 0.000003 0.002795 -0.000066 20 H -0.000001 0.000000 -0.000006 0.000004 -0.000699 -0.000033 13 14 15 16 17 18 1 C 0.002718 -0.000211 -0.014233 -0.038431 -0.036826 0.370243 2 C -0.006604 -0.002840 -0.055135 0.356095 0.373190 -0.027462 3 C -0.027384 -0.030841 0.257200 -0.036098 -0.036772 0.004219 4 C 0.004992 -0.002833 -0.055149 -0.004213 -0.005219 -0.000093 5 C 0.000104 -0.000211 -0.014243 -0.000024 0.000023 0.000001 6 H -0.000001 -0.000017 0.000226 -0.000003 -0.000005 0.000000 7 H -0.000033 0.000032 0.015364 -0.000006 0.000004 0.000000 8 H -0.000067 0.000232 0.000119 0.000000 0.000003 0.000000 9 H -0.000114 0.002895 0.005614 0.005250 -0.000152 -0.000003 10 H -0.000154 -0.000094 -0.002072 -0.000152 0.006327 -0.000005 11 C 0.372451 0.352790 -0.062704 -0.004698 0.005953 0.000084 12 H -0.027508 -0.028991 -0.001767 -0.000114 -0.000154 -0.000001 13 H 0.539152 -0.028978 -0.001773 0.000027 0.000001 -0.000070 14 H -0.028978 0.584652 0.005573 0.002896 -0.000093 -0.000017 15 Br -0.001773 0.005573 35.094314 0.005612 -0.002070 0.000225 16 H 0.000027 0.002896 0.005612 0.611671 -0.034509 -0.002036 17 H 0.000001 -0.000093 -0.002070 -0.034509 0.579684 -0.004026 18 H -0.000070 -0.000017 0.000225 -0.002036 -0.004026 0.571362 19 H 0.002465 0.000232 0.000119 -0.004277 0.004822 -0.031128 20 H 0.000682 0.000032 0.015362 0.005003 -0.003171 -0.027409 19 20 1 C 0.376136 0.377495 2 C -0.033413 -0.035442 3 C -0.005814 -0.006072 4 C 0.000036 0.000185 5 C 0.000001 0.000002 6 H 0.000000 0.000000 7 H 0.000000 -0.000001 8 H 0.000000 0.000000 9 H 0.000000 -0.000006 10 H 0.000003 0.000004 11 C 0.002795 -0.000699 12 H -0.000066 -0.000033 13 H 0.002465 0.000682 14 H 0.000232 0.000032 15 Br 0.000119 0.015362 16 H -0.004277 0.005003 17 H 0.004822 -0.003171 18 H -0.031128 -0.027409 19 H 0.572653 -0.029740 20 H -0.029740 0.530667 Mulliken charges: 1 1 C -0.456507 2 C -0.249555 3 C 0.055773 4 C -0.249540 5 C -0.456518 6 H 0.146109 7 H 0.173147 8 H 0.145179 9 H 0.138009 10 H 0.152993 11 C -0.449909 12 H 0.170082 13 H 0.170093 14 H 0.145794 15 Br -0.190581 16 H 0.138007 17 H 0.152990 18 H 0.146116 19 H 0.145178 20 H 0.173140 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007927 2 C 0.041443 3 C 0.055773 4 C 0.041463 5 C 0.007917 11 C 0.036060 15 Br -0.190581 APT charges: 1 1 C 0.050672 2 C 0.041661 3 C 0.461207 4 C 0.041599 5 C 0.050642 6 H -0.027926 7 H 0.016464 8 H -0.020082 9 H -0.051326 10 H -0.027928 11 C -0.035127 12 H 0.009618 13 H 0.009620 14 H -0.021701 15 Br -0.386533 16 H -0.051341 17 H -0.027947 18 H -0.027928 19 H -0.020104 20 H 0.016460 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019101 2 C -0.037627 3 C 0.461207 4 C -0.037655 5 C 0.019098 11 C -0.037590 15 Br -0.386533 Electronic spatial extent (au): = 1277.0940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 2.3255 Z= 0.0190 Tot= 2.3255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4357 YY= -58.2610 ZZ= -57.6209 XY= 0.0001 XZ= -0.0005 YZ= 0.0885 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3369 YY= -0.4885 ZZ= 0.1516 XY= 0.0001 XZ= -0.0005 YZ= 0.0885 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0045 YYY= -41.9455 ZZZ= -0.1298 XYY= -0.0019 XXY= -12.4604 XXZ= -1.4752 XZZ= -0.0015 YZZ= -12.2618 YYZ= 0.0938 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -856.1603 YYYY= -509.5245 ZZZZ= -255.3964 XXXY= 0.0117 XXXZ= -0.0056 YYYX= 0.0152 YYYZ= 1.6530 ZZZX= -0.0004 ZZZY= 0.5042 XXYY= -230.9406 XXZZ= -180.2923 YYZZ= -133.7107 XXYZ= -2.3337 YYXZ= 0.0023 ZZXY= 0.0012 N-N= 5.501062942374D+02 E-N=-7.780278932959D+03 KE= 2.789965646941D+03 Exact polarizability: 85.440 0.001 87.361 0.001 0.453 69.914 Approx polarizability: 107.639 0.006 140.455 0.001 1.081 102.890 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0140 0.0133 0.0141 0.8722 13.6563 25.6070 Low frequencies --- 111.0494 115.0761 179.5774 Diagonal vibrational polarizability: 1.7283726 7.0600688 0.8870505 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 -- 111.0481 115.0708 179.5740 Red. masses -- 2.0201 1.8016 2.6249 Frc consts -- 0.0147 0.0141 0.0499 IR Inten -- 0.0817 0.1539 0.3262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.15 0.12 -0.02 -0.12 -0.05 0.03 0.17 -0.12 2 6 0.00 -0.04 -0.04 -0.02 0.05 0.05 -0.04 0.05 0.00 3 6 0.00 -0.03 -0.03 -0.03 0.00 0.00 0.00 -0.04 0.02 4 6 0.00 -0.04 -0.03 -0.02 -0.05 -0.05 0.04 0.05 0.00 5 6 0.01 0.15 0.12 -0.02 0.12 0.05 -0.03 0.16 -0.12 6 1 -0.01 0.00 0.06 -0.02 -0.06 -0.04 0.05 0.42 -0.10 7 1 -0.02 0.17 0.40 -0.03 0.14 0.35 -0.21 0.16 -0.32 8 1 0.06 0.41 0.01 -0.02 0.39 -0.07 0.00 0.01 -0.05 9 1 0.07 -0.05 -0.20 0.04 -0.06 -0.24 0.14 0.05 0.05 10 1 -0.09 -0.20 0.01 -0.06 -0.23 0.00 0.07 0.10 -0.02 11 6 0.00 -0.01 -0.04 -0.11 0.00 0.00 0.00 -0.11 0.04 12 1 0.00 0.00 -0.03 -0.09 -0.10 -0.03 0.00 -0.15 0.01 13 1 0.00 -0.01 -0.03 -0.09 0.10 0.02 0.00 -0.15 0.01 14 1 0.00 -0.01 -0.05 -0.24 0.00 0.00 0.00 -0.12 0.11 15 35 0.00 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.06 0.04 16 1 -0.07 -0.05 -0.20 0.04 0.06 0.24 -0.14 0.05 0.05 17 1 0.09 -0.20 0.01 -0.06 0.22 0.00 -0.07 0.10 -0.02 18 1 0.01 0.00 0.06 -0.02 0.06 0.04 -0.05 0.42 -0.10 19 1 -0.06 0.41 0.01 -0.02 -0.39 0.07 0.00 0.01 -0.05 20 1 0.02 0.17 0.40 -0.03 -0.14 -0.35 0.22 0.16 -0.32 4 5 6 A A A Frequencies -- 202.3669 237.1152 241.5328 Red. masses -- 1.8970 1.2407 1.2771 Frc consts -- 0.0458 0.0411 0.0439 IR Inten -- 0.6695 0.0448 0.1081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.10 0.02 -0.05 -0.02 0.03 -0.01 0.01 0.07 2 6 -0.05 -0.06 -0.03 -0.03 -0.03 -0.03 0.02 -0.01 -0.01 3 6 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.04 4 6 -0.05 0.06 0.03 -0.03 0.03 0.03 -0.02 -0.01 -0.01 5 6 -0.08 0.10 -0.02 -0.05 0.02 -0.03 0.01 0.01 0.07 6 1 -0.06 0.42 0.11 -0.02 -0.12 -0.14 -0.04 0.33 0.30 7 1 -0.25 0.08 -0.34 0.01 0.03 0.11 -0.13 -0.01 -0.25 8 1 0.03 -0.17 0.12 -0.17 0.14 -0.10 0.22 -0.27 0.23 9 1 0.00 0.06 0.11 -0.02 0.03 0.07 -0.01 -0.01 -0.01 10 1 -0.06 0.14 0.00 -0.02 0.08 0.01 -0.08 -0.01 -0.02 11 6 -0.03 0.00 0.00 0.05 0.00 0.00 0.00 0.07 -0.07 12 1 0.02 -0.08 0.03 -0.17 0.42 -0.07 0.01 0.11 -0.03 13 1 0.02 0.08 -0.03 -0.17 -0.42 0.07 0.00 0.11 -0.04 14 1 -0.13 0.00 0.00 0.57 0.00 0.00 -0.01 0.08 -0.14 15 35 0.06 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 -0.06 -0.11 -0.02 -0.03 -0.07 0.01 -0.01 -0.01 17 1 -0.06 -0.14 0.00 -0.02 -0.08 -0.01 0.08 -0.01 -0.02 18 1 -0.06 -0.42 -0.12 -0.02 0.12 0.14 0.04 0.33 0.30 19 1 0.03 0.17 -0.12 -0.17 -0.15 0.10 -0.22 -0.27 0.23 20 1 -0.25 -0.08 0.34 0.01 -0.03 -0.11 0.13 -0.01 -0.24 7 8 9 A A A Frequencies -- 292.5957 299.3125 323.4165 Red. masses -- 3.3367 1.4461 2.7061 Frc consts -- 0.1683 0.0763 0.1668 IR Inten -- 3.9510 0.0163 2.2133 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 0.00 0.00 -0.07 -0.02 0.04 2 6 -0.01 0.06 0.08 0.00 0.12 0.06 0.02 0.17 -0.04 3 6 0.00 0.06 0.10 0.00 0.00 0.00 0.00 0.08 -0.14 4 6 0.01 0.06 0.08 0.00 -0.12 -0.06 -0.02 0.17 -0.04 5 6 -0.02 0.02 -0.03 -0.01 0.00 0.00 0.07 -0.02 0.04 6 1 0.03 -0.08 -0.15 -0.01 0.25 0.13 -0.04 -0.22 0.08 7 1 0.04 0.02 0.04 -0.19 0.00 -0.16 0.30 -0.02 0.11 8 1 -0.17 0.08 -0.08 0.15 -0.12 0.08 0.06 0.01 0.03 9 1 0.00 0.06 0.15 0.00 -0.12 -0.26 -0.05 0.18 0.18 10 1 0.07 0.13 0.06 0.00 -0.30 0.00 -0.08 0.38 -0.11 11 6 0.00 0.30 0.03 0.06 0.00 0.00 0.00 -0.07 -0.12 12 1 -0.01 0.45 0.13 -0.03 0.24 0.01 0.01 -0.13 -0.16 13 1 0.01 0.45 0.13 -0.03 -0.24 -0.01 0.00 -0.13 -0.16 14 1 0.00 0.33 -0.25 0.37 0.00 0.00 0.00 -0.08 0.01 15 35 0.00 -0.10 -0.04 -0.01 0.00 0.00 0.00 -0.05 0.03 16 1 0.00 0.06 0.15 0.00 0.12 0.26 0.05 0.19 0.18 17 1 -0.07 0.13 0.06 0.00 0.30 0.00 0.08 0.38 -0.11 18 1 -0.03 -0.09 -0.15 -0.01 -0.25 -0.13 0.04 -0.21 0.08 19 1 0.17 0.08 -0.08 0.15 0.12 -0.08 -0.06 0.01 0.03 20 1 -0.04 0.02 0.04 -0.18 0.00 0.16 -0.30 -0.02 0.11 10 11 12 A A A Frequencies -- 337.8735 408.9094 498.5700 Red. masses -- 1.8008 3.2623 2.5531 Frc consts -- 0.1211 0.3214 0.3739 IR Inten -- 0.0613 0.2001 18.3910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.07 0.25 0.00 0.02 0.05 -0.02 0.00 2 6 -0.03 0.04 0.00 0.16 0.00 0.05 0.07 0.03 -0.08 3 6 -0.01 0.00 0.00 0.00 -0.02 -0.09 0.00 0.28 0.04 4 6 -0.03 -0.04 0.00 -0.16 0.00 0.05 -0.07 0.03 -0.08 5 6 -0.08 0.01 -0.07 -0.25 0.00 0.02 -0.05 -0.02 0.00 6 1 -0.01 -0.07 -0.20 -0.17 -0.01 -0.09 -0.10 0.01 0.08 7 1 -0.09 0.03 0.05 -0.29 0.00 0.05 0.00 -0.02 -0.06 8 1 -0.17 0.13 -0.14 -0.35 0.05 -0.02 0.02 -0.08 0.04 9 1 -0.02 -0.04 -0.05 -0.18 0.01 0.16 -0.21 0.03 -0.39 10 1 0.01 -0.08 0.02 -0.24 0.12 0.01 -0.02 -0.26 0.03 11 6 0.21 0.00 0.00 0.00 -0.03 -0.11 0.00 0.01 0.15 12 1 0.45 -0.27 0.22 0.00 -0.02 -0.11 0.00 -0.15 0.04 13 1 0.45 0.27 -0.22 0.00 -0.02 -0.11 0.00 -0.15 0.04 14 1 -0.10 0.00 0.00 0.00 -0.03 -0.11 0.00 -0.01 0.47 15 35 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 16 1 -0.03 0.04 0.05 0.18 0.01 0.16 0.21 0.03 -0.40 17 1 0.01 0.08 -0.02 0.24 0.12 0.01 0.02 -0.26 0.03 18 1 -0.01 0.07 0.20 0.17 -0.01 -0.09 0.11 0.01 0.08 19 1 -0.17 -0.13 0.14 0.35 0.05 -0.02 -0.02 -0.08 0.04 20 1 -0.09 -0.02 -0.05 0.29 0.00 0.05 0.00 -0.02 -0.06 13 14 15 A A A Frequencies -- 517.8369 772.9974 785.0950 Red. masses -- 2.4939 2.0685 1.1701 Frc consts -- 0.3940 0.7282 0.4249 IR Inten -- 0.3119 6.0174 0.4798 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 -0.04 0.00 0.02 -0.01 -0.02 -0.01 2 6 -0.08 -0.12 0.17 -0.05 -0.01 0.12 -0.01 -0.07 -0.03 3 6 -0.16 0.00 0.00 0.00 0.14 0.00 0.03 0.00 0.00 4 6 -0.08 0.12 -0.17 0.05 -0.01 0.12 -0.01 0.07 0.03 5 6 0.06 0.00 0.00 0.04 0.00 0.02 -0.01 0.02 0.01 6 1 -0.17 -0.15 0.21 0.23 0.05 -0.20 0.00 -0.10 -0.06 7 1 0.27 -0.01 0.03 0.02 -0.01 -0.15 0.23 -0.02 -0.18 8 1 0.25 -0.04 0.05 -0.26 -0.10 0.01 -0.23 -0.20 0.07 9 1 -0.06 0.11 -0.16 0.02 -0.02 -0.21 0.09 0.05 -0.37 10 1 -0.05 0.09 -0.16 0.00 -0.29 0.22 -0.10 -0.31 0.16 11 6 0.05 0.00 0.00 0.00 -0.04 -0.19 0.01 0.00 0.00 12 1 0.19 0.05 0.26 0.00 -0.09 -0.24 -0.04 -0.02 -0.10 13 1 0.19 -0.05 -0.26 0.00 -0.09 -0.24 -0.04 0.02 0.10 14 1 0.16 0.00 0.00 0.00 -0.04 -0.08 -0.05 0.00 0.00 15 35 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 -0.11 0.16 -0.02 -0.02 -0.21 0.09 -0.05 0.37 17 1 -0.05 -0.09 0.16 0.00 -0.29 0.22 -0.10 0.31 -0.16 18 1 -0.17 0.15 -0.21 -0.23 0.05 -0.20 0.00 0.10 0.06 19 1 0.25 0.04 -0.05 0.27 -0.10 0.01 -0.23 0.20 -0.07 20 1 0.27 0.01 -0.03 -0.02 -0.01 -0.15 0.23 0.02 0.18 16 17 18 A A A Frequencies -- 824.3513 898.1913 983.1276 Red. masses -- 1.3857 2.2782 1.5856 Frc consts -- 0.5548 1.0829 0.9029 IR Inten -- 27.1548 0.0097 7.6036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.12 0.03 -0.01 0.05 -0.02 -0.03 2 6 -0.02 -0.08 0.01 0.01 -0.06 0.10 -0.03 0.03 0.00 3 6 0.00 0.12 -0.03 0.22 0.00 0.00 0.00 0.06 0.14 4 6 0.02 -0.08 0.01 0.01 0.06 -0.10 0.03 0.03 0.00 5 6 0.02 -0.03 0.00 -0.12 -0.03 0.01 -0.05 -0.02 -0.03 6 1 0.13 0.17 -0.03 -0.30 -0.06 0.21 -0.24 -0.01 0.21 7 1 -0.31 0.01 0.15 -0.08 -0.02 0.12 -0.06 0.00 0.16 8 1 0.15 0.20 -0.08 0.09 0.01 0.03 0.27 0.08 -0.02 9 1 -0.17 -0.05 0.30 -0.06 0.06 -0.04 -0.09 0.04 -0.05 10 1 0.11 0.22 -0.08 0.09 0.11 -0.12 0.36 -0.03 0.05 11 6 0.00 0.03 -0.02 0.09 0.00 0.00 0.00 -0.09 -0.10 12 1 0.01 -0.12 -0.11 -0.13 -0.09 -0.44 -0.03 0.11 -0.01 13 1 -0.01 -0.12 -0.11 -0.13 0.09 0.44 0.03 0.11 -0.01 14 1 0.00 0.01 0.25 -0.16 0.00 0.00 0.00 -0.06 -0.46 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.17 -0.05 0.30 -0.06 -0.06 0.04 0.09 0.04 -0.05 17 1 -0.11 0.22 -0.08 0.09 -0.11 0.12 -0.36 -0.03 0.05 18 1 -0.13 0.17 -0.03 -0.30 0.06 -0.20 0.24 -0.01 0.21 19 1 -0.15 0.20 -0.08 0.09 -0.01 -0.03 -0.27 0.08 -0.02 20 1 0.31 0.01 0.15 -0.08 0.02 -0.12 0.06 0.00 0.16 19 20 21 A A A Frequencies -- 1016.7605 1027.3924 1068.8847 Red. masses -- 1.7057 1.5079 1.5966 Frc consts -- 1.0390 0.9378 1.0748 IR Inten -- 3.5463 4.0114 2.4795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.03 0.09 0.01 0.01 0.01 -0.06 0.09 2 6 0.12 0.02 0.01 -0.09 -0.02 -0.01 -0.05 0.07 -0.08 3 6 -0.03 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 4 6 0.12 -0.02 -0.01 0.09 -0.02 -0.01 -0.05 -0.07 0.08 5 6 -0.11 0.01 0.03 -0.09 0.01 0.01 0.01 0.06 -0.09 6 1 -0.23 -0.15 0.10 -0.25 -0.15 0.13 -0.30 -0.14 0.19 7 1 0.11 -0.01 0.00 0.13 -0.01 0.01 0.34 0.05 0.02 8 1 -0.10 -0.14 0.10 -0.03 -0.11 0.08 0.31 -0.04 0.01 9 1 0.41 -0.03 0.06 0.33 -0.03 0.07 0.15 -0.08 0.12 10 1 0.14 0.04 -0.03 0.14 0.04 -0.03 0.11 -0.04 0.08 11 6 -0.08 0.00 0.00 0.00 0.09 -0.05 0.04 0.00 0.00 12 1 0.10 0.06 0.34 0.04 -0.23 -0.21 -0.07 -0.03 -0.20 13 1 0.10 -0.06 -0.34 -0.04 -0.23 -0.21 -0.07 0.03 0.20 14 1 0.14 0.00 0.00 0.00 0.04 0.46 -0.09 0.00 0.00 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.41 0.03 -0.06 -0.33 -0.03 0.07 0.15 0.08 -0.12 17 1 0.14 -0.04 0.03 -0.14 0.04 -0.03 0.11 0.04 -0.08 18 1 -0.23 0.15 -0.10 0.25 -0.15 0.13 -0.30 0.14 -0.19 19 1 -0.10 0.14 -0.10 0.03 -0.11 0.08 0.31 0.04 -0.01 20 1 0.11 0.01 0.00 -0.13 -0.01 0.01 0.34 -0.05 -0.02 22 23 24 A A A Frequencies -- 1102.8356 1109.8156 1176.3811 Red. masses -- 2.4423 1.4734 1.9195 Frc consts -- 1.7501 1.0692 1.5651 IR Inten -- 2.3283 0.0275 38.0175 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 0.11 -0.02 0.06 0.03 0.02 0.07 0.01 2 6 -0.16 0.06 -0.09 0.04 -0.08 -0.07 -0.01 -0.12 -0.02 3 6 0.00 0.02 -0.08 -0.07 0.00 0.00 0.00 0.17 -0.04 4 6 0.16 0.06 -0.09 0.04 0.08 0.07 0.01 -0.12 -0.02 5 6 -0.07 -0.07 0.11 -0.02 -0.06 -0.03 -0.02 0.07 0.01 6 1 0.18 0.10 -0.12 -0.08 0.10 0.12 -0.08 -0.14 -0.02 7 1 -0.36 -0.06 0.02 -0.20 -0.02 0.19 0.30 0.04 -0.13 8 1 -0.33 0.00 0.03 0.23 0.13 -0.07 -0.10 -0.15 0.09 9 1 0.11 0.07 -0.12 -0.14 0.07 -0.22 0.12 -0.11 0.25 10 1 0.11 0.06 -0.09 0.38 -0.20 0.19 -0.03 0.17 -0.11 11 6 0.00 -0.05 0.07 -0.02 0.00 0.00 0.00 -0.09 0.04 12 1 -0.04 0.16 0.16 0.01 0.02 0.06 -0.07 0.22 0.15 13 1 0.04 0.16 0.16 0.01 -0.02 -0.06 0.07 0.21 0.15 14 1 0.00 -0.02 -0.25 0.01 0.00 0.00 0.00 -0.05 -0.40 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.11 0.07 -0.12 -0.14 -0.07 0.22 -0.12 -0.11 0.25 17 1 -0.11 0.06 -0.09 0.38 0.20 -0.19 0.03 0.17 -0.11 18 1 -0.18 0.10 -0.12 -0.08 -0.10 -0.12 0.08 -0.14 -0.02 19 1 0.33 0.00 0.03 0.23 -0.13 0.07 0.10 -0.15 0.09 20 1 0.36 -0.06 0.02 -0.20 0.02 -0.19 -0.30 0.04 -0.13 25 26 27 A A A Frequencies -- 1202.0016 1244.8814 1306.3649 Red. masses -- 1.9862 2.9531 1.1517 Frc consts -- 1.6907 2.6964 1.1580 IR Inten -- 13.9605 0.4497 0.9633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 -0.03 0.03 0.08 0.01 0.06 0.03 2 6 -0.04 -0.01 -0.04 0.05 -0.01 -0.14 -0.02 -0.03 -0.01 3 6 0.24 0.00 0.00 0.00 -0.04 0.32 0.01 0.00 0.00 4 6 -0.04 0.01 0.04 -0.05 -0.01 -0.14 -0.02 0.03 0.01 5 6 0.00 0.02 -0.06 0.03 0.03 0.08 0.01 -0.06 -0.03 6 1 -0.13 -0.03 0.07 0.18 -0.04 -0.15 0.01 0.10 0.05 7 1 0.09 0.02 0.04 0.00 0.01 -0.20 -0.16 -0.04 0.12 8 1 0.16 0.01 -0.02 -0.35 -0.07 0.06 0.14 0.12 -0.09 9 1 -0.27 0.02 -0.05 -0.19 0.01 0.14 0.49 0.00 -0.03 10 1 -0.24 -0.04 0.04 0.04 0.16 -0.19 -0.39 -0.03 0.01 11 6 -0.13 0.00 0.00 0.00 0.01 -0.10 0.01 0.00 0.00 12 1 0.13 0.03 0.45 0.01 -0.15 -0.20 0.00 0.00 -0.02 13 1 0.13 -0.03 -0.45 -0.01 -0.15 -0.20 0.00 0.00 0.02 14 1 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.27 -0.02 0.05 0.19 0.01 0.14 0.49 0.00 0.03 17 1 -0.24 0.04 -0.04 -0.04 0.16 -0.19 -0.39 0.03 -0.01 18 1 -0.13 0.03 -0.07 -0.18 -0.04 -0.15 0.01 -0.10 -0.05 19 1 0.16 -0.01 0.02 0.35 -0.07 0.06 0.14 -0.12 0.09 20 1 0.09 -0.02 -0.04 0.00 0.01 -0.20 -0.16 0.04 -0.12 28 29 30 A A A Frequencies -- 1353.7221 1392.5113 1400.2595 Red. masses -- 1.2439 1.5605 1.3019 Frc consts -- 1.3431 1.7829 1.5040 IR Inten -- 11.4474 0.2752 1.4429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.01 -0.01 0.04 0.01 -0.01 0.04 2 6 0.04 0.01 -0.01 0.13 0.01 -0.02 0.10 0.00 -0.01 3 6 0.00 0.06 0.08 -0.09 0.00 0.00 0.00 -0.01 -0.05 4 6 -0.04 0.01 -0.01 0.13 -0.01 0.02 -0.10 0.00 -0.01 5 6 0.01 -0.05 -0.01 -0.01 0.01 -0.04 -0.01 -0.01 0.04 6 1 0.04 0.09 0.02 -0.14 -0.05 0.08 0.17 0.07 -0.13 7 1 -0.11 -0.04 0.06 -0.01 0.02 0.12 0.09 -0.03 -0.12 8 1 0.07 0.11 -0.08 0.02 -0.10 0.02 0.04 0.09 0.00 9 1 0.57 -0.01 0.04 -0.36 0.01 -0.03 0.27 -0.01 0.03 10 1 -0.33 0.00 -0.03 -0.52 0.02 -0.04 0.53 -0.03 0.04 11 6 0.00 -0.02 -0.01 0.04 0.00 0.00 0.00 0.00 -0.03 12 1 -0.04 0.03 -0.05 -0.03 0.05 -0.08 0.07 0.07 0.15 13 1 0.04 0.03 -0.05 -0.03 -0.05 0.08 -0.07 0.07 0.15 14 1 0.00 -0.01 -0.08 -0.15 0.00 0.00 0.00 -0.01 0.18 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.57 -0.01 0.04 -0.36 -0.01 0.03 -0.27 -0.01 0.03 17 1 0.33 0.00 -0.03 -0.52 -0.02 0.04 -0.53 -0.03 0.04 18 1 -0.04 0.09 0.02 -0.14 0.05 -0.08 -0.17 0.07 -0.13 19 1 -0.07 0.11 -0.08 0.02 0.10 -0.02 -0.04 0.09 0.00 20 1 0.11 -0.04 0.06 -0.01 -0.02 -0.12 -0.09 -0.03 -0.12 31 32 33 A A A Frequencies -- 1439.4755 1445.3499 1446.8989 Red. masses -- 1.2373 1.2345 1.2852 Frc consts -- 1.5105 1.5194 1.5852 IR Inten -- 11.3447 1.9150 5.5689 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.03 0.08 -0.03 0.03 -0.03 0.00 0.00 2 6 -0.02 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.01 3 6 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.04 4 6 -0.02 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.01 5 6 0.09 0.03 -0.03 -0.09 -0.03 0.03 0.03 0.00 0.00 6 1 -0.24 -0.21 0.24 0.22 0.19 -0.22 -0.05 -0.03 0.07 7 1 -0.41 0.06 0.10 0.38 -0.06 -0.09 -0.09 0.01 -0.02 8 1 -0.34 -0.17 -0.01 0.32 0.16 0.01 -0.11 0.00 -0.02 9 1 0.05 0.00 0.01 -0.08 0.01 -0.04 0.09 -0.01 -0.05 10 1 0.06 -0.01 0.01 -0.11 0.04 -0.02 0.22 0.03 0.01 11 6 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.13 12 1 0.01 0.00 0.02 -0.01 -0.15 -0.11 -0.15 -0.28 -0.39 13 1 0.01 0.00 -0.02 0.01 -0.15 -0.11 0.15 -0.28 -0.39 14 1 0.00 0.00 0.00 0.00 0.03 -0.22 0.00 0.08 -0.54 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.05 0.00 -0.01 0.08 0.01 -0.04 -0.10 -0.01 -0.05 17 1 0.06 0.01 -0.01 0.11 0.04 -0.02 -0.22 0.03 0.01 18 1 -0.24 0.21 -0.24 -0.22 0.19 -0.22 0.05 -0.03 0.07 19 1 -0.34 0.17 0.01 -0.32 0.16 0.01 0.11 0.00 -0.02 20 1 -0.41 -0.06 -0.10 -0.38 -0.06 -0.09 0.09 0.01 -0.02 34 35 36 A A A Frequencies -- 1497.8396 1510.4034 1516.6671 Red. masses -- 1.0760 1.0681 1.0546 Frc consts -- 1.4222 1.4357 1.4293 IR Inten -- 0.3166 0.8816 1.9636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.02 -0.03 0.04 0.01 -0.02 0.04 0.01 0.01 -0.02 3 6 -0.01 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 4 6 0.02 0.03 -0.04 -0.01 -0.02 0.04 0.01 -0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 1 -0.04 -0.01 0.04 0.05 -0.10 -0.11 0.01 -0.10 -0.06 7 1 0.00 -0.01 -0.08 -0.10 0.02 0.09 -0.07 0.01 -0.02 8 1 -0.01 0.08 -0.04 0.09 -0.14 0.08 0.08 -0.03 0.03 9 1 -0.05 0.04 0.45 0.07 -0.03 -0.41 0.00 -0.01 -0.19 10 1 -0.06 -0.43 0.12 0.01 0.40 -0.12 -0.03 0.18 -0.05 11 6 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.04 0.00 0.00 12 1 0.02 -0.18 -0.08 0.16 -0.14 0.16 0.04 -0.41 -0.18 13 1 0.02 0.18 0.08 -0.16 -0.14 0.16 0.04 0.41 0.18 14 1 0.28 0.00 0.00 0.00 0.01 -0.08 0.63 0.00 0.00 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 -0.04 -0.45 -0.07 -0.03 -0.41 0.00 0.01 0.19 17 1 -0.06 0.43 -0.12 -0.01 0.40 -0.12 -0.03 -0.18 0.05 18 1 -0.04 0.01 -0.04 -0.05 -0.10 -0.11 0.01 0.10 0.06 19 1 -0.01 -0.08 0.04 -0.09 -0.14 0.08 0.08 0.03 -0.03 20 1 0.00 0.01 0.08 0.10 0.02 0.09 -0.07 -0.01 0.02 37 38 39 A A A Frequencies -- 1525.7458 1531.4854 1538.8364 Red. masses -- 1.0500 1.0423 1.0538 Frc consts -- 1.4401 1.4403 1.4703 IR Inten -- 10.0306 1.6136 10.0433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.01 -0.03 -0.02 0.00 0.00 -0.03 2 6 0.01 -0.02 0.02 0.00 -0.01 0.00 0.01 0.01 -0.02 3 6 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 4 6 -0.01 -0.02 0.02 0.00 0.01 0.00 -0.01 0.01 -0.02 5 6 0.00 -0.02 -0.01 -0.01 0.03 0.02 0.00 0.00 -0.03 6 1 -0.02 0.30 0.18 0.05 -0.40 -0.27 0.10 0.27 -0.01 7 1 0.23 -0.02 0.11 -0.28 0.02 -0.15 0.13 0.03 0.43 8 1 -0.23 0.06 -0.08 0.34 -0.08 0.11 -0.13 -0.29 0.09 9 1 -0.02 -0.03 -0.22 0.02 0.02 0.04 0.02 0.01 0.14 10 1 0.05 0.23 -0.07 -0.02 -0.06 0.03 0.04 -0.12 0.02 11 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 0.00 12 1 -0.20 0.23 -0.16 -0.02 0.10 0.03 0.14 -0.15 0.11 13 1 0.20 0.23 -0.16 -0.02 -0.10 -0.03 -0.14 -0.15 0.11 14 1 0.00 -0.03 0.23 -0.15 0.00 0.00 0.00 0.02 -0.14 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.03 -0.22 0.03 -0.02 -0.04 -0.02 0.01 0.14 17 1 -0.05 0.23 -0.07 -0.02 0.06 -0.03 -0.04 -0.12 0.02 18 1 0.02 0.30 0.18 0.05 0.40 0.27 -0.10 0.27 -0.01 19 1 0.23 0.06 -0.08 0.34 0.08 -0.11 0.13 -0.29 0.09 20 1 -0.23 -0.02 0.11 -0.28 -0.02 0.15 -0.13 0.03 0.43 40 41 42 A A A Frequencies -- 1539.9898 1547.6476 3012.7935 Red. masses -- 1.0528 1.0480 1.0686 Frc consts -- 1.4711 1.4790 5.7149 IR Inten -- 4.0304 2.8717 2.4007 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 2 6 0.02 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.05 -0.02 3 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.02 -0.01 0.02 0.01 -0.01 0.00 0.00 -0.05 0.02 5 6 0.01 -0.02 0.03 0.01 -0.02 0.00 0.00 0.00 0.00 6 1 -0.16 -0.12 0.17 -0.13 0.13 0.24 0.02 -0.01 0.02 7 1 -0.02 -0.05 -0.46 0.11 -0.04 -0.18 0.00 -0.02 0.00 8 1 -0.04 0.41 -0.18 -0.22 0.26 -0.16 0.00 -0.01 -0.02 9 1 -0.03 -0.01 -0.08 -0.02 -0.01 -0.01 0.03 0.67 -0.02 10 1 -0.04 0.08 -0.02 -0.03 0.02 -0.01 0.01 -0.08 -0.18 11 6 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 0.00 12 1 0.00 0.03 0.01 0.27 -0.25 0.26 0.00 0.00 0.00 13 1 0.00 -0.03 -0.01 -0.27 -0.25 0.26 0.00 0.00 0.00 14 1 -0.04 0.00 0.00 0.00 0.03 -0.18 0.00 0.00 0.00 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.01 0.08 0.02 -0.01 -0.01 0.03 -0.67 0.02 17 1 -0.04 -0.08 0.02 0.03 0.02 -0.01 0.01 0.08 0.18 18 1 -0.16 0.12 -0.17 0.13 0.13 0.24 0.02 0.01 -0.02 19 1 -0.04 -0.41 0.18 0.21 0.26 -0.16 0.00 0.01 0.02 20 1 -0.02 0.05 0.46 -0.11 -0.04 -0.18 0.00 0.02 0.00 43 44 45 A A A Frequencies -- 3022.4748 3043.2327 3060.3056 Red. masses -- 1.0670 1.0501 1.0362 Frc consts -- 5.7431 5.7298 5.7176 IR Inten -- 47.3520 30.8074 42.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 2 6 0.00 -0.05 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.05 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 6 1 0.03 -0.01 0.03 0.02 -0.01 0.02 0.32 -0.14 0.27 7 1 0.00 -0.03 0.00 0.00 0.01 0.00 0.02 0.36 -0.03 8 1 0.00 0.00 -0.01 0.01 -0.02 -0.04 0.06 -0.18 -0.41 9 1 0.03 0.65 -0.02 0.00 0.13 0.00 0.00 -0.01 0.00 10 1 0.01 -0.08 -0.19 0.00 -0.02 -0.05 0.00 0.01 0.04 11 6 0.00 0.01 0.00 0.00 -0.05 -0.03 0.00 0.00 0.00 12 1 0.04 0.02 -0.02 -0.25 -0.12 0.14 -0.01 -0.01 0.01 13 1 -0.04 0.02 -0.02 0.24 -0.12 0.14 -0.01 0.01 -0.01 14 1 0.00 -0.19 -0.01 0.00 0.87 0.06 0.00 0.00 0.00 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.65 -0.02 0.00 0.13 0.00 0.00 0.01 0.00 17 1 -0.01 -0.08 -0.19 0.00 -0.02 -0.05 0.00 -0.01 -0.03 18 1 -0.03 -0.01 0.03 -0.02 -0.01 0.02 0.30 0.13 -0.26 19 1 0.00 0.00 -0.01 -0.01 -0.02 -0.04 0.06 0.17 0.38 20 1 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 -0.34 0.03 46 47 48 A A A Frequencies -- 3061.0842 3077.8777 3084.4622 Red. masses -- 1.0366 1.0934 1.0940 Frc consts -- 5.7226 6.1029 6.1323 IR Inten -- 4.2525 2.0278 18.6672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.03 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.03 -0.05 5 6 0.03 0.00 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 6 1 -0.30 0.13 -0.26 -0.07 0.03 -0.05 -0.08 0.04 -0.07 7 1 -0.01 -0.33 0.03 0.00 -0.07 0.01 0.00 -0.08 0.01 8 1 -0.06 0.17 0.38 0.01 -0.04 -0.08 0.02 -0.05 -0.10 9 1 0.00 0.01 0.00 0.01 0.18 -0.01 0.01 0.20 -0.02 10 1 0.00 -0.01 -0.04 -0.04 0.22 0.63 -0.04 0.21 0.61 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 14 1 0.00 0.08 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.01 -0.18 0.01 -0.01 0.20 -0.02 17 1 0.00 -0.01 -0.04 -0.04 -0.22 -0.63 0.04 0.21 0.61 18 1 0.32 0.14 -0.27 -0.07 -0.03 0.06 0.08 0.04 -0.07 19 1 0.06 0.18 0.40 0.01 0.04 0.08 -0.02 -0.05 -0.10 20 1 0.02 -0.36 0.03 0.00 0.07 -0.01 0.00 -0.08 0.01 49 50 51 A A A Frequencies -- 3121.8090 3122.1093 3132.2032 Red. masses -- 1.1020 1.1004 1.0866 Frc consts -- 6.3277 6.3200 6.2809 IR Inten -- 12.8423 49.6465 27.2888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.03 0.00 -0.06 -0.01 -0.01 0.02 2 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 -0.03 0.00 -0.06 -0.02 0.00 -0.05 0.01 -0.01 0.02 6 1 0.40 -0.17 0.32 0.32 -0.14 0.26 -0.12 0.05 -0.10 7 1 -0.01 -0.06 -0.01 -0.01 -0.05 -0.01 0.01 0.12 -0.01 8 1 -0.08 0.21 0.45 -0.06 0.17 0.36 0.02 -0.05 -0.10 9 1 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.02 0.00 10 1 -0.01 0.04 0.13 -0.01 0.05 0.13 0.00 0.00 -0.01 11 6 -0.01 0.00 0.00 0.00 -0.02 0.01 0.00 -0.07 0.04 12 1 0.06 0.03 -0.04 0.15 0.06 -0.08 0.50 0.20 -0.28 13 1 0.04 -0.02 0.02 -0.16 0.06 -0.08 -0.50 0.20 -0.28 14 1 0.00 0.01 0.00 0.00 0.13 0.01 0.00 0.38 0.03 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.02 0.00 17 1 -0.01 -0.04 -0.11 0.01 0.05 0.15 0.00 0.00 -0.01 18 1 0.34 0.15 -0.28 -0.38 -0.17 0.31 0.12 0.05 -0.10 19 1 -0.07 -0.18 -0.38 0.08 0.20 0.43 -0.02 -0.05 -0.10 20 1 -0.01 0.05 0.01 0.01 -0.06 -0.01 -0.01 0.12 -0.01 52 53 54 A A A Frequencies -- 3139.8760 3141.3928 3162.0884 Red. masses -- 1.1022 1.1017 1.1032 Frc consts -- 6.4024 6.4057 6.4989 IR Inten -- 1.9928 32.8652 13.8728 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.01 -0.06 -0.01 0.00 -0.01 -0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 -0.06 -0.01 0.01 -0.06 -0.01 0.00 0.01 0.01 6 1 -0.16 0.06 -0.14 -0.13 0.05 -0.11 -0.01 0.01 -0.01 7 1 0.04 0.61 -0.05 0.04 0.58 -0.05 0.00 -0.04 0.00 8 1 -0.04 0.10 0.25 -0.04 0.11 0.27 0.01 -0.03 -0.07 9 1 0.01 0.06 0.00 0.01 0.06 0.00 0.00 0.00 0.00 10 1 -0.01 0.02 0.05 -0.01 0.02 0.06 0.00 0.00 -0.01 11 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.09 0.00 0.00 12 1 0.05 0.02 -0.03 -0.08 -0.03 0.05 0.56 0.25 -0.33 13 1 0.05 -0.02 0.03 0.08 -0.03 0.04 0.56 -0.25 0.33 14 1 0.00 0.00 0.00 0.00 -0.04 0.00 -0.02 0.00 0.00 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.06 0.00 -0.01 0.07 0.00 0.00 0.00 0.00 17 1 0.00 -0.02 -0.05 0.01 0.02 0.06 0.00 0.00 0.01 18 1 -0.15 -0.05 0.13 0.14 0.05 -0.12 -0.01 -0.01 0.01 19 1 -0.04 -0.10 -0.24 0.04 0.11 0.27 0.01 0.03 0.07 20 1 0.04 -0.59 0.05 -0.04 0.60 -0.05 0.00 0.04 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 35 and mass 78.91834 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 Molecular mass: 164.02006 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1030.961421 1158.371984 1752.895410 X 1.000000 -0.000157 -0.000003 Y 0.000157 0.999993 0.003611 Z 0.000003 -0.003611 0.999993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08401 0.07477 0.04941 Rotational constants (GHZ): 1.75054 1.55800 1.02958 Zero-point vibrational energy 473439.1 (Joules/Mol) 113.15467 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 159.77 165.56 258.37 291.16 341.16 (Kelvin) 347.51 420.98 430.64 465.32 486.12 588.33 717.33 745.05 1112.17 1129.58 1186.06 1292.30 1414.50 1462.89 1478.19 1537.88 1586.73 1596.78 1692.55 1729.41 1791.10 1879.57 1947.70 2003.51 2014.66 2071.08 2079.53 2081.76 2155.05 2173.13 2182.14 2195.21 2203.46 2214.04 2215.70 2226.72 4334.73 4348.66 4378.53 4403.09 4404.21 4428.37 4437.85 4491.58 4492.01 4506.54 4517.58 4519.76 4549.53 Zero-point correction= 0.180323 (Hartree/Particle) Thermal correction to Energy= 0.189701 Thermal correction to Enthalpy= 0.190645 Thermal correction to Gibbs Free Energy= 0.145986 Sum of electronic and zero-point Energies= -2808.015297 Sum of electronic and thermal Energies= -2808.005919 Sum of electronic and thermal Enthalpies= -2808.004975 Sum of electronic and thermal Free Energies= -2808.049634 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.039 33.963 93.993 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.193 Rotational 0.889 2.981 29.128 Vibrational 117.262 28.001 23.672 Vibration 1 0.607 1.940 3.251 Vibration 2 0.608 1.937 3.182 Vibration 3 0.629 1.867 2.333 Vibration 4 0.639 1.837 2.111 Vibration 5 0.656 1.784 1.824 Vibration 6 0.658 1.777 1.792 Vibration 7 0.688 1.688 1.459 Vibration 8 0.692 1.675 1.421 Vibration 9 0.708 1.629 1.293 Vibration 10 0.718 1.600 1.222 Vibration 11 0.773 1.451 0.930 Vibration 12 0.854 1.253 0.662 Vibration 13 0.873 1.210 0.615 Q Log10(Q) Ln(Q) Total Bot 0.709725D-67 -67.148910 -154.616079 Total V=0 0.622216D+16 15.793941 36.366893 Vib (Bot) 0.165966D-80 -80.779980 -186.002778 Vib (Bot) 1 0.184394D+01 0.265747 0.611904 Vib (Bot) 2 0.177792D+01 0.249911 0.575442 Vib (Bot) 3 0.111865D+01 0.048694 0.112122 Vib (Bot) 4 0.984420D+00 -0.006820 -0.015703 Vib (Bot) 5 0.828025D+00 -0.081957 -0.188712 Vib (Bot) 6 0.811250D+00 -0.090845 -0.209179 Vib (Bot) 7 0.652647D+00 -0.185321 -0.426719 Vib (Bot) 8 0.635624D+00 -0.196799 -0.453147 Vib (Bot) 9 0.580048D+00 -0.236536 -0.544644 Vib (Bot) 10 0.550307D+00 -0.259395 -0.597279 Vib (Bot) 11 0.433021D+00 -0.363491 -0.836968 Vib (Bot) 12 0.330067D+00 -0.481398 -1.108459 Vib (Bot) 13 0.312326D+00 -0.505392 -1.163709 Vib (V=0) 0.145503D+03 2.162871 4.980194 Vib (V=0) 1 0.241053D+01 0.382112 0.879845 Vib (V=0) 2 0.234689D+01 0.370492 0.853089 Vib (V=0) 3 0.172531D+01 0.236866 0.545405 Vib (V=0) 4 0.160412D+01 0.205237 0.472576 Vib (V=0) 5 0.146728D+01 0.166512 0.383408 Vib (V=0) 6 0.145296D+01 0.162253 0.373601 Vib (V=0) 7 0.132216D+01 0.121284 0.279267 Vib (V=0) 8 0.130871D+01 0.116845 0.269045 Vib (V=0) 9 0.126580D+01 0.102366 0.235708 Vib (V=0) 10 0.124353D+01 0.094656 0.217954 Vib (V=0) 11 0.116144D+01 0.064998 0.149664 Vib (V=0) 12 0.109912D+01 0.041045 0.094510 Vib (V=0) 13 0.108953D+01 0.037240 0.085748 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.825659D+08 7.916801 18.229107 Rotational 0.517928D+06 5.714270 13.157592 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010640 0.000006394 0.000013130 2 6 0.000009734 -0.000014287 -0.000005125 3 6 -0.000031862 0.000067867 0.000001564 4 6 0.000004616 -0.000018535 0.000013121 5 6 -0.000005791 0.000004147 0.000006844 6 1 0.000000418 0.000003082 -0.000003782 7 1 -0.000007186 -0.000004553 -0.000002916 8 1 0.000001951 -0.000003524 0.000010108 9 1 0.000001582 0.000004463 0.000002149 10 1 -0.000001923 0.000009879 0.000004172 11 6 -0.000004447 -0.000019646 -0.000013366 12 1 -0.000001067 -0.000012200 -0.000013624 13 1 -0.000000953 -0.000004713 -0.000009803 14 1 -0.000000742 -0.000002687 -0.000001551 15 35 0.000003376 -0.000024017 -0.000010706 16 1 0.000008174 0.000004745 0.000001195 17 1 0.000003486 0.000006907 0.000004304 18 1 0.000002152 0.000000803 0.000002528 19 1 0.000008892 0.000004991 -0.000003207 20 1 -0.000001050 -0.000009114 0.000004966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067867 RMS 0.000012540 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047870 RMS 0.000011779 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 --- 0.00215 0.00228 0.00278 0.00455 0.00585 Eigenvalues --- 0.03160 0.03668 0.03988 0.04051 0.04133 Eigenvalues --- 0.04640 0.04696 0.04803 0.04849 0.04868 Eigenvalues --- 0.04899 0.07122 0.07528 0.07917 0.08008 Eigenvalues --- 0.10868 0.11230 0.12616 0.12657 0.12844 Eigenvalues --- 0.13479 0.14769 0.14829 0.15455 0.15766 Eigenvalues --- 0.16517 0.16688 0.19526 0.20021 0.22527 Eigenvalues --- 0.23687 0.28226 0.28264 0.29938 0.31883 Eigenvalues --- 0.32501 0.32553 0.33154 0.33465 0.33785 Eigenvalues --- 0.33842 0.34019 0.34177 0.34220 0.34639 Eigenvalues --- 0.34887 0.35083 0.35265 0.35740 Angle between quadratic step and forces= 70.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032144 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89353 -0.00002 0.00000 -0.00004 -0.00004 2.89349 R2 2.07000 0.00000 0.00000 -0.00001 -0.00001 2.06999 R3 2.06959 0.00001 0.00000 0.00002 0.00002 2.06961 R4 2.06730 0.00001 0.00000 0.00001 0.00001 2.06731 R5 2.90835 -0.00005 0.00000 -0.00014 -0.00014 2.90822 R6 2.08090 0.00000 0.00000 0.00000 0.00000 2.08090 R7 2.07179 0.00000 0.00000 -0.00002 -0.00002 2.07177 R8 2.90819 0.00003 0.00000 0.00002 0.00002 2.90822 R9 2.88476 -0.00002 0.00000 -0.00010 -0.00010 2.88466 R10 3.85667 0.00002 0.00000 0.00041 0.00041 3.85708 R11 2.89350 0.00000 0.00000 -0.00001 -0.00001 2.89349 R12 2.08089 0.00000 0.00000 0.00001 0.00001 2.08090 R13 2.07179 0.00000 0.00000 -0.00002 -0.00002 2.07177 R14 2.07000 0.00000 0.00000 -0.00001 -0.00001 2.06999 R15 2.06731 0.00000 0.00000 0.00000 0.00000 2.06731 R16 2.06961 0.00000 0.00000 0.00000 0.00000 2.06961 R17 2.06376 -0.00001 0.00000 -0.00002 -0.00002 2.06374 R18 2.06373 0.00001 0.00000 0.00001 0.00001 2.06374 R19 2.07725 0.00000 0.00000 0.00001 0.00001 2.07726 A1 1.91831 0.00000 0.00000 0.00001 0.00001 1.91833 A2 1.95719 0.00000 0.00000 0.00003 0.00003 1.95722 A3 1.93495 -0.00001 0.00000 -0.00007 -0.00007 1.93488 A4 1.87433 0.00000 0.00000 0.00002 0.00002 1.87434 A5 1.88805 0.00000 0.00000 -0.00001 -0.00001 1.88804 A6 1.88866 0.00000 0.00000 0.00002 0.00002 1.88869 A7 2.04572 -0.00004 0.00000 -0.00012 -0.00012 2.04560 A8 1.90426 0.00002 0.00000 0.00004 0.00004 1.90430 A9 1.90907 0.00002 0.00000 0.00007 0.00007 1.90914 A10 1.85439 0.00001 0.00000 -0.00003 -0.00003 1.85436 A11 1.88620 0.00001 0.00000 0.00002 0.00002 1.88622 A12 1.85467 -0.00001 0.00000 0.00003 0.00003 1.85470 A13 1.91675 0.00000 0.00000 0.00011 0.00011 1.91685 A14 1.97692 -0.00003 0.00000 -0.00002 -0.00002 1.97691 A15 1.86441 0.00000 0.00000 -0.00015 -0.00015 1.86426 A16 1.97668 0.00004 0.00000 0.00022 0.00022 1.97691 A17 1.86435 -0.00001 0.00000 -0.00009 -0.00009 1.86426 A18 1.85666 0.00000 0.00000 -0.00011 -0.00011 1.85655 A19 2.04553 0.00002 0.00000 0.00007 0.00007 2.04560 A20 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A21 1.88625 -0.00001 0.00000 -0.00003 -0.00003 1.88622 A22 1.90430 -0.00001 0.00000 0.00000 0.00000 1.90430 A23 1.90915 -0.00001 0.00000 -0.00002 -0.00002 1.90914 A24 1.85473 0.00000 0.00000 -0.00003 -0.00003 1.85470 A25 1.91834 0.00000 0.00000 -0.00002 -0.00002 1.91832 A26 1.93496 -0.00001 0.00000 -0.00008 -0.00008 1.93488 A27 1.95714 0.00001 0.00000 0.00007 0.00007 1.95722 A28 1.88804 0.00000 0.00000 0.00000 0.00000 1.88804 A29 1.87437 -0.00001 0.00000 -0.00003 -0.00003 1.87434 A30 1.88865 0.00000 0.00000 0.00004 0.00004 1.88869 A31 1.94808 0.00000 0.00000 0.00001 0.00001 1.94809 A32 1.94811 0.00000 0.00000 -0.00001 -0.00001 1.94809 A33 1.90587 -0.00001 0.00000 -0.00004 -0.00004 1.90583 A34 1.88249 0.00000 0.00000 -0.00001 -0.00001 1.88248 A35 1.88868 0.00001 0.00000 0.00006 0.00006 1.88874 A36 1.88874 0.00000 0.00000 0.00000 0.00000 1.88874 D1 3.08058 0.00000 0.00000 0.00011 0.00011 3.08068 D2 -1.09537 -0.00001 0.00000 0.00001 0.00001 -1.09536 D3 0.92665 0.00000 0.00000 0.00011 0.00011 0.92676 D4 -1.11907 0.00000 0.00000 0.00015 0.00015 -1.11892 D5 0.98817 0.00000 0.00000 0.00006 0.00006 0.98822 D6 3.01019 0.00001 0.00000 0.00015 0.00015 3.01034 D7 0.99409 0.00000 0.00000 0.00015 0.00015 0.99424 D8 3.10133 -0.00001 0.00000 0.00006 0.00006 3.10139 D9 -1.15983 0.00001 0.00000 0.00015 0.00015 -1.15968 D10 -3.11028 0.00001 0.00000 0.00017 0.00017 -3.11011 D11 0.94369 -0.00002 0.00000 -0.00021 -0.00021 0.94348 D12 -1.09465 0.00000 0.00000 0.00003 0.00003 -1.09462 D13 1.03971 0.00001 0.00000 0.00022 0.00022 1.03992 D14 -1.18951 -0.00001 0.00000 -0.00016 -0.00016 -1.18967 D15 3.05533 0.00001 0.00000 0.00008 0.00008 3.05542 D16 -0.94475 0.00001 0.00000 0.00019 0.00019 -0.94456 D17 3.10922 -0.00002 0.00000 -0.00019 -0.00019 3.10904 D18 1.07088 0.00000 0.00000 0.00006 0.00006 1.07093 D19 3.11037 0.00000 0.00000 -0.00026 -0.00026 3.11011 D20 -1.03972 0.00000 0.00000 -0.00021 -0.00021 -1.03993 D21 0.94482 0.00000 0.00000 -0.00026 -0.00026 0.94456 D22 -0.94347 -0.00001 0.00000 -0.00002 -0.00002 -0.94349 D23 1.18963 -0.00001 0.00000 0.00003 0.00003 1.18966 D24 -3.10902 -0.00001 0.00000 -0.00002 -0.00002 -3.10904 D25 1.09470 0.00000 0.00000 -0.00009 -0.00009 1.09461 D26 -3.05538 0.00001 0.00000 -0.00004 -0.00004 -3.05542 D27 -1.07085 0.00000 0.00000 -0.00009 -0.00009 -1.07094 D28 -3.09751 0.00002 0.00000 0.00080 0.00080 -3.09671 D29 -0.98935 0.00001 0.00000 0.00078 0.00078 -0.98857 D30 1.09821 0.00001 0.00000 0.00074 0.00074 1.09895 D31 0.98807 0.00000 0.00000 0.00047 0.00047 0.98854 D32 3.09623 0.00000 0.00000 0.00046 0.00046 3.09669 D33 -1.09940 0.00000 0.00000 0.00042 0.00042 -1.09898 D34 -1.05462 0.00000 0.00000 0.00053 0.00053 -1.05409 D35 1.05354 -0.00001 0.00000 0.00051 0.00051 1.05406 D36 3.14110 -0.00001 0.00000 0.00048 0.00048 3.14158 D37 -3.08109 0.00000 0.00000 0.00040 0.00040 -3.08069 D38 -0.99460 0.00000 0.00000 0.00034 0.00034 -0.99425 D39 1.11852 0.00001 0.00000 0.00039 0.00039 1.11891 D40 1.09500 0.00000 0.00000 0.00035 0.00035 1.09535 D41 -3.10169 -0.00001 0.00000 0.00029 0.00029 -3.10140 D42 -0.98857 0.00000 0.00000 0.00034 0.00034 -0.98823 D43 -0.92717 0.00000 0.00000 0.00040 0.00040 -0.92677 D44 1.15933 0.00000 0.00000 0.00034 0.00034 1.15967 D45 -3.01074 0.00001 0.00000 0.00039 0.00039 -3.01035 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001472 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-4.583957D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5312 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0954 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,20) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.539 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1012 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5389 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5266 -DE/DX = 0.0 ! ! R10 R(3,15) 2.0409 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5312 -DE/DX = 0.0 ! ! R12 R(4,9) 1.1012 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0963 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0954 -DE/DX = 0.0 ! ! R15 R(5,7) 1.094 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0952 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0921 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0921 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0992 -DE/DX = 0.0 ! ! A1 A(2,1,18) 109.9113 -DE/DX = 0.0 ! ! A2 A(2,1,19) 112.1388 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.8645 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.3911 -DE/DX = 0.0 ! ! A5 A(18,1,20) 108.1771 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.2124 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.2109 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.1061 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.3816 -DE/DX = 0.0 ! ! A10 A(3,2,16) 106.249 -DE/DX = 0.0 ! ! A11 A(3,2,17) 108.0711 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.2646 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.8215 -DE/DX = 0.0 ! ! A14 A(2,3,11) 113.2694 -DE/DX = 0.0 ! ! A15 A(2,3,15) 106.8226 -DE/DX = 0.0 ! ! A16 A(4,3,11) 113.2556 -DE/DX = 0.0 ! ! A17 A(4,3,15) 106.8191 -DE/DX = 0.0 ! ! A18 A(11,3,15) 106.3788 -DE/DX = 0.0 ! ! A19 A(3,4,5) 117.2004 -DE/DX = 0.0 ! ! A20 A(3,4,9) 106.247 -DE/DX = 0.0 ! ! A21 A(3,4,10) 108.074 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.1084 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.3864 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.2682 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.9128 -DE/DX = 0.0 ! ! A26 A(4,5,7) 110.8651 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.1361 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.1765 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.3934 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.2114 -DE/DX = 0.0 ! ! A31 A(3,11,12) 111.617 -DE/DX = 0.0 ! ! A32 A(3,11,13) 111.6184 -DE/DX = 0.0 ! ! A33 A(3,11,14) 109.1984 -DE/DX = 0.0 ! ! A34 A(12,11,13) 107.8588 -DE/DX = 0.0 ! ! A35 A(12,11,14) 108.2135 -DE/DX = 0.0 ! ! A36 A(13,11,14) 108.2169 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 176.504 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -62.76 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 53.0934 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -64.1182 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) 56.6178 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 172.4712 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 56.9572 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) 177.6932 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) -66.4534 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.2058 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 54.0696 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) -62.7189 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 59.5708 -DE/DX = 0.0 ! ! D14 D(16,2,3,11) -68.1537 -DE/DX = 0.0 ! ! D15 D(16,2,3,15) 175.0577 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -54.1302 -DE/DX = 0.0 ! ! D17 D(17,2,3,11) 178.1453 -DE/DX = 0.0 ! ! D18 D(17,2,3,15) 61.3567 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.2108 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -59.5714 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 54.134 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) -54.057 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) 68.1608 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -178.1338 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) 62.7217 -DE/DX = 0.0 ! ! D26 D(15,3,4,9) -175.0605 -DE/DX = 0.0 ! ! D27 D(15,3,4,10) -61.3551 -DE/DX = 0.0 ! ! D28 D(2,3,11,12) -177.4743 -DE/DX = 0.0 ! ! D29 D(2,3,11,13) -56.6855 -DE/DX = 0.0 ! ! D30 D(2,3,11,14) 62.9227 -DE/DX = 0.0 ! ! D31 D(4,3,11,12) 56.6121 -DE/DX = 0.0 ! ! D32 D(4,3,11,13) 177.4009 -DE/DX = 0.0 ! ! D33 D(4,3,11,14) -62.9909 -DE/DX = 0.0 ! ! D34 D(15,3,11,12) -60.4251 -DE/DX = 0.0 ! ! D35 D(15,3,11,13) 60.3636 -DE/DX = 0.0 ! ! D36 D(15,3,11,14) 179.9719 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -176.5334 -DE/DX = 0.0 ! ! D38 D(3,4,5,7) -56.9861 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 64.0866 -DE/DX = 0.0 ! ! D40 D(9,4,5,6) 62.7388 -DE/DX = 0.0 ! ! D41 D(9,4,5,7) -177.7139 -DE/DX = 0.0 ! ! D42 D(9,4,5,8) -56.6412 -DE/DX = 0.0 ! ! D43 D(10,4,5,6) -53.1228 -DE/DX = 0.0 ! ! D44 D(10,4,5,7) 66.4245 -DE/DX = 0.0 ! ! D45 D(10,4,5,8) -172.5027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C6H13Br1\BESSELMAN\20-May-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C6H13Br 3-bromo-3-methylpentane\\0,1\C,-0.0432890652,0.065201143 7,-0.000366125\C,-0.0149746875,0.0178516104,1.5298298707\C,1.366462097 5,0.0086884332,2.2081905083\C,1.1975022286,-0.0856096381,3.7349276172\ C,2.4742248547,-0.1494822163,4.5777794507\H,2.2173314625,-0.2759792899 ,5.6350882128\H,3.0991589219,-0.9947748575,4.2749344035\H,3.0708822615 ,0.7649833842,4.4929760218\H,0.6111782404,0.7968188991,4.0350882695\H, 0.572306826,-0.9590063217,3.9546504422\C,2.2606539407,1.1661495198,1.7 710830083\H,3.248064062,1.108814121,2.2341187332\H,2.3990344862,1.1808 365029,0.6879064606\H,1.7951728624,2.1157381772,2.0709534444\Br,2.3062 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File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 08:18:55 2019.