Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/409587/Gau-205956.inp" -scrdir="/scratch/webmo-1704971/409587/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 205958. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ C10H11Br Wittig prod Z isomer conf 2 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 Br 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 C 2 B13 1 A12 3 D11 0 C 14 B14 2 A13 1 D12 0 H 15 B15 14 A14 2 D13 0 H 15 B16 14 A15 2 D14 0 H 15 B17 14 A16 2 D15 0 H 14 B18 15 A17 16 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.51799 B2 1.4865 B3 1.40805 B4 1.38457 B5 1.38683 B6 1.38932 B7 1.40743 B8 1.07985 B9 1.08411 B10 1.08143 B11 1.92339 B12 1.0756 B13 1.34774 B14 1.50656 B15 1.09687 B16 1.09668 B17 1.10095 B18 1.08656 B19 1.09018 B20 1.09607 B21 1.09399 A1 116.20057 A2 123.43987 A3 120.67245 A4 122.27551 A5 117.67399 A6 116.66866 A7 120.09005 A8 119.45828 A9 121.04791 A10 118.7195 A11 121.10249 A12 116.9102 A13 131.76629 A14 110.01862 A15 112.26007 A16 112.39224 A17 113.57729 A18 110.54622 A19 111.74942 A20 111.7635 D1 -175.75311 D2 -179.8172 D3 -0.42758 D4 0.2118 D5 0.43601 D6 179.99509 D7 -179.8482 D8 -179.91559 D9 179.31887 D10 -178.80307 D11 179.64831 D12 -178.95884 D13 173.78641 D14 -67.10474 D15 54.50704 D16 -6.32599 D17 178.17884 D18 -62.2235 D19 57.99577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.518 estimate D2E/DX2 ! ! R2 R(1,20) 1.0902 estimate D2E/DX2 ! ! R3 R(1,21) 1.0961 estimate D2E/DX2 ! ! R4 R(1,22) 1.094 estimate D2E/DX2 ! ! R5 R(2,3) 1.4865 estimate D2E/DX2 ! ! R6 R(2,14) 1.3477 estimate D2E/DX2 ! ! R7 R(3,4) 1.4081 estimate D2E/DX2 ! ! R8 R(3,8) 1.4074 estimate D2E/DX2 ! ! R9 R(4,5) 1.3846 estimate D2E/DX2 ! ! R10 R(4,13) 1.0756 estimate D2E/DX2 ! ! R11 R(5,6) 1.3868 estimate D2E/DX2 ! ! R12 R(5,12) 1.9234 estimate D2E/DX2 ! ! R13 R(6,7) 1.3893 estimate D2E/DX2 ! ! R14 R(6,11) 1.0814 estimate D2E/DX2 ! ! R15 R(7,8) 1.3884 estimate D2E/DX2 ! ! R16 R(7,10) 1.0841 estimate D2E/DX2 ! ! R17 R(8,9) 1.0798 estimate D2E/DX2 ! ! R18 R(14,15) 1.5066 estimate D2E/DX2 ! ! R19 R(14,19) 1.0866 estimate D2E/DX2 ! ! R20 R(15,16) 1.0969 estimate D2E/DX2 ! ! R21 R(15,17) 1.0967 estimate D2E/DX2 ! ! R22 R(15,18) 1.101 estimate D2E/DX2 ! ! A1 A(2,1,20) 110.5462 estimate D2E/DX2 ! ! A2 A(2,1,21) 111.7494 estimate D2E/DX2 ! ! A3 A(2,1,22) 111.7635 estimate D2E/DX2 ! ! A4 A(20,1,21) 107.4286 estimate D2E/DX2 ! ! A5 A(20,1,22) 107.8844 estimate D2E/DX2 ! ! A6 A(21,1,22) 107.2637 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.2006 estimate D2E/DX2 ! ! A8 A(1,2,14) 116.9102 estimate D2E/DX2 ! ! A9 A(3,2,14) 126.8882 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.4399 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.891 estimate D2E/DX2 ! ! A12 A(4,3,8) 116.6687 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.6725 estimate D2E/DX2 ! ! A14 A(3,4,13) 121.1025 estimate D2E/DX2 ! ! A15 A(5,4,13) 118.2208 estimate D2E/DX2 ! ! A16 A(4,5,6) 122.2755 estimate D2E/DX2 ! ! A17 A(4,5,12) 118.7195 estimate D2E/DX2 ! ! A18 A(6,5,12) 119.0045 estimate D2E/DX2 ! ! A19 A(5,6,7) 117.674 estimate D2E/DX2 ! ! A20 A(5,6,11) 121.0479 estimate D2E/DX2 ! ! A21 A(7,6,11) 121.278 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.9108 estimate D2E/DX2 ! ! A23 A(6,7,10) 119.4583 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.6307 estimate D2E/DX2 ! ! A25 A(3,8,7) 121.7972 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.09 estimate D2E/DX2 ! ! A27 A(7,8,9) 118.1123 estimate D2E/DX2 ! ! A28 A(2,14,15) 131.7663 estimate D2E/DX2 ! ! A29 A(2,14,19) 114.6563 estimate D2E/DX2 ! ! A30 A(15,14,19) 113.5773 estimate D2E/DX2 ! ! A31 A(14,15,16) 110.0186 estimate D2E/DX2 ! ! A32 A(14,15,17) 112.2601 estimate D2E/DX2 ! ! A33 A(14,15,18) 112.3922 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.0579 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.1254 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.7108 estimate D2E/DX2 ! ! D1 D(20,1,2,3) 178.1788 estimate D2E/DX2 ! ! D2 D(20,1,2,14) -2.1729 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -62.2235 estimate D2E/DX2 ! ! D4 D(21,1,2,14) 117.4248 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 57.9958 estimate D2E/DX2 ! ! D6 D(22,1,2,14) -122.3559 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -175.7531 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 3.9859 estimate D2E/DX2 ! ! D9 D(14,2,3,4) 4.639 estimate D2E/DX2 ! ! D10 D(14,2,3,8) -175.622 estimate D2E/DX2 ! ! D11 D(1,2,14,15) -178.9588 estimate D2E/DX2 ! ! D12 D(1,2,14,19) 1.1545 estimate D2E/DX2 ! ! D13 D(3,2,14,15) 0.6466 estimate D2E/DX2 ! ! D14 D(3,2,14,19) -179.24 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -179.8172 estimate D2E/DX2 ! ! D16 D(2,3,4,13) 0.9437 estimate D2E/DX2 ! ! D17 D(8,3,4,5) 0.436 estimate D2E/DX2 ! ! D18 D(8,3,4,13) -178.8031 estimate D2E/DX2 ! ! D19 D(2,3,8,7) 179.9815 estimate D2E/DX2 ! ! D20 D(2,3,8,9) 0.2388 estimate D2E/DX2 ! ! D21 D(4,3,8,7) -0.2622 estimate D2E/DX2 ! ! D22 D(4,3,8,9) 179.9951 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.4276 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.3189 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 178.833 estimate D2E/DX2 ! ! D26 D(13,4,5,12) -1.4206 estimate D2E/DX2 ! ! D27 D(4,5,6,7) 0.2118 estimate D2E/DX2 ! ! D28 D(4,5,6,11) -179.9156 estimate D2E/DX2 ! ! D29 D(12,5,6,7) -179.534 estimate D2E/DX2 ! ! D30 D(12,5,6,11) 0.3387 estimate D2E/DX2 ! ! D31 D(5,6,7,8) -0.0298 estimate D2E/DX2 ! ! D32 D(5,6,7,10) -179.8482 estimate D2E/DX2 ! ! D33 D(11,6,7,8) -179.9021 estimate D2E/DX2 ! ! D34 D(11,6,7,10) 0.2795 estimate D2E/DX2 ! ! D35 D(6,7,8,3) 0.0643 estimate D2E/DX2 ! ! D36 D(6,7,8,9) 179.812 estimate D2E/DX2 ! ! D37 D(10,7,8,3) 179.8825 estimate D2E/DX2 ! ! D38 D(10,7,8,9) -0.3699 estimate D2E/DX2 ! ! D39 D(2,14,15,16) 173.7864 estimate D2E/DX2 ! ! D40 D(2,14,15,17) -67.1047 estimate D2E/DX2 ! ! D41 D(2,14,15,18) 54.507 estimate D2E/DX2 ! ! D42 D(19,14,15,16) -6.326 estimate D2E/DX2 ! ! D43 D(19,14,15,17) 112.7829 estimate D2E/DX2 ! ! D44 D(19,14,15,18) -125.6054 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 112 maximum allowed number of steps= 132. 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 1.517993 3 6 0 1.333768 0.000000 2.174304 4 6 0 1.512627 -0.087012 3.568240 5 6 0 2.782792 -0.078273 4.119271 6 6 0 3.927273 0.006308 3.340609 7 6 0 3.765917 0.088407 1.963140 8 6 0 2.500531 0.084817 1.391794 9 1 0 2.427506 0.153694 0.316624 10 1 0 4.641183 0.153171 1.326732 11 1 0 4.909977 0.010192 3.792027 12 35 0 2.961325 -0.179941 6.031662 13 1 0 0.670806 -0.174052 4.232072 14 6 0 -1.201777 0.007377 2.127969 15 6 0 -1.587998 0.030166 3.584002 16 1 0 -2.674791 0.141056 3.682504 17 1 0 -1.310881 -0.895976 4.101854 18 1 0 -1.125979 0.868840 4.127385 19 1 0 -2.052924 -0.007296 1.452740 20 1 0 -1.020315 -0.032442 -0.382612 21 1 0 0.474431 0.900734 -0.406145 22 1 0 0.538470 -0.861591 -0.405627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517993 0.000000 3 C 2.550791 1.486500 0.000000 4 C 3.876589 2.549338 1.408055 0.000000 5 C 4.971766 3.810080 2.426663 1.384569 0.000000 6 C 5.155888 4.329601 2.843690 2.427146 1.386832 7 C 4.247807 3.793165 2.442899 2.772081 2.375546 8 C 2.863030 2.505150 1.407428 2.396330 2.746889 9 H 2.452888 2.712876 2.161217 3.386436 3.826247 10 H 4.829519 4.647646 3.417723 3.856152 3.362359 11 H 6.203825 5.411027 3.925099 3.406100 2.154027 12 Br 6.721813 5.401392 4.190528 2.859337 1.923395 13 H 4.288439 2.801161 2.168922 1.075598 2.117164 14 C 2.443886 1.347737 2.535979 3.074293 4.455268 15 C 3.920168 2.605963 3.244206 3.102878 4.404779 16 H 4.553596 3.443764 4.285220 4.195181 5.479424 17 H 4.398453 3.032742 3.392992 2.985191 4.174578 18 H 4.365549 2.971808 3.258798 2.861562 4.021888 19 H 2.514956 2.053974 3.462715 4.146667 5.522643 20 H 1.090178 2.157404 3.475713 4.693400 5.893444 21 H 1.096066 2.176858 2.865048 4.224834 5.173623 22 H 1.093994 2.175455 2.833881 4.164201 5.111289 6 7 8 9 10 6 C 0.000000 7 C 1.389316 0.000000 8 C 2.416534 1.388398 0.000000 9 H 3.378684 2.122880 1.079846 0.000000 10 H 2.141714 1.084112 2.142730 2.433245 0.000000 11 H 1.081435 2.158662 3.401781 4.273369 2.484024 12 Br 2.865223 4.155990 4.670203 5.749602 5.006920 13 H 3.381096 3.846642 3.388523 4.303969 4.930717 14 C 5.270450 4.971088 3.775585 4.058827 5.899442 15 C 5.520690 5.594193 4.639486 5.178348 6.626695 16 H 6.612284 6.666461 5.659901 6.112507 7.685914 17 H 5.369531 5.596159 4.778415 5.422667 6.650495 18 H 5.186360 5.405893 4.609743 5.259334 6.451046 19 H 6.271124 5.841967 4.554795 4.625034 6.697216 20 H 6.192133 5.331527 3.944443 3.522932 5.916829 21 H 5.173034 4.136093 2.829026 2.212457 4.574224 22 H 5.125575 4.114604 2.824198 2.262942 4.567609 11 12 13 14 15 11 H 0.000000 12 Br 2.974787 0.000000 13 H 4.265929 2.912908 0.000000 14 C 6.334243 5.710107 2.822540 0.000000 15 C 6.501335 5.170254 2.358792 1.506558 0.000000 16 H 7.586688 6.114522 3.405046 2.145744 1.096868 17 H 6.294141 4.742215 2.113106 2.173516 1.096678 18 H 6.105940 4.629499 2.080149 2.178423 1.100955 19 H 7.345377 6.792572 3.895024 1.086555 2.181706 20 H 7.252434 7.551034 4.916834 2.517446 4.007519 21 H 6.171854 6.985546 4.765164 3.166938 4.575235 22 H 6.122939 6.911842 4.690254 3.194163 4.608063 16 17 18 19 20 16 H 0.000000 17 H 1.763955 0.000000 18 H 1.768165 1.774659 0.000000 19 H 2.319606 2.891053 2.963203 0.000000 20 H 4.392329 4.576085 4.600386 2.106046 0.000000 21 H 5.216489 5.170838 4.807830 3.266113 1.762282 22 H 5.295580 4.872235 5.129619 3.301314 1.765738 21 22 21 H 0.000000 22 H 1.763489 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 3.889976 0.738579 0.093818 2 6 0 2.682873 -0.179511 0.028136 3 6 0 1.353410 0.485036 0.003901 4 6 0 0.133830 -0.218173 0.031075 5 6 0 -1.073120 0.459681 0.002466 6 6 0 -1.144134 1.843888 -0.044771 7 6 0 0.051595 2.550928 -0.067693 8 6 0 1.271972 1.889312 -0.043336 9 1 0 2.173401 2.483438 -0.065854 10 1 0 0.029820 3.634274 -0.102128 11 1 0 -2.097979 2.353071 -0.065116 12 35 0 -2.705254 -0.557772 0.021849 13 1 0 0.112822 -1.292127 0.086682 14 6 0 2.925709 -1.504659 -0.009379 15 6 0 2.002466 -2.691998 -0.096354 16 1 0 2.585775 -3.613324 -0.214794 17 1 0 1.392740 -2.811215 0.807374 18 1 0 1.317925 -2.628885 -0.956308 19 1 0 3.977523 -1.774089 0.031840 20 1 0 4.810949 0.157029 0.139600 21 1 0 3.955001 1.387630 -0.787013 22 1 0 3.858455 1.387739 0.973830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3369561 0.4388904 0.3319964 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 801.9424597137 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.28D-06 NBF= 389 NBsUse= 387 1.00D-06 EigRej= 9.23D-07 NBFU= 387 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -2961.92662463 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.81720 -62.47143 -56.29125 -56.28738 -56.28729 Alpha occ. eigenvalues -- -10.23459 -10.20056 -10.19106 -10.18890 -10.18769 Alpha occ. eigenvalues -- -10.18732 -10.18287 -10.17970 -10.17575 -10.17064 Alpha occ. eigenvalues -- -8.68985 -6.52083 -6.50843 -6.50821 -2.63122 Alpha occ. eigenvalues -- -2.62757 -2.62748 -2.61756 -2.61753 -0.88585 Alpha occ. eigenvalues -- -0.83068 -0.80264 -0.76042 -0.74694 -0.72470 Alpha occ. eigenvalues -- -0.66183 -0.63053 -0.60647 -0.55067 -0.51269 Alpha occ. eigenvalues -- -0.48851 -0.46640 -0.45316 -0.43572 -0.43206 Alpha occ. eigenvalues -- -0.42528 -0.41628 -0.39485 -0.39372 -0.38720 Alpha occ. eigenvalues -- -0.37451 -0.34756 -0.34168 -0.32287 -0.29297 Alpha occ. eigenvalues -- -0.29269 -0.25327 -0.23410 Alpha virt. eigenvalues -- -0.05159 -0.02725 -0.01684 -0.00077 0.00956 Alpha virt. eigenvalues -- 0.01056 0.02580 0.02657 0.03169 0.03899 Alpha virt. eigenvalues -- 0.04062 0.05684 0.05796 0.05905 0.06500 Alpha virt. eigenvalues -- 0.06949 0.07811 0.08341 0.08457 0.08879 Alpha virt. eigenvalues -- 0.09333 0.10732 0.11011 0.11499 0.12539 Alpha virt. eigenvalues -- 0.12769 0.13038 0.13999 0.14175 0.15198 Alpha virt. eigenvalues -- 0.15308 0.15989 0.16309 0.16630 0.17266 Alpha virt. eigenvalues -- 0.17963 0.18234 0.18671 0.19749 0.20617 Alpha virt. eigenvalues -- 0.20860 0.20962 0.21326 0.21466 0.21748 Alpha virt. eigenvalues -- 0.22177 0.22707 0.22888 0.23402 0.23962 Alpha virt. eigenvalues -- 0.24635 0.25306 0.25905 0.26971 0.27373 Alpha virt. eigenvalues -- 0.27715 0.28423 0.29021 0.29827 0.30333 Alpha virt. eigenvalues -- 0.31686 0.32428 0.33027 0.34436 0.35563 Alpha virt. eigenvalues -- 0.36361 0.36749 0.38603 0.39641 0.40365 Alpha virt. eigenvalues -- 0.42031 0.42724 0.44166 0.44407 0.45856 Alpha virt. eigenvalues -- 0.47470 0.50069 0.50489 0.50847 0.50907 Alpha virt. eigenvalues -- 0.52052 0.52789 0.53035 0.54031 0.54427 Alpha virt. eigenvalues -- 0.54916 0.56197 0.56804 0.57429 0.58443 Alpha virt. eigenvalues -- 0.59241 0.59485 0.59765 0.60170 0.60817 Alpha virt. eigenvalues -- 0.61708 0.62245 0.62519 0.63469 0.64729 Alpha virt. eigenvalues -- 0.65395 0.66339 0.67108 0.67640 0.69041 Alpha virt. eigenvalues -- 0.69157 0.69681 0.71056 0.72279 0.72864 Alpha virt. eigenvalues -- 0.72938 0.74419 0.75722 0.76768 0.77554 Alpha virt. eigenvalues -- 0.78659 0.78867 0.80445 0.80573 0.81215 Alpha virt. eigenvalues -- 0.83137 0.83501 0.83985 0.85622 0.86181 Alpha virt. eigenvalues -- 0.88184 0.89215 0.90090 0.92048 0.93289 Alpha virt. eigenvalues -- 0.96907 0.97600 0.99549 1.01108 1.01931 Alpha virt. eigenvalues -- 1.03817 1.05207 1.07511 1.09021 1.10494 Alpha virt. eigenvalues -- 1.12242 1.12617 1.14997 1.15310 1.17786 Alpha virt. eigenvalues -- 1.17880 1.19074 1.20750 1.22284 1.24319 Alpha virt. eigenvalues -- 1.25850 1.27087 1.28505 1.28730 1.30519 Alpha virt. eigenvalues -- 1.32579 1.32881 1.34196 1.34985 1.35749 Alpha virt. eigenvalues -- 1.39321 1.39796 1.42923 1.45259 1.45916 Alpha virt. eigenvalues -- 1.46864 1.47274 1.50826 1.51632 1.54787 Alpha virt. eigenvalues -- 1.57329 1.58869 1.60817 1.64108 1.65934 Alpha virt. eigenvalues -- 1.70551 1.70832 1.73228 1.74602 1.76065 Alpha virt. eigenvalues -- 1.77903 1.82350 1.82951 1.85594 1.86078 Alpha virt. eigenvalues -- 1.87951 1.89075 1.90840 1.92455 1.95804 Alpha virt. eigenvalues -- 1.98102 1.98469 2.02207 2.03829 2.12119 Alpha virt. eigenvalues -- 2.12337 2.17246 2.18504 2.20709 2.22122 Alpha virt. eigenvalues -- 2.22504 2.24954 2.26160 2.29827 2.30762 Alpha virt. eigenvalues -- 2.32233 2.34299 2.35411 2.36767 2.37615 Alpha virt. eigenvalues -- 2.39939 2.45880 2.52812 2.53430 2.57323 Alpha virt. eigenvalues -- 2.62251 2.62830 2.63874 2.64909 2.66889 Alpha virt. eigenvalues -- 2.67962 2.72359 2.73543 2.76338 2.78944 Alpha virt. eigenvalues -- 2.79116 2.80776 2.81181 2.82409 2.84379 Alpha virt. eigenvalues -- 2.86486 2.91341 2.93973 2.96658 2.98396 Alpha virt. eigenvalues -- 2.99531 3.00667 3.03986 3.05571 3.07731 Alpha virt. eigenvalues -- 3.11790 3.13708 3.14658 3.18204 3.18847 Alpha virt. eigenvalues -- 3.19827 3.22086 3.23041 3.24336 3.25050 Alpha virt. eigenvalues -- 3.27791 3.30538 3.32031 3.34467 3.34853 Alpha virt. eigenvalues -- 3.35642 3.37002 3.39872 3.40089 3.42471 Alpha virt. eigenvalues -- 3.45744 3.46781 3.49115 3.50218 3.51952 Alpha virt. eigenvalues -- 3.52521 3.54735 3.56328 3.56780 3.57459 Alpha virt. eigenvalues -- 3.58339 3.60521 3.61057 3.61732 3.62263 Alpha virt. eigenvalues -- 3.66643 3.68480 3.69759 3.71464 3.71726 Alpha virt. eigenvalues -- 3.75526 3.76522 3.80003 3.81557 3.82247 Alpha virt. eigenvalues -- 3.85802 3.87332 3.89654 3.91907 3.93053 Alpha virt. eigenvalues -- 3.93533 3.98182 4.00980 4.02978 4.09640 Alpha virt. eigenvalues -- 4.15232 4.18855 4.21456 4.23848 4.27235 Alpha virt. eigenvalues -- 4.31701 4.36835 4.47368 4.48723 4.58884 Alpha virt. eigenvalues -- 4.66781 4.79047 4.81949 5.07108 5.27655 Alpha virt. eigenvalues -- 6.20104 6.25052 6.25850 6.42071 6.43555 Alpha virt. eigenvalues -- 6.98391 7.56822 7.69558 7.87781 23.66337 Alpha virt. eigenvalues -- 23.83206 23.96217 24.00425 24.01575 24.03891 Alpha virt. eigenvalues -- 24.08626 24.15775 24.18455 24.33802 48.12224 Alpha virt. eigenvalues -- 289.77615 289.90611 290.104621020.96266 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.800100 -0.494829 0.253300 -0.131838 -0.071522 0.004157 2 C -0.494829 8.826756 -2.223863 0.062105 0.766453 -0.128505 3 C 0.253300 -2.223863 8.055068 -0.047272 -1.052653 -0.241634 4 C -0.131838 0.062105 -0.047272 6.659132 0.049060 -0.678837 5 C -0.071522 0.766453 -1.052653 0.049060 7.013165 0.244544 6 C 0.004157 -0.128505 -0.241634 -0.678837 0.244544 6.399631 7 C -0.125846 0.681113 -0.446279 -0.359966 0.010677 0.422801 8 C 0.115975 -1.915951 1.268491 0.228592 -0.833826 -0.123192 9 H -0.009193 -0.009150 -0.054987 0.006753 0.001412 0.020728 10 H 0.000675 0.003789 0.012909 0.004516 0.010794 -0.046528 11 H 0.000305 -0.002857 -0.004310 -0.026646 -0.096510 0.469998 12 Br -0.000357 0.001091 0.079929 0.097570 -0.172263 0.066200 13 H -0.001628 -0.034442 -0.039511 0.425972 -0.041589 -0.002382 14 C 0.191690 0.033748 -0.279856 0.312801 -0.121781 -0.048440 15 C -0.126451 -0.005000 -0.025596 0.018038 0.040560 -0.003012 16 H 0.005477 0.039752 0.000986 -0.004488 -0.001933 -0.000169 17 H 0.002539 -0.013495 -0.013420 -0.004368 -0.002117 -0.001278 18 H 0.002560 -0.048490 0.014447 0.000259 -0.014613 -0.001413 19 H -0.017811 -0.008216 0.010047 -0.011662 -0.001169 -0.000294 20 H 0.399232 -0.056161 0.037571 -0.008897 -0.001509 0.000411 21 H 0.398332 0.023698 -0.076380 -0.007208 0.001226 -0.001974 22 H 0.389916 0.023642 -0.056276 0.007944 0.004017 -0.000492 7 8 9 10 11 12 1 C -0.125846 0.115975 -0.009193 0.000675 0.000305 -0.000357 2 C 0.681113 -1.915951 -0.009150 0.003789 -0.002857 0.001091 3 C -0.446279 1.268491 -0.054987 0.012909 -0.004310 0.079929 4 C -0.359966 0.228592 0.006753 0.004516 -0.026646 0.097570 5 C 0.010677 -0.833826 0.001412 0.010794 -0.096510 -0.172263 6 C 0.422801 -0.123192 0.020728 -0.046528 0.469998 0.066200 7 C 6.087375 -0.319960 -0.001991 0.385917 -0.039269 0.042778 8 C -0.319960 7.710984 0.371338 -0.035234 0.038606 0.006984 9 H -0.001991 0.371338 0.586356 -0.006585 -0.000405 -0.000261 10 H 0.385917 -0.035234 -0.006585 0.586294 -0.005674 -0.000388 11 H -0.039269 0.038606 -0.000405 -0.005674 0.559738 -0.006174 12 Br 0.042778 0.006984 -0.000261 -0.000388 -0.006174 34.960826 13 H -0.004285 0.028080 -0.000510 0.000072 0.000030 -0.006093 14 C -0.089291 -0.368315 0.003705 0.001164 -0.000533 0.009719 15 C 0.000962 -0.002066 0.000106 0.000015 0.000056 -0.000567 16 H 0.000040 0.001189 -0.000000 0.000000 -0.000000 -0.000027 17 H 0.000950 0.000425 0.000003 -0.000000 -0.000000 0.000310 18 H -0.000624 -0.000795 0.000004 -0.000000 0.000000 0.000080 19 H 0.002813 0.011766 -0.000044 -0.000001 0.000000 0.000034 20 H -0.000579 0.013852 0.000376 -0.000002 -0.000000 -0.000011 21 H 0.028507 0.007721 -0.000721 0.000021 0.000001 0.000008 22 H 0.014731 -0.003754 -0.001274 0.000016 0.000000 -0.000004 13 14 15 16 17 18 1 C -0.001628 0.191690 -0.126451 0.005477 0.002539 0.002560 2 C -0.034442 0.033748 -0.005000 0.039752 -0.013495 -0.048490 3 C -0.039511 -0.279856 -0.025596 0.000986 -0.013420 0.014447 4 C 0.425972 0.312801 0.018038 -0.004488 -0.004368 0.000259 5 C -0.041589 -0.121781 0.040560 -0.001933 -0.002117 -0.014613 6 C -0.002382 -0.048440 -0.003012 -0.000169 -0.001278 -0.001413 7 C -0.004285 -0.089291 0.000962 0.000040 0.000950 -0.000624 8 C 0.028080 -0.368315 -0.002066 0.001189 0.000425 -0.000795 9 H -0.000510 0.003705 0.000106 -0.000000 0.000003 0.000004 10 H 0.000072 0.001164 0.000015 0.000000 -0.000000 -0.000000 11 H 0.000030 -0.000533 0.000056 -0.000000 -0.000000 0.000000 12 Br -0.006093 0.009719 -0.000567 -0.000027 0.000310 0.000080 13 H 0.563677 0.001439 -0.009083 0.000822 0.001488 -0.002641 14 C 0.001439 6.280343 0.092352 -0.039208 -0.056211 -0.030873 15 C -0.009083 0.092352 5.384346 0.371672 0.438956 0.435892 16 H 0.000822 -0.039208 0.371672 0.566558 -0.028069 -0.025577 17 H 0.001488 -0.056211 0.438956 -0.028069 0.561706 -0.038777 18 H -0.002641 -0.030873 0.435892 -0.025577 -0.038777 0.559483 19 H 0.000066 0.343317 -0.025529 -0.011960 0.004464 0.004984 20 H -0.000025 -0.025698 0.009225 -0.000133 0.000013 0.000007 21 H 0.000020 -0.019103 0.000999 0.000020 -0.000084 0.000178 22 H 0.000030 -0.022266 -0.000516 0.000002 0.000173 -0.000082 19 20 21 22 1 C -0.017811 0.399232 0.398332 0.389916 2 C -0.008216 -0.056161 0.023698 0.023642 3 C 0.010047 0.037571 -0.076380 -0.056276 4 C -0.011662 -0.008897 -0.007208 0.007944 5 C -0.001169 -0.001509 0.001226 0.004017 6 C -0.000294 0.000411 -0.001974 -0.000492 7 C 0.002813 -0.000579 0.028507 0.014731 8 C 0.011766 0.013852 0.007721 -0.003754 9 H -0.000044 0.000376 -0.000721 -0.001274 10 H -0.000001 -0.000002 0.000021 0.000016 11 H 0.000000 -0.000000 0.000001 0.000000 12 Br 0.000034 -0.000011 0.000008 -0.000004 13 H 0.000066 -0.000025 0.000020 0.000030 14 C 0.343317 -0.025698 -0.019103 -0.022266 15 C -0.025529 0.009225 0.000999 -0.000516 16 H -0.011960 -0.000133 0.000020 0.000002 17 H 0.004464 0.000013 -0.000084 0.000173 18 H 0.004984 0.000007 0.000178 -0.000082 19 H 0.619197 0.005589 0.000989 0.000850 20 H 0.005589 0.560310 -0.025397 -0.023743 21 H 0.000989 -0.025397 0.584448 -0.045362 22 H 0.000850 -0.023743 -0.045362 0.581263 Mulliken charges: 1 1 C -0.584784 2 C 0.478810 3 C 0.829289 4 C -0.591562 5 C 0.269579 6 C -0.350321 7 C -0.290572 8 C -0.200910 9 H 0.094340 10 H 0.088228 11 H 0.113645 12 Br -0.079384 13 H 0.120492 14 C -0.168704 15 C -0.595360 16 H 0.125046 17 H 0.146792 18 H 0.145991 19 H 0.072570 20 H 0.115569 21 H 0.130060 22 H 0.131184 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.207971 2 C 0.478810 3 C 0.829289 4 C -0.471070 5 C 0.269579 6 C -0.236676 7 C -0.202344 8 C -0.106569 12 Br -0.079384 14 C -0.096134 15 C -0.177530 Electronic spatial extent (au): = 3065.8653 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9537 Y= 0.5594 Z= -0.0288 Tot= 2.0324 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.9487 YY= -71.4894 ZZ= -83.4227 XY= -1.8077 XZ= 0.1118 YZ= -0.1949 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3382 YY= 5.7975 ZZ= -6.1357 XY= -1.8077 XZ= 0.1118 YZ= -0.1949 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -69.0081 YYY= -9.3123 ZZZ= 0.9858 XYY= -24.0690 XXY= -6.4106 XXZ= 0.3971 XZZ= -31.6172 YZZ= -9.3525 YYZ= -0.7640 XYZ= 0.2946 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2497.5335 YYYY= -1070.2000 ZZZZ= -115.1090 XXXY= 42.7969 XXXZ= 0.0269 YYYX= 26.4895 YYYZ= -2.8218 ZZZX= -1.5906 ZZZY= 0.3583 XXYY= -580.2302 XXZZ= -470.3102 YYZZ= -222.8864 XXYZ= -0.6909 YYXZ= -2.0938 ZZXY= 21.8102 N-N= 8.019424597137D+02 E-N=-8.655768141663D+03 KE= 2.957296339176D+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 0.000046902 0.000667928 0.000047539 2 6 -0.000360587 0.000044494 -0.000001418 3 6 0.000361300 0.000425841 -0.000262961 4 6 -0.000287832 -0.000620201 0.000155800 5 6 0.000294233 0.000156354 -0.000250109 6 6 -0.000391898 0.000384231 0.000244659 7 6 -0.000103887 -0.000420242 -0.000036878 8 6 -0.000244866 0.000443818 0.000230486 9 1 -0.000110085 -0.000085940 0.000106945 10 1 -0.000303628 0.000101813 0.000220247 11 1 -0.000171687 -0.000015870 0.000013564 12 35 0.000032899 -0.000326236 -0.000082239 13 1 0.000645417 0.000187889 -0.000563353 14 6 -0.000652655 -0.000511883 0.000303661 15 6 -0.000792750 0.003507111 0.001393775 16 1 0.003949787 -0.000541746 -0.000782349 17 1 -0.000335485 0.001361576 -0.000230870 18 1 -0.001856059 -0.003891208 -0.001895552 19 1 0.000216425 0.000254019 0.000533697 20 1 0.000534225 -0.000184870 0.000377800 21 1 -0.000352758 -0.001139147 0.000546935 22 1 -0.000117011 0.000202272 -0.000069381 ------------------------------------------------------------------- Cartesian Forces: Max 0.003949787 RMS 0.000973748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004678185 RMS 0.000727482 Search for a local minimum. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00528 0.00679 0.00945 0.01366 0.01528 Eigenvalues --- 0.01662 0.02023 0.02106 0.02136 0.02204 Eigenvalues --- 0.02236 0.02248 0.02257 0.02279 0.02780 Eigenvalues --- 0.06908 0.06962 0.07094 0.07235 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17154 0.22000 0.22000 0.23458 0.23504 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.30561 Eigenvalues --- 0.31699 0.33577 0.33836 0.34031 0.34052 Eigenvalues --- 0.34121 0.34355 0.34792 0.35214 0.35502 Eigenvalues --- 0.35822 0.36013 0.36531 0.41630 0.42196 Eigenvalues --- 0.45489 0.46499 0.47657 0.48049 0.55506 RFO step: Lambda=-3.70500594D-04 EMin= 5.27940544D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05740301 RMS(Int)= 0.00072599 Iteration 2 RMS(Cart)= 0.00127143 RMS(Int)= 0.00000849 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86859 -0.00090 0.00000 -0.00295 -0.00295 2.86564 R2 2.06014 -0.00063 0.00000 -0.00180 -0.00180 2.05834 R3 2.07126 -0.00129 0.00000 -0.00378 -0.00378 2.06748 R4 2.06735 -0.00019 0.00000 -0.00056 -0.00056 2.06679 R5 2.80908 -0.00035 0.00000 -0.00103 -0.00103 2.80804 R6 2.54685 -0.00078 0.00000 -0.00140 -0.00140 2.54545 R7 2.66084 -0.00034 0.00000 -0.00077 -0.00077 2.66006 R8 2.65965 -0.00077 0.00000 -0.00172 -0.00172 2.65793 R9 2.61646 -0.00029 0.00000 -0.00061 -0.00061 2.61585 R10 2.03259 -0.00087 0.00000 -0.00237 -0.00237 2.03021 R11 2.62073 -0.00074 0.00000 -0.00155 -0.00155 2.61919 R12 3.63469 -0.00006 0.00000 -0.00036 -0.00036 3.63433 R13 2.62543 -0.00011 0.00000 -0.00022 -0.00022 2.62520 R14 2.04362 -0.00015 0.00000 -0.00042 -0.00042 2.04320 R15 2.62369 -0.00026 0.00000 -0.00052 -0.00052 2.62317 R16 2.04868 -0.00037 0.00000 -0.00104 -0.00104 2.04764 R17 2.04061 -0.00010 0.00000 -0.00029 -0.00029 2.04032 R18 2.84698 -0.00170 0.00000 -0.00537 -0.00537 2.84161 R19 2.05329 -0.00050 0.00000 -0.00143 -0.00143 2.05186 R20 2.07278 -0.00404 0.00000 -0.01185 -0.01185 2.06092 R21 2.07242 -0.00134 0.00000 -0.00394 -0.00394 2.06848 R22 2.08050 -0.00468 0.00000 -0.01392 -0.01392 2.06659 A1 1.92940 -0.00024 0.00000 -0.00135 -0.00135 1.92804 A2 1.95040 -0.00008 0.00000 -0.00026 -0.00026 1.95013 A3 1.95064 0.00022 0.00000 0.00105 0.00105 1.95169 A4 1.87498 0.00027 0.00000 0.00228 0.00228 1.87726 A5 1.88294 -0.00006 0.00000 -0.00074 -0.00074 1.88220 A6 1.87211 -0.00011 0.00000 -0.00093 -0.00093 1.87118 A7 2.02808 -0.00006 0.00000 -0.00024 -0.00024 2.02785 A8 2.04047 -0.00003 0.00000 -0.00011 -0.00011 2.04035 A9 2.21462 0.00009 0.00000 0.00034 0.00034 2.21496 A10 2.15443 -0.00008 0.00000 -0.00031 -0.00032 2.15411 A11 2.09249 0.00004 0.00000 0.00015 0.00014 2.09263 A12 2.03625 0.00004 0.00000 0.00014 0.00013 2.03638 A13 2.10613 0.00015 0.00000 0.00061 0.00061 2.10674 A14 2.11364 -0.00012 0.00000 -0.00062 -0.00063 2.11301 A15 2.06334 -0.00003 0.00000 -0.00003 -0.00003 2.06331 A16 2.13411 -0.00013 0.00000 -0.00056 -0.00057 2.13354 A17 2.07205 0.00012 0.00000 0.00050 0.00049 2.07253 A18 2.07702 0.00002 0.00000 0.00009 0.00008 2.07710 A19 2.05380 -0.00003 0.00000 -0.00011 -0.00012 2.05368 A20 2.11268 -0.00007 0.00000 -0.00048 -0.00049 2.11220 A21 2.11670 0.00010 0.00000 0.00060 0.00059 2.11729 A22 2.11029 0.00012 0.00000 0.00058 0.00058 2.11087 A23 2.08494 -0.00005 0.00000 -0.00026 -0.00026 2.08468 A24 2.08795 -0.00006 0.00000 -0.00032 -0.00032 2.08763 A25 2.12576 -0.00015 0.00000 -0.00066 -0.00066 2.12510 A26 2.09597 -0.00005 0.00000 -0.00044 -0.00043 2.09553 A27 2.06145 0.00020 0.00000 0.00109 0.00109 2.06254 A28 2.29976 -0.00035 0.00000 -0.00159 -0.00163 2.29812 A29 2.00113 0.00047 0.00000 0.00264 0.00260 2.00373 A30 1.98230 -0.00012 0.00000 -0.00103 -0.00107 1.98123 A31 1.92019 -0.00076 0.00000 -0.00478 -0.00478 1.91541 A32 1.95931 0.00054 0.00000 0.00314 0.00313 1.96244 A33 1.96161 0.00058 0.00000 0.00395 0.00395 1.96556 A34 1.86851 0.00002 0.00000 -0.00052 -0.00051 1.86800 A35 1.86969 0.00019 0.00000 0.00171 0.00171 1.87140 A36 1.87991 -0.00061 0.00000 -0.00371 -0.00371 1.87620 D1 3.10981 -0.00006 0.00000 -0.00007 -0.00007 3.10974 D2 -0.03792 -0.00007 0.00000 -0.00091 -0.00091 -0.03883 D3 -1.08600 0.00007 0.00000 0.00173 0.00173 -1.08428 D4 2.04945 0.00005 0.00000 0.00089 0.00089 2.05034 D5 1.01222 0.00002 0.00000 0.00109 0.00109 1.01331 D6 -2.13551 0.00001 0.00000 0.00025 0.00025 -2.13526 D7 -3.06747 0.00071 0.00000 0.07022 0.07022 -2.99725 D8 0.06957 0.00059 0.00000 0.06269 0.06269 0.13226 D9 0.08097 0.00073 0.00000 0.07116 0.07116 0.15213 D10 -3.06518 0.00060 0.00000 0.06363 0.06363 -3.00155 D11 -3.12342 0.00028 0.00000 0.01435 0.01436 -3.10906 D12 0.02015 -0.00002 0.00000 -0.00461 -0.00462 0.01553 D13 0.01129 0.00027 0.00000 0.01340 0.01341 0.02470 D14 -3.12833 -0.00003 0.00000 -0.00556 -0.00557 -3.13390 D15 -3.13840 -0.00011 0.00000 -0.00612 -0.00612 3.13866 D16 0.01647 -0.00004 0.00000 -0.00269 -0.00269 0.01378 D17 0.00761 0.00001 0.00000 0.00119 0.00119 0.00880 D18 -3.12070 0.00009 0.00000 0.00462 0.00462 -3.11609 D19 3.14127 0.00004 0.00000 0.00281 0.00281 -3.13911 D20 0.00417 0.00004 0.00000 0.00289 0.00289 0.00706 D21 -0.00458 -0.00008 0.00000 -0.00423 -0.00423 -0.00880 D22 3.14151 -0.00008 0.00000 -0.00415 -0.00415 3.13736 D23 -0.00746 0.00011 0.00000 0.00466 0.00466 -0.00280 D24 3.12970 0.00030 0.00000 0.01275 0.01275 -3.14073 D25 3.12122 0.00004 0.00000 0.00132 0.00132 3.12255 D26 -0.02479 0.00022 0.00000 0.00941 0.00942 -0.01538 D27 0.00370 -0.00016 0.00000 -0.00729 -0.00729 -0.00359 D28 -3.14012 0.00000 0.00000 0.00020 0.00020 -3.13992 D29 -3.13346 -0.00035 0.00000 -0.01540 -0.01540 3.13433 D30 0.00591 -0.00018 0.00000 -0.00792 -0.00792 -0.00201 D31 -0.00052 0.00009 0.00000 0.00415 0.00415 0.00363 D32 -3.13894 0.00005 0.00000 0.00230 0.00230 -3.13664 D33 -3.13988 -0.00008 0.00000 -0.00335 -0.00335 3.13995 D34 0.00488 -0.00012 0.00000 -0.00520 -0.00520 -0.00032 D35 0.00112 0.00003 0.00000 0.00157 0.00157 0.00270 D36 3.13831 0.00003 0.00000 0.00149 0.00149 3.13980 D37 3.13954 0.00007 0.00000 0.00343 0.00343 -3.14021 D38 -0.00646 0.00007 0.00000 0.00334 0.00334 -0.00311 D39 3.03315 -0.00008 0.00000 -0.00978 -0.00978 3.02337 D40 -1.17120 -0.00021 0.00000 -0.01162 -0.01162 -1.18282 D41 0.95133 -0.00019 0.00000 -0.01126 -0.01125 0.94008 D42 -0.11041 0.00022 0.00000 0.00902 0.00902 -0.10139 D43 1.96843 0.00008 0.00000 0.00719 0.00718 1.97561 D44 -2.19223 0.00011 0.00000 0.00755 0.00754 -2.18468 Item Value Threshold Converged? Maximum Force 0.004678 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.258414 0.001800 NO RMS Displacement 0.057381 0.001200 NO Predicted change in Energy=-1.889976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000008 -0.051874 0.003189 2 6 0 -0.000216 -0.015114 1.519173 3 6 0 1.333112 -0.003865 2.175044 4 6 0 1.514971 -0.139864 3.564252 5 6 0 2.784513 -0.124943 4.115774 6 6 0 3.925294 0.018998 3.341864 7 6 0 3.761101 0.146521 1.968310 8 6 0 2.496315 0.134035 1.396437 9 1 0 2.420478 0.238142 0.324454 10 1 0 4.633802 0.256008 1.335446 11 1 0 4.907667 0.026438 3.793427 12 35 0 2.967798 -0.316688 6.020598 13 1 0 0.676583 -0.273026 4.222723 14 6 0 -1.201448 0.012229 2.128018 15 6 0 -1.584857 0.087995 3.580057 16 1 0 -2.664923 0.209444 3.670082 17 1 0 -1.317314 -0.819368 4.130733 18 1 0 -1.119926 0.933804 4.094241 19 1 0 -2.053623 -0.010462 1.455530 20 1 0 -1.019980 -0.090044 -0.377047 21 1 0 0.478369 0.834742 -0.423497 22 1 0 0.534218 -0.924928 -0.382267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516430 0.000000 3 C 2.548809 1.485953 0.000000 4 C 3.870920 2.548274 1.407645 0.000000 5 C 4.967108 3.809082 2.426449 1.384246 0.000000 6 C 5.153605 4.328162 2.842780 2.425768 1.386014 7 C 4.248162 3.791484 2.441411 2.770225 2.374662 8 C 2.864830 2.503991 1.406516 2.395303 2.746802 9 H 2.458861 2.711319 2.160004 3.385132 3.826023 10 H 4.831329 4.645576 3.415701 3.853751 3.360836 11 H 6.201383 5.409368 3.923968 3.404491 2.152813 12 Br 6.714694 5.400266 4.190268 2.859303 1.923205 13 H 4.279151 2.798885 2.167133 1.074342 2.115830 14 C 2.441824 1.346996 2.535047 3.076497 4.456218 15 C 3.914761 2.601723 3.239914 3.108232 4.407237 16 H 4.540512 3.431836 4.273748 4.195799 5.477847 17 H 4.400115 3.033450 3.393305 2.967233 4.160221 18 H 4.354597 2.963978 3.252681 2.894190 4.045498 19 H 2.515633 2.054399 3.462328 4.147085 5.522460 20 H 1.089225 2.154341 3.472411 4.686395 5.887344 21 H 1.094064 2.173768 2.861165 4.233975 5.181146 22 H 1.093700 2.174594 2.833095 4.141644 5.092757 6 7 8 9 10 6 C 0.000000 7 C 1.389199 0.000000 8 C 2.416589 1.388121 0.000000 9 H 3.378943 2.123187 1.079693 0.000000 10 H 2.140998 1.083564 2.141833 2.433356 0.000000 11 H 1.081213 2.158723 3.401729 4.273722 2.483823 12 Br 2.864455 4.155110 4.669938 5.749213 5.005418 13 H 3.378655 3.843520 3.386002 4.301042 4.927050 14 C 5.268487 4.966934 3.771405 4.052435 5.893873 15 C 5.515729 5.583944 4.628853 5.163740 6.613489 16 H 6.601133 6.647840 5.640348 6.087311 7.663164 17 H 5.367505 5.603510 4.788436 5.438491 6.662271 18 H 5.182391 5.381805 4.582027 5.218208 6.416832 19 H 6.269495 5.839401 4.552615 4.621549 6.693809 20 H 6.188532 5.330610 3.944589 3.526551 5.917570 21 H 5.169592 4.119554 2.806289 2.164983 4.549334 22 H 5.124407 4.133520 2.852194 2.325976 4.599101 11 12 13 14 15 11 H 0.000000 12 Br 2.973402 0.000000 13 H 4.263337 2.912718 0.000000 14 C 6.332067 5.713404 2.827749 0.000000 15 C 6.496321 5.181378 2.378544 1.503716 0.000000 16 H 7.575805 6.126115 3.421090 2.135091 1.090594 17 H 6.291228 4.710251 2.069440 2.171600 1.094592 18 H 6.102923 4.688717 2.168039 2.173012 1.093590 19 H 7.343478 6.793253 3.896193 1.085798 2.177855 20 H 7.248684 7.542122 4.906088 2.513711 4.001182 21 H 6.168832 7.003529 4.780565 3.163628 4.565411 22 H 6.121158 6.876697 4.653083 3.192543 4.606139 16 17 18 19 20 16 H 0.000000 17 H 1.756901 0.000000 18 H 1.758302 1.764627 0.000000 19 H 2.307875 2.890189 2.954018 0.000000 20 H 4.378902 4.576069 4.588101 2.105490 0.000000 21 H 5.198911 5.167356 4.793153 3.264367 1.761373 22 H 5.286099 4.879190 5.121543 3.303130 1.764254 21 22 21 H 0.000000 22 H 1.761038 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 3.880844 0.739123 0.196431 2 6 0 2.681267 -0.177720 0.055096 3 6 0 1.352335 0.484855 0.000429 4 6 0 0.133354 -0.217960 0.040443 5 6 0 -1.073932 0.457299 -0.010771 6 6 0 -1.145410 1.838631 -0.099367 7 6 0 0.049978 2.545637 -0.131982 8 6 0 1.270639 1.886587 -0.081785 9 1 0 2.172058 2.480122 -0.111740 10 1 0 0.027621 3.627058 -0.196313 11 1 0 -2.099485 2.345952 -0.136612 12 35 0 -2.705512 -0.559096 0.049261 13 1 0 0.113297 -1.288648 0.126672 14 6 0 2.929551 -1.499733 -0.015870 15 6 0 2.015453 -2.680615 -0.192232 16 1 0 2.606505 -3.588056 -0.321093 17 1 0 1.367465 -2.840626 0.675315 18 1 0 1.371236 -2.586280 -1.070881 19 1 0 3.978866 -1.770448 0.052021 20 1 0 4.799560 0.157391 0.259357 21 1 0 3.976490 1.415777 -0.657951 22 1 0 3.814837 1.359485 1.094749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3384558 0.4383592 0.3324153 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 802.2000345594 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.54D-06 NBF= 389 NBsUse= 387 1.00D-06 EigRej= 9.55D-07 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409587/Gau-205958.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000560 0.000267 -0.000655 Ang= -0.10 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2961.92687544 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0016 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 0.000065011 -0.000167611 -0.000003511 2 6 -0.000361939 -0.000308301 -0.000128589 3 6 0.000258911 0.000421917 0.000145688 4 6 -0.000139100 -0.000262126 -0.000287712 5 6 0.000031147 -0.000089316 0.000088551 6 6 -0.000025473 -0.000085711 -0.000027742 7 6 0.000024027 0.000086472 -0.000038647 8 6 -0.000024724 0.000355134 0.000078801 9 1 0.000000030 -0.000109970 -0.000035594 10 1 0.000019239 0.000065506 0.000005787 11 1 0.000006326 0.000061419 -0.000006989 12 35 -0.000005501 -0.000037507 0.000007344 13 1 -0.000439048 -0.000047741 0.000070235 14 6 0.000128446 0.000396662 -0.000045996 15 6 0.000117979 0.000399195 0.000060714 16 1 -0.000002294 -0.000097639 0.000027591 17 1 -0.000468068 0.000011702 0.000129842 18 1 0.000739397 -0.000325027 0.000077608 19 1 0.000023138 -0.000140618 -0.000010407 20 1 0.000009765 -0.000004536 -0.000020436 21 1 -0.000270346 -0.000109519 -0.000107700 22 1 0.000313077 -0.000012384 0.000021165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739397 RMS 0.000197614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001635032 RMS 0.000330225 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.51D-04 DEPred=-1.89D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 5.0454D-01 4.2758D-01 Trust test= 1.33D+00 RLast= 1.43D-01 DXMaxT set to 4.28D-01 ITU= 1 0 Eigenvalues --- 0.00321 0.00547 0.00893 0.01371 0.01523 Eigenvalues --- 0.01672 0.02022 0.02106 0.02136 0.02199 Eigenvalues --- 0.02235 0.02247 0.02258 0.02297 0.02921 Eigenvalues --- 0.06892 0.06960 0.07109 0.07233 0.15745 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16365 Eigenvalues --- 0.17155 0.21690 0.22020 0.23425 0.23505 Eigenvalues --- 0.24639 0.24999 0.25000 0.25015 0.30618 Eigenvalues --- 0.31852 0.33798 0.33828 0.34049 0.34106 Eigenvalues --- 0.34342 0.34783 0.35205 0.35495 0.35820 Eigenvalues --- 0.36011 0.36303 0.41516 0.42156 0.44428 Eigenvalues --- 0.45690 0.47172 0.48012 0.48784 0.55423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.33736148D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.13743750 RMS(Int)= 0.00422665 Iteration 2 RMS(Cart)= 0.00730340 RMS(Int)= 0.00005116 Iteration 3 RMS(Cart)= 0.00002018 RMS(Int)= 0.00004982 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86564 0.00012 -0.00590 0.00247 -0.00343 2.86220 R2 2.05834 -0.00000 -0.00360 0.00114 -0.00246 2.05588 R3 2.06748 -0.00017 -0.00756 0.00166 -0.00590 2.06158 R4 2.06679 0.00016 -0.00111 0.00105 -0.00006 2.06673 R5 2.80804 -0.00026 -0.00207 -0.00053 -0.00260 2.80544 R6 2.54545 -0.00037 -0.00280 -0.00013 -0.00293 2.54253 R7 2.66006 -0.00030 -0.00155 -0.00060 -0.00214 2.65792 R8 2.65793 -0.00007 -0.00345 0.00083 -0.00262 2.65531 R9 2.61585 0.00003 -0.00122 0.00048 -0.00074 2.61511 R10 2.03021 0.00039 -0.00475 0.00316 -0.00159 2.02862 R11 2.61919 0.00012 -0.00309 0.00140 -0.00169 2.61749 R12 3.63433 0.00001 -0.00072 0.00032 -0.00040 3.63393 R13 2.62520 0.00012 -0.00044 0.00056 0.00012 2.62532 R14 2.04320 0.00000 -0.00084 0.00028 -0.00056 2.04264 R15 2.62317 0.00002 -0.00105 0.00043 -0.00062 2.62254 R16 2.04764 0.00002 -0.00207 0.00074 -0.00133 2.04631 R17 2.04032 0.00002 -0.00058 0.00029 -0.00029 2.04003 R18 2.84161 0.00019 -0.01074 0.00433 -0.00642 2.83520 R19 2.05186 -0.00001 -0.00286 0.00087 -0.00199 2.04987 R20 2.06092 -0.00001 -0.02371 0.00752 -0.01619 2.04473 R21 2.06848 -0.00006 -0.00788 0.00224 -0.00564 2.06284 R22 2.06659 0.00010 -0.02783 0.00932 -0.01852 2.04807 A1 1.92804 0.00002 -0.00270 0.00117 -0.00153 1.92651 A2 1.95013 0.00025 -0.00052 0.00238 0.00186 1.95200 A3 1.95169 -0.00016 0.00210 -0.00206 0.00005 1.95174 A4 1.87726 -0.00017 0.00456 -0.00325 0.00131 1.87858 A5 1.88220 0.00012 -0.00149 0.00201 0.00052 1.88272 A6 1.87118 -0.00008 -0.00185 -0.00035 -0.00221 1.86897 A7 2.02785 0.00065 -0.00047 0.00411 0.00361 2.03145 A8 2.04035 0.00099 -0.00023 0.00612 0.00586 2.04622 A9 2.21496 -0.00164 0.00069 -0.01030 -0.00963 2.20533 A10 2.15411 -0.00112 -0.00065 -0.00660 -0.00727 2.14683 A11 2.09263 0.00079 0.00028 0.00480 0.00505 2.09768 A12 2.03638 0.00033 0.00026 0.00185 0.00209 2.03847 A13 2.10674 -0.00007 0.00123 -0.00101 0.00021 2.10695 A14 2.11301 -0.00018 -0.00125 -0.00141 -0.00268 2.11033 A15 2.06331 0.00026 -0.00006 0.00241 0.00235 2.06566 A16 2.13354 -0.00011 -0.00113 -0.00026 -0.00143 2.13211 A17 2.07253 0.00004 0.00098 -0.00008 0.00087 2.07340 A18 2.07710 0.00007 0.00016 0.00036 0.00050 2.07760 A19 2.05368 0.00008 -0.00024 0.00081 0.00054 2.05422 A20 2.11220 -0.00002 -0.00097 0.00011 -0.00088 2.11131 A21 2.11729 -0.00006 0.00119 -0.00090 0.00027 2.11756 A22 2.11087 -0.00005 0.00116 -0.00054 0.00061 2.11148 A23 2.08468 0.00001 -0.00052 0.00013 -0.00039 2.08430 A24 2.08763 0.00004 -0.00064 0.00041 -0.00022 2.08741 A25 2.12510 -0.00018 -0.00132 -0.00084 -0.00217 2.12293 A26 2.09553 0.00009 -0.00087 0.00086 -0.00000 2.09553 A27 2.06254 0.00010 0.00219 -0.00002 0.00217 2.06471 A28 2.29812 -0.00101 -0.00327 -0.00603 -0.00956 2.28856 A29 2.00373 0.00047 0.00520 0.00152 0.00645 2.01019 A30 1.98123 0.00054 -0.00214 0.00451 0.00210 1.98333 A31 1.91541 0.00009 -0.00955 0.00477 -0.00478 1.91064 A32 1.96244 0.00033 0.00627 -0.00016 0.00611 1.96855 A33 1.96556 -0.00029 0.00789 -0.00486 0.00303 1.96859 A34 1.86800 -0.00032 -0.00103 -0.00364 -0.00465 1.86335 A35 1.87140 0.00038 0.00342 0.00508 0.00851 1.87991 A36 1.87620 -0.00019 -0.00742 -0.00100 -0.00843 1.86776 D1 3.10974 -0.00006 -0.00014 -0.03208 -0.03219 3.07755 D2 -0.03883 -0.00017 -0.00182 -0.04262 -0.04448 -0.08332 D3 -1.08428 -0.00009 0.00346 -0.03383 -0.03034 -1.11462 D4 2.05034 -0.00020 0.00178 -0.04438 -0.04263 2.00770 D5 1.01331 -0.00012 0.00218 -0.03406 -0.03184 0.98147 D6 -2.13526 -0.00023 0.00050 -0.04460 -0.04414 -2.17940 D7 -2.99725 0.00041 0.14044 0.02170 0.16217 -2.83508 D8 0.13226 0.00042 0.12538 0.02694 0.15235 0.28461 D9 0.15213 0.00052 0.14232 0.03338 0.17566 0.32779 D10 -3.00155 0.00052 0.12726 0.03861 0.16585 -2.83571 D11 -3.10906 -0.00012 0.02872 -0.00975 0.01899 -3.09007 D12 0.01553 -0.00024 -0.00924 -0.00931 -0.01862 -0.00309 D13 0.02470 -0.00023 0.02682 -0.02150 0.00538 0.03008 D14 -3.13390 -0.00035 -0.01114 -0.02107 -0.03222 3.11706 D15 3.13866 -0.00001 -0.01224 0.00334 -0.00886 3.12980 D16 0.01378 0.00003 -0.00538 0.00383 -0.00153 0.01225 D17 0.00880 -0.00002 0.00238 -0.00176 0.00062 0.00942 D18 -3.11609 0.00002 0.00923 -0.00127 0.00795 -3.10813 D19 -3.13911 -0.00005 0.00562 -0.00611 -0.00045 -3.13956 D20 0.00706 -0.00004 0.00578 -0.00518 0.00063 0.00769 D21 -0.00880 -0.00006 -0.00846 -0.00128 -0.00974 -0.01855 D22 3.13736 -0.00004 -0.00829 -0.00035 -0.00866 3.12870 D23 -0.00280 0.00007 0.00932 0.00160 0.01093 0.00813 D24 -3.14073 0.00005 0.02550 -0.00505 0.02046 -3.12027 D25 3.12255 0.00003 0.00264 0.00109 0.00374 3.12628 D26 -0.01538 0.00001 0.01883 -0.00557 0.01326 -0.00211 D27 -0.00359 -0.00004 -0.01457 0.00163 -0.01294 -0.01653 D28 -3.13992 -0.00006 0.00039 -0.00443 -0.00404 3.13922 D29 3.13433 -0.00002 -0.03080 0.00830 -0.02249 3.11183 D30 -0.00201 -0.00004 -0.01584 0.00225 -0.01359 -0.01560 D31 0.00363 -0.00003 0.00831 -0.00466 0.00365 0.00728 D32 -3.13664 -0.00001 0.00460 -0.00217 0.00244 -3.13420 D33 3.13995 -0.00001 -0.00670 0.00141 -0.00529 3.13466 D34 -0.00032 0.00001 -0.01040 0.00390 -0.00650 -0.00682 D35 0.00270 0.00008 0.00315 0.00459 0.00775 0.01044 D36 3.13980 0.00007 0.00298 0.00368 0.00667 -3.13671 D37 -3.14021 0.00006 0.00686 0.00210 0.00896 -3.13126 D38 -0.00311 0.00005 0.00669 0.00119 0.00788 0.00477 D39 3.02337 -0.00024 -0.01955 -0.06784 -0.08736 2.93600 D40 -1.18282 -0.00037 -0.02323 -0.06931 -0.09253 -1.27534 D41 0.94008 -0.00059 -0.02250 -0.07435 -0.09681 0.84327 D42 -0.10139 -0.00012 0.01803 -0.06825 -0.05025 -0.15164 D43 1.97561 -0.00025 0.01435 -0.06972 -0.05541 1.92020 D44 -2.18468 -0.00047 0.01509 -0.07475 -0.05969 -2.24438 Item Value Threshold Converged? Maximum Force 0.001635 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.561831 0.001800 NO RMS Displacement 0.137971 0.001200 NO Predicted change in Energy=-3.060003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006129 -0.180753 0.004270 2 6 0 -0.002864 -0.057474 1.513854 3 6 0 1.328290 -0.019567 2.170027 4 6 0 1.513364 -0.266774 3.542221 5 6 0 2.778331 -0.232657 4.102356 6 6 0 3.908646 0.051713 3.353975 7 6 0 3.740990 0.287442 1.995164 8 6 0 2.481750 0.247193 1.413221 9 1 0 2.401905 0.432485 0.352703 10 1 0 4.606696 0.505586 1.382343 11 1 0 4.887485 0.075395 3.811901 12 35 0 2.971806 -0.613996 5.977205 13 1 0 0.681360 -0.507863 4.176296 14 6 0 -1.197195 0.029844 2.127189 15 6 0 -1.552804 0.217477 3.572631 16 1 0 -2.606944 0.446141 3.657978 17 1 0 -1.375397 -0.677857 4.171387 18 1 0 -1.001334 1.025433 4.039205 19 1 0 -2.057712 0.005742 1.467191 20 1 0 -1.025365 -0.264538 -0.366826 21 1 0 0.449735 0.686912 -0.474792 22 1 0 0.547326 -1.061702 -0.332960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514613 0.000000 3 C 2.548952 1.484577 0.000000 4 C 3.851409 2.541067 1.406513 0.000000 5 C 4.954817 3.803429 2.425267 1.383856 0.000000 6 C 5.157521 4.324104 2.839904 2.423685 1.385119 7 C 4.268930 3.790391 2.438433 2.768186 2.374336 8 C 2.890989 2.505246 1.405130 2.394697 2.747665 9 H 2.509202 2.715004 2.158627 3.384006 3.826749 10 H 4.862951 4.645684 3.412357 3.851015 3.359523 11 H 6.205733 5.405015 3.920796 3.402132 2.151231 12 Br 6.688179 5.392576 4.189164 2.859504 1.922995 13 H 4.240924 2.785607 2.163808 1.073501 2.116244 14 C 2.443312 1.345448 2.526331 3.072039 4.446908 15 C 3.909474 2.591616 3.213127 3.104322 4.386566 16 H 4.528445 3.410591 4.232841 4.183131 5.446046 17 H 4.414393 3.054701 3.427638 2.984925 4.178088 18 H 4.327356 2.923529 3.164331 2.870627 3.984049 19 H 2.526640 2.056350 3.458270 4.139155 5.512553 20 H 1.087923 2.150661 3.469197 4.661094 5.868791 21 H 1.090942 2.171099 2.875072 4.263474 5.217111 22 H 1.093668 2.172995 2.821506 4.072121 5.033560 6 7 8 9 10 6 C 0.000000 7 C 1.389260 0.000000 8 C 2.416769 1.387791 0.000000 9 H 3.379777 2.124115 1.079540 0.000000 10 H 2.140236 1.082860 2.140821 2.434462 0.000000 11 H 1.080917 2.158691 3.401579 4.274538 2.483276 12 Br 2.863944 4.154622 4.670306 5.749342 5.003907 13 H 3.377086 3.840726 3.383208 4.297022 4.923567 14 C 5.251199 4.946661 3.753882 4.032920 5.870799 15 C 5.468339 5.524269 4.576195 5.104301 6.543685 16 H 6.534593 6.564023 5.565368 6.001134 7.564301 17 H 5.396438 5.643151 4.831230 5.484817 6.705575 18 H 5.052284 5.216547 4.430951 5.052121 6.227291 19 H 6.257756 5.829499 4.546200 4.616534 6.683665 20 H 6.187798 5.348067 3.966144 3.570679 5.947504 21 H 5.198750 4.134322 2.808386 2.135521 4.556551 22 H 5.111914 4.176103 2.916222 2.478345 4.677301 11 12 13 14 15 11 H 0.000000 12 Br 2.972143 0.000000 13 H 4.261979 2.915592 0.000000 14 C 6.313768 5.711192 2.831419 0.000000 15 C 6.446299 5.190898 2.425288 1.500321 0.000000 16 H 7.505173 6.133934 3.462906 2.122266 1.082027 17 H 6.318252 4.707783 2.063776 2.170562 1.091607 18 H 5.969291 4.714808 2.280625 2.164569 1.083791 19 H 7.330640 6.783830 3.886587 1.084744 2.175463 20 H 7.248387 7.506412 4.859226 2.517200 4.003729 21 H 6.200267 7.048508 4.807677 3.148718 4.540062 22 H 6.108179 6.774712 4.545118 3.207361 4.615245 16 17 18 19 20 16 H 0.000000 17 H 1.744611 0.000000 18 H 1.748970 1.748883 0.000000 19 H 2.301121 2.871505 2.961580 0.000000 20 H 4.382408 4.570419 4.591046 2.121888 0.000000 21 H 5.145974 5.175005 4.753563 3.243853 1.758646 22 H 5.305714 4.912570 5.086286 3.341588 1.763513 21 22 21 H 0.000000 22 H 1.757069 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 3.853635 0.721381 0.433875 2 6 0 2.676252 -0.178587 0.121017 3 6 0 1.353109 0.483735 0.000229 4 6 0 0.135951 -0.217427 0.072189 5 6 0 -1.071702 0.450127 -0.032699 6 6 0 -1.142702 1.820601 -0.220619 7 6 0 0.052168 2.526613 -0.282885 8 6 0 1.272878 1.876307 -0.169164 9 1 0 2.174512 2.467891 -0.219076 10 1 0 0.029012 3.600230 -0.422152 11 1 0 -2.096732 2.322155 -0.302177 12 35 0 -2.702922 -0.558333 0.108864 13 1 0 0.119559 -1.278911 0.231524 14 6 0 2.929768 -1.489751 -0.042713 15 6 0 2.027859 -2.630685 -0.411219 16 1 0 2.625601 -3.500835 -0.648550 17 1 0 1.358921 -2.920350 0.401321 18 1 0 1.405941 -2.413204 -1.271755 19 1 0 3.970693 -1.775406 0.064739 20 1 0 4.757921 0.130719 0.564105 21 1 0 4.039965 1.438909 -0.366493 22 1 0 3.693574 1.296563 1.350203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3412648 0.4371716 0.3350444 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 802.9087659921 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.16D-06 NBF= 389 NBsUse= 388 1.00D-06 EigRej= 8.30D-07 NBFU= 388 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409587/Gau-205958.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.002034 0.000554 -0.000565 Ang= -0.25 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2961.92747051 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000521873 -0.001630173 0.000402122 2 6 -0.000769982 -0.000112587 -0.000494893 3 6 0.000680366 0.000073303 0.000909411 4 6 0.000104503 0.000009389 -0.000806683 5 6 -0.000065569 -0.000222207 0.000523485 6 6 0.000380342 -0.000511695 -0.000361698 7 6 0.000095865 0.000631655 0.000018130 8 6 -0.000084574 0.000211347 -0.000016577 9 1 -0.000128994 0.000088736 -0.000498771 10 1 0.000442842 0.000039590 -0.000264991 11 1 0.000239147 0.000094612 -0.000020561 12 35 -0.000081016 0.000342516 0.000154462 13 1 -0.001457571 -0.000988018 0.000571533 14 6 0.001243756 0.001511649 -0.000479715 15 6 0.001346247 -0.003258576 -0.001649037 16 1 -0.005535309 0.001602766 0.000988299 17 1 -0.000499226 -0.002179882 0.000576201 18 1 0.004020198 0.004447369 0.002402507 19 1 -0.000456394 -0.001645829 -0.000643819 20 1 -0.000832830 0.000107186 -0.000553418 21 1 0.000297942 0.001481681 -0.001049400 22 1 0.000538385 -0.000092830 0.000293413 ------------------------------------------------------------------- Cartesian Forces: Max 0.005535309 RMS 0.001348197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006395704 RMS 0.001067946 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.95D-04 DEPred=-3.06D-04 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 7.1909D-01 1.1877D+00 Trust test= 1.94D+00 RLast= 3.96D-01 DXMaxT set to 7.19D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00549 0.00890 0.01371 0.01612 Eigenvalues --- 0.01677 0.02026 0.02115 0.02137 0.02211 Eigenvalues --- 0.02237 0.02249 0.02263 0.02461 0.03302 Eigenvalues --- 0.06861 0.06956 0.07111 0.07237 0.15930 Eigenvalues --- 0.15991 0.15998 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16182 0.16645 Eigenvalues --- 0.17156 0.21948 0.22019 0.23392 0.23515 Eigenvalues --- 0.24798 0.24997 0.25002 0.26769 0.30653 Eigenvalues --- 0.31848 0.33824 0.33862 0.34058 0.34130 Eigenvalues --- 0.34385 0.34783 0.35205 0.35498 0.35821 Eigenvalues --- 0.36012 0.36497 0.41538 0.42215 0.45469 Eigenvalues --- 0.46365 0.47578 0.48033 0.55341 3.39086 RFO step: Lambda=-1.43583414D-03 EMin= 4.21062005D-05 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.18791009 RMS(Int)= 0.04200495 Iteration 2 RMS(Cart)= 0.15726641 RMS(Int)= 0.00526663 Iteration 3 RMS(Cart)= 0.01000044 RMS(Int)= 0.00017988 Iteration 4 RMS(Cart)= 0.00003853 RMS(Int)= 0.00017914 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86220 0.00091 0.00000 -0.00806 -0.00806 2.85414 R2 2.05588 0.00096 0.00000 -0.00534 -0.00534 2.05054 R3 2.06158 0.00176 0.00000 -0.01326 -0.01326 2.04832 R4 2.06673 0.00026 0.00000 -0.00004 -0.00004 2.06670 R5 2.80544 0.00020 0.00000 -0.00637 -0.00637 2.79908 R6 2.54253 0.00047 0.00000 -0.00720 -0.00720 2.53533 R7 2.65792 -0.00026 0.00000 -0.00574 -0.00573 2.65219 R8 2.65531 0.00039 0.00000 -0.00663 -0.00662 2.64869 R9 2.61511 0.00060 0.00000 -0.00142 -0.00141 2.61370 R10 2.02862 0.00169 0.00000 -0.00262 -0.00262 2.02600 R11 2.61749 0.00110 0.00000 -0.00359 -0.00359 2.61390 R12 3.63393 0.00007 0.00000 -0.00089 -0.00089 3.63304 R13 2.62532 0.00043 0.00000 0.00063 0.00061 2.62593 R14 2.04264 0.00021 0.00000 -0.00124 -0.00124 2.04140 R15 2.62254 0.00036 0.00000 -0.00137 -0.00139 2.62116 R16 2.04631 0.00051 0.00000 -0.00294 -0.00294 2.04337 R17 2.04003 0.00051 0.00000 -0.00013 -0.00013 2.03991 R18 2.83520 0.00247 0.00000 -0.01393 -0.01393 2.82126 R19 2.04987 0.00079 0.00000 -0.00430 -0.00430 2.04557 R20 2.04473 0.00581 0.00000 -0.03564 -0.03564 2.00909 R21 2.06284 0.00202 0.00000 -0.01234 -0.01234 2.05050 R22 2.04807 0.00640 0.00000 -0.04116 -0.04116 2.00691 A1 1.92651 0.00036 0.00000 -0.00305 -0.00305 1.92346 A2 1.95200 0.00039 0.00000 0.00526 0.00526 1.95725 A3 1.95174 -0.00066 0.00000 -0.00127 -0.00127 1.95047 A4 1.87858 -0.00047 0.00000 0.00249 0.00249 1.88107 A5 1.88272 0.00029 0.00000 0.00218 0.00218 1.88490 A6 1.86897 0.00008 0.00000 -0.00558 -0.00558 1.86339 A7 2.03145 -0.00020 0.00000 0.00801 0.00785 2.03931 A8 2.04622 0.00190 0.00000 0.01749 0.01733 2.06355 A9 2.20533 -0.00170 0.00000 -0.02606 -0.02618 2.17914 A10 2.14683 -0.00089 0.00000 -0.01913 -0.01918 2.12766 A11 2.09768 0.00013 0.00000 0.01233 0.01226 2.10995 A12 2.03847 0.00076 0.00000 0.00638 0.00627 2.04474 A13 2.10695 -0.00045 0.00000 -0.00023 -0.00032 2.10663 A14 2.11033 -0.00016 0.00000 -0.00731 -0.00735 2.10298 A15 2.06566 0.00060 0.00000 0.00713 0.00709 2.07275 A16 2.13211 -0.00010 0.00000 -0.00379 -0.00390 2.12821 A17 2.07340 -0.00003 0.00000 0.00215 0.00210 2.07550 A18 2.07760 0.00014 0.00000 0.00141 0.00137 2.07897 A19 2.05422 0.00021 0.00000 0.00178 0.00165 2.05587 A20 2.11131 0.00003 0.00000 -0.00221 -0.00223 2.10909 A21 2.11756 -0.00024 0.00000 0.00018 0.00015 2.11771 A22 2.11148 -0.00028 0.00000 0.00111 0.00103 2.11251 A23 2.08430 0.00009 0.00000 -0.00088 -0.00084 2.08346 A24 2.08741 0.00018 0.00000 -0.00023 -0.00019 2.08722 A25 2.12293 -0.00015 0.00000 -0.00587 -0.00593 2.11700 A26 2.09553 -0.00002 0.00000 -0.00027 -0.00024 2.09529 A27 2.06471 0.00017 0.00000 0.00612 0.00614 2.07085 A28 2.28856 -0.00081 0.00000 -0.02543 -0.02631 2.26225 A29 2.01019 -0.00002 0.00000 0.01572 0.01482 2.02501 A30 1.98333 0.00084 0.00000 0.00634 0.00547 1.98880 A31 1.91064 0.00104 0.00000 -0.01009 -0.01008 1.90056 A32 1.96855 -0.00064 0.00000 0.01365 0.01367 1.98222 A33 1.96859 -0.00081 0.00000 0.00657 0.00656 1.97515 A34 1.86335 -0.00031 0.00000 -0.01230 -0.01226 1.85109 A35 1.87991 0.00011 0.00000 0.02185 0.02185 1.90176 A36 1.86776 0.00066 0.00000 -0.02010 -0.02010 1.84766 D1 3.07755 -0.00006 0.00000 -0.07147 -0.07124 3.00631 D2 -0.08332 -0.00017 0.00000 -0.10149 -0.10172 -0.18503 D3 -1.11462 -0.00015 0.00000 -0.06692 -0.06669 -1.18131 D4 2.00770 -0.00026 0.00000 -0.09694 -0.09717 1.91053 D5 0.98147 -0.00023 0.00000 -0.07131 -0.07108 0.91039 D6 -2.17940 -0.00034 0.00000 -0.10133 -0.10156 -2.28096 D7 -2.83508 0.00068 0.00000 0.39627 0.39643 -2.43865 D8 0.28461 0.00073 0.00000 0.37278 0.37303 0.65764 D9 0.32779 0.00075 0.00000 0.42882 0.42857 0.75636 D10 -2.83571 0.00081 0.00000 0.40533 0.40517 -2.43054 D11 -3.09007 0.00009 0.00000 0.04753 0.04751 -3.04256 D12 -0.00309 0.00037 0.00000 -0.03487 -0.03508 -0.03818 D13 0.03008 -0.00001 0.00000 0.01463 0.01485 0.04493 D14 3.11706 0.00027 0.00000 -0.06776 -0.06775 3.04932 D15 3.12980 0.00016 0.00000 -0.01851 -0.01831 3.11149 D16 0.01225 0.00027 0.00000 0.00177 0.00185 0.01410 D17 0.00942 0.00012 0.00000 0.00415 0.00417 0.01360 D18 -3.10813 0.00022 0.00000 0.02443 0.02434 -3.08380 D19 -3.13956 -0.00014 0.00000 -0.00339 -0.00318 3.14044 D20 0.00769 -0.00004 0.00000 0.00136 0.00152 0.00922 D21 -0.01855 -0.00011 0.00000 -0.02578 -0.02583 -0.04438 D22 3.12870 -0.00001 0.00000 -0.02103 -0.02112 3.10758 D23 0.00813 -0.00013 0.00000 0.02406 0.02411 0.03223 D24 -3.12027 -0.00032 0.00000 0.04522 0.04525 -3.07502 D25 3.12628 -0.00024 0.00000 0.00409 0.00409 3.13038 D26 -0.00211 -0.00043 0.00000 0.02526 0.02524 0.02312 D27 -0.01653 0.00012 0.00000 -0.02979 -0.02982 -0.04635 D28 3.13922 -0.00005 0.00000 -0.01007 -0.01010 3.12912 D29 3.11183 0.00031 0.00000 -0.05100 -0.05099 3.06084 D30 -0.01560 0.00014 0.00000 -0.03128 -0.03128 -0.04688 D31 0.00728 -0.00011 0.00000 0.00778 0.00776 0.01504 D32 -3.13420 -0.00004 0.00000 0.00556 0.00557 -3.12863 D33 3.13466 0.00006 0.00000 -0.01204 -0.01207 3.12259 D34 -0.00682 0.00013 0.00000 -0.01426 -0.01426 -0.02109 D35 0.01044 0.00010 0.00000 0.02019 0.02023 0.03067 D36 -3.13671 0.00000 0.00000 0.01551 0.01556 -3.12115 D37 -3.13126 0.00004 0.00000 0.02242 0.02242 -3.10884 D38 0.00477 -0.00006 0.00000 0.01774 0.01776 0.02253 D39 2.93600 -0.00038 0.00000 -0.21195 -0.21184 2.72417 D40 -1.27534 -0.00048 0.00000 -0.22555 -0.22546 -1.50080 D41 0.84327 -0.00071 0.00000 -0.23691 -0.23681 0.60646 D42 -0.15164 -0.00064 0.00000 -0.13081 -0.13089 -0.28253 D43 1.92020 -0.00074 0.00000 -0.14440 -0.14451 1.77569 D44 -2.24438 -0.00096 0.00000 -0.15576 -0.15586 -2.40024 Item Value Threshold Converged? Maximum Force 0.006396 0.000450 NO RMS Force 0.001068 0.000300 NO Maximum Displacement 1.302534 0.001800 NO RMS Displacement 0.336662 0.001200 NO Predicted change in Energy=-1.385771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020767 -0.486318 0.041460 2 6 0 -0.013648 -0.156682 1.515379 3 6 0 1.310301 -0.056513 2.171962 4 6 0 1.540383 -0.566294 3.459186 5 6 0 2.795832 -0.490780 4.034631 6 6 0 3.859818 0.116440 3.392362 7 6 0 3.647530 0.608135 2.110133 8 6 0 2.404437 0.508906 1.502844 9 1 0 2.287476 0.886595 0.498388 10 1 0 4.464973 1.076859 1.579754 11 1 0 4.830279 0.175549 3.863193 12 35 0 3.080998 -1.303268 5.753538 13 1 0 0.754648 -1.057838 3.998103 14 6 0 -1.188484 0.080086 2.118454 15 6 0 -1.468347 0.533708 3.513014 16 1 0 -2.420499 1.006103 3.536835 17 1 0 -1.517826 -0.277813 4.231610 18 1 0 -0.738766 1.208680 3.887169 19 1 0 -2.063460 0.051315 1.481801 20 1 0 -1.035669 -0.667084 -0.297264 21 1 0 0.390318 0.317132 -0.558853 22 1 0 0.572412 -1.378736 -0.177160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510347 0.000000 3 C 2.548630 1.481208 0.000000 4 C 3.758249 2.522138 1.403481 0.000000 5 C 4.886580 3.788328 2.421760 1.383109 0.000000 6 C 5.162442 4.312934 2.831842 2.418754 1.383218 7 C 4.351280 3.787202 2.430683 2.763928 2.374172 8 C 3.001288 2.508047 1.401625 2.393725 2.750001 9 H 2.724272 2.723576 2.155266 3.381621 3.828916 10 H 4.993169 4.645839 3.403998 3.845185 3.357073 11 H 6.210987 5.393166 3.912079 3.396611 2.147640 12 Br 6.551045 5.371544 4.185385 2.860188 1.922524 13 H 4.072214 2.750687 2.155503 1.072113 2.118802 14 C 2.449139 1.341640 2.503088 3.108389 4.457846 15 C 3.897131 2.565801 3.141284 3.203959 4.416433 16 H 4.494851 3.351311 4.112287 4.262282 5.449640 17 H 4.454438 3.107271 3.505627 3.167412 4.323401 18 H 4.263569 2.831148 2.956573 2.920312 3.924703 19 H 2.556605 2.060611 3.445317 4.156822 5.515752 20 H 1.085098 2.142595 3.460267 4.555998 5.785914 21 H 1.083927 2.165670 2.905741 4.271736 5.247791 22 H 1.093648 2.168310 2.794839 3.849681 4.844713 6 7 8 9 10 6 C 0.000000 7 C 1.389584 0.000000 8 C 2.417114 1.387056 0.000000 9 H 3.382379 2.127207 1.079473 0.000000 10 H 2.138730 1.081303 2.138760 2.438657 0.000000 11 H 1.080264 2.158529 3.401042 4.277073 2.481915 12 Br 2.863090 4.153170 4.670129 5.748198 5.000086 13 H 3.374601 3.835188 3.376805 4.287002 4.916488 14 C 5.206680 4.864765 3.670415 3.918847 5.765876 15 C 5.345841 5.305263 4.363468 4.828944 6.263928 16 H 6.344664 6.246186 5.259690 5.604594 7.158555 17 H 5.456998 5.653890 4.842441 5.456474 6.682915 18 H 4.752347 4.770546 4.006797 4.554746 5.693896 19 H 6.224123 5.772370 4.491318 4.538219 6.609219 20 H 6.180052 5.417942 4.056806 3.753701 6.068081 21 H 5.262111 4.221090 2.888607 2.245274 4.664080 22 H 5.077802 4.316910 3.121205 2.920536 4.926330 11 12 13 14 15 11 H 0.000000 12 Br 2.969897 0.000000 13 H 4.260307 2.924669 0.000000 14 C 6.267275 5.775463 2.933209 0.000000 15 C 6.318512 5.393604 2.776695 1.492948 0.000000 16 H 7.305485 6.365017 3.814994 2.094559 1.063165 17 H 6.374928 4.951465 2.413939 2.168406 1.085078 18 H 5.664115 4.937997 2.716560 2.145769 1.062011 19 H 7.294525 6.822615 3.937477 1.082468 2.170872 20 H 7.240772 7.346011 4.669915 2.533241 4.018374 21 H 6.267998 7.050655 4.773796 3.117175 4.481255 22 H 6.072041 6.439866 4.191540 3.240179 4.630283 16 17 18 19 20 16 H 0.000000 17 H 1.716383 0.000000 18 H 1.729739 1.713252 0.000000 19 H 2.293962 2.822674 2.979950 0.000000 20 H 4.406544 4.571073 4.595228 2.176586 0.000000 21 H 5.014981 5.190713 4.672987 3.202492 1.752298 22 H 5.332798 5.001837 4.993264 3.427101 1.762611 21 22 21 H 0.000000 22 H 1.747803 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 3.674490 0.680846 1.010655 2 6 0 2.648065 -0.159887 0.289013 3 6 0 1.339032 0.475133 0.011241 4 6 0 0.130743 -0.225685 0.147815 5 6 0 -1.079753 0.402004 -0.083911 6 6 0 -1.153417 1.721470 -0.492413 7 6 0 0.035994 2.429782 -0.612984 8 6 0 1.257173 1.827004 -0.349722 9 1 0 2.155881 2.418582 -0.437017 10 1 0 0.007226 3.466537 -0.918811 11 1 0 -2.108242 2.190853 -0.679387 12 35 0 -2.707125 -0.573818 0.225169 13 1 0 0.128134 -1.247221 0.473213 14 6 0 3.000425 -1.393591 -0.103180 15 6 0 2.242012 -2.385174 -0.921999 16 1 0 2.931484 -3.051066 -1.381929 17 1 0 1.569134 -3.005366 -0.338912 18 1 0 1.642964 -1.934748 -1.674412 19 1 0 4.023653 -1.682443 0.100063 20 1 0 4.533982 0.075014 1.278382 21 1 0 4.027543 1.505731 0.402530 22 1 0 3.269048 1.116351 1.928271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3437652 0.4246045 0.3440454 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 803.0744395285 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 2.14D-06 NBF= 389 NBsUse= 388 1.00D-06 EigRej= 9.99D-07 NBFU= 388 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409587/Gau-205958.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 -0.009517 0.005244 -0.010196 Ang= -1.71 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2961.92764097 A.U. after 15 cycles NFock= 15 Conv=0.21D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002026928 -0.005616188 0.001972387 2 6 -0.004294613 0.001715299 -0.001847835 3 6 0.003766571 -0.002063515 0.003370940 4 6 -0.000163886 0.000937306 -0.002720863 5 6 0.000381087 -0.000596399 0.001729646 6 6 0.001234192 -0.001155857 -0.001291091 7 6 0.000174375 0.001447913 0.000468634 8 6 -0.000686324 0.000389531 -0.000163970 9 1 -0.000885791 0.001030788 -0.001557526 10 1 0.001382645 0.000355642 -0.000850175 11 1 0.000742125 0.000271892 0.000000064 12 35 -0.000411923 0.001086119 0.000662049 13 1 -0.005275663 -0.002616311 0.001686067 14 6 0.004652842 0.003073981 -0.002124145 15 6 0.002185535 -0.015183231 -0.003565884 16 1 -0.016761452 0.010622367 0.001876036 17 1 -0.001022662 -0.007371155 0.002552762 18 1 0.015089352 0.014038564 0.005954412 19 1 -0.002184927 -0.004970269 -0.001490527 20 1 -0.002842260 -0.000167863 -0.001716383 21 1 0.002551425 0.005040216 -0.003530918 22 1 0.000342424 -0.000268830 0.000586320 ------------------------------------------------------------------- Cartesian Forces: Max 0.016761452 RMS 0.004689059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021385889 RMS 0.003623282 Search for a local minimum. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.70D-04 DEPred=-1.39D-03 R= 1.23D-01 Trust test= 1.23D-01 RLast= 9.65D-01 DXMaxT set to 7.19D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00559 0.00852 0.01376 0.01648 Eigenvalues --- 0.01732 0.02021 0.02115 0.02161 0.02209 Eigenvalues --- 0.02237 0.02249 0.02268 0.02411 0.03299 Eigenvalues --- 0.06657 0.06945 0.07089 0.07130 0.14974 Eigenvalues --- 0.15937 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.16109 0.16640 Eigenvalues --- 0.17156 0.21093 0.22017 0.23105 0.23509 Eigenvalues --- 0.23931 0.24986 0.24999 0.25590 0.30622 Eigenvalues --- 0.31847 0.33799 0.33830 0.34056 0.34114 Eigenvalues --- 0.34362 0.34783 0.35205 0.35498 0.35820 Eigenvalues --- 0.36013 0.36427 0.41485 0.42222 0.45457 Eigenvalues --- 0.46371 0.47579 0.48034 0.55409 2.49392 RFO step: Lambda=-9.80170783D-04 EMin= 2.48324978D-03 Quartic linear search produced a step of -0.39063. Iteration 1 RMS(Cart)= 0.07790291 RMS(Int)= 0.00128177 Iteration 2 RMS(Cart)= 0.00205666 RMS(Int)= 0.00009304 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00009304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85414 0.00284 0.00315 -0.00156 0.00159 2.85573 R2 2.05054 0.00322 0.00209 -0.00049 0.00160 2.05213 R3 2.04832 0.00666 0.00518 -0.00248 0.00270 2.05103 R4 2.06670 0.00029 0.00001 0.00059 0.00060 2.06730 R5 2.79908 0.00076 0.00249 -0.00437 -0.00188 2.79719 R6 2.53533 -0.00024 0.00281 -0.00636 -0.00355 2.53179 R7 2.65219 -0.00131 0.00224 -0.00575 -0.00351 2.64868 R8 2.64869 0.00068 0.00259 -0.00419 -0.00160 2.64709 R9 2.61370 0.00230 0.00055 0.00082 0.00137 2.61506 R10 2.02600 0.00591 0.00102 0.00514 0.00617 2.03217 R11 2.61390 0.00339 0.00140 0.00029 0.00169 2.61560 R12 3.63304 0.00007 0.00035 -0.00055 -0.00020 3.63284 R13 2.62593 0.00154 -0.00024 0.00187 0.00163 2.62756 R14 2.04140 0.00068 0.00048 -0.00018 0.00030 2.04171 R15 2.62116 0.00126 0.00054 0.00005 0.00059 2.62175 R16 2.04337 0.00162 0.00115 -0.00040 0.00075 2.04412 R17 2.03991 0.00191 0.00005 0.00168 0.00173 2.04163 R18 2.82126 0.00710 0.00544 -0.00164 0.00380 2.82507 R19 2.04557 0.00277 0.00168 -0.00022 0.00146 2.04702 R20 2.00909 0.01977 0.01392 -0.00407 0.00985 2.01894 R21 2.05050 0.00725 0.00482 -0.00110 0.00372 2.05422 R22 2.00691 0.02139 0.01608 -0.00540 0.01068 2.01759 A1 1.92346 0.00122 0.00119 0.00119 0.00238 1.92584 A2 1.95725 -0.00037 -0.00205 0.00204 -0.00002 1.95724 A3 1.95047 -0.00105 0.00050 -0.00260 -0.00210 1.94837 A4 1.88107 -0.00040 -0.00097 0.00099 0.00002 1.88109 A5 1.88490 0.00019 -0.00085 0.00237 0.00152 1.88642 A6 1.86339 0.00042 0.00218 -0.00398 -0.00180 1.86159 A7 2.03931 -0.00057 -0.00307 0.00885 0.00578 2.04509 A8 2.06355 0.00775 -0.00677 0.02748 0.02071 2.08426 A9 2.17914 -0.00715 0.01023 -0.03594 -0.02574 2.15341 A10 2.12766 -0.00343 0.00749 -0.02293 -0.01549 2.11217 A11 2.10995 0.00028 -0.00479 0.01320 0.00836 2.11831 A12 2.04474 0.00318 -0.00245 0.01019 0.00774 2.05248 A13 2.10663 -0.00175 0.00012 -0.00337 -0.00322 2.10341 A14 2.10298 -0.00070 0.00287 -0.00807 -0.00521 2.09777 A15 2.07275 0.00247 -0.00277 0.01165 0.00887 2.08161 A16 2.12821 -0.00043 0.00152 -0.00326 -0.00170 2.12651 A17 2.07550 0.00003 -0.00082 0.00161 0.00079 2.07630 A18 2.07897 0.00042 -0.00053 0.00167 0.00114 2.08010 A19 2.05587 0.00079 -0.00065 0.00338 0.00274 2.05861 A20 2.10909 0.00001 0.00087 -0.00152 -0.00066 2.10842 A21 2.11771 -0.00077 -0.00006 -0.00166 -0.00174 2.11597 A22 2.11251 -0.00089 -0.00040 -0.00048 -0.00086 2.11165 A23 2.08346 0.00033 0.00033 -0.00022 0.00010 2.08356 A24 2.08722 0.00055 0.00007 0.00069 0.00076 2.08798 A25 2.11700 -0.00087 0.00232 -0.00646 -0.00412 2.11288 A26 2.09529 -0.00014 0.00009 -0.00006 0.00002 2.09531 A27 2.07085 0.00100 -0.00240 0.00652 0.00410 2.07496 A28 2.26225 -0.00448 0.01028 -0.03083 -0.02041 2.24184 A29 2.02501 0.00103 -0.00579 0.01609 0.01045 2.03546 A30 1.98880 0.00363 -0.00214 0.01561 0.01362 2.00242 A31 1.90056 0.00341 0.00394 0.00236 0.00629 1.90685 A32 1.98222 -0.00379 -0.00534 0.00173 -0.00363 1.97859 A33 1.97515 -0.00196 -0.00256 -0.00249 -0.00506 1.97008 A34 1.85109 0.00060 0.00479 -0.00530 -0.00052 1.85057 A35 1.90176 -0.00102 -0.00853 0.01331 0.00478 1.90654 A36 1.84766 0.00289 0.00785 -0.00933 -0.00151 1.84615 D1 3.00631 0.00001 0.02783 -0.00219 0.02539 3.03171 D2 -0.18503 0.00047 0.03973 0.00486 0.04483 -0.14020 D3 -1.18131 0.00009 0.02605 0.00122 0.02703 -1.15427 D4 1.91053 0.00055 0.03796 0.00827 0.04647 1.95700 D5 0.91039 -0.00037 0.02777 -0.00428 0.02325 0.93363 D6 -2.28096 0.00010 0.03967 0.00277 0.04268 -2.23828 D7 -2.43865 -0.00009 -0.15486 0.09351 -0.06152 -2.50017 D8 0.65764 0.00073 -0.14572 0.10619 -0.03982 0.61781 D9 0.75636 -0.00108 -0.16742 0.08381 -0.08331 0.67305 D10 -2.43054 -0.00025 -0.15827 0.09649 -0.06162 -2.49215 D11 -3.04256 -0.00074 -0.01856 -0.02084 -0.03933 -3.08189 D12 -0.03818 0.00138 0.01371 -0.01082 0.00303 -0.03514 D13 0.04493 0.00002 -0.00580 -0.01158 -0.01753 0.02741 D14 3.04932 0.00214 0.02646 -0.00155 0.02484 3.07415 D15 3.11149 0.00071 0.00715 0.00495 0.01190 3.12339 D16 0.01410 0.00012 -0.00072 -0.00111 -0.00191 0.01218 D17 0.01360 -0.00002 -0.00163 -0.00739 -0.00905 0.00455 D18 -3.08380 -0.00062 -0.00951 -0.01345 -0.02286 -3.10666 D19 3.14044 -0.00021 0.00124 -0.00879 -0.00777 3.13267 D20 0.00922 -0.00014 -0.00060 -0.00847 -0.00926 -0.00004 D21 -0.04438 0.00042 0.01009 0.00247 0.01263 -0.03175 D22 3.10758 0.00048 0.00825 0.00278 0.01114 3.11872 D23 0.03223 -0.00063 -0.00942 0.00640 -0.00307 0.02916 D24 -3.07502 -0.00129 -0.01768 0.00544 -0.01226 -3.08728 D25 3.13038 -0.00012 -0.00160 0.01187 0.01027 3.14065 D26 0.02312 -0.00078 -0.00986 0.01092 0.00108 0.02420 D27 -0.04635 0.00084 0.01165 -0.00004 0.01164 -0.03471 D28 3.12912 0.00003 0.00395 -0.00650 -0.00253 3.12659 D29 3.06084 0.00148 0.01992 0.00092 0.02084 3.08168 D30 -0.04688 0.00068 0.01222 -0.00554 0.00667 -0.04021 D31 0.01504 -0.00042 -0.00303 -0.00502 -0.00802 0.00702 D32 -3.12863 -0.00040 -0.00218 -0.00698 -0.00917 -3.13780 D33 3.12259 0.00040 0.00472 0.00148 0.00623 3.12881 D34 -0.02109 0.00042 0.00557 -0.00049 0.00508 -0.01601 D35 0.03067 -0.00026 -0.00790 0.00365 -0.00428 0.02639 D36 -3.12115 -0.00033 -0.00608 0.00331 -0.00283 -3.12398 D37 -3.10884 -0.00028 -0.00876 0.00563 -0.00313 -3.11197 D38 0.02253 -0.00035 -0.00694 0.00528 -0.00168 0.02085 D39 2.72417 -0.00005 0.08275 -0.05994 0.02278 2.74695 D40 -1.50080 0.00065 0.08807 -0.06392 0.02412 -1.47668 D41 0.60646 0.00012 0.09251 -0.07690 0.01559 0.62205 D42 -0.28253 -0.00198 0.05113 -0.06992 -0.01877 -0.30130 D43 1.77569 -0.00127 0.05645 -0.07390 -0.01743 1.75826 D44 -2.40024 -0.00181 0.06088 -0.08689 -0.02596 -2.42620 Item Value Threshold Converged? Maximum Force 0.021386 0.000450 NO RMS Force 0.003623 0.000300 NO Maximum Displacement 0.256577 0.001800 NO RMS Displacement 0.078415 0.001200 NO Predicted change in Energy=-8.712587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030692 -0.453490 0.004059 2 6 0 -0.017675 -0.138855 1.482073 3 6 0 1.304082 -0.046399 2.141947 4 6 0 1.491515 -0.509374 3.451554 5 6 0 2.736793 -0.437485 4.050811 6 6 0 3.827231 0.118245 3.404374 7 6 0 3.650869 0.572702 2.102182 8 6 0 2.417416 0.479379 1.473944 9 1 0 2.322600 0.828018 0.455761 10 1 0 4.488539 1.007886 1.573977 11 1 0 4.788810 0.178253 3.893334 12 35 0 2.964674 -1.167493 5.814571 13 1 0 0.672885 -0.950590 3.991564 14 6 0 -1.176419 0.075517 2.119506 15 6 0 -1.394208 0.466331 3.545948 16 1 0 -2.352060 0.929715 3.641987 17 1 0 -1.400191 -0.379603 4.228616 18 1 0 -0.643599 1.130690 3.913534 19 1 0 -2.075598 0.042386 1.516358 20 1 0 -1.049318 -0.604109 -0.340886 21 1 0 0.405032 0.345009 -0.588006 22 1 0 0.541255 -1.358554 -0.220670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511188 0.000000 3 C 2.553020 1.480211 0.000000 4 C 3.769013 2.508744 1.401623 0.000000 5 C 4.902594 3.778186 2.418547 1.383833 0.000000 6 C 5.174224 4.306349 2.826147 2.419028 1.384114 7 C 4.359940 3.788016 2.427401 2.766677 2.377640 8 C 3.004004 2.512359 1.400780 2.397054 2.753704 9 H 2.717404 2.732224 2.155274 3.384390 3.833723 10 H 5.002370 4.650744 3.402186 3.848314 3.360419 11 H 6.225203 5.386746 3.906552 3.397080 2.148187 12 Br 6.576022 5.359388 4.183609 2.861323 1.922418 13 H 4.079500 2.726414 2.153381 1.075378 2.127558 14 C 2.463261 1.339763 2.483597 3.038803 4.393898 15 C 3.905154 2.553562 3.084620 3.047673 4.258748 16 H 4.531724 3.355059 4.070662 4.108565 5.285148 17 H 4.441606 3.084284 3.431953 2.997104 4.141208 18 H 4.262543 2.813455 2.884011 2.731657 3.728950 19 H 2.591251 2.066173 3.438238 4.095573 5.460113 20 H 1.085942 2.145675 3.466120 4.565896 5.800810 21 H 1.085356 2.167494 2.900713 4.269480 5.250527 22 H 1.093968 2.167809 2.808134 3.887072 4.890225 6 7 8 9 10 6 C 0.000000 7 C 1.390446 0.000000 8 C 2.417552 1.387371 0.000000 9 H 3.385559 2.130771 1.080387 0.000000 10 H 2.139893 1.081700 2.139831 2.444187 0.000000 11 H 1.080424 2.158408 3.401122 4.280337 2.481505 12 Br 2.864642 4.157040 4.674690 5.754230 5.003706 13 H 3.381877 3.841689 3.380326 4.287995 4.923369 14 C 5.166162 4.852855 3.673623 3.946827 5.767033 15 C 5.234943 5.248674 4.338415 4.847137 6.228054 16 H 6.236872 6.207545 5.258432 5.658164 7.146787 17 H 5.315371 5.562537 4.785414 5.436171 6.606767 18 H 4.612224 4.694124 3.968075 4.565757 5.641582 19 H 6.197882 5.780731 4.514414 4.591975 6.635013 20 H 6.191081 5.426345 4.060270 3.749062 6.077259 21 H 5.263266 4.221897 2.884334 2.236027 4.667826 22 H 5.110726 4.335330 3.125650 2.900318 4.939822 11 12 13 14 15 11 H 0.000000 12 Br 2.971474 0.000000 13 H 4.269048 2.936443 0.000000 14 C 6.224225 5.687463 2.824433 0.000000 15 C 6.199465 5.178405 2.545410 1.494960 0.000000 16 H 7.184698 6.114414 3.578832 2.104693 1.068376 17 H 6.223130 4.710422 2.163300 2.169228 1.087049 18 H 5.515307 4.681370 2.463929 2.148447 1.067664 19 H 7.265574 6.733705 3.829726 1.083239 2.182489 20 H 7.254270 7.370154 4.675056 2.555694 4.046266 21 H 6.271182 7.059209 4.766842 3.147100 4.510162 22 H 6.109707 6.506427 4.233990 3.237806 4.611250 16 17 18 19 20 16 H 0.000000 17 H 1.721772 0.000000 18 H 1.741542 1.718341 0.000000 19 H 2.319931 2.826763 2.996911 0.000000 20 H 4.462401 4.588448 4.612398 2.218234 0.000000 21 H 5.082940 5.194588 4.688367 3.267025 1.754145 22 H 5.341119 4.952141 4.969090 3.439159 1.764528 21 22 21 H 0.000000 22 H 1.748033 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 3.745481 0.612984 0.917170 2 6 0 2.658854 -0.198348 0.250335 3 6 0 1.362686 0.475204 0.010962 4 6 0 0.152595 -0.220037 0.140832 5 6 0 -1.054172 0.425385 -0.064443 6 6 0 -1.115985 1.757491 -0.435176 7 6 0 0.080041 2.455812 -0.558504 8 6 0 1.297870 1.833492 -0.325245 9 1 0 2.205521 2.412617 -0.414794 10 1 0 0.058463 3.499048 -0.843580 11 1 0 -2.067172 2.241125 -0.604467 12 35 0 -2.689052 -0.547045 0.213478 13 1 0 0.152340 -1.256075 0.429036 14 6 0 2.914658 -1.459074 -0.123967 15 6 0 2.022786 -2.411111 -0.854099 16 1 0 2.620077 -3.154730 -1.335455 17 1 0 1.341008 -2.950119 -0.201164 18 1 0 1.407760 -1.928874 -1.581489 19 1 0 3.920820 -1.821766 0.047785 20 1 0 4.603426 -0.014869 1.138534 21 1 0 4.086643 1.431904 0.291889 22 1 0 3.399055 1.057520 1.854796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3523222 0.4343036 0.3474258 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 806.0351518054 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 2.02D-06 NBF= 389 NBsUse= 388 1.00D-06 EigRej= 9.68D-07 NBFU= 388 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409587/Gau-205958.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999931 -0.002188 -0.004258 0.010710 Ang= -1.34 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2961.92833858 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001009817 -0.003725087 0.002558481 2 6 -0.001188126 0.000682524 -0.002556385 3 6 0.002069281 -0.001314200 0.001922049 4 6 0.001464698 -0.000621876 -0.000298528 5 6 -0.000125289 -0.000598940 0.001053963 6 6 0.000932993 -0.000427915 -0.001027116 7 6 0.000235989 0.001034813 0.000470047 8 6 -0.000086572 -0.000187065 -0.000341967 9 1 -0.000491195 0.000692068 -0.000977910 10 1 0.001234993 0.000144824 -0.000646385 11 1 0.000683857 0.000079508 -0.000038803 12 35 -0.000286329 0.000890847 0.000455113 13 1 -0.000924379 -0.002256245 0.000483979 14 6 0.002108107 0.001680200 -0.001286854 15 6 -0.001029749 -0.010871405 -0.003780745 16 1 -0.013266790 0.008909563 0.002550020 17 1 -0.001572032 -0.006045093 0.001476155 18 1 0.011331587 0.011593312 0.004584732 19 1 -0.001739307 -0.003766613 -0.001112787 20 1 -0.002505462 -0.000072832 -0.001370608 21 1 0.002048705 0.004377149 -0.002921682 22 1 0.000095202 -0.000197536 0.000805232 ------------------------------------------------------------------- Cartesian Forces: Max 0.013266790 RMS 0.003582867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016758602 RMS 0.003047933 Search for a local minimum. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.98D-04 DEPred=-8.71D-04 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 1.2094D+00 5.5572D-01 Trust test= 8.01D-01 RLast= 1.85D-01 DXMaxT set to 7.19D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00530 0.00874 0.01359 0.01628 Eigenvalues --- 0.01786 0.02004 0.02112 0.02138 0.02211 Eigenvalues --- 0.02237 0.02250 0.02265 0.02416 0.03320 Eigenvalues --- 0.06833 0.06955 0.07085 0.07126 0.15599 Eigenvalues --- 0.15958 0.15982 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.16066 0.16602 Eigenvalues --- 0.17155 0.22005 0.22733 0.23444 0.23532 Eigenvalues --- 0.24788 0.24993 0.25248 0.30069 0.31700 Eigenvalues --- 0.32375 0.33829 0.34054 0.34109 0.34360 Eigenvalues --- 0.34777 0.35205 0.35497 0.35820 0.36009 Eigenvalues --- 0.36024 0.39391 0.41935 0.42464 0.45530 Eigenvalues --- 0.46367 0.47575 0.48025 0.56629 1.83414 RFO step: Lambda=-8.37471736D-04 EMin= 2.53753700D-03 Quartic linear search produced a step of -0.17629. Iteration 1 RMS(Cart)= 0.05931862 RMS(Int)= 0.00090707 Iteration 2 RMS(Cart)= 0.00127433 RMS(Int)= 0.00001771 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00001771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85573 0.00082 -0.00028 -0.00071 -0.00099 2.85474 R2 2.05213 0.00280 -0.00028 0.00255 0.00227 2.05441 R3 2.05103 0.00564 -0.00048 0.00566 0.00518 2.05621 R4 2.06730 0.00005 -0.00011 -0.00024 -0.00035 2.06695 R5 2.79719 0.00451 0.00033 0.00834 0.00868 2.80587 R6 2.53179 0.00500 0.00063 0.00373 0.00436 2.53614 R7 2.64868 0.00155 0.00062 0.00222 0.00284 2.65152 R8 2.64709 0.00152 0.00028 0.00131 0.00159 2.64868 R9 2.61506 0.00156 -0.00024 0.00116 0.00092 2.61598 R10 2.03217 0.00187 -0.00109 0.00030 -0.00079 2.03138 R11 2.61560 0.00218 -0.00030 0.00088 0.00058 2.61618 R12 3.63284 0.00005 0.00004 -0.00054 -0.00050 3.63234 R13 2.62756 0.00024 -0.00029 -0.00038 -0.00067 2.62689 R14 2.04171 0.00060 -0.00005 0.00054 0.00048 2.04219 R15 2.62175 0.00101 -0.00010 0.00082 0.00071 2.62247 R16 2.04412 0.00133 -0.00013 0.00108 0.00095 2.04507 R17 2.04163 0.00119 -0.00030 0.00061 0.00030 2.04194 R18 2.82507 0.00621 -0.00067 0.00531 0.00464 2.82971 R19 2.04702 0.00218 -0.00026 0.00184 0.00158 2.04860 R20 2.01894 0.01599 -0.00174 0.01434 0.01261 2.03155 R21 2.05422 0.00564 -0.00066 0.00497 0.00431 2.05853 R22 2.01759 0.01676 -0.00188 0.01487 0.01298 2.03058 A1 1.92584 0.00086 -0.00042 0.00166 0.00124 1.92708 A2 1.95724 -0.00025 0.00000 -0.00452 -0.00452 1.95272 A3 1.94837 -0.00119 0.00037 0.00003 0.00040 1.94876 A4 1.88109 -0.00034 -0.00000 0.00282 0.00282 1.88390 A5 1.88642 0.00029 -0.00027 -0.00144 -0.00170 1.88471 A6 1.86159 0.00066 0.00032 0.00161 0.00193 1.86352 A7 2.04509 -0.00528 -0.00102 -0.00832 -0.00933 2.03576 A8 2.08426 -0.00182 -0.00365 -0.00703 -0.01067 2.07359 A9 2.15341 0.00709 0.00454 0.01556 0.02011 2.17352 A10 2.11217 0.00457 0.00273 0.00865 0.01138 2.12355 A11 2.11831 -0.00437 -0.00147 -0.00703 -0.00850 2.10981 A12 2.05248 -0.00020 -0.00136 -0.00171 -0.00307 2.04940 A13 2.10341 -0.00064 0.00057 -0.00006 0.00049 2.10390 A14 2.09777 0.00051 0.00092 0.00126 0.00216 2.09992 A15 2.08161 0.00013 -0.00156 -0.00078 -0.00237 2.07924 A16 2.12651 0.00029 0.00030 0.00077 0.00106 2.12758 A17 2.07630 -0.00023 -0.00014 -0.00017 -0.00031 2.07599 A18 2.08010 -0.00005 -0.00020 -0.00046 -0.00066 2.07944 A19 2.05861 0.00023 -0.00048 0.00018 -0.00030 2.05831 A20 2.10842 0.00022 0.00012 0.00053 0.00065 2.10908 A21 2.11597 -0.00045 0.00031 -0.00061 -0.00029 2.11568 A22 2.11165 -0.00053 0.00015 -0.00069 -0.00055 2.11110 A23 2.08356 0.00008 -0.00002 -0.00022 -0.00023 2.08333 A24 2.08798 0.00045 -0.00013 0.00090 0.00077 2.08875 A25 2.11288 0.00085 0.00073 0.00200 0.00272 2.11560 A26 2.09531 -0.00073 -0.00000 -0.00165 -0.00165 2.09366 A27 2.07496 -0.00013 -0.00072 -0.00032 -0.00105 2.07391 A28 2.24184 0.00564 0.00360 0.01347 0.01707 2.25891 A29 2.03546 -0.00362 -0.00184 -0.00658 -0.00842 2.02704 A30 2.00242 -0.00196 -0.00240 -0.00520 -0.00760 1.99482 A31 1.90685 0.00240 -0.00111 0.00346 0.00235 1.90920 A32 1.97859 -0.00311 0.00064 -0.00612 -0.00547 1.97312 A33 1.97008 -0.00091 0.00089 -0.00178 -0.00088 1.96920 A34 1.85057 0.00042 0.00009 0.00559 0.00569 1.85626 A35 1.90654 -0.00155 -0.00084 -0.01025 -0.01110 1.89544 A36 1.84615 0.00278 0.00027 0.00921 0.00948 1.85564 D1 3.03171 0.00017 -0.00448 0.06387 0.05944 3.09115 D2 -0.14020 0.00010 -0.00790 0.07185 0.06390 -0.07631 D3 -1.15427 0.00017 -0.00477 0.06557 0.06085 -1.09342 D4 1.95700 0.00009 -0.00819 0.07355 0.06531 2.02231 D5 0.93363 0.00002 -0.00410 0.06454 0.06049 0.99413 D6 -2.23828 -0.00006 -0.00752 0.07252 0.06495 -2.17333 D7 -2.50017 0.00146 0.01085 -0.05236 -0.04147 -2.54164 D8 0.61781 0.00104 0.00702 -0.05692 -0.04986 0.56795 D9 0.67305 0.00172 0.01469 -0.06023 -0.04559 0.62746 D10 -2.49215 0.00130 0.01086 -0.06480 -0.05398 -2.54613 D11 -3.08189 0.00130 0.00693 -0.00823 -0.00133 -3.08321 D12 -0.03514 0.00199 -0.00054 0.01443 0.01387 -0.02127 D13 0.02741 0.00098 0.00309 -0.00020 0.00291 0.03032 D14 3.07415 0.00167 -0.00438 0.02247 0.01811 3.09226 D15 3.12339 0.00009 -0.00210 -0.00328 -0.00540 3.11800 D16 0.01218 0.00025 0.00034 -0.01956 -0.01926 -0.00707 D17 0.00455 0.00054 0.00160 0.00119 0.00279 0.00734 D18 -3.10666 0.00071 0.00403 -0.01508 -0.01107 -3.11773 D19 3.13267 0.00008 0.00137 0.01258 0.01392 -3.13659 D20 -0.00004 0.00029 0.00163 0.00851 0.01012 0.01007 D21 -0.03175 -0.00025 -0.00223 0.00830 0.00607 -0.02568 D22 3.11872 -0.00005 -0.00196 0.00423 0.00227 3.12099 D23 0.02916 -0.00064 0.00054 -0.01069 -0.01015 0.01901 D24 -3.08728 -0.00098 0.00216 -0.01696 -0.01479 -3.10207 D25 3.14065 -0.00079 -0.00181 0.00546 0.00363 -3.13891 D26 0.02420 -0.00113 -0.00019 -0.00080 -0.00102 0.02319 D27 -0.03471 0.00036 -0.00205 0.01027 0.00821 -0.02650 D28 3.12659 0.00014 0.00045 0.00442 0.00486 3.13145 D29 3.08168 0.00070 -0.00367 0.01655 0.01287 3.09454 D30 -0.04021 0.00049 -0.00118 0.01070 0.00951 -0.03069 D31 0.00702 -0.00005 0.00141 -0.00058 0.00083 0.00785 D32 -3.13780 0.00005 0.00162 -0.00163 -0.00002 -3.13782 D33 3.12881 0.00018 -0.00110 0.00531 0.00421 3.13302 D34 -0.01601 0.00027 -0.00090 0.00426 0.00336 -0.01265 D35 0.02639 0.00000 0.00075 -0.00873 -0.00798 0.01841 D36 -3.12398 -0.00020 0.00050 -0.00471 -0.00422 -3.12820 D37 -3.11197 -0.00009 0.00055 -0.00768 -0.00713 -3.11909 D38 0.02085 -0.00030 0.00030 -0.00366 -0.00337 0.01748 D39 2.74695 -0.00084 -0.00402 0.03470 0.03069 2.77764 D40 -1.47668 -0.00064 -0.00425 0.04024 0.03599 -1.44069 D41 0.62205 0.00004 -0.00275 0.04652 0.04376 0.66581 D42 -0.30130 -0.00143 0.00331 0.01248 0.01579 -0.28551 D43 1.75826 -0.00123 0.00307 0.01802 0.02109 1.77934 D44 -2.42620 -0.00055 0.00458 0.02429 0.02886 -2.39734 Item Value Threshold Converged? Maximum Force 0.016759 0.000450 NO RMS Force 0.003048 0.000300 NO Maximum Displacement 0.200093 0.001800 NO RMS Displacement 0.059503 0.001200 NO Predicted change in Energy=-4.141585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017369 -0.409843 0.013804 2 6 0 -0.014892 -0.122622 1.496912 3 6 0 1.312702 -0.037808 2.156410 4 6 0 1.509714 -0.475912 3.474748 5 6 0 2.763776 -0.411710 4.057451 6 6 0 3.858604 0.100956 3.382803 7 6 0 3.674694 0.528337 2.072891 8 6 0 2.429474 0.451566 1.465123 9 1 0 2.328195 0.781874 0.441296 10 1 0 4.515645 0.929807 1.522629 11 1 0 4.828074 0.151516 3.857608 12 35 0 2.995558 -1.085024 5.842834 13 1 0 0.689936 -0.880356 4.040368 14 6 0 -1.187853 0.067173 2.120843 15 6 0 -1.457961 0.428553 3.548674 16 1 0 -2.443447 0.850419 3.629768 17 1 0 -1.436193 -0.430897 4.217636 18 1 0 -0.749484 1.134700 3.941154 19 1 0 -2.073571 0.019555 1.497581 20 1 0 -1.036683 -0.500326 -0.353204 21 1 0 0.474103 0.378459 -0.552757 22 1 0 0.508917 -1.340237 -0.218034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510666 0.000000 3 C 2.549168 1.484802 0.000000 4 C 3.783448 2.522117 1.403126 0.000000 5 C 4.907734 3.789582 2.420615 1.384318 0.000000 6 C 5.160837 4.313995 2.829296 2.420437 1.384423 7 C 4.330282 3.790587 2.430330 2.767825 2.377381 8 C 2.972439 2.511102 1.401622 2.396824 2.752666 9 H 2.665447 2.724426 2.155161 3.384341 3.832877 10 H 4.961797 4.651241 3.405408 3.849992 3.360660 11 H 6.210335 5.394660 3.909957 3.398788 2.149067 12 Br 6.596301 5.373646 4.185498 2.861221 1.922152 13 H 4.115201 2.745927 2.155696 1.074960 2.126202 14 C 2.457070 1.342069 2.503011 3.066736 4.426641 15 C 3.908135 2.568262 3.135676 3.103324 4.334508 16 H 4.533134 3.375464 4.131390 4.172609 5.375040 17 H 4.436858 3.085040 3.458265 3.038467 4.203067 18 H 4.283186 2.845136 2.968618 2.813464 3.840300 19 H 2.571759 2.063582 3.450245 4.122452 5.489886 20 H 1.087145 2.147008 3.468673 4.597602 5.822819 21 H 1.088097 2.165951 2.866376 4.245378 5.207781 22 H 1.093782 2.167488 2.824956 3.922409 4.922024 6 7 8 9 10 6 C 0.000000 7 C 1.390089 0.000000 8 C 2.417196 1.387749 0.000000 9 H 3.385006 2.130596 1.080547 0.000000 10 H 2.139847 1.082204 2.141058 2.444607 0.000000 11 H 1.080679 2.158123 3.401073 4.279945 2.481023 12 Br 2.864115 4.156517 4.673962 5.753894 5.003438 13 H 3.381690 3.842417 3.381109 4.289548 4.924607 14 C 5.201963 4.884602 3.696321 3.961600 5.799302 15 C 5.329231 5.341539 4.410654 4.910765 6.327724 16 H 6.351262 6.321333 5.346974 5.739304 7.271541 17 H 5.386529 5.625054 4.826847 5.468288 6.673752 18 H 4.755508 4.840602 4.086952 4.673927 5.797657 19 H 6.225061 5.799344 4.523837 4.590470 6.651839 20 H 6.187336 5.398255 4.028233 3.687502 6.032610 21 H 5.198124 4.142496 2.810811 2.142088 4.576601 22 H 5.124790 4.331518 3.119634 2.871906 4.923096 11 12 13 14 15 11 H 0.000000 12 Br 2.971241 0.000000 13 H 4.268765 2.933712 0.000000 14 C 6.262176 5.716792 2.847539 0.000000 15 C 6.299717 5.233347 2.562902 1.497416 0.000000 16 H 7.308584 6.182749 3.603091 2.113490 1.075048 17 H 6.301577 4.765456 2.180335 2.169398 1.089329 18 H 5.664167 4.750674 2.478351 2.155299 1.074534 19 H 7.295193 6.767377 3.861681 1.084075 2.180192 20 H 7.249221 7.415641 4.735938 2.542797 4.032982 21 H 6.201603 7.028735 4.767389 3.163406 4.533996 22 H 6.123014 6.556115 4.286986 3.214060 4.602751 16 17 18 19 20 16 H 0.000000 17 H 1.732605 0.000000 18 H 1.745648 1.731793 0.000000 19 H 2.318051 2.829816 2.994629 0.000000 20 H 4.434812 4.588791 4.604052 2.184220 0.000000 21 H 5.121363 5.202013 4.718506 3.289885 1.759136 22 H 5.321748 4.928035 5.000773 3.385501 1.764257 21 22 21 H 0.000000 22 H 1.751333 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 3.753148 0.665248 0.843828 2 6 0 2.663981 -0.182038 0.229066 3 6 0 1.354026 0.479257 0.002471 4 6 0 0.143997 -0.219137 0.132232 5 6 0 -1.065297 0.427433 -0.057214 6 6 0 -1.132841 1.767009 -0.400146 7 6 0 0.060761 2.469135 -0.521314 8 6 0 1.281628 1.842780 -0.313929 9 1 0 2.187701 2.424458 -0.404838 10 1 0 0.034826 3.518410 -0.784969 11 1 0 -2.086216 2.252375 -0.553000 12 35 0 -2.696444 -0.557325 0.196320 13 1 0 0.144565 -1.261386 0.395395 14 6 0 2.941936 -1.452806 -0.101145 15 6 0 2.076317 -2.470942 -0.776688 16 1 0 2.695930 -3.235364 -1.209663 17 1 0 1.398702 -2.977470 -0.090462 18 1 0 1.462158 -2.048403 -1.550570 19 1 0 3.958092 -1.782732 0.082688 20 1 0 4.647538 0.070277 1.011039 21 1 0 4.023162 1.504207 0.205709 22 1 0 3.443150 1.086374 1.804512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3443529 0.4328733 0.3432264 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 804.2497157996 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.93D-06 NBF= 389 NBsUse= 388 1.00D-06 EigRej= 9.76D-07 NBFU= 388 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409587/Gau-205958.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999988 0.003938 0.000322 -0.003021 Ang= 0.57 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2961.92881425 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000606418 -0.002614168 0.001050229 2 6 -0.001028045 0.000812804 -0.000353610 3 6 0.000474487 -0.001143007 0.001537975 4 6 0.000426002 0.000904932 -0.000723505 5 6 -0.000389775 -0.000490207 0.000744408 6 6 0.000854505 -0.000486448 -0.000798569 7 6 -0.000034408 0.001184903 0.000273664 8 6 0.000209713 -0.000301214 -0.000402563 9 1 -0.000059659 0.000562606 -0.000491379 10 1 0.000858643 0.000085955 -0.000533562 11 1 0.000485315 0.000009931 -0.000045922 12 35 -0.000230073 0.000653539 0.000411454 13 1 -0.001456618 -0.002426834 0.000565686 14 6 0.002355984 0.001529543 -0.001128745 15 6 0.000616416 -0.007456276 -0.002651382 16 1 -0.009486511 0.005583841 0.001703124 17 1 -0.001135285 -0.004220840 0.001027704 18 1 0.008192131 0.008248231 0.003647995 19 1 -0.001053873 -0.003034438 -0.000983038 20 1 -0.001586780 0.000243273 -0.001173267 21 1 0.000792625 0.002562979 -0.002309823 22 1 0.000588789 -0.000209102 0.000633124 ------------------------------------------------------------------- Cartesian Forces: Max 0.009486511 RMS 0.002534978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012153879 RMS 0.001927585 Search for a local minimum. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -4.76D-04 DEPred=-4.14D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 1.2094D+00 6.1983D-01 Trust test= 1.15D+00 RLast= 2.07D-01 DXMaxT set to 7.19D-01 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00601 0.00890 0.01353 0.01608 Eigenvalues --- 0.01775 0.02020 0.02123 0.02200 0.02212 Eigenvalues --- 0.02238 0.02260 0.02272 0.02451 0.03319 Eigenvalues --- 0.06843 0.06975 0.07091 0.07128 0.15659 Eigenvalues --- 0.15889 0.15988 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16040 0.16115 0.16615 Eigenvalues --- 0.17158 0.21990 0.22741 0.23359 0.23530 Eigenvalues --- 0.24628 0.24996 0.25336 0.29772 0.31773 Eigenvalues --- 0.32139 0.33841 0.34053 0.34138 0.34372 Eigenvalues --- 0.34778 0.35204 0.35497 0.35820 0.36020 Eigenvalues --- 0.36136 0.40508 0.42005 0.43093 0.45634 Eigenvalues --- 0.46285 0.47556 0.48041 0.56623 0.87732 RFO step: Lambda=-9.45176128D-04 EMin= 3.43308609D-03 Quartic linear search produced a step of 0.13674. Iteration 1 RMS(Cart)= 0.08254243 RMS(Int)= 0.00176645 Iteration 2 RMS(Cart)= 0.00267567 RMS(Int)= 0.00002916 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00002910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85474 0.00177 -0.00013 -0.00269 -0.00283 2.85192 R2 2.05441 0.00186 0.00031 0.00201 0.00232 2.05673 R3 2.05621 0.00342 0.00071 0.00182 0.00253 2.05874 R4 2.06695 0.00033 -0.00005 0.00056 0.00051 2.06746 R5 2.80587 0.00117 0.00119 0.00592 0.00711 2.81298 R6 2.53614 0.00129 0.00060 -0.00322 -0.00263 2.53352 R7 2.65152 0.00023 0.00039 -0.00326 -0.00287 2.64866 R8 2.64868 0.00130 0.00022 -0.00237 -0.00215 2.64654 R9 2.61598 0.00091 0.00013 0.00158 0.00171 2.61769 R10 2.03138 0.00232 -0.00011 0.00426 0.00416 2.03553 R11 2.61618 0.00188 0.00008 0.00081 0.00089 2.61707 R12 3.63234 0.00013 -0.00007 -0.00125 -0.00132 3.63102 R13 2.62689 0.00044 -0.00009 0.00104 0.00094 2.62783 R14 2.04219 0.00042 0.00007 0.00037 0.00044 2.04262 R15 2.62247 0.00056 0.00010 0.00061 0.00071 2.62317 R16 2.04507 0.00097 0.00013 0.00060 0.00073 2.04580 R17 2.04194 0.00064 0.00004 0.00151 0.00155 2.04349 R18 2.82971 0.00440 0.00063 0.00297 0.00361 2.83331 R19 2.04860 0.00156 0.00022 0.00158 0.00180 2.05041 R20 2.03155 0.01102 0.00172 0.00830 0.01002 2.04157 R21 2.05853 0.00394 0.00059 0.00328 0.00387 2.06240 R22 2.03058 0.01215 0.00178 0.00746 0.00923 2.03981 A1 1.92708 0.00072 0.00017 0.00289 0.00306 1.93014 A2 1.95272 0.00076 -0.00062 0.00106 0.00044 1.95316 A3 1.94876 -0.00122 0.00005 -0.00457 -0.00451 1.94425 A4 1.88390 -0.00094 0.00039 0.00166 0.00203 1.88594 A5 1.88471 0.00041 -0.00023 0.00135 0.00112 1.88583 A6 1.86352 0.00024 0.00026 -0.00234 -0.00209 1.86143 A7 2.03576 -0.00109 -0.00128 0.00094 -0.00039 2.03537 A8 2.07359 0.00102 -0.00146 0.01654 0.01503 2.08862 A9 2.17352 0.00007 0.00275 -0.01705 -0.01435 2.15916 A10 2.12355 0.00034 0.00156 -0.01365 -0.01210 2.11145 A11 2.10981 -0.00082 -0.00116 0.00671 0.00554 2.11535 A12 2.04940 0.00048 -0.00042 0.00696 0.00654 2.05595 A13 2.10390 -0.00056 0.00007 -0.00269 -0.00263 2.10127 A14 2.09992 0.00019 0.00029 -0.00604 -0.00576 2.09416 A15 2.07924 0.00036 -0.00032 0.00883 0.00849 2.08773 A16 2.12758 0.00010 0.00015 -0.00243 -0.00229 2.12529 A17 2.07599 -0.00020 -0.00004 0.00136 0.00132 2.07730 A18 2.07944 0.00010 -0.00009 0.00112 0.00103 2.08047 A19 2.05831 0.00021 -0.00004 0.00327 0.00322 2.06153 A20 2.10908 0.00013 0.00009 -0.00102 -0.00094 2.10814 A21 2.11568 -0.00034 -0.00004 -0.00217 -0.00221 2.11347 A22 2.11110 -0.00043 -0.00007 -0.00122 -0.00130 2.10980 A23 2.08333 0.00015 -0.00003 -0.00060 -0.00063 2.08270 A24 2.08875 0.00029 0.00011 0.00182 0.00193 2.09068 A25 2.11560 0.00021 0.00037 -0.00372 -0.00335 2.11225 A26 2.09366 -0.00002 -0.00023 -0.00086 -0.00109 2.09258 A27 2.07391 -0.00019 -0.00014 0.00457 0.00442 2.07833 A28 2.25891 0.00079 0.00233 -0.01438 -0.01209 2.24682 A29 2.02704 -0.00124 -0.00115 0.00690 0.00570 2.03275 A30 1.99482 0.00048 -0.00104 0.00843 0.00735 2.00217 A31 1.90920 0.00186 0.00032 0.00442 0.00475 1.91395 A32 1.97312 -0.00203 -0.00075 -0.00501 -0.00576 1.96736 A33 1.96920 -0.00095 -0.00012 -0.00247 -0.00259 1.96661 A34 1.85626 0.00007 0.00078 0.00076 0.00155 1.85781 A35 1.89544 -0.00071 -0.00152 0.00019 -0.00133 1.89411 A36 1.85564 0.00180 0.00130 0.00233 0.00362 1.85925 D1 3.09115 -0.00008 0.00813 0.04964 0.05769 -3.13435 D2 -0.07631 -0.00003 0.00874 0.06704 0.07584 -0.00047 D3 -1.09342 -0.00027 0.00832 0.05441 0.06266 -1.03076 D4 2.02231 -0.00022 0.00893 0.07181 0.08081 2.10312 D5 0.99413 -0.00028 0.00827 0.04901 0.05721 1.05134 D6 -2.17333 -0.00023 0.00888 0.06640 0.07536 -2.09797 D7 -2.54164 0.00099 -0.00567 0.11358 0.10782 -2.43382 D8 0.56795 0.00103 -0.00682 0.11427 0.10736 0.67532 D9 0.62746 0.00092 -0.00623 0.09451 0.08837 0.71583 D10 -2.54613 0.00096 -0.00738 0.09520 0.08791 -2.45822 D11 -3.08321 0.00050 -0.00018 -0.01364 -0.01380 -3.09702 D12 -0.02127 0.00109 0.00190 0.00256 0.00446 -0.01680 D13 0.03032 0.00054 0.00040 0.00558 0.00597 0.03629 D14 3.09226 0.00113 0.00248 0.02177 0.02424 3.11650 D15 3.11800 0.00028 -0.00074 -0.00158 -0.00233 3.11567 D16 -0.00707 0.00066 -0.00263 -0.00857 -0.01118 -0.01825 D17 0.00734 0.00026 0.00038 -0.00226 -0.00188 0.00545 D18 -3.11773 0.00065 -0.00151 -0.00925 -0.01073 -3.12846 D19 -3.13659 -0.00021 0.00190 0.00357 0.00548 -3.13112 D20 0.01007 0.00008 0.00138 0.00699 0.00837 0.01845 D21 -0.02568 -0.00017 0.00083 0.00386 0.00470 -0.02098 D22 3.12099 0.00011 0.00031 0.00729 0.00760 3.12859 D23 0.01901 -0.00034 -0.00139 -0.00311 -0.00450 0.01451 D24 -3.10207 -0.00062 -0.00202 -0.00612 -0.00816 -3.11023 D25 -3.13891 -0.00072 0.00050 0.00366 0.00419 -3.13473 D26 0.02319 -0.00100 -0.00014 0.00064 0.00053 0.02372 D27 -0.02650 0.00028 0.00112 0.00676 0.00789 -0.01861 D28 3.13145 0.00007 0.00066 0.00107 0.00173 3.13318 D29 3.09454 0.00055 0.00176 0.00978 0.01156 3.10610 D30 -0.03069 0.00035 0.00130 0.00409 0.00540 -0.02530 D31 0.00785 -0.00017 0.00011 -0.00511 -0.00500 0.00285 D32 -3.13782 -0.00002 -0.00000 -0.00523 -0.00524 3.14013 D33 3.13302 0.00004 0.00058 0.00062 0.00119 3.13421 D34 -0.01265 0.00019 0.00046 0.00049 0.00095 -0.01170 D35 0.01841 0.00012 -0.00109 -0.00022 -0.00131 0.01710 D36 -3.12820 -0.00016 -0.00058 -0.00362 -0.00420 -3.13240 D37 -3.11909 -0.00003 -0.00097 -0.00008 -0.00106 -3.12015 D38 0.01748 -0.00031 -0.00046 -0.00349 -0.00395 0.01353 D39 2.77764 -0.00063 0.00420 -0.05774 -0.05354 2.72410 D40 -1.44069 -0.00056 0.00492 -0.05696 -0.05204 -1.49273 D41 0.66581 -0.00040 0.00598 -0.05945 -0.05346 0.61235 D42 -0.28551 -0.00114 0.00216 -0.07366 -0.07150 -0.35700 D43 1.77934 -0.00107 0.00288 -0.07287 -0.07000 1.70935 D44 -2.39734 -0.00091 0.00395 -0.07536 -0.07142 -2.46875 Item Value Threshold Converged? Maximum Force 0.012154 0.000450 NO RMS Force 0.001928 0.000300 NO Maximum Displacement 0.261787 0.001800 NO RMS Displacement 0.082742 0.001200 NO Predicted change in Energy=-5.246926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021284 -0.485022 0.018661 2 6 0 -0.021608 -0.132841 1.486163 3 6 0 1.307738 -0.034445 2.148719 4 6 0 1.508513 -0.537634 3.441389 5 6 0 2.758302 -0.467181 4.034606 6 6 0 3.839711 0.110284 3.390387 7 6 0 3.648526 0.606604 2.105533 8 6 0 2.407489 0.527912 1.488670 9 1 0 2.293654 0.915424 0.485561 10 1 0 4.480211 1.063316 1.584265 11 1 0 4.806251 0.163679 3.871341 12 35 0 3.001725 -1.215928 5.787347 13 1 0 0.689840 -0.988779 3.976660 14 6 0 -1.185087 0.080856 2.117092 15 6 0 -1.419156 0.488704 3.540765 16 1 0 -2.381722 0.971610 3.626977 17 1 0 -1.437486 -0.361208 4.225175 18 1 0 -0.662368 1.164036 3.910014 19 1 0 -2.083800 0.001146 1.514393 20 1 0 -1.038706 -0.523342 -0.365970 21 1 0 0.536390 0.239928 -0.573218 22 1 0 0.444810 -1.458935 -0.157991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509170 0.000000 3 C 2.550778 1.488564 0.000000 4 C 3.749416 2.515560 1.401609 0.000000 5 C 4.884080 3.786060 2.418257 1.385223 0.000000 6 C 5.160447 4.312188 2.823752 2.420100 1.384893 7 C 4.360526 3.794770 2.427364 2.770099 2.380511 8 C 3.014283 2.517363 1.400486 2.399304 2.755915 9 H 2.745575 2.731392 2.154153 3.385964 3.837084 10 H 5.011180 4.659055 3.404155 3.852654 3.363267 11 H 6.210399 5.393072 3.904648 3.398790 2.149125 12 Br 6.553667 5.367849 4.183910 2.862391 1.921452 13 H 4.052805 2.727886 2.152654 1.077159 2.134000 14 C 2.465374 1.340679 2.495690 3.064600 4.418995 15 C 3.912468 2.561416 3.106031 3.103948 4.313786 16 H 4.551197 3.372394 4.099940 4.176864 5.353142 17 H 4.440239 3.091772 3.457557 3.053581 4.201450 18 H 4.274694 2.822679 2.901695 2.797859 3.791751 19 H 2.593752 2.066733 3.450532 4.111972 5.478755 20 H 1.088373 2.148808 3.473972 4.580886 5.812529 21 H 1.089437 2.165956 2.842393 4.203177 5.164197 22 H 1.094055 2.163171 2.845123 3.864686 4.890162 6 7 8 9 10 6 C 0.000000 7 C 1.390589 0.000000 8 C 2.417064 1.388122 0.000000 9 H 3.387707 2.134328 1.081366 0.000000 10 H 2.140231 1.082593 2.142889 2.451541 0.000000 11 H 1.080910 2.157450 3.400565 4.282730 2.479187 12 Br 2.864695 4.158814 4.676827 5.757861 5.004676 13 H 3.387232 3.847100 3.382419 4.287888 4.929661 14 C 5.183700 4.862135 3.674422 3.931925 5.774490 15 C 5.274609 5.268320 4.342332 4.827145 6.241843 16 H 6.285228 6.229921 5.263627 5.633010 7.160113 17 H 5.363580 5.594377 4.802377 5.434695 6.634969 18 H 4.652862 4.706452 3.961260 4.530646 5.644943 19 H 6.214439 5.794444 4.522148 4.588737 6.649762 20 H 6.189560 5.418048 4.052294 3.728240 6.064597 21 H 5.161288 4.122565 2.799165 2.159926 4.570166 22 H 5.155462 4.433259 3.242092 3.077331 5.067708 11 12 13 14 15 11 H 0.000000 12 Br 2.971652 0.000000 13 H 4.275990 2.945334 0.000000 14 C 6.243427 5.716801 2.849116 0.000000 15 C 6.242646 5.243767 2.611671 1.499325 0.000000 16 H 7.237363 6.199518 3.660587 2.122530 1.080353 17 H 6.275744 4.783045 2.231843 2.168673 1.091378 18 H 5.559497 4.755437 2.543132 2.158954 1.079419 19 H 7.283847 6.752923 3.838722 1.085028 2.187613 20 H 7.251919 7.393786 4.697120 2.559703 4.053586 21 H 6.163735 6.975254 4.715363 3.197898 4.561897 22 H 6.155531 6.476411 4.168503 3.194295 4.576949 16 17 18 19 20 16 H 0.000000 17 H 1.739490 0.000000 18 H 1.753087 1.739685 0.000000 19 H 2.343837 2.810225 3.018573 0.000000 20 H 4.470146 4.611283 4.612257 2.214289 0.000000 21 H 5.166467 5.223230 4.731846 3.358651 1.762515 22 H 5.312515 4.894914 4.965328 3.364903 1.766185 21 22 21 H 0.000000 22 H 1.751267 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 3.707424 0.633598 0.975139 2 6 0 2.662548 -0.183681 0.255498 3 6 0 1.354933 0.480567 0.001059 4 6 0 0.149237 -0.217435 0.154674 5 6 0 -1.061930 0.421095 -0.055558 6 6 0 -1.128675 1.750722 -0.437089 7 6 0 0.063784 2.450437 -0.586003 8 6 0 1.285859 1.831513 -0.361620 9 1 0 2.194885 2.405601 -0.477588 10 1 0 0.034549 3.490533 -0.884923 11 1 0 -2.082410 2.231116 -0.604356 12 35 0 -2.692020 -0.559044 0.216677 13 1 0 0.160873 -1.254746 0.444712 14 6 0 2.946554 -1.437621 -0.124495 15 6 0 2.090820 -2.402882 -0.888671 16 1 0 2.717251 -3.129073 -1.386059 17 1 0 1.414414 -2.967723 -0.244827 18 1 0 1.474790 -1.916536 -1.629697 19 1 0 3.945531 -1.796520 0.100279 20 1 0 4.622507 0.058303 1.102482 21 1 0 3.954623 1.545606 0.432914 22 1 0 3.360348 0.942122 1.965748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3418291 0.4315714 0.3467901 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 804.5421452511 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.02D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409587/Gau-205958.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999989 -0.004493 0.000952 -0.000878 Ang= -0.54 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2961.92967172 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158079 -0.001840467 0.000549995 2 6 0.000394126 0.000826714 0.000732297 3 6 -0.000953678 -0.001344139 0.000511083 4 6 0.000499813 0.000985238 -0.000071340 5 6 -0.000641411 -0.000507084 0.000244943 6 6 0.000846350 -0.000133743 -0.000551087 7 6 -0.000101843 0.000934099 0.000265810 8 6 0.000234608 -0.000282104 -0.000410574 9 1 0.000066086 0.000475160 -0.000239844 10 1 0.000596775 0.000042030 -0.000432652 11 1 0.000353029 -0.000033464 -0.000041314 12 35 -0.000195546 0.000460170 0.000445680 13 1 -0.000169866 -0.002269854 0.000184581 14 6 0.001508514 0.001214072 -0.000806282 15 6 -0.000406618 -0.004976626 -0.001659888 16 1 -0.006133393 0.004373614 0.001173676 17 1 -0.001395728 -0.002768996 0.000619993 18 1 0.006029703 0.005352449 0.002310411 19 1 -0.000702761 -0.002300375 -0.000567149 20 1 -0.000996656 0.000255770 -0.000936947 21 1 0.000433094 0.001710554 -0.001837243 22 1 0.000577324 -0.000173018 0.000515851 ------------------------------------------------------------------- Cartesian Forces: Max 0.006133393 RMS 0.001760930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008366047 RMS 0.001431402 Search for a local minimum. Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 DE= -8.57D-04 DEPred=-5.25D-04 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 1.2094D+00 9.1940D-01 Trust test= 1.63D+00 RLast= 3.06D-01 DXMaxT set to 9.19D-01 ITU= 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00139 0.00697 0.00924 0.01387 0.01657 Eigenvalues --- 0.01776 0.02029 0.02118 0.02204 0.02228 Eigenvalues --- 0.02241 0.02263 0.02314 0.02569 0.03202 Eigenvalues --- 0.06825 0.07012 0.07093 0.07143 0.15620 Eigenvalues --- 0.15869 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16006 0.16015 0.16039 0.16144 0.16616 Eigenvalues --- 0.17175 0.21993 0.22712 0.23517 0.23691 Eigenvalues --- 0.24904 0.25006 0.25353 0.30895 0.31777 Eigenvalues --- 0.33825 0.33963 0.34079 0.34216 0.34559 Eigenvalues --- 0.34778 0.35203 0.35499 0.35820 0.36028 Eigenvalues --- 0.36128 0.40553 0.42268 0.44416 0.45529 Eigenvalues --- 0.46309 0.47570 0.48124 0.55149 0.61058 RFO step: Lambda=-5.54019065D-04 EMin= 1.38777124D-03 Quartic linear search produced a step of 1.21595. Iteration 1 RMS(Cart)= 0.13697377 RMS(Int)= 0.00426444 Iteration 2 RMS(Cart)= 0.00702426 RMS(Int)= 0.00006608 Iteration 3 RMS(Cart)= 0.00001698 RMS(Int)= 0.00006517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85192 0.00167 -0.00344 0.00147 -0.00196 2.84995 R2 2.05673 0.00125 0.00282 0.00093 0.00376 2.06048 R3 2.05874 0.00236 0.00308 0.00146 0.00453 2.06327 R4 2.06746 0.00032 0.00063 0.00054 0.00117 2.06863 R5 2.81298 0.00032 0.00864 0.00010 0.00874 2.82172 R6 2.53352 0.00160 -0.00319 -0.00057 -0.00377 2.52975 R7 2.64866 0.00066 -0.00349 -0.00019 -0.00367 2.64499 R8 2.64654 0.00123 -0.00261 -0.00027 -0.00287 2.64366 R9 2.61769 0.00044 0.00208 0.00033 0.00241 2.62010 R10 2.03553 0.00117 0.00505 0.00083 0.00588 2.04141 R11 2.61707 0.00140 0.00108 0.00080 0.00188 2.61895 R12 3.63102 0.00020 -0.00161 0.00037 -0.00124 3.62978 R13 2.62783 0.00018 0.00115 0.00021 0.00135 2.62918 R14 2.04262 0.00030 0.00053 0.00024 0.00077 2.04340 R15 2.62317 0.00035 0.00086 0.00022 0.00108 2.62425 R16 2.04580 0.00068 0.00089 0.00037 0.00127 2.04707 R17 2.04349 0.00039 0.00188 0.00066 0.00254 2.04603 R18 2.83331 0.00316 0.00439 0.00163 0.00602 2.83933 R19 2.05041 0.00107 0.00219 0.00092 0.00311 2.05351 R20 2.04157 0.00751 0.01219 0.00446 0.01665 2.05823 R21 2.06240 0.00257 0.00471 0.00135 0.00605 2.06846 R22 2.03981 0.00837 0.01122 0.00433 0.01555 2.05536 A1 1.93014 0.00060 0.00372 0.00270 0.00642 1.93656 A2 1.95316 0.00074 0.00053 0.00067 0.00118 1.95433 A3 1.94425 -0.00100 -0.00549 -0.00229 -0.00778 1.93647 A4 1.88594 -0.00090 0.00247 -0.00132 0.00113 1.88707 A5 1.88583 0.00036 0.00136 0.00096 0.00233 1.88816 A6 1.86143 0.00017 -0.00254 -0.00082 -0.00338 1.85805 A7 2.03537 -0.00163 -0.00047 -0.00471 -0.00528 2.03009 A8 2.08862 -0.00051 0.01828 0.00288 0.02105 2.10968 A9 2.15916 0.00215 -0.01745 0.00178 -0.01577 2.14339 A10 2.11145 0.00178 -0.01471 0.00177 -0.01295 2.09850 A11 2.11535 -0.00158 0.00674 -0.00271 0.00403 2.11938 A12 2.05595 -0.00021 0.00795 0.00102 0.00899 2.06493 A13 2.10127 -0.00027 -0.00320 -0.00086 -0.00408 2.09719 A14 2.09416 0.00058 -0.00701 0.00135 -0.00567 2.08849 A15 2.08773 -0.00032 0.01032 -0.00056 0.00975 2.09748 A16 2.12529 0.00029 -0.00278 0.00007 -0.00273 2.12256 A17 2.07730 -0.00028 0.00160 -0.00012 0.00148 2.07879 A18 2.08047 -0.00001 0.00125 0.00007 0.00132 2.08179 A19 2.06153 -0.00002 0.00391 0.00039 0.00427 2.06580 A20 2.10814 0.00016 -0.00114 -0.00006 -0.00120 2.10694 A21 2.11347 -0.00014 -0.00269 -0.00035 -0.00303 2.11044 A22 2.10980 -0.00027 -0.00158 -0.00058 -0.00218 2.10762 A23 2.08270 0.00013 -0.00076 0.00026 -0.00050 2.08220 A24 2.09068 0.00014 0.00234 0.00033 0.00268 2.09335 A25 2.11225 0.00047 -0.00408 -0.00001 -0.00410 2.10814 A26 2.09258 -0.00004 -0.00132 -0.00022 -0.00155 2.09102 A27 2.07833 -0.00043 0.00538 0.00019 0.00555 2.08389 A28 2.24682 0.00213 -0.01469 0.00135 -0.01343 2.23339 A29 2.03275 -0.00171 0.00694 -0.00169 0.00516 2.03790 A30 2.00217 -0.00042 0.00893 0.00015 0.00900 2.01117 A31 1.91395 0.00126 0.00577 0.00125 0.00704 1.92099 A32 1.96736 -0.00136 -0.00700 -0.00331 -0.01031 1.95705 A33 1.96661 -0.00065 -0.00315 -0.00061 -0.00378 1.96283 A34 1.85781 -0.00007 0.00188 0.00083 0.00274 1.86055 A35 1.89411 -0.00054 -0.00161 -0.00351 -0.00511 1.88900 A36 1.85925 0.00138 0.00440 0.00542 0.00979 1.86905 D1 -3.13435 -0.00002 0.07015 -0.02988 0.04010 -3.09425 D2 -0.00047 -0.00018 0.09222 -0.03674 0.05562 0.05516 D3 -1.03076 -0.00025 0.07619 -0.02924 0.04679 -0.98397 D4 2.10312 -0.00041 0.09826 -0.03611 0.06232 2.16544 D5 1.05134 -0.00021 0.06957 -0.03139 0.03803 1.08937 D6 -2.09797 -0.00037 0.09164 -0.03825 0.05356 -2.04441 D7 -2.43382 0.00107 0.13110 0.04545 0.17634 -2.25749 D8 0.67532 0.00101 0.13055 0.04871 0.17902 0.85434 D9 0.71583 0.00125 0.10745 0.05261 0.16030 0.87613 D10 -2.45822 0.00119 0.10689 0.05588 0.16299 -2.29523 D11 -3.09702 0.00065 -0.01678 0.01003 -0.00674 -3.10375 D12 -0.01680 0.00085 0.00543 0.00600 0.01142 -0.00538 D13 0.03629 0.00046 0.00726 0.00262 0.00988 0.04617 D14 3.11650 0.00066 0.02947 -0.00141 0.02804 -3.13864 D15 3.11567 0.00021 -0.00283 0.00547 0.00262 3.11828 D16 -0.01825 0.00076 -0.01359 0.01654 0.00297 -0.01528 D17 0.00545 0.00029 -0.00229 0.00238 0.00009 0.00554 D18 -3.12846 0.00084 -0.01305 0.01345 0.00044 -3.12802 D19 -3.13112 -0.00022 0.00666 -0.00368 0.00299 -3.12812 D20 0.01845 0.00007 0.01018 0.00247 0.01263 0.03108 D21 -0.02098 -0.00024 0.00571 -0.00050 0.00524 -0.01574 D22 3.12859 0.00005 0.00924 0.00565 0.01487 -3.13973 D23 0.01451 -0.00025 -0.00547 -0.00275 -0.00821 0.00630 D24 -3.11023 -0.00044 -0.00992 -0.00457 -0.01449 -3.12471 D25 -3.13473 -0.00079 0.00509 -0.01377 -0.00864 3.13982 D26 0.02372 -0.00099 0.00064 -0.01559 -0.01491 0.00880 D27 -0.01861 0.00013 0.00959 0.00110 0.01071 -0.00790 D28 3.13318 0.00007 0.00210 0.00325 0.00535 3.13853 D29 3.10610 0.00032 0.01405 0.00292 0.01700 3.12310 D30 -0.02530 0.00026 0.00656 0.00507 0.01164 -0.01366 D31 0.00285 -0.00007 -0.00608 0.00082 -0.00526 -0.00241 D32 3.14013 0.00007 -0.00637 0.00174 -0.00464 3.13548 D33 3.13421 -0.00001 0.00145 -0.00133 0.00012 3.13433 D34 -0.01170 0.00012 0.00116 -0.00042 0.00074 -0.01096 D35 0.01710 0.00013 -0.00159 -0.00112 -0.00272 0.01438 D36 -3.13240 -0.00016 -0.00511 -0.00722 -0.01235 3.13844 D37 -3.12015 -0.00001 -0.00129 -0.00204 -0.00333 -3.12349 D38 0.01353 -0.00029 -0.00481 -0.00814 -0.01296 0.00057 D39 2.72410 -0.00073 -0.06510 -0.03012 -0.09520 2.62890 D40 -1.49273 -0.00083 -0.06328 -0.03033 -0.09362 -1.58636 D41 0.61235 -0.00050 -0.06500 -0.02612 -0.09110 0.52125 D42 -0.35700 -0.00088 -0.08694 -0.02609 -0.11303 -0.47003 D43 1.70935 -0.00099 -0.08511 -0.02631 -0.11145 1.59790 D44 -2.46875 -0.00065 -0.08684 -0.02210 -0.10893 -2.57768 Item Value Threshold Converged? Maximum Force 0.008366 0.000450 NO RMS Force 0.001431 0.000300 NO Maximum Displacement 0.423222 0.001800 NO RMS Displacement 0.137916 0.001200 NO Predicted change in Energy=-1.039367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022847 -0.607303 0.040453 2 6 0 -0.031958 -0.157882 1.480036 3 6 0 1.299633 -0.041293 2.145534 4 6 0 1.524060 -0.651907 3.384828 5 6 0 2.769330 -0.565988 3.988401 6 6 0 3.816768 0.123251 3.398059 7 6 0 3.597416 0.729547 2.165172 8 6 0 2.359770 0.642916 1.541320 9 1 0 2.212489 1.125621 0.583422 10 1 0 4.403902 1.277066 1.692666 11 1 0 4.781360 0.183410 3.883026 12 35 0 3.051937 -1.438938 5.675869 13 1 0 0.724302 -1.196691 3.865015 14 6 0 -1.183176 0.107532 2.109583 15 6 0 -1.375149 0.604168 3.514587 16 1 0 -2.287389 1.195569 3.580504 17 1 0 -1.481989 -0.216447 4.231024 18 1 0 -0.545356 1.219507 3.854854 19 1 0 -2.095737 -0.012328 1.531897 20 1 0 -1.032281 -0.616305 -0.371672 21 1 0 0.593897 0.040359 -0.585860 22 1 0 0.392959 -1.615686 -0.052179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508131 0.000000 3 C 2.549644 1.493190 0.000000 4 C 3.685072 2.508682 1.399666 0.000000 5 C 4.835726 3.782282 2.414844 1.386499 0.000000 6 C 5.152656 4.309354 2.816355 2.420238 1.385887 7 C 4.405440 3.798591 2.423713 2.773946 2.385016 8 C 3.080991 2.522973 1.398966 2.402810 2.759963 9 H 2.880028 2.736574 2.152948 3.388423 3.842590 10 H 5.086921 4.667027 3.402888 3.857180 3.367355 11 H 6.202499 5.390628 3.897664 3.399405 2.149643 12 Br 6.473316 5.362511 4.181775 2.864035 1.920796 13 H 3.941178 2.709092 2.150015 1.080270 2.143630 14 C 2.477630 1.338685 2.487525 3.087414 4.427853 15 C 3.919947 2.554267 3.073334 3.162274 4.332489 16 H 4.572796 3.366121 4.056562 4.240118 5.370276 17 H 4.454520 3.110299 3.481001 3.153095 4.272558 18 H 4.261444 2.792945 2.813428 2.829416 3.767355 19 H 2.622074 2.069556 3.450497 4.116473 5.478123 20 H 1.090360 2.153978 3.479194 4.543946 5.784895 21 H 1.091836 2.167699 2.822277 4.136520 5.101376 22 H 1.094674 2.157180 2.851441 3.744500 4.803675 6 7 8 9 10 6 C 0.000000 7 C 1.391301 0.000000 8 C 2.416687 1.388692 0.000000 9 H 3.391258 2.139353 1.082711 0.000000 10 H 2.141117 1.083263 2.145584 2.460823 0.000000 11 H 1.081319 2.156620 3.399828 4.286519 2.477143 12 Br 2.865977 4.162315 4.680567 5.763215 5.007035 13 H 3.394648 3.854172 3.385036 4.286803 4.937412 14 C 5.163318 4.821209 3.627950 3.859561 5.723380 15 C 5.215444 5.153935 4.224322 4.662058 6.096689 16 H 6.200313 6.070525 5.104878 5.407060 6.952982 17 H 5.374574 5.564441 4.767822 5.362398 6.581608 18 H 4.520902 4.500849 3.758277 4.279812 5.401252 19 H 6.201505 5.776107 4.503441 4.555803 6.628251 20 H 6.186363 5.448026 4.092821 3.804608 6.115426 21 H 5.124976 4.130894 2.829537 2.272631 4.608391 22 H 5.162413 4.548111 3.392472 3.351036 5.244061 11 12 13 14 15 11 H 0.000000 12 Br 2.972743 0.000000 13 H 4.285408 2.959013 0.000000 14 C 6.223065 5.748578 2.901898 0.000000 15 C 6.181859 5.333339 2.788116 1.502510 0.000000 16 H 7.147251 6.311860 3.856701 2.136988 1.089166 17 H 6.285740 4.913100 2.441836 2.166740 1.094580 18 H 5.426618 4.829486 2.729496 2.165473 1.087649 19 H 7.270529 6.760642 3.846918 1.086673 2.197812 20 H 7.248477 7.343726 4.622980 2.589081 4.087802 21 H 6.125868 6.887637 4.621427 3.229229 4.583524 22 H 6.162844 6.317590 3.953448 3.182279 4.558045 16 17 18 19 20 16 H 0.000000 17 H 1.750895 0.000000 18 H 1.763667 1.755206 0.000000 19 H 2.385905 2.775543 3.052414 0.000000 20 H 4.525249 4.641868 4.633662 2.262587 0.000000 21 H 5.195663 5.251440 4.733733 3.423712 1.766788 22 H 5.318252 4.880484 4.917689 3.357627 1.769787 21 22 21 H 0.000000 22 H 1.751478 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 3.603644 0.590642 1.197024 2 6 0 2.655088 -0.179048 0.312559 3 6 0 1.348983 0.479166 0.011798 4 6 0 0.149234 -0.216817 0.199619 5 6 0 -1.063831 0.404995 -0.053758 6 6 0 -1.129153 1.714743 -0.502060 7 6 0 0.061637 2.409909 -0.687746 8 6 0 1.284649 1.805938 -0.427114 9 1 0 2.197936 2.366446 -0.582040 10 1 0 0.028562 3.432675 -1.043155 11 1 0 -2.083161 2.184635 -0.697818 12 35 0 -2.692723 -0.569330 0.240963 13 1 0 0.173036 -1.238374 0.550100 14 6 0 2.983169 -1.388542 -0.158148 15 6 0 2.187079 -2.269002 -1.079325 16 1 0 2.856229 -2.887782 -1.675674 17 1 0 1.532681 -2.954286 -0.531370 18 1 0 1.556443 -1.698498 -1.757414 19 1 0 3.958410 -1.775630 0.124563 20 1 0 4.544488 0.053537 1.320374 21 1 0 3.827765 1.579736 0.792587 22 1 0 3.169916 0.752191 2.189039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3373978 0.4259281 0.3518187 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 804.0884795152 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.07D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409587/Gau-205958.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999947 -0.008538 0.003667 -0.004496 Ang= -1.18 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2961.93077893 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340046 -0.001532343 -0.000197266 2 6 0.001989124 0.001460928 0.001499231 3 6 -0.002387567 -0.001418630 -0.000511555 4 6 0.000421942 0.000412713 0.000351067 5 6 -0.000596488 -0.000249156 -0.000376530 6 6 0.000663494 0.000052433 -0.000095118 7 6 -0.000126178 0.000422863 0.000234553 8 6 0.000192428 0.000248967 -0.000319499 9 1 0.000111207 0.000008748 -0.000062061 10 1 0.000160241 -0.000031960 -0.000223345 11 1 0.000072138 -0.000019875 -0.000001056 12 35 -0.000098080 0.000161686 0.000321303 13 1 0.000669677 -0.001034816 0.000022006 14 6 0.000273819 0.001184887 -0.000408606 15 6 -0.000702737 -0.001362730 -0.000392383 16 1 -0.001316931 0.001527821 0.000224979 17 1 -0.001067104 -0.000512938 0.000016133 18 1 0.002076691 0.000919317 0.000621923 19 1 -0.000222611 -0.001296643 0.000091098 20 1 -0.000116214 0.000127907 -0.000312645 21 1 0.000077663 0.000944716 -0.000610250 22 1 0.000265534 -0.000013893 0.000128022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002387567 RMS 0.000787676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002299540 RMS 0.000654630 Search for a local minimum. Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.11D-03 DEPred=-1.04D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.47D-01 DXNew= 1.5462D+00 1.3398D+00 Trust test= 1.07D+00 RLast= 4.47D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00611 0.00899 0.01379 0.01656 Eigenvalues --- 0.01766 0.02040 0.02103 0.02170 0.02220 Eigenvalues --- 0.02240 0.02252 0.02264 0.02387 0.03224 Eigenvalues --- 0.06827 0.07015 0.07086 0.07165 0.15330 Eigenvalues --- 0.15852 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16014 0.16086 0.16127 0.16530 Eigenvalues --- 0.17165 0.21991 0.22728 0.23512 0.23668 Eigenvalues --- 0.24958 0.25012 0.25354 0.30605 0.31801 Eigenvalues --- 0.33764 0.33946 0.34074 0.34200 0.34331 Eigenvalues --- 0.34781 0.35197 0.35498 0.35820 0.35904 Eigenvalues --- 0.36108 0.38096 0.41631 0.42375 0.45394 Eigenvalues --- 0.46363 0.47590 0.48027 0.53712 0.58569 RFO step: Lambda=-2.75419927D-04 EMin= 2.11132039D-03 Quartic linear search produced a step of 0.67977. Iteration 1 RMS(Cart)= 0.09956287 RMS(Int)= 0.00319913 Iteration 2 RMS(Cart)= 0.00417456 RMS(Int)= 0.00003571 Iteration 3 RMS(Cart)= 0.00001113 RMS(Int)= 0.00003476 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84995 0.00109 -0.00133 0.00106 -0.00028 2.84968 R2 2.06048 0.00023 0.00255 -0.00071 0.00184 2.06232 R3 2.06327 0.00095 0.00308 0.00102 0.00410 2.06737 R4 2.06863 0.00010 0.00080 -0.00029 0.00051 2.06914 R5 2.82172 -0.00123 0.00594 -0.00482 0.00112 2.82284 R6 2.52975 0.00099 -0.00256 -0.00017 -0.00273 2.52701 R7 2.64499 0.00070 -0.00250 0.00054 -0.00195 2.64303 R8 2.64366 0.00081 -0.00195 0.00021 -0.00174 2.64193 R9 2.62010 -0.00008 0.00164 -0.00025 0.00138 2.62149 R10 2.04141 0.00004 0.00400 -0.00058 0.00341 2.04483 R11 2.61895 0.00053 0.00128 0.00000 0.00127 2.62022 R12 3.62978 0.00019 -0.00084 0.00055 -0.00029 3.62949 R13 2.62918 -0.00003 0.00092 -0.00002 0.00089 2.63007 R14 2.04340 0.00006 0.00052 -0.00017 0.00036 2.04375 R15 2.62425 0.00010 0.00073 0.00009 0.00082 2.62507 R16 2.04707 0.00020 0.00086 -0.00021 0.00065 2.04773 R17 2.04603 0.00004 0.00173 0.00013 0.00186 2.04789 R18 2.83933 0.00076 0.00409 -0.00222 0.00187 2.84120 R19 2.05351 0.00028 0.00211 -0.00018 0.00194 2.05545 R20 2.05823 0.00195 0.01132 -0.00246 0.00886 2.06709 R21 2.06846 0.00050 0.00411 -0.00132 0.00279 2.07125 R22 2.05536 0.00230 0.01057 -0.00298 0.00759 2.06295 A1 1.93656 0.00028 0.00436 0.00076 0.00513 1.94168 A2 1.95433 -0.00018 0.00080 -0.00709 -0.00630 1.94803 A3 1.93647 -0.00014 -0.00529 0.00347 -0.00183 1.93464 A4 1.88707 -0.00034 0.00077 0.00022 0.00098 1.88805 A5 1.88816 0.00013 0.00158 0.00100 0.00259 1.89075 A6 1.85805 0.00024 -0.00230 0.00183 -0.00049 1.85756 A7 2.03009 -0.00116 -0.00359 -0.00340 -0.00703 2.02306 A8 2.10968 -0.00109 0.01431 -0.00011 0.01417 2.12385 A9 2.14339 0.00225 -0.01072 0.00354 -0.00721 2.13618 A10 2.09850 0.00221 -0.00880 0.00578 -0.00302 2.09547 A11 2.11938 -0.00166 0.00274 -0.00530 -0.00256 2.11682 A12 2.06493 -0.00055 0.00611 -0.00043 0.00568 2.07061 A13 2.09719 -0.00004 -0.00277 -0.00045 -0.00323 2.09396 A14 2.08849 0.00068 -0.00386 0.00252 -0.00134 2.08715 A15 2.09748 -0.00064 0.00663 -0.00205 0.00458 2.10206 A16 2.12256 0.00042 -0.00186 0.00108 -0.00080 2.12176 A17 2.07879 -0.00028 0.00101 -0.00054 0.00047 2.07925 A18 2.08179 -0.00014 0.00090 -0.00052 0.00038 2.08217 A19 2.06580 -0.00022 0.00290 -0.00075 0.00213 2.06793 A20 2.10694 0.00013 -0.00081 0.00002 -0.00079 2.10615 A21 2.11044 0.00009 -0.00206 0.00073 -0.00133 2.10911 A22 2.10762 -0.00003 -0.00148 0.00010 -0.00139 2.10624 A23 2.08220 0.00009 -0.00034 0.00038 0.00005 2.08225 A24 2.09335 -0.00005 0.00182 -0.00047 0.00135 2.09470 A25 2.10814 0.00043 -0.00279 0.00046 -0.00234 2.10580 A26 2.09102 -0.00010 -0.00106 -0.00113 -0.00220 2.08882 A27 2.08389 -0.00033 0.00377 0.00076 0.00452 2.08841 A28 2.23339 0.00159 -0.00913 0.00024 -0.00901 2.22438 A29 2.03790 -0.00101 0.00351 0.00061 0.00399 2.04189 A30 2.01117 -0.00058 0.00612 -0.00035 0.00565 2.01681 A31 1.92099 0.00037 0.00479 -0.00042 0.00439 1.92538 A32 1.95705 -0.00029 -0.00701 -0.00015 -0.00716 1.94989 A33 1.96283 -0.00033 -0.00257 -0.00038 -0.00295 1.95988 A34 1.86055 -0.00018 0.00186 -0.00071 0.00117 1.86172 A35 1.88900 -0.00002 -0.00347 0.00157 -0.00190 1.88711 A36 1.86905 0.00047 0.00666 0.00014 0.00678 1.87583 D1 -3.09425 0.00011 0.02726 -0.01046 0.01673 -3.07752 D2 0.05516 -0.00010 0.03781 -0.01478 0.02309 0.07825 D3 -0.98397 -0.00024 0.03181 -0.01453 0.01721 -0.96675 D4 2.16544 -0.00045 0.04236 -0.01884 0.02357 2.18901 D5 1.08937 -0.00015 0.02585 -0.01455 0.01126 1.10063 D6 -2.04441 -0.00036 0.03641 -0.01887 0.01761 -2.02679 D7 -2.25749 0.00053 0.11987 0.00387 0.12364 -2.13384 D8 0.85434 0.00048 0.12169 0.00613 0.12771 0.98205 D9 0.87613 0.00072 0.10897 0.00826 0.11734 0.99347 D10 -2.29523 0.00068 0.11079 0.01052 0.12141 -2.17383 D11 -3.10375 0.00017 -0.00458 -0.01085 -0.01544 -3.11919 D12 -0.00538 0.00027 0.00776 0.00424 0.01198 0.00660 D13 0.04617 -0.00004 0.00672 -0.01542 -0.00868 0.03750 D14 -3.13864 0.00006 0.01906 -0.00033 0.01874 -3.11990 D15 3.11828 0.00013 0.00178 0.00509 0.00686 3.12515 D16 -0.01528 0.00043 0.00202 0.00287 0.00490 -0.01037 D17 0.00554 0.00019 0.00006 0.00298 0.00304 0.00858 D18 -3.12802 0.00049 0.00030 0.00077 0.00108 -3.12694 D19 -3.12812 -0.00017 0.00204 -0.00317 -0.00114 -3.12927 D20 0.03108 -0.00010 0.00858 -0.00862 -0.00005 0.03102 D21 -0.01574 -0.00017 0.00356 -0.00085 0.00272 -0.01302 D22 -3.13973 -0.00009 0.01011 -0.00629 0.00381 -3.13591 D23 0.00630 -0.00011 -0.00558 -0.00248 -0.00805 -0.00175 D24 -3.12471 -0.00023 -0.00985 -0.00544 -0.01527 -3.13999 D25 3.13982 -0.00041 -0.00587 -0.00023 -0.00609 3.13372 D26 0.00880 -0.00052 -0.01014 -0.00319 -0.01332 -0.00452 D27 -0.00790 0.00000 0.00728 -0.00025 0.00704 -0.00086 D28 3.13853 0.00002 0.00364 0.00022 0.00386 -3.14079 D29 3.12310 0.00012 0.01155 0.00271 0.01428 3.13738 D30 -0.01366 0.00014 0.00791 0.00318 0.01110 -0.00256 D31 -0.00241 0.00002 -0.00358 0.00242 -0.00115 -0.00356 D32 3.13548 0.00011 -0.00316 0.00369 0.00053 3.13601 D33 3.13433 0.00000 0.00008 0.00195 0.00204 3.13637 D34 -0.01096 0.00009 0.00050 0.00322 0.00372 -0.00724 D35 0.01438 0.00007 -0.00185 -0.00188 -0.00373 0.01065 D36 3.13844 -0.00000 -0.00839 0.00352 -0.00489 3.13355 D37 -3.12349 -0.00002 -0.00227 -0.00316 -0.00542 -3.12891 D38 0.00057 -0.00009 -0.00881 0.00224 -0.00658 -0.00601 D39 2.62890 -0.00053 -0.06472 -0.04643 -0.11114 2.51776 D40 -1.58636 -0.00071 -0.06364 -0.04769 -0.11134 -1.69770 D41 0.52125 -0.00055 -0.06193 -0.04789 -0.10980 0.41145 D42 -0.47003 -0.00062 -0.07683 -0.06135 -0.13819 -0.60822 D43 1.59790 -0.00080 -0.07576 -0.06261 -0.13839 1.45951 D44 -2.57768 -0.00064 -0.07405 -0.06280 -0.13685 -2.71453 Item Value Threshold Converged? Maximum Force 0.002300 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.361103 0.001800 NO RMS Displacement 0.099862 0.001200 NO Predicted change in Energy=-4.538801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020705 -0.690816 0.063564 2 6 0 -0.039137 -0.174849 1.480411 3 6 0 1.291792 -0.050156 2.147094 4 6 0 1.543027 -0.731000 3.342715 5 6 0 2.786105 -0.629544 3.950065 6 6 0 3.802813 0.135628 3.399276 7 6 0 3.554418 0.810865 2.207894 8 6 0 2.316914 0.715750 1.584023 9 1 0 2.139055 1.254524 0.660721 10 1 0 4.337890 1.416894 1.768451 11 1 0 4.766820 0.203949 3.884746 12 35 0 3.105630 -1.576853 5.589996 13 1 0 0.764897 -1.339242 3.784807 14 6 0 -1.182858 0.133938 2.100701 15 6 0 -1.349991 0.679844 3.491587 16 1 0 -2.184170 1.386656 3.524472 17 1 0 -1.580440 -0.112256 4.213259 18 1 0 -0.454504 1.194743 3.844747 19 1 0 -2.103316 -0.009618 1.539244 20 1 0 -1.021993 -0.690607 -0.370525 21 1 0 0.629009 -0.086942 -0.576794 22 1 0 0.370683 -1.712730 0.026084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507984 0.000000 3 C 2.544443 1.493782 0.000000 4 C 3.633139 2.506137 1.398634 0.000000 5 C 4.794458 3.779938 2.412336 1.387231 0.000000 6 C 5.140940 4.305696 2.812063 2.420924 1.386561 7 C 4.431106 3.796644 2.421680 2.776844 2.387518 8 C 3.123249 2.520889 1.398048 2.405199 2.761903 9 H 2.967408 2.731213 2.151592 3.389785 3.845539 10 H 5.132877 4.666367 3.402106 3.860443 3.369776 11 H 6.190511 5.387164 3.893562 3.400113 2.149932 12 Br 6.410965 5.361330 4.180238 2.864868 1.920641 13 H 3.858143 2.704167 2.149759 1.082076 2.148549 14 C 2.486110 1.337238 2.481921 3.117878 4.444740 15 C 3.923907 2.548267 3.052798 3.222142 4.362566 16 H 4.579777 3.349276 4.005485 4.290630 5.380504 17 H 4.470735 3.138151 3.538730 3.301021 4.404948 18 H 4.247453 2.763765 2.735205 2.819690 3.720304 19 H 2.641766 2.071617 3.449330 4.131430 5.486602 20 H 1.091334 2.158234 3.478819 4.513214 5.759586 21 H 1.094007 2.164772 2.803605 4.075879 5.043801 22 H 1.094942 2.155944 2.848030 3.652153 4.733411 6 7 8 9 10 6 C 0.000000 7 C 1.391775 0.000000 8 C 2.416522 1.389128 0.000000 9 H 3.394068 2.143322 1.083696 0.000000 10 H 2.141855 1.083610 2.147082 2.467449 0.000000 11 H 1.081508 2.156409 3.399604 4.289894 2.476676 12 Br 2.866689 4.164279 4.682512 5.766169 5.008512 13 H 3.398942 3.858891 3.387506 4.286705 4.942495 14 C 5.152010 4.786596 3.585229 3.790034 5.677590 15 C 5.182285 5.071317 4.133556 4.529624 5.988692 16 H 6.117574 5.915768 4.947244 5.187370 6.754391 17 H 5.450085 5.589312 4.773662 5.321960 6.583466 18 H 4.409639 4.347196 3.608472 4.107085 5.227562 19 H 6.193801 5.755887 4.479576 4.513044 6.601258 20 H 6.178415 5.463167 4.116600 3.852172 6.143706 21 H 5.092318 4.137458 2.857004 2.368800 4.638696 22 H 5.155032 4.611398 3.480302 3.512050 5.345009 11 12 13 14 15 11 H 0.000000 12 Br 2.972992 0.000000 13 H 4.290316 2.965501 0.000000 14 C 6.211794 5.787324 2.966517 0.000000 15 C 6.147880 5.417431 2.938612 1.503499 0.000000 16 H 7.060089 6.405526 4.024337 2.144540 1.093855 17 H 6.363616 5.098990 2.681356 2.163697 1.096057 18 H 5.314650 4.837581 2.812758 2.167372 1.091667 19 H 7.262628 6.782178 3.877770 1.087697 2.203293 20 H 7.240022 7.304143 4.569517 2.610117 4.111159 21 H 6.091916 6.810491 4.539855 3.240467 4.588695 22 H 6.155400 6.201251 3.797748 3.182406 4.549158 16 17 18 19 20 16 H 0.000000 17 H 1.756604 0.000000 18 H 1.769506 1.764023 0.000000 19 H 2.428426 2.726590 3.079677 0.000000 20 H 4.564721 4.653754 4.652430 2.297873 0.000000 21 H 5.187085 5.275122 4.729349 3.456760 1.769962 22 H 5.326555 4.888848 4.869960 3.363170 1.772450 21 22 21 H 0.000000 22 H 1.753106 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 3.516803 0.552225 1.346892 2 6 0 2.647976 -0.176686 0.352989 3 6 0 1.342854 0.472811 0.027107 4 6 0 0.144968 -0.218581 0.235007 5 6 0 -1.066947 0.393414 -0.049833 6 6 0 -1.128399 1.689147 -0.539580 7 6 0 0.063145 2.378776 -0.743720 8 6 0 1.284965 1.782466 -0.458681 9 1 0 2.202986 2.331969 -0.630962 10 1 0 0.030842 3.390314 -1.130963 11 1 0 -2.081328 2.152531 -0.756055 12 35 0 -2.697312 -0.577412 0.247268 13 1 0 0.171340 -1.228176 0.623480 14 6 0 3.022942 -1.341491 -0.186302 15 6 0 2.276631 -2.160883 -1.202238 16 1 0 2.977058 -2.639736 -1.892616 17 1 0 1.700589 -2.965288 -0.730592 18 1 0 1.579803 -1.558986 -1.788657 19 1 0 3.982515 -1.745235 0.128813 20 1 0 4.474923 0.046963 1.480028 21 1 0 3.714399 1.580880 1.031179 22 1 0 3.023177 0.616980 2.322104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3381662 0.4208391 0.3550488 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 803.7357247786 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.08D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409587/Gau-205958.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.008029 0.003697 -0.003822 Ang= -1.10 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2961.93130786 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0016 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 -0.000353357 -0.000360070 -0.000787790 2 6 0.002035723 0.001178825 0.001268839 3 6 -0.002178145 -0.001139473 -0.000779699 4 6 0.000376016 0.000099894 0.000557528 5 6 -0.000404534 0.000001231 -0.000571924 6 6 0.000361625 0.000104241 0.000128597 7 6 -0.000100518 0.000036746 0.000076677 8 6 0.000473265 0.000306294 -0.000230540 9 1 0.000286135 -0.000210811 0.000240271 10 1 -0.000064959 -0.000025613 -0.000049073 11 1 -0.000067762 -0.000000824 0.000023146 12 35 0.000014139 -0.000081401 0.000137770 13 1 0.001050624 -0.000079687 -0.000009716 14 6 -0.000429414 0.000052159 0.000451926 15 6 -0.000329598 0.000938228 -0.000369901 16 1 0.000607318 -0.000264315 -0.000070197 17 1 -0.000639724 0.000352984 -0.000376375 18 1 -0.000514228 -0.000812190 -0.000038385 19 1 0.000031201 -0.000314377 0.000305088 20 1 0.000242950 -0.000007747 0.000093178 21 1 -0.000487546 0.000117454 -0.000017669 22 1 0.000090788 0.000108453 0.000018250 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178145 RMS 0.000572025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002700291 RMS 0.000582284 Search for a local minimum. Step number 9 out of a maximum of 112 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 8 9 DE= -5.29D-04 DEPred=-4.54D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 2.2533D+00 1.1959D+00 Trust test= 1.17D+00 RLast= 3.99D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00219 0.00511 0.00828 0.01372 0.01663 Eigenvalues --- 0.01764 0.02034 0.02115 0.02177 0.02216 Eigenvalues --- 0.02241 0.02243 0.02262 0.02377 0.03240 Eigenvalues --- 0.06853 0.06992 0.07107 0.07191 0.15089 Eigenvalues --- 0.15886 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.16018 0.16085 0.16115 0.16509 Eigenvalues --- 0.17158 0.21995 0.22727 0.23449 0.23635 Eigenvalues --- 0.24865 0.25001 0.25651 0.29377 0.31759 Eigenvalues --- 0.32432 0.33841 0.34047 0.34167 0.34338 Eigenvalues --- 0.34780 0.35198 0.35498 0.35820 0.35858 Eigenvalues --- 0.36106 0.37432 0.41384 0.42419 0.45454 Eigenvalues --- 0.46315 0.47580 0.48044 0.56668 0.58938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-4.27117991D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.82962 -0.82962 Iteration 1 RMS(Cart)= 0.06698890 RMS(Int)= 0.00306047 Iteration 2 RMS(Cart)= 0.00329343 RMS(Int)= 0.00002013 Iteration 3 RMS(Cart)= 0.00001073 RMS(Int)= 0.00001828 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84968 0.00069 -0.00023 0.00241 0.00218 2.85186 R2 2.06232 -0.00026 0.00153 -0.00107 0.00046 2.06278 R3 2.06737 -0.00021 0.00340 -0.00120 0.00220 2.06958 R4 2.06914 -0.00007 0.00042 -0.00074 -0.00032 2.06882 R5 2.82284 -0.00052 0.00093 -0.00078 0.00015 2.82299 R6 2.52701 0.00103 -0.00227 0.00162 -0.00065 2.52636 R7 2.64303 0.00071 -0.00162 0.00150 -0.00011 2.64292 R8 2.64193 0.00080 -0.00144 0.00214 0.00070 2.64263 R9 2.62149 -0.00027 0.00115 -0.00052 0.00063 2.62212 R10 2.04483 -0.00071 0.00283 -0.00213 0.00070 2.04553 R11 2.62022 -0.00011 0.00106 -0.00072 0.00034 2.62056 R12 3.62949 0.00016 -0.00024 0.00082 0.00058 3.63007 R13 2.63007 -0.00027 0.00074 -0.00072 0.00002 2.63010 R14 2.04375 -0.00005 0.00030 -0.00023 0.00006 2.04382 R15 2.62507 -0.00008 0.00068 -0.00028 0.00041 2.62548 R16 2.04773 -0.00004 0.00054 -0.00025 0.00029 2.04802 R17 2.04789 -0.00036 0.00154 -0.00142 0.00012 2.04801 R18 2.84120 -0.00061 0.00155 -0.00357 -0.00202 2.83918 R19 2.05545 -0.00014 0.00161 -0.00062 0.00099 2.05644 R20 2.06709 -0.00064 0.00735 -0.00257 0.00478 2.07187 R21 2.07125 -0.00037 0.00232 -0.00101 0.00130 2.07255 R22 2.06295 -0.00082 0.00630 -0.00369 0.00261 2.06556 A1 1.94168 -0.00005 0.00425 -0.00194 0.00231 1.94399 A2 1.94803 0.00006 -0.00523 0.00051 -0.00472 1.94331 A3 1.93464 0.00002 -0.00152 0.00157 0.00003 1.93467 A4 1.88805 -0.00018 0.00081 -0.00095 -0.00013 1.88791 A5 1.89075 0.00005 0.00215 -0.00085 0.00129 1.89204 A6 1.85756 0.00010 -0.00041 0.00173 0.00131 1.85887 A7 2.02306 -0.00050 -0.00583 0.00036 -0.00548 2.01758 A8 2.12385 -0.00220 0.01176 -0.00982 0.00194 2.12579 A9 2.13618 0.00270 -0.00598 0.00950 0.00352 2.13970 A10 2.09547 0.00199 -0.00251 0.00662 0.00411 2.09958 A11 2.11682 -0.00097 -0.00213 -0.00223 -0.00436 2.11246 A12 2.07061 -0.00102 0.00471 -0.00439 0.00032 2.07094 A13 2.09396 0.00026 -0.00268 0.00162 -0.00106 2.09291 A14 2.08715 0.00054 -0.00111 0.00293 0.00182 2.08897 A15 2.10206 -0.00081 0.00380 -0.00455 -0.00076 2.10130 A16 2.12176 0.00043 -0.00066 0.00163 0.00096 2.12272 A17 2.07925 -0.00024 0.00039 -0.00084 -0.00046 2.07879 A18 2.08217 -0.00020 0.00031 -0.00080 -0.00049 2.08168 A19 2.06793 -0.00030 0.00177 -0.00186 -0.00009 2.06784 A20 2.10615 0.00011 -0.00066 0.00055 -0.00011 2.10604 A21 2.10911 0.00019 -0.00110 0.00131 0.00020 2.10931 A22 2.10624 0.00011 -0.00115 0.00058 -0.00058 2.10566 A23 2.08225 0.00002 0.00004 0.00025 0.00029 2.08254 A24 2.09470 -0.00013 0.00112 -0.00083 0.00029 2.09499 A25 2.10580 0.00051 -0.00194 0.00240 0.00046 2.10626 A26 2.08882 -0.00005 -0.00182 0.00033 -0.00149 2.08733 A27 2.08841 -0.00046 0.00375 -0.00271 0.00105 2.08945 A28 2.22438 0.00204 -0.00748 0.00847 0.00089 2.22527 A29 2.04189 -0.00091 0.00331 -0.00288 0.00033 2.04223 A30 2.01681 -0.00114 0.00469 -0.00573 -0.00114 2.01568 A31 1.92538 -0.00006 0.00364 -0.00100 0.00264 1.92802 A32 1.94989 -0.00008 -0.00594 -0.00268 -0.00861 1.94128 A33 1.95988 0.00016 -0.00244 0.00347 0.00102 1.96090 A34 1.86172 -0.00018 0.00097 -0.00101 -0.00003 1.86169 A35 1.88711 0.00009 -0.00157 0.00054 -0.00103 1.88607 A36 1.87583 0.00006 0.00563 0.00058 0.00621 1.88204 D1 -3.07752 0.00002 0.01388 -0.02975 -0.01587 -3.09339 D2 0.07825 -0.00021 0.01915 -0.03328 -0.01411 0.06413 D3 -0.96675 -0.00021 0.01428 -0.03196 -0.01770 -0.98445 D4 2.18901 -0.00043 0.01955 -0.03549 -0.01594 2.17307 D5 1.10063 -0.00003 0.00934 -0.02842 -0.01908 1.08154 D6 -2.02679 -0.00025 0.01461 -0.03195 -0.01733 -2.04412 D7 -2.13384 0.00021 0.10258 -0.03612 0.06644 -2.06741 D8 0.98205 0.00011 0.10595 -0.03631 0.06961 1.05166 D9 0.99347 0.00039 0.09735 -0.03273 0.06465 1.05812 D10 -2.17383 0.00029 0.10072 -0.03291 0.06783 -2.10600 D11 -3.11919 0.00020 -0.01281 0.00714 -0.00568 -3.12487 D12 0.00660 -0.00004 0.00994 -0.00420 0.00572 0.01232 D13 0.03750 -0.00001 -0.00720 0.00346 -0.00373 0.03377 D14 -3.11990 -0.00025 0.01555 -0.00788 0.00767 -3.11223 D15 3.12515 -0.00003 0.00569 -0.00170 0.00400 3.12915 D16 -0.01037 0.00016 0.00407 -0.00104 0.00304 -0.00734 D17 0.00858 0.00007 0.00252 -0.00155 0.00097 0.00955 D18 -3.12694 0.00026 0.00089 -0.00089 0.00001 -3.12693 D19 -3.12927 -0.00007 -0.00095 -0.00070 -0.00164 -3.13091 D20 0.03102 -0.00005 -0.00004 -0.00272 -0.00276 0.02826 D21 -0.01302 -0.00013 0.00226 -0.00072 0.00154 -0.01148 D22 -3.13591 -0.00011 0.00316 -0.00275 0.00042 -3.13550 D23 -0.00175 0.00004 -0.00668 0.00354 -0.00313 -0.00488 D24 -3.13999 0.00003 -0.01267 0.00454 -0.00812 3.13508 D25 3.13372 -0.00015 -0.00506 0.00289 -0.00215 3.13157 D26 -0.00452 -0.00015 -0.01105 0.00390 -0.00714 -0.01166 D27 -0.00086 -0.00010 0.00584 -0.00317 0.00268 0.00182 D28 -3.14079 -0.00003 0.00320 -0.00241 0.00080 -3.14000 D29 3.13738 -0.00009 0.01185 -0.00418 0.00768 -3.13813 D30 -0.00256 -0.00003 0.00921 -0.00342 0.00579 0.00323 D31 -0.00356 0.00004 -0.00096 0.00085 -0.00011 -0.00367 D32 3.13601 0.00008 0.00044 0.00091 0.00135 3.13736 D33 3.13637 -0.00002 0.00169 0.00009 0.00178 3.13815 D34 -0.00724 0.00002 0.00309 0.00015 0.00324 -0.00400 D35 0.01065 0.00008 -0.00309 0.00110 -0.00200 0.00866 D36 3.13355 0.00006 -0.00405 0.00315 -0.00090 3.13265 D37 -3.12891 0.00004 -0.00450 0.00103 -0.00346 -3.13237 D38 -0.00601 0.00002 -0.00546 0.00309 -0.00236 -0.00838 D39 2.51776 -0.00041 -0.09220 -0.03342 -0.12561 2.39215 D40 -1.69770 -0.00073 -0.09237 -0.03704 -0.12941 -1.82710 D41 0.41145 -0.00059 -0.09109 -0.03574 -0.12683 0.28462 D42 -0.60822 -0.00018 -0.11464 -0.02223 -0.13687 -0.74509 D43 1.45951 -0.00050 -0.11481 -0.02586 -0.14067 1.31884 D44 -2.71453 -0.00036 -0.11353 -0.02456 -0.13809 -2.85262 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.271027 0.001800 NO RMS Displacement 0.067105 0.001200 NO Predicted change in Energy=-2.369128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019163 -0.733921 0.082723 2 6 0 -0.041591 -0.184073 1.487950 3 6 0 1.290044 -0.058394 2.153211 4 6 0 1.564997 -0.774726 3.322517 5 6 0 2.809654 -0.663483 3.925665 6 6 0 3.805398 0.142629 3.394886 7 6 0 3.533351 0.852825 2.229261 8 6 0 2.293210 0.751210 1.611203 9 1 0 2.094755 1.317395 0.708656 10 1 0 4.300379 1.490044 1.804805 11 1 0 4.770661 0.216763 3.877071 12 35 0 3.158633 -1.649363 5.536969 13 1 0 0.805225 -1.417099 3.748896 14 6 0 -1.184779 0.148138 2.096261 15 6 0 -1.354308 0.721228 3.474710 16 1 0 -2.094938 1.529586 3.465410 17 1 0 -1.723861 -0.035919 4.176858 18 1 0 -0.419980 1.122192 3.875978 19 1 0 -2.105326 -0.006373 1.536848 20 1 0 -1.019431 -0.750973 -0.353981 21 1 0 0.627735 -0.136764 -0.568685 22 1 0 0.381276 -1.752743 0.069326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509138 0.000000 3 C 2.541118 1.493861 0.000000 4 C 3.606590 2.509110 1.398573 0.000000 5 C 4.772355 3.781784 2.411834 1.387564 0.000000 6 C 5.134786 4.306097 2.812326 2.422019 1.386741 7 C 4.443618 3.795381 2.422505 2.778228 2.387618 8 C 3.144667 2.518182 1.398418 2.405696 2.761306 9 H 3.011368 2.725010 2.151068 3.389673 3.845011 10 H 5.154612 4.664309 3.403111 3.861988 3.370162 11 H 6.184116 5.387610 3.893854 3.401009 2.150056 12 Br 6.378496 5.364985 4.180027 2.865041 1.920949 13 H 3.819316 2.710964 2.151125 1.082449 2.148702 14 C 2.488177 1.336894 2.484079 3.149072 4.467768 15 C 3.925002 2.547549 3.057248 3.283806 4.411277 16 H 4.568903 3.326140 3.962530 4.327285 5.392255 17 H 4.489448 3.175249 3.630327 3.477402 4.583634 18 H 4.242003 2.748124 2.699239 2.800848 3.690751 19 H 2.644973 2.071948 3.451253 4.153343 5.504114 20 H 1.091577 2.161078 3.478413 4.494049 5.743251 21 H 1.095173 2.163326 2.802412 4.053012 5.023683 22 H 1.094773 2.156858 2.835358 3.597355 4.685601 6 7 8 9 10 6 C 0.000000 7 C 1.391787 0.000000 8 C 2.416322 1.389343 0.000000 9 H 3.394438 2.144207 1.083762 0.000000 10 H 2.142170 1.083763 2.147577 2.469034 0.000000 11 H 1.081541 2.156569 3.399641 4.290771 2.477236 12 Br 2.866716 4.164408 4.682238 5.765943 5.008844 13 H 3.399870 3.860638 3.389011 4.287587 4.944399 14 C 5.156388 4.772319 3.563058 3.748060 5.654434 15 C 5.192660 5.045560 4.096089 4.461222 5.946020 16 H 6.061567 5.802044 4.826986 5.019785 6.607515 17 H 5.587134 5.676380 4.831047 5.333077 6.651818 18 H 4.364036 4.291045 3.553623 4.048941 5.167869 19 H 6.197675 5.745637 4.463920 4.480954 6.583626 20 H 6.175072 5.474773 4.134259 3.886580 6.163027 21 H 5.087780 4.153359 2.883438 2.428647 4.665648 22 H 5.135796 4.624920 3.507514 3.573583 5.374656 11 12 13 14 15 11 H 0.000000 12 Br 2.972595 0.000000 13 H 4.290760 2.964740 0.000000 14 C 6.216371 5.825351 3.023456 0.000000 15 C 6.158866 5.499023 3.051426 1.502429 0.000000 16 H 7.002101 6.480516 4.144184 2.147407 1.096386 17 H 6.506346 5.319009 2.913260 2.157168 1.096747 18 H 5.269019 4.821501 2.822281 2.168201 1.093050 19 H 7.266749 6.812463 3.918496 1.088220 2.201985 20 H 7.236262 7.277817 4.539460 2.615230 4.115628 21 H 6.087164 6.780296 4.506913 3.235476 4.584068 22 H 6.135518 6.133475 3.719089 3.189724 4.552957 16 17 18 19 20 16 H 0.000000 17 H 1.759165 0.000000 18 H 1.772010 1.769705 0.000000 19 H 2.465488 2.667591 3.096059 0.000000 20 H 4.576616 4.640693 4.664831 2.304090 0.000000 21 H 5.144277 5.297202 4.736845 3.452519 1.771018 22 H 5.332795 4.924520 4.837133 3.374406 1.773334 21 22 21 H 0.000000 22 H 1.754762 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 3.462344 0.537585 1.427289 2 6 0 2.643023 -0.170172 0.375960 3 6 0 1.335306 0.468378 0.038693 4 6 0 0.137402 -0.220680 0.253711 5 6 0 -1.073528 0.385630 -0.048565 6 6 0 -1.134395 1.673548 -0.559067 7 6 0 0.057328 2.360912 -0.769775 8 6 0 1.278393 1.769561 -0.470479 9 1 0 2.197608 2.315420 -0.648303 10 1 0 0.025853 3.366789 -1.171973 11 1 0 -2.086959 2.131798 -0.787887 12 35 0 -2.704233 -0.586070 0.245790 13 1 0 0.161339 -1.223657 0.660111 14 6 0 3.059743 -1.304069 -0.196670 15 6 0 2.362341 -2.100174 -1.263039 16 1 0 3.078414 -2.430993 -2.024524 17 1 0 1.904674 -3.005896 -0.847034 18 1 0 1.576801 -1.527350 -1.762596 19 1 0 4.014934 -1.704411 0.137336 20 1 0 4.421747 0.041371 1.584947 21 1 0 3.657998 1.577943 1.146610 22 1 0 2.928011 0.568316 2.382314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3388444 0.4163975 0.3555574 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 802.9539605498 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.08D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409587/Gau-205958.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999978 -0.004563 0.002965 -0.003693 Ang= -0.75 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2961.93164974 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0016 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 -0.000072727 0.000551389 -0.000730925 2 6 0.001360083 0.000200321 0.000745716 3 6 -0.001376846 -0.000149960 -0.000524850 4 6 0.000185640 0.000017188 0.000341450 5 6 -0.000219659 0.000134044 -0.000403584 6 6 0.000082295 0.000059738 0.000252125 7 6 -0.000133777 -0.000174099 -0.000152085 8 6 0.000390199 -0.000002548 -0.000058651 9 1 0.000273616 -0.000161174 0.000196959 10 1 -0.000176014 -0.000006151 0.000044158 11 1 -0.000100124 0.000000776 0.000019116 12 35 0.000057175 -0.000179889 -0.000025679 13 1 0.000791301 0.000268776 -0.000060053 14 6 -0.000359643 -0.000395372 0.000634754 15 6 0.000204836 0.001566907 -0.000078366 16 1 0.001149172 -0.001351647 -0.000121523 17 1 -0.000158871 0.000857968 -0.000366083 18 1 -0.001736728 -0.001149286 -0.000427541 19 1 0.000163029 0.000206826 0.000253578 20 1 0.000296276 0.000022167 0.000275435 21 1 -0.000699245 -0.000406896 0.000215125 22 1 0.000080012 0.000090924 -0.000029077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001736728 RMS 0.000548683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002062737 RMS 0.000500784 Search for a local minimum. Step number 10 out of a maximum of 112 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 9 10 DE= -3.42D-04 DEPred=-2.37D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 2.2533D+00 1.0677D+00 Trust test= 1.44D+00 RLast= 3.56D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00154 0.00435 0.00767 0.01373 0.01660 Eigenvalues --- 0.01806 0.02032 0.02119 0.02203 0.02230 Eigenvalues --- 0.02241 0.02252 0.02263 0.02373 0.03228 Eigenvalues --- 0.06859 0.06982 0.07121 0.07211 0.15259 Eigenvalues --- 0.15888 0.15993 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16018 0.16094 0.16111 0.16507 Eigenvalues --- 0.17153 0.21998 0.22684 0.23261 0.23563 Eigenvalues --- 0.24615 0.25000 0.25520 0.28814 0.31686 Eigenvalues --- 0.32283 0.33835 0.34047 0.34175 0.34338 Eigenvalues --- 0.34778 0.35199 0.35498 0.35820 0.35884 Eigenvalues --- 0.36106 0.37669 0.41432 0.42431 0.45443 Eigenvalues --- 0.46202 0.47566 0.48046 0.55818 0.57511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-3.26721567D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.35037 -2.00000 0.64963 Iteration 1 RMS(Cart)= 0.06822680 RMS(Int)= 0.00498050 Iteration 2 RMS(Cart)= 0.00523181 RMS(Int)= 0.00002889 Iteration 3 RMS(Cart)= 0.00002880 RMS(Int)= 0.00001781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85186 0.00015 0.00313 -0.00068 0.00245 2.85430 R2 2.06278 -0.00038 -0.00058 -0.00023 -0.00081 2.06198 R3 2.06958 -0.00076 0.00031 -0.00074 -0.00043 2.06915 R4 2.06882 -0.00005 -0.00076 -0.00006 -0.00081 2.06801 R5 2.82299 -0.00038 -0.00053 -0.00195 -0.00247 2.82051 R6 2.52636 0.00052 0.00090 -0.00069 0.00021 2.52657 R7 2.64292 0.00028 0.00111 -0.00128 -0.00017 2.64275 R8 2.64263 0.00031 0.00207 -0.00099 0.00108 2.64371 R9 2.62212 -0.00032 -0.00005 -0.00006 -0.00011 2.62200 R10 2.04553 -0.00074 -0.00127 0.00029 -0.00098 2.04456 R11 2.62056 -0.00035 -0.00037 -0.00024 -0.00061 2.61995 R12 3.63007 0.00008 0.00097 0.00007 0.00105 3.63111 R13 2.63010 -0.00018 -0.00055 0.00054 -0.00001 2.63008 R14 2.04382 -0.00008 -0.00015 -0.00009 -0.00023 2.04358 R15 2.62548 -0.00025 0.00001 -0.00056 -0.00055 2.62493 R16 2.04802 -0.00015 -0.00003 -0.00016 -0.00019 2.04782 R17 2.04801 -0.00030 -0.00104 0.00063 -0.00041 2.04760 R18 2.83918 -0.00088 -0.00395 -0.00121 -0.00516 2.83402 R19 2.05644 -0.00030 0.00008 -0.00010 -0.00002 2.05641 R20 2.07187 -0.00177 0.00070 -0.00126 -0.00056 2.07131 R21 2.07255 -0.00077 -0.00005 -0.00102 -0.00108 2.07147 R22 2.06556 -0.00206 -0.00141 -0.00249 -0.00389 2.06167 A1 1.94399 -0.00029 -0.00021 -0.00235 -0.00256 1.94143 A2 1.94331 0.00037 -0.00228 0.00216 -0.00012 1.94319 A3 1.93467 0.00004 0.00124 -0.00013 0.00112 1.93579 A4 1.88791 -0.00013 -0.00082 -0.00035 -0.00117 1.88674 A5 1.89204 0.00008 0.00006 0.00120 0.00126 1.89330 A6 1.85887 -0.00007 0.00209 -0.00046 0.00164 1.86051 A7 2.01758 0.00006 -0.00283 -0.00024 -0.00309 2.01449 A8 2.12579 -0.00179 -0.00659 0.00103 -0.00559 2.12019 A9 2.13970 0.00174 0.00943 -0.00060 0.00880 2.14850 A10 2.09958 0.00093 0.00751 -0.00155 0.00595 2.10553 A11 2.11246 -0.00022 -0.00423 0.00016 -0.00408 2.10838 A12 2.07094 -0.00071 -0.00326 0.00117 -0.00209 2.06885 A13 2.09291 0.00030 0.00067 -0.00022 0.00045 2.09336 A14 2.08897 0.00024 0.00333 -0.00077 0.00255 2.09152 A15 2.10130 -0.00054 -0.00399 0.00099 -0.00301 2.09829 A16 2.12272 0.00022 0.00181 -0.00033 0.00149 2.12421 A17 2.07879 -0.00014 -0.00093 -0.00013 -0.00105 2.07774 A18 2.08168 -0.00008 -0.00091 0.00046 -0.00044 2.08124 A19 2.06784 -0.00024 -0.00151 -0.00009 -0.00160 2.06623 A20 2.10604 0.00008 0.00037 -0.00000 0.00036 2.10640 A21 2.10931 0.00016 0.00114 0.00010 0.00124 2.11055 A22 2.10566 0.00015 0.00012 0.00024 0.00036 2.10602 A23 2.08254 0.00000 0.00036 0.00038 0.00074 2.08328 A24 2.09499 -0.00015 -0.00049 -0.00062 -0.00111 2.09388 A25 2.10626 0.00029 0.00214 -0.00081 0.00134 2.10760 A26 2.08733 0.00006 -0.00058 0.00019 -0.00039 2.08694 A27 2.08945 -0.00035 -0.00152 0.00061 -0.00091 2.08854 A28 2.22527 0.00154 0.00706 0.00084 0.00797 2.23325 A29 2.04223 -0.00059 -0.00214 0.00022 -0.00186 2.04037 A30 2.01568 -0.00096 -0.00521 -0.00110 -0.00623 2.00944 A31 1.92802 -0.00034 0.00071 -0.00163 -0.00093 1.92709 A32 1.94128 0.00037 -0.00698 0.00185 -0.00513 1.93615 A33 1.96090 0.00028 0.00329 0.00145 0.00474 1.96564 A34 1.86169 -0.00025 -0.00080 -0.00341 -0.00424 1.85745 A35 1.88607 0.00017 -0.00016 0.00207 0.00189 1.88797 A36 1.88204 -0.00026 0.00398 -0.00054 0.00345 1.88549 D1 -3.09339 -0.00001 -0.03230 -0.00630 -0.03863 -3.13202 D2 0.06413 -0.00023 -0.03406 -0.01969 -0.05373 0.01041 D3 -0.98445 -0.00011 -0.03508 -0.00687 -0.04197 -1.02642 D4 2.17307 -0.00034 -0.03684 -0.02026 -0.05706 2.11600 D5 1.08154 0.00007 -0.03308 -0.00614 -0.03926 1.04228 D6 -2.04412 -0.00016 -0.03484 -0.01953 -0.05436 -2.09848 D7 -2.06741 0.00003 0.00939 0.01807 0.02746 -2.03995 D8 1.05166 -0.00013 0.01104 0.00681 0.01784 1.06950 D9 1.05812 0.00022 0.01107 0.03160 0.04268 1.10080 D10 -2.10600 0.00006 0.01272 0.02033 0.03306 -2.07294 D11 -3.12487 0.00022 0.00236 0.01425 0.01664 -3.10823 D12 0.01232 -0.00014 -0.00006 0.00333 0.00330 0.01561 D13 0.03377 -0.00000 0.00061 -0.00009 0.00049 0.03426 D14 -3.11223 -0.00037 -0.00181 -0.01101 -0.01285 -3.12508 D15 3.12915 -0.00012 0.00094 -0.00680 -0.00588 3.12327 D16 -0.00734 0.00001 0.00092 -0.00561 -0.00471 -0.01205 D17 0.00955 0.00003 -0.00066 0.00422 0.00356 0.01311 D18 -3.12693 0.00016 -0.00069 0.00541 0.00472 -3.12221 D19 -3.13091 0.00003 -0.00147 0.00598 0.00449 -3.12642 D20 0.02826 0.00004 -0.00370 0.00602 0.00230 0.03056 D21 -0.01148 -0.00011 0.00031 -0.00514 -0.00483 -0.01631 D22 -3.13550 -0.00010 -0.00191 -0.00510 -0.00701 3.14067 D23 -0.00488 0.00009 0.00100 -0.00007 0.00092 -0.00396 D24 3.13508 0.00017 -0.00105 0.00393 0.00288 3.13796 D25 3.13157 -0.00004 0.00105 -0.00127 -0.00023 3.13133 D26 -0.01166 0.00004 -0.00099 0.00273 0.00173 -0.00993 D27 0.00182 -0.00013 -0.00096 -0.00319 -0.00415 -0.00233 D28 -3.14000 -0.00004 -0.00143 -0.00096 -0.00239 3.14079 D29 -3.13813 -0.00021 0.00109 -0.00719 -0.00611 3.13894 D30 0.00323 -0.00012 0.00061 -0.00497 -0.00436 -0.00113 D31 -0.00367 0.00005 0.00061 0.00225 0.00286 -0.00081 D32 3.13736 0.00005 0.00148 0.00049 0.00196 3.13933 D33 3.13815 -0.00004 0.00108 0.00002 0.00110 3.13925 D34 -0.00400 -0.00004 0.00195 -0.00174 0.00021 -0.00379 D35 0.00866 0.00007 -0.00027 0.00191 0.00163 0.01029 D36 3.13265 0.00006 0.00196 0.00187 0.00383 3.13648 D37 -3.13237 0.00007 -0.00115 0.00369 0.00253 -3.12984 D38 -0.00838 0.00007 0.00108 0.00365 0.00472 -0.00365 D39 2.39215 -0.00031 -0.09743 -0.07196 -0.16939 2.22276 D40 -1.82710 -0.00061 -0.10242 -0.07607 -0.17847 -2.00558 D41 0.28462 -0.00048 -0.09994 -0.07444 -0.17439 0.11023 D42 -0.74509 0.00005 -0.09506 -0.06118 -0.15626 -0.90135 D43 1.31884 -0.00025 -0.10006 -0.06530 -0.16533 1.15350 D44 -2.85262 -0.00012 -0.09757 -0.06366 -0.16125 -3.01387 Item Value Threshold Converged? Maximum Force 0.002063 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.376199 0.001800 NO RMS Displacement 0.068414 0.001200 NO Predicted change in Energy=-1.718558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014231 -0.752008 0.100883 2 6 0 -0.040617 -0.196811 1.505328 3 6 0 1.290611 -0.064828 2.167237 4 6 0 1.589105 -0.797970 3.320131 5 6 0 2.838915 -0.680599 3.911207 6 6 0 3.818270 0.148547 3.386295 7 6 0 3.524567 0.872766 2.234646 8 6 0 2.279788 0.764453 1.627801 9 1 0 2.066891 1.339383 0.734381 10 1 0 4.277738 1.527324 1.812027 11 1 0 4.786690 0.228043 3.860958 12 35 0 3.219428 -1.695196 5.498020 13 1 0 0.845789 -1.459578 3.744787 14 6 0 -1.188402 0.146507 2.098879 15 6 0 -1.379764 0.743488 3.461265 16 1 0 -1.986550 1.654094 3.397868 17 1 0 -1.922937 0.054206 4.118119 18 1 0 -0.435218 0.996991 3.944821 19 1 0 -2.102616 -0.006742 1.528859 20 1 0 -1.019235 -0.810147 -0.320064 21 1 0 0.596764 -0.130392 -0.561830 22 1 0 0.426954 -1.753350 0.084919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510433 0.000000 3 C 2.538631 1.492551 0.000000 4 C 3.596715 2.512149 1.398485 0.000000 5 C 4.760684 3.783386 2.412022 1.387505 0.000000 6 C 5.127670 4.306775 2.814372 2.422694 1.386417 7 C 4.440262 3.792945 2.423672 2.777705 2.386193 8 C 3.145418 2.514618 1.398989 2.404618 2.759483 9 H 3.017665 2.719529 2.151161 3.388607 3.842990 10 H 5.152123 4.659924 3.403535 3.861362 3.369227 11 H 6.176367 5.388171 3.895771 3.401433 2.149880 12 Br 6.362015 5.367926 4.180018 2.864641 1.921502 13 H 3.810292 2.719461 2.152175 1.081932 2.146405 14 C 2.485557 1.337005 2.488944 3.177742 4.493097 15 C 3.923437 2.550131 3.075514 3.348163 4.475234 16 H 4.533153 3.285455 3.899863 4.336354 5.385110 17 H 4.520102 3.229987 3.761250 3.701004 4.822653 18 H 4.244065 2.744449 2.695506 2.776690 3.679046 19 H 2.637401 2.070874 3.453243 4.178936 5.527060 20 H 1.091150 2.160077 3.475278 4.478237 5.727631 21 H 1.094947 2.164211 2.816652 4.062022 5.033690 22 H 1.094343 2.158472 2.816568 3.567905 4.648530 6 7 8 9 10 6 C 0.000000 7 C 1.391780 0.000000 8 C 2.416314 1.389053 0.000000 9 H 3.393828 2.143209 1.083544 0.000000 10 H 2.142535 1.083660 2.146560 2.466676 0.000000 11 H 1.081417 2.157201 3.399895 4.290439 2.478968 12 Br 2.866597 4.163790 4.680961 5.764483 5.009111 13 H 3.398562 3.859560 3.388849 4.288102 4.943220 14 C 5.169547 4.770531 3.554169 3.725821 5.645142 15 C 5.232507 5.057051 4.093208 4.435135 5.944890 16 H 5.996894 5.686472 4.703853 4.860411 6.463147 17 H 5.788430 5.821753 4.936500 5.387030 6.777648 18 H 4.373096 4.315093 3.576858 4.084692 5.200195 19 H 6.207340 5.739064 4.450842 4.452868 6.568292 20 H 6.169088 5.477670 4.142112 3.905957 6.169887 21 H 5.103293 4.171167 2.903067 2.449831 4.683246 22 H 5.100718 4.594890 3.486088 3.560364 5.345490 11 12 13 14 15 11 H 0.000000 12 Br 2.972394 0.000000 13 H 4.288620 2.960322 0.000000 14 C 6.230032 5.863019 3.070253 0.000000 15 C 6.200854 5.590001 3.144355 1.499701 0.000000 16 H 6.937208 6.536863 4.223440 2.144116 1.096089 17 H 6.716803 5.604324 3.177540 2.150672 1.096177 18 H 5.278886 4.797576 2.777718 2.167513 1.090989 19 H 7.277111 6.850494 3.964109 1.088207 2.195348 20 H 7.229630 7.252564 4.519191 2.606740 4.103927 21 H 6.102869 6.785924 4.513945 3.216032 4.566796 22 H 6.098499 6.091220 3.695451 3.205444 4.571449 16 17 18 19 20 16 H 0.000000 17 H 1.755690 0.000000 18 H 1.771319 1.769797 0.000000 19 H 2.503007 2.596203 3.102349 0.000000 20 H 4.564122 4.610993 4.668626 2.288600 0.000000 21 H 5.053426 5.318354 4.758769 3.416565 1.769737 22 H 5.330226 5.005592 4.817319 3.396223 1.773445 21 22 21 H 0.000000 22 H 1.755310 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 3.423712 0.548473 1.469429 2 6 0 2.634781 -0.162052 0.395116 3 6 0 1.325718 0.462324 0.042669 4 6 0 0.127245 -0.225803 0.256927 5 6 0 -1.082780 0.376889 -0.055758 6 6 0 -1.144493 1.659993 -0.577280 7 6 0 0.047391 2.348350 -0.783751 8 6 0 1.267427 1.761550 -0.472871 9 1 0 2.185744 2.310420 -0.644638 10 1 0 0.017705 3.351458 -1.192667 11 1 0 -2.096759 2.113599 -0.815803 12 35 0 -2.713562 -0.594312 0.243397 13 1 0 0.146934 -1.224866 0.671731 14 6 0 3.093907 -1.274074 -0.188143 15 6 0 2.456225 -2.069449 -1.288071 16 1 0 3.163968 -2.218900 -2.111585 17 1 0 2.174623 -3.068702 -0.936221 18 1 0 1.563074 -1.588837 -1.690004 19 1 0 4.054411 -1.650943 0.157684 20 1 0 4.369682 0.041342 1.665817 21 1 0 3.644739 1.582094 1.183626 22 1 0 2.855748 0.597050 2.403583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3402512 0.4121337 0.3543598 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 801.9902306993 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.08D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409587/Gau-205958.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999988 -0.001209 0.002751 -0.003944 Ang= -0.57 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2961.93189350 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0016 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 -0.000127163 0.000457782 -0.000059940 2 6 0.000184950 0.000295622 -0.000196644 3 6 -0.000114523 -0.000049230 -0.000298141 4 6 -0.000078372 0.000081604 0.000334671 5 6 0.000013874 0.000038305 0.000013474 6 6 -0.000084393 -0.000028113 0.000066984 7 6 -0.000072726 -0.000005121 -0.000061522 8 6 0.000088996 -0.000071329 0.000035955 9 1 0.000134836 0.000020363 0.000143928 10 1 -0.000049743 -0.000019160 0.000043467 11 1 -0.000014887 -0.000003313 -0.000020110 12 35 0.000015146 -0.000046553 -0.000066616 13 1 0.000184261 0.000138580 -0.000101035 14 6 -0.000047684 -0.000360198 0.000092228 15 6 0.000108632 0.000392993 0.000384770 16 1 0.000611095 -0.000790681 -0.000073043 17 1 0.000229390 0.000461839 -0.000122585 18 1 -0.000924924 -0.000202925 -0.000336996 19 1 0.000083744 0.000113382 0.000062673 20 1 0.000101226 0.000002344 0.000047807 21 1 -0.000306425 -0.000365742 0.000192083 22 1 0.000064691 -0.000060448 -0.000081409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924924 RMS 0.000241104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000996661 RMS 0.000199278 Search for a local minimum. Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -2.44D-04 DEPred=-1.72D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 2.2533D+00 1.3002D+00 Trust test= 1.42D+00 RLast= 4.33D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00150 0.00401 0.00725 0.01393 0.01648 Eigenvalues --- 0.01800 0.02033 0.02115 0.02187 0.02223 Eigenvalues --- 0.02241 0.02247 0.02263 0.02364 0.03229 Eigenvalues --- 0.06836 0.07006 0.07103 0.07238 0.15310 Eigenvalues --- 0.15805 0.15994 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16016 0.16095 0.16099 0.16396 Eigenvalues --- 0.17153 0.21965 0.22493 0.23144 0.23530 Eigenvalues --- 0.24378 0.25000 0.25240 0.29279 0.31769 Eigenvalues --- 0.32387 0.33842 0.34048 0.34173 0.34337 Eigenvalues --- 0.34780 0.35197 0.35498 0.35820 0.35895 Eigenvalues --- 0.36114 0.37793 0.41438 0.42394 0.45260 Eigenvalues --- 0.46013 0.47555 0.48041 0.51044 0.57613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-2.23815958D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98331 0.43356 -0.63978 0.22291 Iteration 1 RMS(Cart)= 0.00915492 RMS(Int)= 0.00009350 Iteration 2 RMS(Cart)= 0.00009746 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85430 -0.00011 0.00093 -0.00099 -0.00006 2.85424 R2 2.06198 -0.00011 -0.00021 -0.00007 -0.00028 2.06169 R3 2.06915 -0.00050 0.00001 -0.00107 -0.00106 2.06809 R4 2.06801 0.00008 -0.00023 0.00028 0.00005 2.06806 R5 2.82051 0.00006 -0.00015 0.00006 -0.00009 2.82042 R6 2.52657 -0.00015 0.00033 -0.00029 0.00004 2.52661 R7 2.64275 0.00014 0.00039 -0.00006 0.00033 2.64308 R8 2.64371 0.00003 0.00066 -0.00043 0.00023 2.64393 R9 2.62200 -0.00009 -0.00004 -0.00008 -0.00013 2.62188 R10 2.04456 -0.00025 -0.00045 -0.00019 -0.00064 2.04392 R11 2.61995 -0.00017 -0.00013 -0.00022 -0.00035 2.61959 R12 3.63111 -0.00003 0.00029 -0.00032 -0.00003 3.63109 R13 2.63008 -0.00004 -0.00019 0.00015 -0.00004 2.63004 R14 2.04358 -0.00002 -0.00005 -0.00002 -0.00007 2.04351 R15 2.62493 -0.00010 -0.00001 -0.00022 -0.00023 2.62470 R16 2.04782 -0.00006 -0.00002 -0.00011 -0.00013 2.04769 R17 2.04760 -0.00013 -0.00036 0.00007 -0.00029 2.04732 R18 2.83402 -0.00019 -0.00117 0.00034 -0.00084 2.83319 R19 2.05641 -0.00012 -0.00002 -0.00022 -0.00024 2.05617 R20 2.07131 -0.00099 0.00003 -0.00196 -0.00194 2.06937 R21 2.07147 -0.00048 -0.00006 -0.00106 -0.00112 2.07035 R22 2.06167 -0.00100 -0.00054 -0.00180 -0.00233 2.05934 A1 1.94143 -0.00006 -0.00014 -0.00071 -0.00085 1.94059 A2 1.94319 0.00019 -0.00056 0.00149 0.00093 1.94412 A3 1.93579 0.00008 0.00040 0.00030 0.00071 1.93650 A4 1.88674 -0.00007 -0.00025 -0.00010 -0.00036 1.88638 A5 1.89330 -0.00002 -0.00006 -0.00009 -0.00014 1.89315 A6 1.86051 -0.00012 0.00063 -0.00095 -0.00032 1.86019 A7 2.01449 0.00057 -0.00066 0.00220 0.00153 2.01602 A8 2.12019 -0.00040 -0.00226 -0.00008 -0.00234 2.11786 A9 2.14850 -0.00016 0.00293 -0.00213 0.00079 2.14930 A10 2.10553 -0.00023 0.00229 -0.00211 0.00018 2.10571 A11 2.10838 0.00042 -0.00118 0.00194 0.00076 2.10914 A12 2.06885 -0.00019 -0.00110 0.00021 -0.00088 2.06796 A13 2.09336 0.00014 0.00027 0.00032 0.00059 2.09395 A14 2.09152 -0.00006 0.00101 -0.00105 -0.00004 2.09148 A15 2.09829 -0.00008 -0.00129 0.00072 -0.00056 2.09773 A16 2.12421 -0.00003 0.00055 -0.00053 0.00003 2.12423 A17 2.07774 0.00001 -0.00028 0.00018 -0.00010 2.07764 A18 2.08124 0.00003 -0.00028 0.00035 0.00007 2.08131 A19 2.06623 -0.00001 -0.00049 0.00015 -0.00034 2.06590 A20 2.10640 0.00002 0.00013 0.00008 0.00020 2.10661 A21 2.11055 -0.00000 0.00036 -0.00023 0.00013 2.11068 A22 2.10602 0.00008 0.00006 0.00027 0.00034 2.10636 A23 2.08328 -0.00004 0.00010 -0.00017 -0.00007 2.08321 A24 2.09388 -0.00003 -0.00016 -0.00011 -0.00027 2.09362 A25 2.10760 0.00002 0.00069 -0.00041 0.00028 2.10788 A26 2.08694 0.00013 -0.00012 0.00072 0.00060 2.08754 A27 2.08854 -0.00015 -0.00056 -0.00033 -0.00088 2.08766 A28 2.23325 0.00007 0.00225 -0.00070 0.00157 2.23482 A29 2.04037 0.00001 -0.00072 0.00034 -0.00035 2.04002 A30 2.00944 -0.00008 -0.00163 0.00027 -0.00134 2.00811 A31 1.92709 -0.00028 0.00014 -0.00206 -0.00193 1.92516 A32 1.93615 0.00036 -0.00191 0.00365 0.00174 1.93789 A33 1.96564 0.00014 0.00100 0.00035 0.00136 1.96700 A34 1.85745 -0.00003 -0.00020 -0.00043 -0.00065 1.85680 A35 1.88797 -0.00003 -0.00004 -0.00046 -0.00051 1.88746 A36 1.88549 -0.00018 0.00102 -0.00116 -0.00014 1.88535 D1 -3.13202 -0.00006 -0.00970 -0.00052 -0.01024 3.14093 D2 0.01041 0.00001 -0.01013 0.00339 -0.00674 0.00367 D3 -1.02642 -0.00006 -0.01051 -0.00011 -0.01063 -1.03705 D4 2.11600 0.00001 -0.01095 0.00380 -0.00713 2.10887 D5 1.04228 -0.00004 -0.00981 -0.00014 -0.00996 1.03232 D6 -2.09848 0.00003 -0.01024 0.00377 -0.00646 -2.10494 D7 -2.03995 -0.00002 -0.00033 0.00064 0.00031 -2.03964 D8 1.06950 0.00004 0.00025 0.00218 0.00243 1.07192 D9 1.10080 -0.00010 0.00008 -0.00334 -0.00326 1.09754 D10 -2.07294 -0.00004 0.00066 -0.00180 -0.00114 -2.07408 D11 -3.10823 0.00004 0.00080 0.00313 0.00394 -3.10428 D12 0.01561 -0.00009 -0.00034 -0.00302 -0.00335 0.01226 D13 0.03426 0.00012 0.00037 0.00735 0.00771 0.04197 D14 -3.12508 -0.00001 -0.00076 0.00119 0.00042 -3.12467 D15 3.12327 0.00001 0.00024 -0.00035 -0.00012 3.12315 D16 -0.01205 0.00007 0.00025 0.00142 0.00166 -0.01038 D17 0.01311 -0.00006 -0.00033 -0.00189 -0.00222 0.01089 D18 -3.12221 -0.00000 -0.00032 -0.00012 -0.00043 -3.12264 D19 -3.12642 -0.00004 -0.00050 -0.00080 -0.00131 -3.12773 D20 0.03056 -0.00000 -0.00118 0.00061 -0.00057 0.02999 D21 -0.01631 0.00003 0.00012 0.00066 0.00078 -0.01553 D22 3.14067 0.00006 -0.00056 0.00207 0.00152 -3.14099 D23 -0.00396 0.00006 0.00047 0.00184 0.00231 -0.00165 D24 3.13796 0.00010 -0.00003 0.00412 0.00409 -3.14114 D25 3.13133 0.00000 0.00046 0.00006 0.00052 3.13185 D26 -0.00993 0.00004 -0.00004 0.00234 0.00230 -0.00764 D27 -0.00233 -0.00002 -0.00038 -0.00048 -0.00087 -0.00319 D28 3.14079 -0.00000 -0.00049 -0.00027 -0.00076 3.14004 D29 3.13894 -0.00006 0.00012 -0.00277 -0.00265 3.13629 D30 -0.00113 -0.00004 0.00001 -0.00256 -0.00254 -0.00367 D31 -0.00081 -0.00002 0.00017 -0.00078 -0.00061 -0.00142 D32 3.13933 -0.00002 0.00041 -0.00134 -0.00093 3.13840 D33 3.13925 -0.00004 0.00027 -0.00099 -0.00073 3.13853 D34 -0.00379 -0.00003 0.00052 -0.00156 -0.00104 -0.00484 D35 0.01029 0.00002 -0.00003 0.00068 0.00066 0.01094 D36 3.13648 -0.00001 0.00065 -0.00072 -0.00007 3.13641 D37 -3.12984 0.00001 -0.00028 0.00125 0.00097 -3.12887 D38 -0.00365 -0.00002 0.00040 -0.00016 0.00025 -0.00341 D39 2.22276 -0.00015 -0.02476 -0.00442 -0.02918 2.19357 D40 -2.00558 -0.00014 -0.02615 -0.00398 -0.03012 -2.03569 D41 0.11023 -0.00001 -0.02548 -0.00260 -0.02809 0.08214 D42 -0.90135 -0.00003 -0.02365 0.00164 -0.02201 -0.92336 D43 1.15350 -0.00002 -0.02503 0.00208 -0.02295 1.13056 D44 -3.01387 0.00011 -0.02437 0.00345 -0.02092 -3.03479 Item Value Threshold Converged? Maximum Force 0.000997 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.044801 0.001800 NO RMS Displacement 0.009154 0.001200 NO Predicted change in Energy=-1.077437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016228 -0.753104 0.101612 2 6 0 -0.039468 -0.197283 1.505832 3 6 0 1.292085 -0.065185 2.166954 4 6 0 1.591432 -0.797988 3.320054 5 6 0 2.841404 -0.681004 3.910706 6 6 0 3.819902 0.149587 3.386976 7 6 0 3.525174 0.874822 2.236256 8 6 0 2.280879 0.765624 1.628857 9 1 0 2.068383 1.341864 0.736370 10 1 0 4.277242 1.531296 1.814825 11 1 0 4.788295 0.229410 3.861557 12 35 0 3.224130 -1.700694 5.493699 13 1 0 0.849173 -1.460426 3.744409 14 6 0 -1.187786 0.142614 2.100370 15 6 0 -1.381661 0.744023 3.459963 16 1 0 -1.968244 1.665892 3.387542 17 1 0 -1.946645 0.068572 4.111777 18 1 0 -0.439270 0.979374 3.954000 19 1 0 -2.101515 -0.011211 1.529974 20 1 0 -1.023276 -0.819958 -0.312719 21 1 0 0.584671 -0.127318 -0.565463 22 1 0 0.433264 -1.750728 0.082988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510400 0.000000 3 C 2.539794 1.492504 0.000000 4 C 3.597910 2.512387 1.398660 0.000000 5 C 4.762400 3.783759 2.412528 1.387438 0.000000 6 C 5.130728 4.307408 2.815038 2.422490 1.386229 7 C 4.443915 3.793363 2.423861 2.777097 2.385774 8 C 3.148922 2.515221 1.399108 2.404240 2.759303 9 H 3.022816 2.721044 2.151510 3.388491 3.842650 10 H 5.156303 4.660198 3.403514 3.860681 3.368771 11 H 6.179478 5.388766 3.896401 3.401280 2.149803 12 Br 6.361796 5.367905 4.180302 2.864492 1.921488 13 H 3.810405 2.719640 2.152030 1.081595 2.145726 14 C 2.483926 1.337026 2.489453 3.177485 4.493332 15 C 3.922285 2.550719 3.078248 3.352112 4.479749 16 H 4.523190 3.276039 3.887958 4.329729 5.377205 17 H 4.525824 3.240209 3.780159 3.727699 4.850537 18 H 4.245155 2.745522 2.698561 2.772121 3.677167 19 H 2.634206 2.070566 3.453286 4.178668 5.527112 20 H 1.091002 2.159335 3.475537 4.475960 5.726463 21 H 1.094385 2.164418 2.823189 4.069473 5.043362 22 H 1.094369 2.158970 2.814523 3.567585 4.647028 6 7 8 9 10 6 C 0.000000 7 C 1.391757 0.000000 8 C 2.416419 1.388931 0.000000 9 H 3.393384 2.142435 1.083393 0.000000 10 H 2.142414 1.083591 2.146230 2.465361 0.000000 11 H 1.081379 2.157228 3.399942 4.289786 2.478950 12 Br 2.866490 4.163513 4.680754 5.764121 5.008884 13 H 3.397813 3.858612 3.388309 4.288076 4.942201 14 C 5.170333 4.771434 3.555573 3.728449 5.645928 15 C 5.235928 5.058813 4.094828 4.436009 5.945541 16 H 5.983462 5.668235 4.685990 4.840255 6.441867 17 H 5.812484 5.840241 4.952043 5.397693 6.793550 18 H 4.376142 4.321851 3.584856 4.095469 5.208279 19 H 6.207858 5.739644 4.451812 4.455184 6.568790 20 H 6.171235 5.482513 4.147436 3.915663 6.176595 21 H 5.115190 4.183356 2.913675 2.460623 4.695939 22 H 5.098711 4.592383 3.483592 3.558743 5.342949 11 12 13 14 15 11 H 0.000000 12 Br 2.972508 0.000000 13 H 4.287884 2.959420 0.000000 14 C 6.230798 5.863230 3.069495 0.000000 15 C 6.204390 5.596967 3.149147 1.499258 0.000000 16 H 6.923798 6.536861 4.223630 2.141566 1.095065 17 H 6.741505 5.637103 3.207708 2.151072 1.095583 18 H 5.281896 4.793114 2.767063 2.167115 1.089753 19 H 7.277613 6.850399 3.963648 1.088079 2.193953 20 H 7.231881 7.247803 4.514039 2.603191 4.099708 21 H 6.115244 6.793799 4.519085 3.212652 4.563962 22 H 6.096296 6.088286 3.696384 3.206614 4.574024 16 17 18 19 20 16 H 0.000000 17 H 1.753971 0.000000 18 H 1.769164 1.768228 0.000000 19 H 2.506192 2.587675 3.101648 0.000000 20 H 4.556791 4.606328 4.667285 2.283021 0.000000 21 H 5.035795 5.321890 4.764323 3.408802 1.768933 22 H 5.325468 5.020454 4.816587 3.397763 1.773253 21 22 21 H 0.000000 22 H 1.754672 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 3.422723 0.546326 1.472980 2 6 0 2.634246 -0.160368 0.395856 3 6 0 1.325067 0.463673 0.043450 4 6 0 0.126698 -0.225981 0.254492 5 6 0 -1.083740 0.375944 -0.057775 6 6 0 -1.146478 1.659136 -0.578462 7 6 0 0.045015 2.348571 -0.783428 8 6 0 1.265319 1.763259 -0.471342 9 1 0 2.182525 2.313890 -0.642448 10 1 0 0.014863 3.351524 -1.192506 11 1 0 -2.098937 2.112038 -0.817384 12 35 0 -2.713813 -0.595699 0.243695 13 1 0 0.146573 -1.225171 0.668103 14 6 0 3.094314 -1.272487 -0.186524 15 6 0 2.463869 -2.065298 -1.291859 16 1 0 3.168578 -2.188303 -2.120967 17 1 0 2.205279 -3.074776 -0.953649 18 1 0 1.559631 -1.598298 -1.681510 19 1 0 4.054716 -1.648326 0.160300 20 1 0 4.363549 0.032052 1.674611 21 1 0 3.653575 1.577238 1.187311 22 1 0 2.850917 0.600964 2.404482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3397776 0.4118279 0.3542577 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 801.9078446399 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.09D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409587/Gau-205958.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000540 0.000135 -0.000380 Ang= -0.08 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2961.93190528 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0016 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 -0.000052243 0.000220266 0.000044565 2 6 -0.000009133 -0.000128089 -0.000055158 3 6 0.000005418 0.000239184 -0.000086427 4 6 -0.000058420 0.000017216 0.000089286 5 6 -0.000015709 -0.000041216 0.000019628 6 6 -0.000042148 0.000038203 0.000004491 7 6 0.000010721 0.000014902 0.000004154 8 6 -0.000040190 -0.000114421 0.000004996 9 1 0.000038085 0.000021491 0.000024310 10 1 -0.000001393 -0.000012650 0.000008546 11 1 0.000011052 -0.000007210 -0.000019271 12 35 -0.000008992 0.000006914 -0.000014007 13 1 -0.000003577 -0.000006762 -0.000039762 14 6 0.000023540 -0.000117229 0.000023557 15 6 0.000019108 0.000026873 0.000191257 16 1 0.000170261 -0.000165680 -0.000033970 17 1 0.000102223 0.000104879 -0.000051515 18 1 -0.000198791 0.000004559 -0.000091625 19 1 0.000021034 0.000037545 0.000001434 20 1 0.000036018 0.000012144 -0.000015117 21 1 -0.000043674 -0.000101537 0.000013071 22 1 0.000036810 -0.000049381 -0.000022445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239184 RMS 0.000075622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331946 RMS 0.000074388 Search for a local minimum. Step number 12 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -1.18D-05 DEPred=-1.08D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.82D-02 DXNew= 2.2533D+00 2.0472D-01 Trust test= 1.09D+00 RLast= 6.82D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00165 0.00393 0.00671 0.01432 0.01616 Eigenvalues --- 0.01834 0.02036 0.02115 0.02196 0.02221 Eigenvalues --- 0.02241 0.02244 0.02272 0.02356 0.03228 Eigenvalues --- 0.06808 0.07007 0.07100 0.07240 0.15007 Eigenvalues --- 0.15738 0.15992 0.15994 0.16001 0.16002 Eigenvalues --- 0.16006 0.16011 0.16083 0.16103 0.16296 Eigenvalues --- 0.17153 0.21963 0.22487 0.23288 0.23501 Eigenvalues --- 0.24503 0.24991 0.25028 0.28781 0.31668 Eigenvalues --- 0.32291 0.33846 0.34011 0.34196 0.34337 Eigenvalues --- 0.34778 0.35187 0.35496 0.35713 0.35821 Eigenvalues --- 0.36061 0.36865 0.41490 0.42351 0.45290 Eigenvalues --- 0.46014 0.47543 0.48063 0.50518 0.57477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-3.54385492D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15682 -0.11762 -0.22455 0.22101 -0.03566 Iteration 1 RMS(Cart)= 0.00677235 RMS(Int)= 0.00001941 Iteration 2 RMS(Cart)= 0.00002245 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85424 -0.00005 -0.00033 0.00004 -0.00028 2.85396 R2 2.06169 -0.00003 -0.00009 -0.00000 -0.00010 2.06160 R3 2.06809 -0.00009 -0.00045 0.00008 -0.00037 2.06772 R4 2.06806 0.00006 0.00005 0.00016 0.00021 2.06827 R5 2.82042 -0.00008 -0.00010 -0.00012 -0.00022 2.82020 R6 2.52661 -0.00013 0.00004 -0.00003 0.00001 2.52662 R7 2.64308 0.00001 -0.00000 0.00020 0.00019 2.64328 R8 2.64393 -0.00007 -0.00011 0.00000 -0.00011 2.64382 R9 2.62188 -0.00004 -0.00009 -0.00005 -0.00014 2.62174 R10 2.04392 -0.00001 -0.00015 -0.00002 -0.00016 2.04375 R11 2.61959 0.00001 -0.00010 0.00010 0.00001 2.61960 R12 3.63109 -0.00002 -0.00008 -0.00004 -0.00013 3.63096 R13 2.63004 -0.00001 0.00002 -0.00007 -0.00005 2.62999 R14 2.04351 0.00000 -0.00002 0.00002 0.00000 2.04351 R15 2.62470 0.00000 -0.00010 0.00010 -0.00001 2.62469 R16 2.04769 -0.00001 -0.00006 0.00002 -0.00004 2.04765 R17 2.04732 -0.00002 -0.00002 -0.00006 -0.00008 2.04724 R18 2.83319 -0.00001 0.00011 0.00013 0.00024 2.83343 R19 2.05617 -0.00002 -0.00015 0.00002 -0.00014 2.05604 R20 2.06937 -0.00023 -0.00090 0.00000 -0.00089 2.06848 R21 2.07035 -0.00015 -0.00036 -0.00017 -0.00053 2.06982 R22 2.05934 -0.00021 -0.00073 0.00007 -0.00066 2.05867 A1 1.94059 0.00002 -0.00048 0.00048 0.00001 1.94059 A2 1.94412 0.00008 0.00079 0.00000 0.00080 1.94492 A3 1.93650 0.00000 0.00008 -0.00004 0.00004 1.93654 A4 1.88638 -0.00004 -0.00004 -0.00025 -0.00029 1.88610 A5 1.89315 -0.00001 -0.00012 -0.00002 -0.00014 1.89301 A6 1.86019 -0.00005 -0.00025 -0.00021 -0.00046 1.85973 A7 2.01602 0.00022 0.00088 0.00027 0.00115 2.01718 A8 2.11786 0.00011 -0.00044 0.00027 -0.00017 2.11768 A9 2.14930 -0.00033 -0.00044 -0.00054 -0.00098 2.14832 A10 2.10571 -0.00026 -0.00061 -0.00030 -0.00091 2.10479 A11 2.10914 0.00024 0.00068 0.00036 0.00104 2.11017 A12 2.06796 0.00003 -0.00008 -0.00004 -0.00012 2.06784 A13 2.09395 0.00001 0.00019 -0.00000 0.00019 2.09414 A14 2.09148 -0.00004 -0.00029 0.00007 -0.00022 2.09126 A15 2.09773 0.00002 0.00010 -0.00007 0.00002 2.09775 A16 2.12423 -0.00004 -0.00014 -0.00001 -0.00016 2.12408 A17 2.07764 0.00001 0.00005 -0.00001 0.00003 2.07768 A18 2.08131 0.00003 0.00010 0.00002 0.00012 2.08143 A19 2.06590 0.00002 -0.00002 0.00005 0.00003 2.06593 A20 2.10661 0.00000 0.00004 0.00006 0.00010 2.10671 A21 2.11068 -0.00002 -0.00002 -0.00012 -0.00013 2.11054 A22 2.10636 0.00001 0.00012 -0.00004 0.00009 2.10644 A23 2.08321 -0.00001 -0.00003 -0.00007 -0.00010 2.08311 A24 2.09362 0.00000 -0.00009 0.00011 0.00002 2.09363 A25 2.10788 -0.00003 -0.00007 0.00004 -0.00004 2.10784 A26 2.08754 0.00006 0.00028 0.00018 0.00045 2.08799 A27 2.08766 -0.00003 -0.00021 -0.00022 -0.00043 2.08723 A28 2.23482 -0.00017 0.00007 -0.00037 -0.00032 2.23450 A29 2.04002 0.00009 -0.00005 0.00015 0.00009 2.04011 A30 2.00811 0.00008 -0.00004 0.00021 0.00016 2.00826 A31 1.92516 -0.00009 -0.00067 -0.00027 -0.00094 1.92422 A32 1.93789 0.00008 0.00141 0.00003 0.00145 1.93933 A33 1.96700 0.00003 0.00010 -0.00007 0.00003 1.96704 A34 1.85680 0.00003 -0.00022 0.00058 0.00036 1.85717 A35 1.88746 -0.00003 0.00012 -0.00069 -0.00057 1.88689 A36 1.88535 -0.00003 -0.00080 0.00044 -0.00036 1.88498 D1 3.14093 0.00000 0.00042 0.00194 0.00236 -3.13989 D2 0.00367 0.00001 0.00028 0.00181 0.00209 0.00575 D3 -1.03705 0.00001 0.00058 0.00196 0.00254 -1.03450 D4 2.10887 0.00002 0.00044 0.00183 0.00227 2.11114 D5 1.03232 0.00000 0.00084 0.00167 0.00251 1.03484 D6 -2.10494 0.00001 0.00070 0.00154 0.00224 -2.10271 D7 -2.03964 -0.00005 -0.00678 -0.00180 -0.00858 -2.04822 D8 1.07192 -0.00004 -0.00727 -0.00118 -0.00845 1.06347 D9 1.09754 -0.00005 -0.00664 -0.00166 -0.00830 1.08924 D10 -2.07408 -0.00004 -0.00713 -0.00104 -0.00816 -2.08225 D11 -3.10428 0.00003 0.00177 0.00114 0.00291 -3.10138 D12 0.01226 -0.00001 -0.00103 0.00059 -0.00044 0.01182 D13 0.04197 0.00003 0.00161 0.00099 0.00260 0.04458 D14 -3.12467 -0.00000 -0.00119 0.00045 -0.00075 -3.12541 D15 3.12315 0.00001 -0.00075 0.00112 0.00037 3.12352 D16 -0.01038 0.00002 -0.00031 0.00179 0.00148 -0.00891 D17 0.01089 -0.00000 -0.00028 0.00050 0.00022 0.01111 D18 -3.12264 0.00001 0.00015 0.00117 0.00132 -3.12132 D19 -3.12773 -0.00001 0.00023 -0.00102 -0.00078 -3.12851 D20 0.02999 0.00000 0.00051 -0.00055 -0.00004 0.02995 D21 -0.01553 -0.00000 -0.00026 -0.00041 -0.00067 -0.01620 D22 -3.14099 0.00001 0.00002 0.00005 0.00008 -3.14092 D23 -0.00165 0.00001 0.00069 -0.00026 0.00043 -0.00122 D24 -3.14114 0.00001 0.00172 -0.00112 0.00060 -3.14054 D25 3.13185 -0.00000 0.00025 -0.00093 -0.00067 3.13118 D26 -0.00764 -0.00001 0.00128 -0.00179 -0.00051 -0.00814 D27 -0.00319 -0.00001 -0.00054 -0.00009 -0.00063 -0.00383 D28 3.14004 0.00001 -0.00022 0.00045 0.00023 3.14026 D29 3.13629 -0.00001 -0.00157 0.00077 -0.00080 3.13549 D30 -0.00367 0.00001 -0.00125 0.00131 0.00006 -0.00361 D31 -0.00142 0.00000 -0.00001 0.00019 0.00018 -0.00124 D32 3.13840 0.00001 -0.00030 0.00067 0.00037 3.13877 D33 3.13853 -0.00001 -0.00033 -0.00035 -0.00068 3.13785 D34 -0.00484 -0.00001 -0.00062 0.00013 -0.00049 -0.00533 D35 0.01094 0.00000 0.00040 0.00007 0.00047 0.01141 D36 3.13641 -0.00001 0.00013 -0.00039 -0.00026 3.13614 D37 -3.12887 -0.00000 0.00070 -0.00042 0.00028 -3.12859 D38 -0.00341 -0.00001 0.00043 -0.00088 -0.00045 -0.00386 D39 2.19357 -0.00005 0.00810 -0.00140 0.00671 2.20028 D40 -2.03569 -0.00001 0.00830 -0.00083 0.00746 -2.02823 D41 0.08214 0.00003 0.00835 -0.00028 0.00807 0.09021 D42 -0.92336 -0.00002 0.01086 -0.00086 0.01000 -0.91336 D43 1.13056 0.00002 0.01106 -0.00029 0.01076 1.14132 D44 -3.03479 0.00006 0.01111 0.00025 0.01137 -3.02342 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.022698 0.001800 NO RMS Displacement 0.006773 0.001200 NO Predicted change in Energy=-1.653553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017190 -0.748193 0.098607 2 6 0 -0.039198 -0.197187 1.504582 3 6 0 1.292264 -0.064664 2.165538 4 6 0 1.588710 -0.793523 3.322007 5 6 0 2.838057 -0.676927 3.913878 6 6 0 3.818763 0.149927 3.388359 7 6 0 3.527110 0.870993 2.234274 8 6 0 2.283580 0.761664 1.625342 9 1 0 2.073928 1.335037 0.730388 10 1 0 4.281131 1.524203 1.811315 11 1 0 4.786833 0.229538 3.863633 12 35 0 3.216800 -1.691908 5.500769 13 1 0 0.844834 -1.453398 3.747301 14 6 0 -1.187245 0.139182 2.101653 15 6 0 -1.379591 0.738966 3.462321 16 1 0 -1.974226 1.655248 3.391839 17 1 0 -1.934634 0.059609 4.118131 18 1 0 -0.437189 0.983591 3.951033 19 1 0 -2.101424 -0.013507 1.531809 20 1 0 -1.024485 -0.812962 -0.315318 21 1 0 0.583591 -0.121293 -0.567209 22 1 0 0.431523 -1.746215 0.076290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510251 0.000000 3 C 2.540490 1.492386 0.000000 4 C 3.601566 2.511719 1.398763 0.000000 5 C 4.765901 3.783312 2.412682 1.387363 0.000000 6 C 5.132603 4.307315 2.815055 2.422321 1.386232 7 C 4.443523 3.793680 2.423781 2.776900 2.385774 8 C 3.147082 2.515805 1.399048 2.404189 2.759418 9 H 3.018570 2.722570 2.151701 3.388613 3.842720 10 H 5.154873 4.660741 3.403424 3.860464 3.368710 11 H 6.181426 5.388673 3.896421 3.401178 2.149868 12 Br 6.366526 5.367050 4.180374 2.864398 1.921421 13 H 3.814887 2.718339 2.151917 1.081508 2.145599 14 C 2.483678 1.337031 2.488694 3.172559 4.489237 15 C 3.922035 2.550644 3.076731 3.343504 4.471824 16 H 4.522377 3.276826 3.889970 4.323872 5.373047 17 H 4.526114 3.238713 3.773716 3.711549 4.833507 18 H 4.244604 2.745498 2.697747 2.767323 3.672321 19 H 2.633982 2.070569 3.452731 4.174964 5.523844 20 H 1.090950 2.159168 3.475906 4.478761 5.729209 21 H 1.094190 2.164704 2.823709 4.072857 5.046928 22 H 1.094482 2.158955 2.816638 3.575106 4.654231 6 7 8 9 10 6 C 0.000000 7 C 1.391729 0.000000 8 C 2.416452 1.388927 0.000000 9 H 3.393191 2.142136 1.083352 0.000000 10 H 2.142309 1.083571 2.146220 2.464940 0.000000 11 H 1.081381 2.157123 3.399910 4.289430 2.478691 12 Br 2.866530 4.163502 4.680797 5.764121 5.008818 13 H 3.397608 3.858322 3.388097 4.288100 4.941891 14 C 5.168737 4.772660 3.558227 3.734392 5.648514 15 C 5.232142 5.059767 4.098027 4.443596 5.948629 16 H 5.985375 5.676241 4.695521 4.855245 6.453272 17 H 5.800198 5.834201 4.949768 5.401118 6.789857 18 H 4.373182 4.321528 3.586178 4.098997 5.208954 19 H 6.206617 5.740748 4.453975 4.460315 6.571125 20 H 6.172635 5.482075 4.145950 3.912488 6.175311 21 H 5.117266 4.182971 2.911504 2.454743 4.694341 22 H 5.102798 4.592313 3.481255 3.552387 5.340920 11 12 13 14 15 11 H 0.000000 12 Br 2.972739 0.000000 13 H 4.287793 2.959352 0.000000 14 C 6.229153 5.856833 3.061668 0.000000 15 C 6.200432 5.584911 3.136198 1.499385 0.000000 16 H 6.925833 6.526698 4.211547 2.140648 1.094591 17 H 6.728430 5.613980 3.186243 2.152000 1.095301 18 H 5.278887 4.786608 2.761160 2.166983 1.089404 19 H 7.276302 6.844938 3.957540 1.088007 2.194115 20 H 7.233385 7.251753 4.517674 2.602848 4.099407 21 H 6.117409 6.798602 4.523024 3.213492 4.564126 22 H 6.100516 6.098007 3.705791 3.205812 4.574000 16 17 18 19 20 16 H 0.000000 17 H 1.753605 0.000000 18 H 1.768135 1.767485 0.000000 19 H 2.502126 2.592726 3.101053 0.000000 20 H 4.553798 4.609254 4.666291 2.282718 0.000000 21 H 5.037121 5.322273 4.762066 3.409809 1.768548 22 H 5.324514 5.019580 4.818728 3.396562 1.773211 21 22 21 H 0.000000 22 H 1.754306 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 3.430824 0.547526 1.463176 2 6 0 2.634785 -0.161532 0.393402 3 6 0 1.326279 0.464529 0.042582 4 6 0 0.127792 -0.225260 0.253192 5 6 0 -1.082740 0.377108 -0.057517 6 6 0 -1.145498 1.660888 -0.576756 7 6 0 0.045945 2.350550 -0.781062 8 6 0 1.266351 1.764919 -0.469993 9 1 0 2.183218 2.316071 -0.640986 10 1 0 0.015612 3.354068 -1.188684 11 1 0 -2.097962 2.114468 -0.814378 12 35 0 -2.712696 -0.594489 0.244315 13 1 0 0.147850 -1.224580 0.666252 14 6 0 3.088193 -1.278250 -0.185399 15 6 0 2.451107 -2.072260 -1.286229 16 1 0 3.155939 -2.207335 -2.112725 17 1 0 2.180825 -3.076606 -0.942832 18 1 0 1.553095 -1.598404 -1.680990 19 1 0 4.048951 -1.655600 0.158564 20 1 0 4.371585 0.031964 1.661506 21 1 0 3.662569 1.576785 1.173053 22 1 0 2.864448 0.606982 2.397829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3395646 0.4124333 0.3542913 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 802.0319609831 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.09D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409587/Gau-205958.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000491 -0.000462 0.000530 Ang= 0.10 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2961.93190781 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017783 -0.000005919 0.000042042 2 6 0.000058232 0.000010013 -0.000047317 3 6 -0.000006661 0.000050351 -0.000066987 4 6 0.000011395 0.000006573 0.000025116 5 6 -0.000026576 -0.000008912 0.000010588 6 6 0.000013891 0.000010902 -0.000017167 7 6 0.000016460 -0.000001747 0.000018864 8 6 -0.000035888 -0.000032269 0.000010556 9 1 0.000005789 0.000005942 -0.000003531 10 1 0.000001226 -0.000001515 -0.000001910 11 1 0.000002040 -0.000000531 0.000000392 12 35 -0.000001993 0.000004400 0.000004131 13 1 -0.000033766 -0.000019704 -0.000000212 14 6 -0.000001343 0.000040732 0.000052352 15 6 0.000048679 -0.000047311 0.000005296 16 1 -0.000023967 0.000049698 -0.000023442 17 1 -0.000028230 -0.000033391 -0.000003137 18 1 0.000018222 -0.000000526 0.000001663 19 1 -0.000018633 -0.000035196 0.000019191 20 1 0.000003246 0.000001674 -0.000007959 21 1 0.000010223 0.000015368 -0.000008727 22 1 0.000005437 -0.000008630 -0.000009799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066987 RMS 0.000024462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086225 RMS 0.000021529 Search for a local minimum. Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.53D-06 DEPred=-1.65D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 2.2533D+00 8.8016D-02 Trust test= 1.53D+00 RLast= 2.93D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00147 0.00385 0.00558 0.01436 0.01711 Eigenvalues --- 0.01917 0.02043 0.02115 0.02217 0.02220 Eigenvalues --- 0.02240 0.02243 0.02279 0.02420 0.03211 Eigenvalues --- 0.06797 0.07015 0.07093 0.07250 0.14834 Eigenvalues --- 0.15675 0.15937 0.15996 0.16001 0.16004 Eigenvalues --- 0.16006 0.16047 0.16084 0.16102 0.16549 Eigenvalues --- 0.17151 0.21929 0.22374 0.23136 0.23494 Eigenvalues --- 0.24393 0.24667 0.25004 0.27289 0.31866 Eigenvalues --- 0.32081 0.33894 0.34148 0.34267 0.34348 Eigenvalues --- 0.34781 0.35173 0.35251 0.35500 0.35820 Eigenvalues --- 0.36054 0.36523 0.41477 0.42411 0.45476 Eigenvalues --- 0.46109 0.47543 0.48047 0.52469 0.57582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-6.75318732D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35811 -0.31281 -0.06454 0.12429 -0.16300 RFO-DIIS coefs: 0.05795 Iteration 1 RMS(Cart)= 0.00338934 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85396 -0.00002 0.00009 -0.00016 -0.00006 2.85390 R2 2.06160 0.00000 -0.00009 0.00004 -0.00005 2.06155 R3 2.06772 0.00002 -0.00018 0.00012 -0.00006 2.06766 R4 2.06827 0.00001 0.00003 0.00002 0.00005 2.06832 R5 2.82020 -0.00006 -0.00009 -0.00016 -0.00025 2.81995 R6 2.52662 0.00002 0.00009 0.00005 0.00014 2.52676 R7 2.64328 0.00002 0.00019 -0.00005 0.00014 2.64342 R8 2.64382 -0.00003 0.00012 -0.00016 -0.00004 2.64378 R9 2.62174 -0.00001 -0.00007 -0.00001 -0.00008 2.62166 R10 2.04375 0.00003 -0.00019 0.00015 -0.00005 2.04371 R11 2.61960 0.00002 -0.00004 0.00006 0.00002 2.61962 R12 3.63096 0.00000 0.00001 0.00001 0.00002 3.63098 R13 2.62999 -0.00000 -0.00007 0.00003 -0.00004 2.62995 R14 2.04351 0.00000 -0.00001 0.00001 -0.00000 2.04351 R15 2.62469 0.00002 -0.00001 0.00003 0.00002 2.62472 R16 2.04765 0.00000 -0.00002 0.00001 -0.00002 2.04764 R17 2.04724 0.00001 -0.00013 0.00009 -0.00003 2.04720 R18 2.83343 -0.00003 -0.00017 -0.00002 -0.00019 2.83324 R19 2.05604 0.00001 -0.00007 0.00006 -0.00001 2.05602 R20 2.06848 0.00006 -0.00041 0.00031 -0.00010 2.06838 R21 2.06982 0.00003 -0.00025 0.00020 -0.00004 2.06978 R22 2.05867 0.00002 -0.00043 0.00018 -0.00025 2.05842 A1 1.94059 0.00001 -0.00004 0.00001 -0.00004 1.94056 A2 1.94492 -0.00001 0.00020 -0.00010 0.00010 1.94502 A3 1.93654 0.00001 0.00014 0.00001 0.00014 1.93669 A4 1.88610 -0.00000 -0.00017 -0.00002 -0.00018 1.88591 A5 1.89301 -0.00001 -0.00010 0.00009 -0.00001 1.89300 A6 1.85973 -0.00000 -0.00004 0.00001 -0.00003 1.85970 A7 2.01718 0.00004 0.00037 -0.00018 0.00019 2.01737 A8 2.11768 0.00004 -0.00068 0.00030 -0.00038 2.11731 A9 2.14832 -0.00008 0.00030 -0.00012 0.00018 2.14850 A10 2.10479 -0.00009 0.00017 -0.00028 -0.00010 2.10469 A11 2.11017 0.00007 0.00017 0.00008 0.00026 2.11043 A12 2.06784 0.00002 -0.00034 0.00018 -0.00016 2.06768 A13 2.09414 -0.00000 0.00016 -0.00006 0.00010 2.09424 A14 2.09126 -0.00002 0.00014 -0.00012 0.00002 2.09128 A15 2.09775 0.00002 -0.00030 0.00018 -0.00012 2.09763 A16 2.12408 -0.00001 0.00006 -0.00006 0.00001 2.12408 A17 2.07768 0.00001 -0.00005 0.00004 -0.00001 2.07767 A18 2.08143 0.00000 -0.00002 0.00002 0.00000 2.08143 A19 2.06593 0.00000 -0.00011 0.00003 -0.00007 2.06586 A20 2.10671 0.00000 0.00007 -0.00003 0.00004 2.10675 A21 2.11054 -0.00000 0.00003 -0.00000 0.00003 2.11057 A22 2.10644 0.00000 0.00006 0.00000 0.00006 2.10650 A23 2.08311 -0.00000 -0.00003 0.00002 -0.00000 2.08310 A24 2.09363 -0.00000 -0.00003 -0.00003 -0.00006 2.09358 A25 2.10784 -0.00001 0.00016 -0.00010 0.00006 2.10790 A26 2.08799 0.00001 0.00017 -0.00001 0.00016 2.08815 A27 2.08723 -0.00000 -0.00033 0.00011 -0.00022 2.08701 A28 2.23450 -0.00001 0.00042 0.00009 0.00052 2.23501 A29 2.04011 0.00002 -0.00014 0.00001 -0.00012 2.03999 A30 2.00826 -0.00001 -0.00033 -0.00007 -0.00039 2.00787 A31 1.92422 -0.00002 -0.00038 -0.00006 -0.00045 1.92377 A32 1.93933 -0.00003 0.00021 -0.00017 0.00004 1.93937 A33 1.96704 0.00000 0.00026 -0.00008 0.00018 1.96722 A34 1.85717 0.00002 0.00011 -0.00007 0.00004 1.85721 A35 1.88689 0.00001 -0.00026 0.00022 -0.00004 1.88685 A36 1.88498 0.00002 0.00006 0.00017 0.00023 1.88521 D1 -3.13989 -0.00000 -0.00151 0.00051 -0.00100 -3.14089 D2 0.00575 0.00001 -0.00135 0.00090 -0.00044 0.00531 D3 -1.03450 -0.00001 -0.00162 0.00043 -0.00119 -1.03569 D4 2.11114 0.00001 -0.00145 0.00082 -0.00063 2.11051 D5 1.03484 -0.00001 -0.00145 0.00039 -0.00107 1.03377 D6 -2.10271 0.00001 -0.00129 0.00078 -0.00051 -2.10321 D7 -2.04822 -0.00002 -0.00377 -0.00031 -0.00408 -2.05230 D8 1.06347 -0.00002 -0.00335 -0.00087 -0.00421 1.05926 D9 1.08924 -0.00004 -0.00395 -0.00070 -0.00465 1.08459 D10 -2.08225 -0.00003 -0.00352 -0.00126 -0.00478 -2.08703 D11 -3.10138 -0.00002 0.00120 -0.00107 0.00013 -3.10124 D12 0.01182 0.00000 -0.00047 0.00059 0.00013 0.01195 D13 0.04458 0.00000 0.00138 -0.00064 0.00074 0.04531 D14 -3.12541 0.00002 -0.00028 0.00102 0.00073 -3.12468 D15 3.12352 0.00001 0.00026 -0.00002 0.00025 3.12377 D16 -0.00891 0.00000 0.00073 -0.00007 0.00065 -0.00826 D17 0.01111 0.00000 -0.00016 0.00053 0.00037 0.01148 D18 -3.12132 -0.00000 0.00030 0.00047 0.00078 -3.12054 D19 -3.12851 -0.00000 -0.00053 0.00045 -0.00008 -3.12860 D20 0.02995 -0.00000 -0.00037 0.00031 -0.00006 0.02989 D21 -0.01620 0.00000 -0.00011 -0.00011 -0.00021 -0.01641 D22 -3.14092 0.00000 0.00005 -0.00024 -0.00019 -3.14111 D23 -0.00122 -0.00001 0.00038 -0.00062 -0.00024 -0.00147 D24 -3.14054 -0.00001 0.00038 -0.00045 -0.00007 -3.14061 D25 3.13118 -0.00000 -0.00009 -0.00057 -0.00065 3.13052 D26 -0.00814 -0.00000 -0.00009 -0.00039 -0.00048 -0.00863 D27 -0.00383 0.00001 -0.00031 0.00027 -0.00004 -0.00387 D28 3.14026 0.00000 -0.00005 0.00026 0.00021 3.14048 D29 3.13549 0.00001 -0.00031 0.00010 -0.00021 3.13527 D30 -0.00361 0.00000 -0.00004 0.00009 0.00004 -0.00357 D31 -0.00124 0.00000 0.00004 0.00016 0.00020 -0.00104 D32 3.13877 -0.00000 0.00016 0.00005 0.00021 3.13898 D33 3.13785 0.00000 -0.00023 0.00017 -0.00006 3.13779 D34 -0.00533 0.00000 -0.00010 0.00006 -0.00004 -0.00537 D35 0.01141 -0.00001 0.00017 -0.00024 -0.00007 0.01134 D36 3.13614 -0.00000 0.00002 -0.00011 -0.00009 3.13605 D37 -3.12859 -0.00000 0.00005 -0.00013 -0.00008 -3.12867 D38 -0.00386 -0.00000 -0.00011 0.00000 -0.00011 -0.00397 D39 2.20028 0.00000 -0.00242 0.00059 -0.00183 2.19845 D40 -2.02823 -0.00000 -0.00240 0.00036 -0.00203 -2.03026 D41 0.09021 0.00001 -0.00199 0.00041 -0.00158 0.08863 D42 -0.91336 -0.00002 -0.00078 -0.00105 -0.00183 -0.91518 D43 1.14132 -0.00002 -0.00076 -0.00127 -0.00203 1.13929 D44 -3.02342 -0.00001 -0.00035 -0.00123 -0.00158 -3.02501 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.010333 0.001800 NO RMS Displacement 0.003389 0.001200 NO Predicted change in Energy=-3.007741D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017290 -0.745294 0.097720 2 6 0 -0.038854 -0.196281 1.504444 3 6 0 1.292625 -0.064039 2.165128 4 6 0 1.587923 -0.790778 3.323314 5 6 0 2.837174 -0.674463 3.915348 6 6 0 3.819188 0.149844 3.388245 7 6 0 3.528857 0.868494 2.232348 8 6 0 2.285325 0.759532 1.623324 9 1 0 2.076965 1.331190 0.726995 10 1 0 4.283925 1.519556 1.807968 11 1 0 4.787271 0.229153 3.863544 12 35 0 3.214067 -1.686441 5.504608 13 1 0 0.843318 -1.449132 3.749627 14 6 0 -1.187125 0.138062 2.102388 15 6 0 -1.380401 0.735895 3.463672 16 1 0 -1.974684 1.652369 3.393538 17 1 0 -1.936379 0.055897 4.117984 18 1 0 -0.438552 0.979768 3.953524 19 1 0 -2.101263 -0.014995 1.532588 20 1 0 -1.024836 -0.810830 -0.315403 21 1 0 0.581889 -0.116646 -0.567839 22 1 0 0.432797 -1.742683 0.073475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510216 0.000000 3 C 2.540504 1.492256 0.000000 4 C 3.603225 2.511596 1.398837 0.000000 5 C 4.767311 3.783206 2.412782 1.387321 0.000000 6 C 5.132971 4.307319 2.815188 2.422299 1.386244 7 C 4.442534 3.793699 2.423813 2.776800 2.385714 8 C 3.145474 2.515854 1.399026 2.404121 2.759393 9 H 3.015572 2.722918 2.151762 3.388626 3.842675 10 H 5.153149 4.660755 3.403412 3.860356 3.368658 11 H 6.181811 5.388676 3.896553 3.401167 2.149904 12 Br 6.368819 5.366877 4.180460 2.864367 1.921430 13 H 3.817388 2.718218 2.151975 1.081484 2.145469 14 C 2.483450 1.337105 2.488764 3.170851 4.487984 15 C 3.921941 2.550936 3.077529 3.340865 4.470018 16 H 4.521348 3.276220 3.889776 4.320424 5.370326 17 H 4.526293 3.239565 3.775513 3.710668 4.833352 18 H 4.245059 2.746059 2.699050 2.763801 3.669921 19 H 2.633463 2.070553 3.452679 4.173564 5.522735 20 H 1.090924 2.159092 3.475825 4.479640 5.730006 21 H 1.094158 2.164722 2.824362 4.075246 5.049399 22 H 1.094510 2.159048 2.816409 3.577973 4.656405 6 7 8 9 10 6 C 0.000000 7 C 1.391707 0.000000 8 C 2.416485 1.388940 0.000000 9 H 3.393107 2.142001 1.083334 0.000000 10 H 2.142281 1.083562 2.146190 2.464682 0.000000 11 H 1.081380 2.157119 3.399944 4.289311 2.478688 12 Br 2.866549 4.163468 4.680780 5.764085 5.008808 13 H 3.397517 3.858192 3.388029 4.288167 4.941753 14 C 5.168824 4.773983 3.560006 3.737585 5.650451 15 C 5.233057 5.063059 4.101828 4.449399 5.953157 16 H 5.985530 5.679066 4.698775 4.861014 6.457697 17 H 5.802405 5.838214 4.953909 5.406672 6.794899 18 H 4.374548 4.326103 3.591357 4.106313 5.215033 19 H 6.206640 5.741818 4.455366 4.463046 6.572770 20 H 6.172882 5.481540 4.145102 3.911011 6.174330 21 H 5.118762 4.182842 2.910426 2.451138 4.693260 22 H 5.102647 4.589615 3.477783 3.546699 5.336840 11 12 13 14 15 11 H 0.000000 12 Br 2.972804 0.000000 13 H 4.287701 2.959176 0.000000 14 C 6.229236 5.854434 3.058641 0.000000 15 C 6.201360 5.580526 3.130662 1.499284 0.000000 16 H 6.926073 6.521303 4.205620 2.140196 1.094538 17 H 6.730693 5.611199 3.182376 2.151920 1.095278 18 H 5.280222 4.780811 2.753965 2.166918 1.089270 19 H 7.276323 6.842763 3.955069 1.088001 2.193755 20 H 7.233654 7.253104 4.519059 2.602393 4.098804 21 H 6.118985 6.802001 4.525966 3.213161 4.564043 22 H 6.100345 6.102116 3.710632 3.205907 4.574327 16 17 18 19 20 16 H 0.000000 17 H 1.753571 0.000000 18 H 1.767958 1.767504 0.000000 19 H 2.501851 2.591618 3.100821 0.000000 20 H 4.552560 4.608367 4.666231 2.281911 0.000000 21 H 5.035671 5.322441 4.762998 3.409022 1.768383 22 H 5.324017 5.020551 4.819312 3.396377 1.773209 21 22 21 H 0.000000 22 H 1.754283 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 3.434446 0.549707 1.457510 2 6 0 2.635123 -0.161283 0.391522 3 6 0 1.326671 0.465182 0.041776 4 6 0 0.128181 -0.224725 0.252477 5 6 0 -1.082482 0.377699 -0.057427 6 6 0 -1.145564 1.661859 -0.575720 7 6 0 0.045757 2.351755 -0.779792 8 6 0 1.266348 1.765970 -0.469680 9 1 0 2.182960 2.317513 -0.640661 10 1 0 0.015234 3.355637 -1.186482 11 1 0 -2.098146 2.115598 -0.812557 12 35 0 -2.712240 -0.594232 0.244453 13 1 0 0.148326 -1.224091 0.665354 14 6 0 3.085979 -1.280547 -0.184521 15 6 0 2.446533 -2.077576 -1.281657 16 1 0 3.149746 -2.214402 -2.109174 17 1 0 2.177505 -3.081135 -0.935065 18 1 0 1.547690 -1.605082 -1.675788 19 1 0 4.046779 -1.658079 0.159106 20 1 0 4.374523 0.032945 1.655817 21 1 0 3.667888 1.577479 1.163616 22 1 0 2.869947 0.613475 2.393046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3392196 0.4127066 0.3542088 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 802.0562967616 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.09D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409587/Gau-205958.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000449 -0.000198 0.000159 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2961.93190833 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004086 -0.000023554 0.000008452 2 6 -0.000009788 -0.000018318 -0.000012829 3 6 0.000013304 0.000022223 -0.000013884 4 6 0.000011336 0.000008053 0.000007455 5 6 -0.000009752 -0.000010629 0.000008281 6 6 0.000013440 0.000000125 -0.000019679 7 6 0.000009956 0.000003231 0.000015762 8 6 -0.000011630 -0.000004113 0.000008383 9 1 -0.000006765 0.000005821 -0.000009258 10 1 0.000004861 0.000003622 -0.000002345 11 1 -0.000000164 0.000002667 0.000003749 12 35 -0.000001370 0.000004661 0.000002305 13 1 -0.000050015 -0.000014270 0.000005895 14 6 0.000012550 -0.000012941 0.000005814 15 6 0.000021259 -0.000036370 -0.000028481 16 1 -0.000055965 0.000085959 0.000002761 17 1 -0.000022789 -0.000041827 0.000006872 18 1 0.000082405 0.000016468 0.000042843 19 1 -0.000014021 -0.000024282 -0.000003374 20 1 -0.000010379 -0.000000763 -0.000009755 21 1 0.000023681 0.000025333 -0.000020869 22 1 -0.000004241 0.000008904 0.000001904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085959 RMS 0.000022764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102633 RMS 0.000023754 Search for a local minimum. Step number 14 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -5.14D-07 DEPred=-3.01D-07 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.04D-02 DXMaxT set to 1.34D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00143 0.00297 0.00473 0.01483 0.01690 Eigenvalues --- 0.01980 0.02052 0.02115 0.02213 0.02221 Eigenvalues --- 0.02238 0.02243 0.02286 0.02378 0.03211 Eigenvalues --- 0.06940 0.07011 0.07088 0.07226 0.15082 Eigenvalues --- 0.15668 0.15891 0.15996 0.16001 0.16005 Eigenvalues --- 0.16007 0.16027 0.16086 0.16312 0.16552 Eigenvalues --- 0.17151 0.21970 0.22317 0.23008 0.23550 Eigenvalues --- 0.24162 0.24890 0.25008 0.27187 0.31845 Eigenvalues --- 0.31961 0.33800 0.34078 0.34223 0.34366 Eigenvalues --- 0.34780 0.35200 0.35438 0.35506 0.35822 Eigenvalues --- 0.36063 0.36581 0.41492 0.42395 0.45342 Eigenvalues --- 0.46246 0.47585 0.48016 0.56359 0.57528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-3.66479096D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58690 -0.40511 -0.20552 0.01453 0.02770 RFO-DIIS coefs: -0.02688 0.00838 Iteration 1 RMS(Cart)= 0.00327638 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85390 0.00001 -0.00007 0.00005 -0.00002 2.85387 R2 2.06155 0.00001 -0.00004 0.00004 0.00000 2.06155 R3 2.06766 0.00004 -0.00007 0.00009 0.00002 2.06768 R4 2.06832 -0.00001 0.00007 -0.00006 0.00000 2.06833 R5 2.81995 -0.00002 -0.00017 0.00003 -0.00014 2.81981 R6 2.52676 -0.00001 0.00009 -0.00001 0.00008 2.52684 R7 2.64342 -0.00000 0.00013 -0.00002 0.00011 2.64353 R8 2.64378 -0.00001 -0.00003 -0.00000 -0.00004 2.64374 R9 2.62166 0.00000 -0.00007 0.00001 -0.00005 2.62160 R10 2.04371 0.00005 -0.00005 0.00008 0.00004 2.04375 R11 2.61962 0.00002 0.00002 0.00003 0.00005 2.61967 R12 3.63098 -0.00000 -0.00001 0.00000 -0.00001 3.63097 R13 2.62995 0.00000 -0.00004 0.00001 -0.00003 2.62991 R14 2.04351 0.00000 0.00000 -0.00000 0.00000 2.04351 R15 2.62472 0.00002 0.00002 0.00002 0.00004 2.62476 R16 2.04764 0.00001 -0.00001 0.00001 0.00000 2.04764 R17 2.04720 0.00001 -0.00004 0.00004 -0.00000 2.04720 R18 2.83324 0.00003 -0.00005 0.00009 0.00004 2.83327 R19 2.05602 0.00002 -0.00002 0.00004 0.00002 2.05604 R20 2.06838 0.00010 -0.00016 0.00024 0.00008 2.06846 R21 2.06978 0.00004 -0.00009 0.00012 0.00003 2.06981 R22 2.05842 0.00009 -0.00019 0.00022 0.00002 2.05845 A1 1.94056 0.00001 0.00002 0.00001 0.00004 1.94059 A2 1.94502 -0.00001 0.00015 -0.00004 0.00010 1.94513 A3 1.93669 -0.00000 0.00008 -0.00007 0.00001 1.93670 A4 1.88591 -0.00000 -0.00015 0.00004 -0.00011 1.88580 A5 1.89300 -0.00000 -0.00004 0.00002 -0.00002 1.89299 A6 1.85970 0.00000 -0.00008 0.00005 -0.00003 1.85967 A7 2.01737 0.00003 0.00027 -0.00006 0.00021 2.01758 A8 2.11731 0.00007 -0.00023 0.00014 -0.00009 2.11722 A9 2.14850 -0.00009 -0.00005 -0.00008 -0.00012 2.14837 A10 2.10469 -0.00006 -0.00018 -0.00005 -0.00023 2.10446 A11 2.11043 0.00004 0.00030 -0.00001 0.00029 2.11072 A12 2.06768 0.00002 -0.00012 0.00006 -0.00006 2.06763 A13 2.09424 -0.00001 0.00008 -0.00004 0.00005 2.09428 A14 2.09128 -0.00002 -0.00001 -0.00009 -0.00010 2.09117 A15 2.09763 0.00003 -0.00008 0.00013 0.00005 2.09769 A16 2.12408 -0.00001 -0.00001 -0.00000 -0.00002 2.12407 A17 2.07767 0.00001 0.00000 0.00002 0.00002 2.07769 A18 2.08143 -0.00000 0.00001 -0.00002 -0.00001 2.08143 A19 2.06586 0.00001 -0.00003 0.00002 -0.00001 2.06585 A20 2.10675 -0.00000 0.00004 -0.00003 0.00001 2.10676 A21 2.11057 -0.00000 -0.00001 0.00001 0.00000 2.11057 A22 2.10650 -0.00000 0.00004 -0.00002 0.00002 2.10653 A23 2.08310 0.00000 -0.00002 0.00002 -0.00000 2.08310 A24 2.09358 0.00000 -0.00002 -0.00000 -0.00002 2.09356 A25 2.10790 -0.00001 0.00004 -0.00002 0.00002 2.10792 A26 2.08815 -0.00000 0.00015 -0.00007 0.00009 2.08824 A27 2.08701 0.00001 -0.00019 0.00009 -0.00010 2.08691 A28 2.23501 -0.00005 0.00023 -0.00006 0.00017 2.23518 A29 2.03999 0.00002 -0.00006 0.00000 -0.00005 2.03993 A30 2.00787 0.00003 -0.00018 0.00006 -0.00012 2.00775 A31 1.92377 0.00002 -0.00037 0.00025 -0.00012 1.92365 A32 1.93937 -0.00004 0.00019 -0.00029 -0.00010 1.93927 A33 1.96722 0.00000 0.00008 0.00004 0.00013 1.96735 A34 1.85721 0.00001 0.00014 -0.00010 0.00004 1.85725 A35 1.88685 -0.00000 -0.00013 0.00012 -0.00002 1.88684 A36 1.88521 0.00001 0.00010 -0.00003 0.00007 1.88528 D1 -3.14089 -0.00000 0.00001 0.00019 0.00020 -3.14069 D2 0.00531 0.00000 0.00032 0.00005 0.00037 0.00568 D3 -1.03569 0.00000 -0.00007 0.00022 0.00015 -1.03554 D4 2.11051 0.00000 0.00024 0.00007 0.00032 2.11083 D5 1.03377 -0.00000 -0.00002 0.00021 0.00019 1.03396 D6 -2.10321 0.00000 0.00029 0.00006 0.00036 -2.10286 D7 -2.05230 -0.00002 -0.00402 -0.00029 -0.00431 -2.05661 D8 1.05926 -0.00001 -0.00401 -0.00006 -0.00407 1.05519 D9 1.08459 -0.00002 -0.00434 -0.00014 -0.00448 1.08011 D10 -2.08703 -0.00001 -0.00433 0.00009 -0.00424 -2.09127 D11 -3.10124 0.00000 0.00039 0.00019 0.00057 -3.10067 D12 0.01195 0.00001 0.00005 0.00034 0.00039 0.01234 D13 0.04531 0.00000 0.00072 0.00003 0.00075 0.04606 D14 -3.12468 0.00001 0.00039 0.00018 0.00057 -3.12411 D15 3.12377 0.00000 0.00029 -0.00008 0.00021 3.12398 D16 -0.00826 -0.00000 0.00067 -0.00020 0.00047 -0.00779 D17 0.01148 -0.00000 0.00027 -0.00030 -0.00003 0.01145 D18 -3.12054 -0.00001 0.00065 -0.00043 0.00023 -3.12031 D19 -3.12860 -0.00000 -0.00022 0.00009 -0.00013 -3.12873 D20 0.02989 -0.00000 -0.00010 -0.00001 -0.00011 0.02979 D21 -0.01641 0.00001 -0.00021 0.00032 0.00010 -0.01631 D22 -3.14111 0.00000 -0.00009 0.00022 0.00012 -3.14098 D23 -0.00147 -0.00000 -0.00012 0.00004 -0.00008 -0.00155 D24 -3.14061 -0.00001 -0.00008 -0.00005 -0.00013 -3.14075 D25 3.13052 0.00000 -0.00051 0.00016 -0.00034 3.13018 D26 -0.00863 0.00000 -0.00047 0.00008 -0.00039 -0.00902 D27 -0.00387 0.00001 -0.00009 0.00021 0.00012 -0.00375 D28 3.14048 -0.00000 0.00019 -0.00013 0.00006 3.14053 D29 3.13527 0.00001 -0.00013 0.00030 0.00017 3.13544 D30 -0.00357 0.00000 0.00015 -0.00004 0.00011 -0.00346 D31 -0.00104 -0.00000 0.00015 -0.00019 -0.00005 -0.00109 D32 3.13898 -0.00000 0.00022 -0.00020 0.00001 3.13900 D33 3.13779 0.00000 -0.00013 0.00015 0.00002 3.13781 D34 -0.00537 0.00000 -0.00006 0.00014 0.00008 -0.00529 D35 0.01134 -0.00000 0.00001 -0.00007 -0.00006 0.01128 D36 3.13605 0.00000 -0.00011 0.00003 -0.00008 3.13596 D37 -3.12867 -0.00000 -0.00006 -0.00006 -0.00012 -3.12880 D38 -0.00397 -0.00000 -0.00018 0.00004 -0.00015 -0.00411 D39 2.19845 0.00001 0.00100 0.00019 0.00120 2.19965 D40 -2.03026 0.00001 0.00106 0.00005 0.00111 -2.02916 D41 0.08863 -0.00000 0.00138 -0.00017 0.00121 0.08984 D42 -0.91518 -0.00000 0.00133 0.00005 0.00138 -0.91381 D43 1.13929 -0.00000 0.00138 -0.00010 0.00129 1.14058 D44 -3.02501 -0.00001 0.00171 -0.00031 0.00139 -3.02361 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.010347 0.001800 NO RMS Displacement 0.003277 0.001200 NO Predicted change in Energy=-1.822942D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017421 -0.742580 0.096475 2 6 0 -0.038654 -0.195737 1.504037 3 6 0 1.292842 -0.063663 2.164553 4 6 0 1.586781 -0.788234 3.324512 5 6 0 2.835888 -0.672193 3.916834 6 6 0 3.819212 0.149668 3.388279 7 6 0 3.530249 0.866154 2.230719 8 6 0 2.286801 0.757480 1.621425 9 1 0 2.079618 1.327560 0.723819 10 1 0 4.286336 1.515275 1.805178 11 1 0 4.787208 0.228781 3.863788 12 35 0 3.210765 -1.680965 5.508602 13 1 0 0.841190 -1.444892 3.751763 14 6 0 -1.186953 0.136855 2.102996 15 6 0 -1.380299 0.733101 3.464986 16 1 0 -1.976643 1.648378 3.396046 17 1 0 -1.934322 0.051297 4.119106 18 1 0 -0.438597 0.978638 3.954318 19 1 0 -2.101225 -0.016383 1.533441 20 1 0 -1.025084 -0.807866 -0.316403 21 1 0 0.581220 -0.112728 -0.568451 22 1 0 0.433030 -1.739765 0.070517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510205 0.000000 3 C 2.540603 1.492181 0.000000 4 C 3.604964 2.511417 1.398895 0.000000 5 C 4.768802 3.783066 2.412838 1.387293 0.000000 6 C 5.133403 4.307296 2.815237 2.422287 1.386272 7 C 4.441732 3.793777 2.423825 2.776770 2.385714 8 C 3.144056 2.515977 1.399006 2.404114 2.759414 9 H 3.012741 2.723279 2.151798 3.388669 3.842695 10 H 5.151688 4.660878 3.403411 3.860327 3.368665 11 H 6.182285 5.388653 3.896604 3.401158 2.149934 12 Br 6.371253 5.366672 4.180521 2.864358 1.921426 13 H 3.819893 2.717864 2.151980 1.081503 2.145492 14 C 2.483412 1.337146 2.488650 3.168830 4.486404 15 C 3.921982 2.551093 3.077603 3.337327 4.467130 16 H 4.521327 3.276623 3.890654 4.317428 5.368122 17 H 4.526181 3.239316 3.774663 3.705990 4.829002 18 H 4.245343 2.746450 2.699543 2.760552 3.667275 19 H 2.633339 2.070563 3.452568 4.171939 5.521389 20 H 1.090924 2.159108 3.475883 4.480902 5.731126 21 H 1.094171 2.164796 2.824558 4.077085 5.051169 22 H 1.094512 2.159048 2.816661 3.581206 4.659141 6 7 8 9 10 6 C 0.000000 7 C 1.391689 0.000000 8 C 2.416505 1.388961 0.000000 9 H 3.393076 2.141955 1.083334 0.000000 10 H 2.142265 1.083563 2.146197 2.464585 0.000000 11 H 1.081381 2.157106 3.399964 4.289262 2.478672 12 Br 2.866564 4.163461 4.680798 5.764102 5.008807 13 H 3.397551 3.858180 3.388004 4.288198 4.941742 14 C 5.168539 4.774953 3.561467 3.740373 5.652046 15 C 5.232704 5.065037 4.104502 4.454033 5.956300 16 H 5.986495 5.682933 4.703183 4.867954 6.463241 17 H 5.800598 5.838796 4.955299 5.410041 6.796623 18 H 4.374532 4.328416 3.594315 4.110873 5.218408 19 H 6.206414 5.742697 4.456610 4.465548 6.574249 20 H 6.173228 5.480988 4.144160 3.909128 6.173271 21 H 5.119488 4.182145 2.908921 2.447364 4.691737 22 H 5.103306 4.588034 3.475343 3.542109 5.334070 11 12 13 14 15 11 H 0.000000 12 Br 2.972829 0.000000 13 H 4.287749 2.959240 0.000000 14 C 6.228919 5.851713 3.055114 0.000000 15 C 6.200929 5.575119 3.124245 1.499304 0.000000 16 H 6.927028 6.515875 4.199410 2.140162 1.094583 17 H 6.728719 5.603870 3.174428 2.151879 1.095295 18 H 5.280106 4.775681 2.748160 2.167033 1.089283 19 H 7.276066 6.840320 3.952139 1.088011 2.193702 20 H 7.234043 7.255026 4.520924 2.602343 4.098739 21 H 6.119780 6.804737 4.528410 3.213309 4.564165 22 H 6.101061 6.106721 3.715523 3.205778 4.574456 16 17 18 19 20 16 H 0.000000 17 H 1.753646 0.000000 18 H 1.767995 1.767572 0.000000 19 H 2.501249 2.591930 3.100814 0.000000 20 H 4.552019 4.608537 4.666329 2.281764 0.000000 21 H 5.036010 5.322411 4.763040 3.409215 1.768321 22 H 5.324019 5.020292 4.820099 3.395974 1.773200 21 22 21 H 0.000000 22 H 1.754278 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 3.438356 0.551362 1.451963 2 6 0 2.635505 -0.161470 0.389880 3 6 0 1.327180 0.465677 0.041198 4 6 0 0.128666 -0.224294 0.251932 5 6 0 -1.082073 0.378361 -0.057094 6 6 0 -1.145296 1.662916 -0.574464 7 6 0 0.045978 2.352837 -0.778606 8 6 0 1.266690 1.766760 -0.469433 9 1 0 2.183204 2.318416 -0.640578 10 1 0 0.015355 3.357014 -1.184563 11 1 0 -2.097946 2.116885 -0.810589 12 35 0 -2.711756 -0.593746 0.244604 13 1 0 0.148986 -1.223848 0.664400 14 6 0 3.083387 -1.283173 -0.183828 15 6 0 2.440812 -2.082288 -1.277640 16 1 0 3.142965 -2.223639 -2.105356 17 1 0 2.169698 -3.084004 -0.927308 18 1 0 1.542762 -1.608935 -1.672581 19 1 0 4.044201 -1.661321 0.159113 20 1 0 4.378229 0.033908 1.649438 21 1 0 3.672562 1.578020 1.154754 22 1 0 2.876219 0.618470 2.388689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3390079 0.4130012 0.3541678 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 802.0952506940 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.09D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409587/Gau-205958.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000390 -0.000220 0.000225 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2961.93190861 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011624 -0.000034862 -0.000007911 2 6 -0.000011264 -0.000000709 -0.000002328 3 6 0.000002919 -0.000000543 0.000021865 4 6 0.000014109 -0.000004798 -0.000008557 5 6 -0.000002504 -0.000002088 0.000002984 6 6 0.000005722 -0.000001142 -0.000007007 7 6 0.000000197 -0.000000037 0.000003821 8 6 0.000010478 0.000008648 -0.000001342 9 1 -0.000006928 0.000000360 -0.000006169 10 1 0.000002887 0.000005407 -0.000000398 11 1 -0.000000812 0.000001331 0.000003835 12 35 0.000000121 0.000000172 0.000000379 13 1 -0.000028959 -0.000003169 0.000005891 14 6 0.000004836 -0.000000745 -0.000014110 15 6 -0.000002240 -0.000026787 -0.000035246 16 1 -0.000042722 0.000056692 0.000006633 17 1 -0.000017769 -0.000025554 0.000016314 18 1 0.000067055 0.000009867 0.000036172 19 1 -0.000005741 -0.000013209 -0.000004024 20 1 -0.000010223 -0.000000440 -0.000002284 21 1 0.000013505 0.000021823 -0.000010052 22 1 -0.000004292 0.000009785 0.000001533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067055 RMS 0.000017089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077054 RMS 0.000013818 Search for a local minimum. Step number 15 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -2.83D-07 DEPred=-1.82D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 9.27D-03 DXMaxT set to 1.34D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00147 0.00290 0.00493 0.01471 0.01710 Eigenvalues --- 0.02027 0.02071 0.02121 0.02219 0.02225 Eigenvalues --- 0.02235 0.02248 0.02287 0.02340 0.03223 Eigenvalues --- 0.06874 0.07014 0.07099 0.07223 0.14844 Eigenvalues --- 0.15589 0.15800 0.15995 0.16002 0.16002 Eigenvalues --- 0.16006 0.16023 0.16094 0.16298 0.16386 Eigenvalues --- 0.17151 0.21982 0.22379 0.22820 0.23512 Eigenvalues --- 0.24154 0.24639 0.25009 0.27184 0.31770 Eigenvalues --- 0.31953 0.33736 0.34039 0.34214 0.34381 Eigenvalues --- 0.34779 0.35197 0.35495 0.35627 0.35823 Eigenvalues --- 0.36047 0.36665 0.41525 0.42244 0.43997 Eigenvalues --- 0.45982 0.47618 0.47787 0.48676 0.57520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.80343768D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.33599 -0.40123 0.04679 0.01844 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00085057 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85387 0.00002 0.00000 0.00004 0.00004 2.85391 R2 2.06155 0.00001 0.00001 0.00002 0.00002 2.06157 R3 2.06768 0.00002 0.00002 0.00003 0.00005 2.06774 R4 2.06833 -0.00001 -0.00001 -0.00002 -0.00003 2.06830 R5 2.81981 0.00000 -0.00003 0.00003 -0.00000 2.81981 R6 2.52684 0.00000 0.00002 0.00000 0.00002 2.52686 R7 2.64353 -0.00001 0.00002 -0.00001 0.00001 2.64354 R8 2.64374 0.00001 -0.00001 0.00002 0.00001 2.64375 R9 2.62160 0.00000 -0.00001 0.00000 -0.00001 2.62159 R10 2.04375 0.00002 0.00002 0.00003 0.00005 2.04379 R11 2.61967 0.00001 0.00002 0.00001 0.00003 2.61970 R12 3.63097 -0.00000 -0.00000 -0.00000 -0.00000 3.63097 R13 2.62991 0.00000 -0.00001 0.00000 -0.00000 2.62991 R14 2.04351 0.00000 0.00000 0.00000 0.00000 2.04352 R15 2.62476 0.00000 0.00001 -0.00000 0.00001 2.62477 R16 2.04764 0.00001 0.00000 0.00001 0.00001 2.04765 R17 2.04720 0.00001 0.00000 0.00001 0.00001 2.04722 R18 2.83327 0.00003 0.00002 0.00005 0.00007 2.83334 R19 2.05604 0.00001 0.00001 0.00001 0.00002 2.05606 R20 2.06846 0.00007 0.00005 0.00010 0.00015 2.06862 R21 2.06981 0.00003 0.00002 0.00007 0.00009 2.06990 R22 2.05845 0.00008 0.00004 0.00012 0.00016 2.05860 A1 1.94059 -0.00000 0.00001 -0.00002 -0.00001 1.94059 A2 1.94513 -0.00001 0.00001 -0.00007 -0.00005 1.94507 A3 1.93670 0.00000 -0.00001 0.00002 0.00001 1.93671 A4 1.88580 0.00000 -0.00002 0.00002 -0.00000 1.88579 A5 1.89299 0.00000 -0.00000 0.00002 0.00001 1.89300 A6 1.85967 0.00001 0.00000 0.00004 0.00005 1.85972 A7 2.01758 0.00000 0.00004 -0.00003 0.00001 2.01759 A8 2.11722 0.00003 -0.00000 0.00004 0.00004 2.11726 A9 2.14837 -0.00003 -0.00004 -0.00001 -0.00005 2.14832 A10 2.10446 -0.00001 -0.00005 -0.00000 -0.00005 2.10441 A11 2.11072 0.00000 0.00006 -0.00003 0.00003 2.11075 A12 2.06763 0.00001 -0.00001 0.00002 0.00002 2.06765 A13 2.09428 -0.00001 0.00001 -0.00002 -0.00001 2.09427 A14 2.09117 -0.00001 -0.00003 -0.00004 -0.00007 2.09111 A15 2.09769 0.00002 0.00003 0.00006 0.00008 2.09777 A16 2.12407 -0.00000 -0.00000 0.00000 -0.00000 2.12407 A17 2.07769 0.00000 0.00001 0.00001 0.00001 2.07770 A18 2.08143 -0.00000 -0.00000 -0.00001 -0.00001 2.08141 A19 2.06585 0.00000 0.00000 0.00001 0.00001 2.06586 A20 2.10676 -0.00000 -0.00000 -0.00002 -0.00002 2.10674 A21 2.11057 -0.00000 0.00000 0.00000 0.00001 2.11058 A22 2.10653 -0.00000 0.00000 -0.00001 -0.00001 2.10652 A23 2.08310 0.00000 0.00000 0.00001 0.00001 2.08311 A24 2.09356 0.00000 -0.00000 0.00000 0.00000 2.09356 A25 2.10792 -0.00000 0.00000 -0.00001 -0.00001 2.10791 A26 2.08824 -0.00001 0.00001 -0.00003 -0.00002 2.08822 A27 2.08691 0.00001 -0.00001 0.00004 0.00003 2.08694 A28 2.23518 -0.00002 0.00003 -0.00003 -0.00001 2.23518 A29 2.03993 0.00001 -0.00001 0.00001 -0.00001 2.03993 A30 2.00775 0.00001 -0.00002 0.00003 0.00002 2.00777 A31 1.92365 0.00002 0.00001 0.00009 0.00009 1.92375 A32 1.93927 -0.00001 -0.00006 -0.00003 -0.00009 1.93918 A33 1.96735 -0.00000 0.00003 -0.00001 0.00001 1.96736 A34 1.85725 -0.00000 0.00000 -0.00004 -0.00004 1.85721 A35 1.88684 -0.00000 0.00001 0.00003 0.00004 1.88688 A36 1.88528 0.00000 0.00001 -0.00004 -0.00002 1.88526 D1 -3.14069 -0.00000 0.00009 -0.00023 -0.00014 -3.14083 D2 0.00568 0.00000 0.00011 -0.00016 -0.00004 0.00564 D3 -1.03554 -0.00000 0.00008 -0.00027 -0.00019 -1.03573 D4 2.11083 -0.00000 0.00011 -0.00020 -0.00009 2.11073 D5 1.03396 -0.00000 0.00009 -0.00024 -0.00016 1.03380 D6 -2.10286 -0.00000 0.00011 -0.00017 -0.00006 -2.10292 D7 -2.05661 -0.00000 -0.00102 0.00012 -0.00090 -2.05751 D8 1.05519 -0.00000 -0.00094 -0.00006 -0.00100 1.05419 D9 1.08011 -0.00001 -0.00105 0.00005 -0.00100 1.07911 D10 -2.09127 -0.00001 -0.00096 -0.00013 -0.00109 -2.09237 D11 -3.10067 -0.00000 0.00013 -0.00017 -0.00004 -3.10071 D12 0.01234 0.00000 0.00013 0.00007 0.00020 0.01254 D13 0.04606 -0.00000 0.00016 -0.00010 0.00006 0.04612 D14 -3.12411 0.00001 0.00016 0.00014 0.00030 -3.12381 D15 3.12398 -0.00000 0.00005 -0.00008 -0.00003 3.12395 D16 -0.00779 -0.00001 0.00009 -0.00026 -0.00017 -0.00796 D17 0.01145 -0.00000 -0.00004 0.00010 0.00006 0.01151 D18 -3.12031 -0.00001 0.00000 -0.00008 -0.00008 -3.12039 D19 -3.12873 0.00000 -0.00002 0.00007 0.00005 -3.12868 D20 0.02979 -0.00000 -0.00003 0.00008 0.00005 0.02984 D21 -0.01631 0.00000 0.00006 -0.00011 -0.00005 -0.01636 D22 -3.14098 -0.00000 0.00005 -0.00009 -0.00004 -3.14102 D23 -0.00155 -0.00000 -0.00002 -0.00004 -0.00006 -0.00161 D24 -3.14075 -0.00000 -0.00005 -0.00005 -0.00010 -3.14085 D25 3.13018 0.00000 -0.00006 0.00014 0.00008 3.13026 D26 -0.00902 0.00000 -0.00009 0.00012 0.00003 -0.00898 D27 -0.00375 0.00000 0.00006 -0.00002 0.00004 -0.00371 D28 3.14053 -0.00000 0.00000 -0.00002 -0.00002 3.14051 D29 3.13544 0.00000 0.00009 -0.00000 0.00008 3.13552 D30 -0.00346 0.00000 0.00003 -0.00001 0.00002 -0.00344 D31 -0.00109 -0.00000 -0.00003 0.00001 -0.00002 -0.00111 D32 3.13900 -0.00000 -0.00002 -0.00001 -0.00002 3.13898 D33 3.13781 0.00000 0.00002 0.00002 0.00004 3.13785 D34 -0.00529 0.00000 0.00004 0.00000 0.00004 -0.00525 D35 0.01128 0.00000 -0.00003 0.00005 0.00003 0.01131 D36 3.13596 0.00000 -0.00002 0.00004 0.00002 3.13598 D37 -3.12880 0.00000 -0.00004 0.00007 0.00003 -3.12877 D38 -0.00411 0.00000 -0.00003 0.00006 0.00002 -0.00409 D39 2.19965 0.00001 0.00040 0.00025 0.00065 2.20030 D40 -2.02916 0.00001 0.00037 0.00024 0.00061 -2.02855 D41 0.08984 -0.00000 0.00036 0.00016 0.00053 0.09037 D42 -0.91381 0.00000 0.00040 0.00002 0.00041 -0.91339 D43 1.14058 -0.00000 0.00037 0.00001 0.00037 1.14095 D44 -3.02361 -0.00001 0.00036 -0.00007 0.00029 -3.02332 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002526 0.001800 NO RMS Displacement 0.000851 0.001200 YES Predicted change in Energy=-3.392860D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017364 -0.741952 0.096164 2 6 0 -0.038629 -0.195523 1.503910 3 6 0 1.292859 -0.063492 2.164449 4 6 0 1.586444 -0.787592 3.324800 5 6 0 2.835538 -0.671671 3.917164 6 6 0 3.819210 0.149554 3.388234 7 6 0 3.530606 0.865544 2.230279 8 6 0 2.287161 0.756994 1.620944 9 1 0 2.080226 1.326656 0.723007 10 1 0 4.286961 1.514177 1.804455 11 1 0 4.787181 0.228588 3.863809 12 35 0 3.209915 -1.679628 5.509565 13 1 0 0.840481 -1.443684 3.752334 14 6 0 -1.186944 0.136681 2.103077 15 6 0 -1.380274 0.732452 3.465319 16 1 0 -1.977370 1.647377 3.396911 17 1 0 -1.933624 0.049988 4.119400 18 1 0 -0.438522 0.978486 3.954488 19 1 0 -2.101260 -0.016736 1.533621 20 1 0 -1.025054 -0.807356 -0.316659 21 1 0 0.581067 -0.111681 -0.568600 22 1 0 0.433333 -1.739001 0.069866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510227 0.000000 3 C 2.540629 1.492181 0.000000 4 C 3.605325 2.511384 1.398901 0.000000 5 C 4.769070 3.783035 2.412830 1.387288 0.000000 6 C 5.133400 4.307282 2.815224 2.422294 1.386286 7 C 4.441461 3.793800 2.423831 2.776797 2.385736 8 C 3.143665 2.516006 1.399012 2.404137 2.759426 9 H 3.011969 2.723305 2.151794 3.388686 3.842714 10 H 5.151270 4.660915 3.403422 3.860360 3.368694 11 H 6.182293 5.388640 3.896591 3.401157 2.149936 12 Br 6.371772 5.366646 4.180526 2.864365 1.921426 13 H 3.820459 2.717748 2.151965 1.081528 2.145559 14 C 2.483468 1.337156 2.488625 3.168370 4.486057 15 C 3.922065 2.551132 3.077569 3.336420 4.466408 16 H 4.521664 3.276957 3.891071 4.316833 5.367749 17 H 4.526107 3.239146 3.774241 3.704566 4.827690 18 H 4.245462 2.746552 2.699563 2.759715 3.666590 19 H 2.633409 2.070578 3.452560 4.171535 5.521068 20 H 1.090936 2.159131 3.475910 4.481131 5.731304 21 H 1.094199 2.164798 2.824629 4.077524 5.051565 22 H 1.094498 2.159063 2.816628 3.581820 4.659558 6 7 8 9 10 6 C 0.000000 7 C 1.391688 0.000000 8 C 2.416500 1.388966 0.000000 9 H 3.393091 2.141983 1.083341 0.000000 10 H 2.142275 1.083569 2.146206 2.464624 0.000000 11 H 1.081382 2.157108 3.399964 4.289288 2.478689 12 Br 2.866565 4.163468 4.680810 5.764120 5.008818 13 H 3.397617 3.858233 3.388022 4.288190 4.941801 14 C 5.168497 4.775217 3.561832 3.740994 5.652460 15 C 5.232624 5.065549 4.105168 4.455156 5.957107 16 H 5.986977 5.684197 4.704580 4.869981 6.464944 17 H 5.799966 5.838811 4.955519 5.410763 6.796947 18 H 4.374478 4.328930 3.594974 4.111908 5.219176 19 H 6.206384 5.742966 4.456964 4.466164 6.574679 20 H 6.173233 5.480833 4.143944 3.908668 6.173018 21 H 5.119604 4.181922 2.908515 2.446333 4.691317 22 H 5.103171 4.587389 3.474552 3.540778 5.333142 11 12 13 14 15 11 H 0.000000 12 Br 2.972805 0.000000 13 H 4.287816 2.959349 0.000000 14 C 6.228868 5.851112 3.054186 0.000000 15 C 6.200821 5.573770 3.122451 1.499341 0.000000 16 H 6.927489 6.514614 4.197769 2.140323 1.094664 17 H 6.728034 5.601796 3.171978 2.151884 1.095342 18 H 5.280014 4.774404 2.746565 2.167140 1.089365 19 H 7.276028 6.839731 3.951292 1.088022 2.193755 20 H 7.234057 7.255392 4.521266 2.602410 4.098847 21 H 6.119921 6.805395 4.529018 3.213316 4.564200 22 H 6.100934 6.107639 3.716659 3.205842 4.574533 16 17 18 19 20 16 H 0.000000 17 H 1.753726 0.000000 18 H 1.768152 1.767663 0.000000 19 H 2.501293 2.592066 3.100929 0.000000 20 H 4.552276 4.608596 4.666471 2.281849 0.000000 21 H 5.036384 5.322326 4.763020 3.409285 1.768350 22 H 5.324309 5.020128 4.820286 3.396018 1.773206 21 22 21 H 0.000000 22 H 1.754319 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 3.439214 0.551838 1.450661 2 6 0 2.635627 -0.161505 0.389447 3 6 0 1.327306 0.465763 0.040969 4 6 0 0.128803 -0.224214 0.251791 5 6 0 -1.081955 0.378518 -0.056991 6 6 0 -1.145209 1.663179 -0.574131 7 6 0 0.046048 2.353109 -0.778334 8 6 0 1.266790 1.766945 -0.469421 9 1 0 2.183318 2.318587 -0.640577 10 1 0 0.015397 3.357355 -1.184131 11 1 0 -2.097885 2.117185 -0.810083 12 35 0 -2.711633 -0.593616 0.244640 13 1 0 0.149244 -1.223889 0.664024 14 6 0 3.082822 -1.283796 -0.183672 15 6 0 2.439386 -2.083494 -1.276602 16 1 0 3.141268 -2.226330 -2.104400 17 1 0 2.167551 -3.084666 -0.925125 18 1 0 1.541529 -1.609824 -1.671831 19 1 0 4.043575 -1.662164 0.159231 20 1 0 4.378983 0.034165 1.648125 21 1 0 3.673700 1.578183 1.152494 22 1 0 2.877511 0.619891 2.387563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3389405 0.4130760 0.3541589 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 802.1032107051 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.09D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409587/Gau-205958.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000106 -0.000052 0.000056 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2961.93190867 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005690 -0.000009237 -0.000006795 2 6 -0.000003570 -0.000000655 0.000004050 3 6 0.000001957 -0.000007743 0.000006799 4 6 0.000002303 -0.000000650 -0.000002025 5 6 0.000000767 0.000000849 0.000000968 6 6 0.000000526 -0.000002957 -0.000000529 7 6 -0.000002680 0.000000371 -0.000000721 8 6 0.000006647 0.000007670 0.000000247 9 1 -0.000001461 -0.000000248 -0.000000308 10 1 0.000000705 0.000002331 0.000001556 11 1 -0.000000616 0.000000652 0.000002192 12 35 -0.000000082 -0.000001531 -0.000000636 13 1 -0.000006672 0.000000817 0.000001195 14 6 -0.000001024 -0.000000734 -0.000006823 15 6 -0.000004438 -0.000007932 -0.000013403 16 1 -0.000009858 0.000012565 0.000002802 17 1 -0.000003564 -0.000004621 0.000004824 18 1 0.000016967 0.000001586 0.000009821 19 1 -0.000000233 -0.000002756 -0.000001265 20 1 -0.000002616 0.000000920 0.000000182 21 1 0.000001644 0.000006493 -0.000002950 22 1 -0.000000391 0.000004812 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016967 RMS 0.000004944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020045 RMS 0.000003416 Search for a local minimum. Step number 16 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -5.90D-08 DEPred=-3.39D-08 R= 1.74D+00 Trust test= 1.74D+00 RLast= 2.43D-03 DXMaxT set to 1.34D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00147 0.00279 0.00521 0.01487 0.01730 Eigenvalues --- 0.02045 0.02094 0.02128 0.02201 0.02226 Eigenvalues --- 0.02239 0.02263 0.02304 0.02319 0.03214 Eigenvalues --- 0.06778 0.07009 0.07104 0.07231 0.14937 Eigenvalues --- 0.15321 0.15849 0.15986 0.15997 0.16003 Eigenvalues --- 0.16019 0.16030 0.16096 0.16104 0.16459 Eigenvalues --- 0.17150 0.21929 0.22376 0.22674 0.23476 Eigenvalues --- 0.24181 0.24695 0.25013 0.27129 0.31536 Eigenvalues --- 0.32094 0.33840 0.33918 0.34258 0.34381 Eigenvalues --- 0.34773 0.35195 0.35363 0.35498 0.35821 Eigenvalues --- 0.36051 0.36499 0.38606 0.41611 0.42457 Eigenvalues --- 0.45644 0.46637 0.47694 0.48105 0.57534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.83138379D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.06810 -0.06810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011378 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85391 0.00001 0.00000 0.00002 0.00002 2.85393 R2 2.06157 0.00000 0.00000 0.00001 0.00001 2.06158 R3 2.06774 0.00001 0.00000 0.00001 0.00002 2.06775 R4 2.06830 -0.00000 -0.00000 -0.00001 -0.00001 2.06829 R5 2.81981 0.00000 -0.00000 0.00001 0.00001 2.81983 R6 2.52686 0.00000 0.00000 0.00000 0.00000 2.52686 R7 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R8 2.64375 0.00001 0.00000 0.00001 0.00001 2.64376 R9 2.62159 0.00000 -0.00000 0.00000 0.00000 2.62160 R10 2.04379 0.00000 0.00000 0.00001 0.00001 2.04380 R11 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R12 3.63097 -0.00000 -0.00000 0.00000 0.00000 3.63097 R13 2.62991 0.00000 -0.00000 0.00000 0.00000 2.62991 R14 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R15 2.62477 -0.00000 0.00000 -0.00000 -0.00000 2.62476 R16 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R17 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 R18 2.83334 0.00001 0.00000 0.00001 0.00001 2.83336 R19 2.05606 0.00000 0.00000 0.00000 0.00000 2.05607 R20 2.06862 0.00002 0.00001 0.00004 0.00005 2.06866 R21 2.06990 0.00001 0.00001 0.00002 0.00002 2.06992 R22 2.05860 0.00002 0.00001 0.00004 0.00005 2.05865 A1 1.94059 -0.00000 -0.00000 -0.00002 -0.00002 1.94056 A2 1.94507 -0.00000 -0.00000 -0.00001 -0.00002 1.94506 A3 1.93671 -0.00000 0.00000 -0.00000 -0.00000 1.93671 A4 1.88579 0.00000 -0.00000 -0.00000 -0.00000 1.88579 A5 1.89300 0.00000 0.00000 0.00001 0.00001 1.89301 A6 1.85972 0.00000 0.00000 0.00003 0.00003 1.85975 A7 2.01759 0.00000 0.00000 -0.00001 -0.00001 2.01759 A8 2.11726 0.00000 0.00000 0.00000 0.00000 2.11726 A9 2.14832 -0.00000 -0.00000 0.00001 0.00000 2.14833 A10 2.10441 -0.00000 -0.00000 0.00000 -0.00000 2.10441 A11 2.11075 -0.00000 0.00000 -0.00001 -0.00001 2.11075 A12 2.06765 0.00000 0.00000 0.00001 0.00001 2.06765 A13 2.09427 -0.00000 -0.00000 -0.00001 -0.00001 2.09426 A14 2.09111 -0.00000 -0.00000 -0.00001 -0.00002 2.09109 A15 2.09777 0.00000 0.00001 0.00002 0.00003 2.09780 A16 2.12407 0.00000 -0.00000 0.00000 0.00000 2.12407 A17 2.07770 0.00000 0.00000 0.00000 0.00000 2.07771 A18 2.08141 -0.00000 -0.00000 -0.00000 -0.00000 2.08141 A19 2.06586 0.00000 0.00000 0.00000 0.00001 2.06587 A20 2.10674 -0.00000 -0.00000 -0.00001 -0.00001 2.10673 A21 2.11058 -0.00000 0.00000 0.00000 0.00000 2.11058 A22 2.10652 -0.00000 -0.00000 -0.00000 -0.00000 2.10651 A23 2.08311 0.00000 0.00000 0.00000 0.00000 2.08311 A24 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A25 2.10791 -0.00000 -0.00000 -0.00000 -0.00000 2.10791 A26 2.08822 -0.00000 -0.00000 -0.00001 -0.00001 2.08820 A27 2.08694 0.00000 0.00000 0.00002 0.00002 2.08695 A28 2.23518 -0.00001 -0.00000 -0.00002 -0.00002 2.23516 A29 2.03993 0.00000 -0.00000 0.00001 0.00001 2.03993 A30 2.00777 0.00000 0.00000 0.00001 0.00001 2.00778 A31 1.92375 0.00001 0.00001 0.00004 0.00004 1.92379 A32 1.93918 0.00000 -0.00001 -0.00001 -0.00001 1.93917 A33 1.96736 -0.00000 0.00000 -0.00001 -0.00001 1.96736 A34 1.85721 -0.00000 -0.00000 -0.00001 -0.00002 1.85720 A35 1.88688 -0.00000 0.00000 0.00000 0.00000 1.88688 A36 1.88526 -0.00000 -0.00000 -0.00001 -0.00002 1.88524 D1 -3.14083 -0.00000 -0.00001 -0.00023 -0.00024 -3.14106 D2 0.00564 -0.00000 -0.00000 -0.00028 -0.00029 0.00535 D3 -1.03573 -0.00000 -0.00001 -0.00025 -0.00026 -1.03599 D4 2.11073 -0.00000 -0.00001 -0.00031 -0.00031 2.11042 D5 1.03380 -0.00000 -0.00001 -0.00023 -0.00024 1.03356 D6 -2.10292 -0.00000 -0.00000 -0.00028 -0.00029 -2.10321 D7 -2.05751 -0.00000 -0.00006 -0.00006 -0.00012 -2.05764 D8 1.05419 -0.00000 -0.00007 -0.00002 -0.00009 1.05410 D9 1.07911 -0.00000 -0.00007 -0.00001 -0.00007 1.07904 D10 -2.09237 0.00000 -0.00007 0.00003 -0.00004 -2.09241 D11 -3.10071 0.00000 -0.00000 0.00007 0.00007 -3.10065 D12 0.01254 0.00000 0.00001 0.00009 0.00010 0.01264 D13 0.04612 0.00000 0.00000 0.00001 0.00001 0.04614 D14 -3.12381 0.00000 0.00002 0.00003 0.00005 -3.12376 D15 3.12395 -0.00000 -0.00000 -0.00002 -0.00002 3.12392 D16 -0.00796 -0.00000 -0.00001 -0.00006 -0.00007 -0.00803 D17 0.01151 -0.00000 0.00000 -0.00006 -0.00005 0.01146 D18 -3.12039 -0.00000 -0.00001 -0.00009 -0.00010 -3.12049 D19 -3.12868 -0.00000 0.00000 0.00000 0.00001 -3.12867 D20 0.02984 -0.00000 0.00000 -0.00002 -0.00002 0.02983 D21 -0.01636 0.00000 -0.00000 0.00004 0.00004 -0.01632 D22 -3.14102 0.00000 -0.00000 0.00002 0.00002 -3.14101 D23 -0.00161 0.00000 -0.00000 0.00002 0.00002 -0.00159 D24 -3.14085 0.00000 -0.00001 0.00003 0.00003 -3.14082 D25 3.13026 0.00000 0.00001 0.00006 0.00007 3.13033 D26 -0.00898 0.00000 0.00000 0.00007 0.00008 -0.00891 D27 -0.00371 0.00000 0.00000 0.00002 0.00002 -0.00369 D28 3.14051 -0.00000 -0.00000 -0.00003 -0.00003 3.14048 D29 3.13552 0.00000 0.00001 0.00001 0.00002 3.13554 D30 -0.00344 -0.00000 0.00000 -0.00004 -0.00004 -0.00347 D31 -0.00111 -0.00000 -0.00000 -0.00004 -0.00004 -0.00115 D32 3.13898 -0.00000 -0.00000 -0.00004 -0.00004 3.13893 D33 3.13785 0.00000 0.00000 0.00001 0.00002 3.13786 D34 -0.00525 0.00000 0.00000 0.00001 0.00001 -0.00524 D35 0.01131 0.00000 0.00000 0.00000 0.00001 0.01131 D36 3.13598 0.00000 0.00000 0.00003 0.00003 3.13601 D37 -3.12877 0.00000 0.00000 0.00001 0.00001 -3.12876 D38 -0.00409 0.00000 0.00000 0.00003 0.00003 -0.00406 D39 2.20030 0.00000 0.00004 -0.00009 -0.00005 2.20025 D40 -2.02855 0.00000 0.00004 -0.00009 -0.00005 -2.02859 D41 0.09037 -0.00000 0.00004 -0.00011 -0.00008 0.09029 D42 -0.91339 -0.00000 0.00003 -0.00011 -0.00008 -0.91347 D43 1.14095 0.00000 0.00003 -0.00010 -0.00008 1.14087 D44 -3.02332 -0.00000 0.00002 -0.00013 -0.00011 -3.02343 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000494 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-3.608336D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5102 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0942 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4922 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3372 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3989 -DE/DX = 0.0 ! ! R8 R(3,8) 1.399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3873 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0815 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3863 -DE/DX = 0.0 ! ! R12 R(5,12) 1.9214 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3917 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0814 -DE/DX = 0.0 ! ! R15 R(7,8) 1.389 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0836 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4993 -DE/DX = 0.0 ! ! R19 R(14,19) 1.088 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0947 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0953 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0894 -DE/DX = 0.0 ! ! A1 A(2,1,20) 111.1874 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.4444 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.9652 -DE/DX = 0.0 ! ! A4 A(20,1,21) 108.048 -DE/DX = 0.0 ! ! A5 A(20,1,22) 108.4608 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.554 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.5995 -DE/DX = 0.0 ! ! A8 A(1,2,14) 121.3099 -DE/DX = 0.0 ! ! A9 A(3,2,14) 123.0899 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5738 -DE/DX = 0.0 ! ! A11 A(2,3,8) 120.9373 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.4674 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.9928 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.8115 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.1933 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.7 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.0437 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.2562 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.3651 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.7074 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.9273 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.6945 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.3535 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9519 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.7744 -DE/DX = 0.0 ! ! A26 A(3,8,9) 119.6459 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.5726 -DE/DX = 0.0 ! ! A28 A(2,14,15) 128.0661 -DE/DX = 0.0 ! ! A29 A(2,14,19) 116.8793 -DE/DX = 0.0 ! ! A30 A(15,14,19) 115.0368 -DE/DX = 0.0 ! ! A31 A(14,15,16) 110.2225 -DE/DX = 0.0 ! ! A32 A(14,15,17) 111.1069 -DE/DX = 0.0 ! ! A33 A(14,15,18) 112.7215 -DE/DX = 0.0 ! ! A34 A(16,15,17) 106.4104 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.11 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.0173 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -179.9561 -DE/DX = 0.0 ! ! D2 D(20,1,2,14) 0.3229 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -59.3429 -DE/DX = 0.0 ! ! D4 D(21,1,2,14) 120.9361 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 59.2326 -DE/DX = 0.0 ! ! D6 D(22,1,2,14) -120.4884 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -117.8868 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 60.4008 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 61.8287 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) -119.8837 -DE/DX = 0.0 ! ! D11 D(1,2,14,15) -177.6578 -DE/DX = 0.0 ! ! D12 D(1,2,14,19) 0.7183 -DE/DX = 0.0 ! ! D13 D(3,2,14,15) 2.6425 -DE/DX = 0.0 ! ! D14 D(3,2,14,19) -178.9813 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 178.9889 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -0.4559 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 0.6596 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) -178.7852 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) -179.26 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) 1.7098 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) -0.9371 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) -179.9673 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0922 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9575 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 179.3505 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) -0.5148 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.2127 -DE/DX = 0.0 ! ! D28 D(4,5,6,11) 179.938 -DE/DX = 0.0 ! ! D29 D(12,5,6,7) 179.6523 -DE/DX = 0.0 ! ! D30 D(12,5,6,11) -0.1969 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -0.0635 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) 179.85 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) 179.7854 -DE/DX = 0.0 ! ! D34 D(11,6,7,10) -0.301 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) 0.6477 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) 179.6786 -DE/DX = 0.0 ! ! D37 D(10,7,8,3) -179.2653 -DE/DX = 0.0 ! ! D38 D(10,7,8,9) -0.2344 -DE/DX = 0.0 ! ! D39 D(2,14,15,16) 126.0678 -DE/DX = 0.0 ! ! D40 D(2,14,15,17) -116.2271 -DE/DX = 0.0 ! ! D41 D(2,14,15,18) 5.1778 -DE/DX = 0.0 ! ! D42 D(19,14,15,16) -52.3336 -DE/DX = 0.0 ! ! D43 D(19,14,15,17) 65.3715 -DE/DX = 0.0 ! ! D44 D(19,14,15,18) -173.2236 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017364 -0.741952 0.096164 2 6 0 -0.038629 -0.195523 1.503910 3 6 0 1.292859 -0.063492 2.164449 4 6 0 1.586444 -0.787592 3.324800 5 6 0 2.835538 -0.671671 3.917164 6 6 0 3.819210 0.149554 3.388234 7 6 0 3.530606 0.865544 2.230279 8 6 0 2.287161 0.756994 1.620944 9 1 0 2.080226 1.326656 0.723007 10 1 0 4.286961 1.514177 1.804455 11 1 0 4.787181 0.228588 3.863809 12 35 0 3.209915 -1.679628 5.509565 13 1 0 0.840481 -1.443684 3.752334 14 6 0 -1.186944 0.136681 2.103077 15 6 0 -1.380274 0.732452 3.465319 16 1 0 -1.977370 1.647377 3.396911 17 1 0 -1.933624 0.049988 4.119400 18 1 0 -0.438522 0.978486 3.954488 19 1 0 -2.101260 -0.016736 1.533621 20 1 0 -1.025054 -0.807356 -0.316659 21 1 0 0.581067 -0.111681 -0.568600 22 1 0 0.433333 -1.739001 0.069866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510227 0.000000 3 C 2.540629 1.492181 0.000000 4 C 3.605325 2.511384 1.398901 0.000000 5 C 4.769070 3.783035 2.412830 1.387288 0.000000 6 C 5.133400 4.307282 2.815224 2.422294 1.386286 7 C 4.441461 3.793800 2.423831 2.776797 2.385736 8 C 3.143665 2.516006 1.399012 2.404137 2.759426 9 H 3.011969 2.723305 2.151794 3.388686 3.842714 10 H 5.151270 4.660915 3.403422 3.860360 3.368694 11 H 6.182293 5.388640 3.896591 3.401157 2.149936 12 Br 6.371772 5.366646 4.180526 2.864365 1.921426 13 H 3.820459 2.717748 2.151965 1.081528 2.145559 14 C 2.483468 1.337156 2.488625 3.168370 4.486057 15 C 3.922065 2.551132 3.077569 3.336420 4.466408 16 H 4.521664 3.276957 3.891071 4.316833 5.367749 17 H 4.526107 3.239146 3.774241 3.704566 4.827690 18 H 4.245462 2.746552 2.699563 2.759715 3.666590 19 H 2.633409 2.070578 3.452560 4.171535 5.521068 20 H 1.090936 2.159131 3.475910 4.481131 5.731304 21 H 1.094199 2.164798 2.824629 4.077524 5.051565 22 H 1.094498 2.159063 2.816628 3.581820 4.659558 6 7 8 9 10 6 C 0.000000 7 C 1.391688 0.000000 8 C 2.416500 1.388966 0.000000 9 H 3.393091 2.141983 1.083341 0.000000 10 H 2.142275 1.083569 2.146206 2.464624 0.000000 11 H 1.081382 2.157108 3.399964 4.289288 2.478689 12 Br 2.866565 4.163468 4.680810 5.764120 5.008818 13 H 3.397617 3.858233 3.388022 4.288190 4.941801 14 C 5.168497 4.775217 3.561832 3.740994 5.652460 15 C 5.232624 5.065549 4.105168 4.455156 5.957107 16 H 5.986977 5.684197 4.704580 4.869981 6.464944 17 H 5.799966 5.838811 4.955519 5.410763 6.796947 18 H 4.374478 4.328930 3.594974 4.111908 5.219176 19 H 6.206384 5.742966 4.456964 4.466164 6.574679 20 H 6.173233 5.480833 4.143944 3.908668 6.173018 21 H 5.119604 4.181922 2.908515 2.446333 4.691317 22 H 5.103171 4.587389 3.474552 3.540778 5.333142 11 12 13 14 15 11 H 0.000000 12 Br 2.972805 0.000000 13 H 4.287816 2.959349 0.000000 14 C 6.228868 5.851112 3.054186 0.000000 15 C 6.200821 5.573770 3.122451 1.499341 0.000000 16 H 6.927489 6.514614 4.197769 2.140323 1.094664 17 H 6.728034 5.601796 3.171978 2.151884 1.095342 18 H 5.280014 4.774404 2.746565 2.167140 1.089365 19 H 7.276028 6.839731 3.951292 1.088022 2.193755 20 H 7.234057 7.255392 4.521266 2.602410 4.098847 21 H 6.119921 6.805395 4.529018 3.213316 4.564200 22 H 6.100934 6.107639 3.716659 3.205842 4.574533 16 17 18 19 20 16 H 0.000000 17 H 1.753726 0.000000 18 H 1.768152 1.767663 0.000000 19 H 2.501293 2.592066 3.100929 0.000000 20 H 4.552276 4.608596 4.666471 2.281849 0.000000 21 H 5.036384 5.322326 4.763020 3.409285 1.768350 22 H 5.324309 5.020128 4.820286 3.396018 1.773206 21 22 21 H 0.000000 22 H 1.754319 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 3.439214 0.551838 1.450661 2 6 0 2.635627 -0.161505 0.389447 3 6 0 1.327306 0.465763 0.040969 4 6 0 0.128803 -0.224214 0.251791 5 6 0 -1.081955 0.378518 -0.056991 6 6 0 -1.145209 1.663179 -0.574131 7 6 0 0.046048 2.353109 -0.778334 8 6 0 1.266790 1.766945 -0.469421 9 1 0 2.183318 2.318587 -0.640577 10 1 0 0.015397 3.357355 -1.184131 11 1 0 -2.097885 2.117185 -0.810083 12 35 0 -2.711633 -0.593616 0.244640 13 1 0 0.149244 -1.223889 0.664024 14 6 0 3.082822 -1.283796 -0.183672 15 6 0 2.439386 -2.083494 -1.276602 16 1 0 3.141268 -2.226330 -2.104400 17 1 0 2.167551 -3.084666 -0.925125 18 1 0 1.541529 -1.609824 -1.671831 19 1 0 4.043575 -1.662164 0.159231 20 1 0 4.378983 0.034165 1.648125 21 1 0 3.673700 1.578183 1.152494 22 1 0 2.877511 0.619891 2.387563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3389405 0.4130760 0.3541589 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.81796 -62.47218 -56.29201 -56.28813 -56.28804 Alpha occ. eigenvalues -- -10.23562 -10.19697 -10.18952 -10.18893 -10.18864 Alpha occ. eigenvalues -- -10.18510 -10.18459 -10.17398 -10.17059 -10.16688 Alpha occ. eigenvalues -- -8.69061 -6.52161 -6.50919 -6.50893 -2.63200 Alpha occ. eigenvalues -- -2.62835 -2.62822 -2.61829 -2.61827 -0.88707 Alpha occ. eigenvalues -- -0.83045 -0.80282 -0.76026 -0.74146 -0.72776 Alpha occ. eigenvalues -- -0.65770 -0.62823 -0.60962 -0.54668 -0.51293 Alpha occ. eigenvalues -- -0.48455 -0.46364 -0.45575 -0.44631 -0.42737 Alpha occ. eigenvalues -- -0.42030 -0.41091 -0.40122 -0.39129 -0.38084 Alpha occ. eigenvalues -- -0.37063 -0.36054 -0.34180 -0.31883 -0.29355 Alpha occ. eigenvalues -- -0.27559 -0.25524 -0.24157 Alpha virt. eigenvalues -- -0.03517 -0.02902 -0.01781 -0.00213 0.01050 Alpha virt. eigenvalues -- 0.01123 0.01624 0.02446 0.03017 0.03912 Alpha virt. eigenvalues -- 0.04194 0.04790 0.05295 0.06056 0.06306 Alpha virt. eigenvalues -- 0.07109 0.07232 0.07699 0.08671 0.09029 Alpha virt. eigenvalues -- 0.09686 0.10051 0.10466 0.10711 0.11905 Alpha virt. eigenvalues -- 0.12155 0.12958 0.13300 0.13530 0.14134 Alpha virt. eigenvalues -- 0.14543 0.15589 0.16179 0.16648 0.17196 Alpha virt. eigenvalues -- 0.17775 0.17947 0.18426 0.19008 0.19546 Alpha virt. eigenvalues -- 0.19622 0.20179 0.20524 0.20876 0.21207 Alpha virt. eigenvalues -- 0.21725 0.22336 0.22835 0.23297 0.23971 Alpha virt. eigenvalues -- 0.24332 0.25046 0.25197 0.25730 0.26385 Alpha virt. eigenvalues -- 0.26626 0.26684 0.28126 0.28300 0.28878 Alpha virt. eigenvalues -- 0.29926 0.30567 0.31634 0.32148 0.33845 Alpha virt. eigenvalues -- 0.35370 0.35962 0.36296 0.37105 0.40458 Alpha virt. eigenvalues -- 0.41697 0.41783 0.42879 0.44122 0.44519 Alpha virt. eigenvalues -- 0.45536 0.46304 0.46663 0.48504 0.48912 Alpha virt. eigenvalues -- 0.49636 0.50927 0.51928 0.52590 0.52865 Alpha virt. eigenvalues -- 0.53314 0.54581 0.55692 0.56165 0.57260 Alpha virt. eigenvalues -- 0.58428 0.58603 0.59383 0.60155 0.60698 Alpha virt. eigenvalues -- 0.61429 0.62696 0.63006 0.63133 0.63551 Alpha virt. eigenvalues -- 0.64939 0.65773 0.66493 0.66837 0.67650 Alpha virt. eigenvalues -- 0.68200 0.69206 0.69578 0.70051 0.71229 Alpha virt. eigenvalues -- 0.71675 0.72398 0.73299 0.74164 0.75620 Alpha virt. eigenvalues -- 0.76444 0.78242 0.78579 0.78943 0.80045 Alpha virt. eigenvalues -- 0.81062 0.81797 0.82685 0.84384 0.84767 Alpha virt. eigenvalues -- 0.85921 0.86035 0.88345 0.88771 0.90779 Alpha virt. eigenvalues -- 0.91976 0.92149 0.93691 0.94936 0.96482 Alpha virt. eigenvalues -- 0.97101 1.02501 1.03053 1.04605 1.05348 Alpha virt. eigenvalues -- 1.08715 1.09440 1.12209 1.12993 1.15487 Alpha virt. eigenvalues -- 1.17466 1.17687 1.18534 1.20210 1.21091 Alpha virt. eigenvalues -- 1.23575 1.24832 1.27074 1.28294 1.29414 Alpha virt. eigenvalues -- 1.30565 1.30799 1.31430 1.32392 1.32963 Alpha virt. eigenvalues -- 1.35695 1.36420 1.39475 1.40430 1.43932 Alpha virt. eigenvalues -- 1.46169 1.46227 1.48258 1.49965 1.51517 Alpha virt. eigenvalues -- 1.52735 1.53053 1.54678 1.59801 1.61855 Alpha virt. eigenvalues -- 1.62592 1.65561 1.67012 1.72304 1.73968 Alpha virt. eigenvalues -- 1.76310 1.77324 1.78594 1.83007 1.84237 Alpha virt. eigenvalues -- 1.84725 1.85682 1.86148 1.87762 1.90972 Alpha virt. eigenvalues -- 1.92589 1.95519 1.96113 1.98163 1.99362 Alpha virt. eigenvalues -- 2.02946 2.03695 2.14388 2.15581 2.17369 Alpha virt. eigenvalues -- 2.19869 2.22622 2.22935 2.23946 2.25803 Alpha virt. eigenvalues -- 2.26395 2.28596 2.33332 2.33866 2.35718 Alpha virt. eigenvalues -- 2.37031 2.39958 2.41003 2.45953 2.49290 Alpha virt. eigenvalues -- 2.51335 2.55851 2.56127 2.63479 2.66275 Alpha virt. eigenvalues -- 2.68399 2.69843 2.70973 2.71823 2.73453 Alpha virt. eigenvalues -- 2.74567 2.76976 2.77532 2.81292 2.81548 Alpha virt. eigenvalues -- 2.84044 2.84803 2.87744 2.89128 2.90792 Alpha virt. eigenvalues -- 2.92599 2.95635 3.00016 3.02753 3.04275 Alpha virt. eigenvalues -- 3.07734 3.09382 3.10463 3.13198 3.15230 Alpha virt. eigenvalues -- 3.17644 3.18987 3.20319 3.21814 3.24444 Alpha virt. eigenvalues -- 3.25957 3.27005 3.28455 3.28685 3.29786 Alpha virt. eigenvalues -- 3.33418 3.34064 3.36032 3.36999 3.38041 Alpha virt. eigenvalues -- 3.41677 3.42950 3.44608 3.45679 3.48145 Alpha virt. eigenvalues -- 3.48569 3.50475 3.52399 3.52638 3.54541 Alpha virt. eigenvalues -- 3.55862 3.56914 3.57808 3.58711 3.59407 Alpha virt. eigenvalues -- 3.62013 3.63331 3.63467 3.65698 3.66024 Alpha virt. eigenvalues -- 3.72457 3.74072 3.76129 3.77607 3.79494 Alpha virt. eigenvalues -- 3.83517 3.83631 3.83796 3.87664 3.89795 Alpha virt. eigenvalues -- 3.91317 3.92029 3.93580 3.96376 4.00555 Alpha virt. eigenvalues -- 4.05501 4.07434 4.13370 4.20402 4.22245 Alpha virt. eigenvalues -- 4.22422 4.29243 4.30436 4.38311 4.45557 Alpha virt. eigenvalues -- 4.48181 4.56032 4.67036 4.76807 4.80990 Alpha virt. eigenvalues -- 5.00407 5.27152 6.20618 6.24867 6.25519 Alpha virt. eigenvalues -- 6.41360 6.43245 6.99217 7.57221 7.69559 Alpha virt. eigenvalues -- 7.87697 23.63460 23.78966 23.95221 24.00439 Alpha virt. eigenvalues -- 24.02017 24.03804 24.08924 24.11296 24.14884 Alpha virt. eigenvalues -- 24.31641 48.12603 289.77996 289.90583 290.10608 Alpha virt. eigenvalues -- 1020.96748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.562666 0.351011 -0.468685 0.301277 -0.104285 0.021720 2 C 0.351011 9.137612 -2.525836 0.876091 -0.949167 0.349584 3 C -0.468685 -2.525836 9.938926 -1.802398 1.156924 -0.703418 4 C 0.301277 0.876091 -1.802398 9.275557 -1.305282 -0.151325 5 C -0.104285 -0.949167 1.156924 -1.305282 6.994420 -0.196284 6 C 0.021720 0.349584 -0.703418 -0.151325 -0.196284 6.861560 7 C -0.009033 -0.515081 0.675921 -0.909131 0.662823 -0.229284 8 C -0.148258 0.542216 -0.454881 -0.585022 -0.504795 -0.024410 9 H -0.007552 0.025586 -0.086563 0.016933 -0.008815 0.030111 10 H 0.000311 0.002016 0.018845 0.005109 0.016837 -0.051434 11 H -0.000072 -0.000826 -0.002856 -0.002415 -0.092349 0.458195 12 Br 0.000445 0.002500 0.040439 0.111805 -0.164395 0.081672 13 H -0.000790 -0.005447 -0.067360 0.501190 -0.131474 -0.007730 14 C -0.054770 -1.294457 -0.779364 0.542829 -0.035595 -0.016800 15 C -0.098668 0.280962 -0.323115 0.063762 -0.056696 0.008376 16 H 0.002366 -0.017655 -0.011394 -0.019898 -0.000939 0.000033 17 H 0.004942 -0.002502 0.000471 0.022286 0.001090 -0.000617 18 H -0.003350 0.014662 0.028457 -0.001570 -0.000839 0.001898 19 H -0.015196 -0.021610 0.065804 -0.007724 0.001303 -0.000579 20 H 0.376747 -0.073762 0.083318 0.002455 0.004568 -0.000211 21 H 0.407671 0.012182 -0.140942 -0.026241 -0.009983 -0.000153 22 H 0.396207 -0.022057 0.008281 0.021588 0.008109 0.003535 7 8 9 10 11 12 1 C -0.009033 -0.148258 -0.007552 0.000311 -0.000072 0.000445 2 C -0.515081 0.542216 0.025586 0.002016 -0.000826 0.002500 3 C 0.675921 -0.454881 -0.086563 0.018845 -0.002856 0.040439 4 C -0.909131 -0.585022 0.016933 0.005109 -0.002415 0.111805 5 C 0.662823 -0.504795 -0.008815 0.016837 -0.092349 -0.164395 6 C -0.229284 -0.024410 0.030111 -0.051434 0.458195 0.081672 7 C 6.280912 -0.041290 -0.073128 0.413416 -0.051105 0.041438 8 C -0.041290 7.337783 0.438176 -0.069311 0.029326 0.009425 9 H -0.073128 0.438176 0.580497 -0.005840 -0.000416 -0.000124 10 H 0.413416 -0.069311 -0.005840 0.584406 -0.005637 -0.000407 11 H -0.051105 0.029326 -0.000416 -0.005637 0.559742 -0.005833 12 Br 0.041438 0.009425 -0.000124 -0.000407 -0.005833 34.951745 13 H -0.013344 0.046509 -0.000411 0.000066 0.000042 -0.004163 14 C -0.130254 -0.117005 0.000929 0.000553 0.000060 0.004083 15 C -0.020561 0.068421 -0.000473 0.000051 0.000028 -0.000135 16 H -0.000793 0.019050 -0.000013 0.000001 -0.000000 0.000118 17 H 0.001290 -0.014664 0.000011 -0.000000 -0.000000 -0.000075 18 H 0.004844 0.002253 -0.000019 -0.000006 0.000002 -0.000471 19 H 0.002832 0.000248 -0.000091 -0.000001 0.000000 -0.000065 20 H 0.000657 -0.010985 -0.000272 -0.000002 0.000000 -0.000037 21 H 0.022053 0.048020 0.001899 0.000042 -0.000000 0.000044 22 H -0.014997 -0.016343 0.000361 -0.000001 -0.000002 -0.000180 13 14 15 16 17 18 1 C -0.000790 -0.054770 -0.098668 0.002366 0.004942 -0.003350 2 C -0.005447 -1.294457 0.280962 -0.017655 -0.002502 0.014662 3 C -0.067360 -0.779364 -0.323115 -0.011394 0.000471 0.028457 4 C 0.501190 0.542829 0.063762 -0.019898 0.022286 -0.001570 5 C -0.131474 -0.035595 -0.056696 -0.000939 0.001090 -0.000839 6 C -0.007730 -0.016800 0.008376 0.000033 -0.000617 0.001898 7 C -0.013344 -0.130254 -0.020561 -0.000793 0.001290 0.004844 8 C 0.046509 -0.117005 0.068421 0.019050 -0.014664 0.002253 9 H -0.000411 0.000929 -0.000473 -0.000013 0.000011 -0.000019 10 H 0.000066 0.000553 0.000051 0.000001 -0.000000 -0.000006 11 H 0.000042 0.000060 0.000028 -0.000000 -0.000000 0.000002 12 Br -0.004163 0.004083 -0.000135 0.000118 -0.000075 -0.000471 13 H 0.542484 0.022782 -0.003397 0.000214 -0.000579 -0.001509 14 C 0.022782 7.562090 0.113414 -0.015311 -0.062434 -0.097477 15 C -0.003397 0.113414 5.345918 0.409231 0.409491 0.426333 16 H 0.000214 -0.015311 0.409231 0.576543 -0.036060 -0.026337 17 H -0.000579 -0.062434 0.409491 -0.036060 0.575755 -0.028631 18 H -0.001509 -0.097477 0.426333 -0.026337 -0.028631 0.537728 19 H -0.000487 0.328394 -0.045082 -0.004709 -0.001105 0.006546 20 H -0.000090 -0.015641 -0.001268 -0.000042 -0.000051 0.000054 21 H 0.000123 0.039800 0.006420 0.000119 -0.000065 0.000028 22 H -0.000215 -0.020261 -0.001727 -0.000053 0.000152 -0.000013 19 20 21 22 1 C -0.015196 0.376747 0.407671 0.396207 2 C -0.021610 -0.073762 0.012182 -0.022057 3 C 0.065804 0.083318 -0.140942 0.008281 4 C -0.007724 0.002455 -0.026241 0.021588 5 C 0.001303 0.004568 -0.009983 0.008109 6 C -0.000579 -0.000211 -0.000153 0.003535 7 C 0.002832 0.000657 0.022053 -0.014997 8 C 0.000248 -0.010985 0.048020 -0.016343 9 H -0.000091 -0.000272 0.001899 0.000361 10 H -0.000001 -0.000002 0.000042 -0.000001 11 H 0.000000 0.000000 -0.000000 -0.000002 12 Br -0.000065 -0.000037 0.000044 -0.000180 13 H -0.000487 -0.000090 0.000123 -0.000215 14 C 0.328394 -0.015641 0.039800 -0.020261 15 C -0.045082 -0.001268 0.006420 -0.001727 16 H -0.004709 -0.000042 0.000119 -0.000053 17 H -0.001105 -0.000051 -0.000065 0.000152 18 H 0.006546 0.000054 0.000028 -0.000013 19 H 0.610128 0.005873 0.000483 0.000554 20 H 0.005873 0.567179 -0.026168 -0.026385 21 H 0.000483 -0.026168 0.580458 -0.039681 22 H 0.000554 -0.026385 -0.039681 0.569595 Mulliken charges: 1 1 C -0.514704 2 C -0.166021 3 C 1.349426 4 C -0.929876 5 C 0.714824 6 C -0.434440 7 C -0.098184 8 C -0.554463 9 H 0.089213 10 H 0.090986 11 H 0.114116 12 Br -0.067828 13 H 0.123585 14 C 0.024436 15 C -0.581286 16 H 0.125531 17 H 0.131295 18 H 0.137416 19 H 0.074484 20 H 0.114063 21 H 0.123892 22 H 0.133534 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.143215 2 C -0.166021 3 C 1.349426 4 C -0.806291 5 C 0.714824 6 C -0.320324 7 C -0.007198 8 C -0.465250 12 Br -0.067828 14 C 0.098921 15 C -0.187043 Electronic spatial extent (au): = 3035.7459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8553 Y= 0.7399 Z= -0.3071 Tot= 2.0209 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.6174 YY= -74.0294 ZZ= -80.9035 XY= -1.6248 XZ= 1.2326 YZ= -1.7210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1006 YY= 3.4874 ZZ= -3.3868 XY= -1.6248 XZ= 1.2326 YZ= -1.7210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -74.2960 YYY= -10.9226 ZZZ= 10.3838 XYY= -26.2337 XXY= -7.9842 XXZ= 4.5470 XZZ= -27.7505 YZZ= -7.7905 YYZ= -6.1502 XYZ= 4.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2476.3534 YYYY= -854.0163 ZZZZ= -363.1808 XXXY= 43.5597 XXXZ= -8.7734 YYYX= 48.5225 YYYZ= -32.0302 ZZZX= -22.3342 ZZZY= 0.3561 XXYY= -540.4179 XXZZ= -485.7003 YYZZ= -210.5408 XXYZ= -4.8066 YYXZ= -12.2142 ZZXY= 13.4671 N-N= 8.021032107051D+02 E-N=-8.656206929192D+03 KE= 2.957349410163D+03 B after Tr= 0.156146 -1.087905 0.167953 Rot= 0.988343 0.150708 0.021410 -0.002442 Ang= 17.51 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 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,5,A9,4,D8,0 Br,5,B11,4,A10,3,D9,0 H,4,B12,3,A11,8,D10,0 C,2,B13,1,A12,3,D11,0 C,14,B14,2,A13,1,D12,0 H,15,B15,14,A14,2,D13,0 H,15,B16,14,A15,2,D14,0 H,15,B17,14,A16,2,D15,0 H,14,B18,15,A17,16,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.5102267 B2=1.49218139 B3=1.39890144 B4=1.38728803 B5=1.38628598 B6=1.39168771 B7=1.39901205 B8=1.08334051 B9=1.08356934 B10=1.08138194 B11=1.92142558 B12=1.0815285 B13=1.33715592 B14=1.49934113 B15=1.09466422 B16=1.09534228 B17=1.08936506 B18=1.08802157 B19=1.09093605 B20=1.09419941 B21=1.09449802 A1=115.59951345 A2=120.57383306 A3=119.99278992 A4=121.69999929 A5=118.36505529 A6=118.46737057 A7=119.64593896 A8=119.35352346 A9=120.70744374 A10=119.04368222 A11=119.81152861 A12=121.30992685 A13=128.06610004 A14=110.2225048 A15=111.10686965 A16=112.72150218 A17=115.03678139 A18=111.18735671 A19=111.44438732 A20=110.96515045 D1=-117.88682787 D2=178.98887754 D3=-0.09216065 D4=-0.21269163 D5=0.65964551 D6=-179.96729676 D7=179.85004668 D8=179.93801359 D9=-179.95747668 D10=-178.78517906 D11=-179.72099316 D12=-177.65781989 D13=126.06779591 D14=-116.22709728 D15=5.17782297 D16=-52.33359459 D17=-179.95610324 D18=-59.34287303 D19=59.23256074 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C10H11Br1\ANZOVINO\24-S ep-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C10H11Br Wittig prod Z iso mer conf 2\\0,1\C,-0.0173636859,-0.7419522612,0.0961643822\C,-0.038629 4156,-0.1955227903,1.5039098475\C,1.2928587262,-0.0634924289,2.1644494 748\C,1.5864442267,-0.7875918599,3.324799773\C,2.835537747,-0.67167116 54,3.9171644018\C,3.8192098508,0.1495536354,3.388233552\C,3.5306058461 ,0.8655442956,2.2302785537\C,2.2871613582,0.7569942831,1.62094369\H,2. 0802264378,1.3266563413,0.723007313\H,4.2869608922,1.5141766114,1.8044 55019\H,4.7871810726,0.2285880717,3.8638091752\Br,3.2099152735,-1.6796 282077,5.5095652065\H,0.8404808556,-1.4436837765,3.7523344893\C,-1.186 9436276,0.136680926,2.1030768605\C,-1.3802744126,0.7324521033,3.465319 0322\H,-1.977370066,1.6473766159,3.3969109852\H,-1.9336235456,0.049987 7646,4.1193999754\H,-0.4385223424,0.9784857975,3.9544884238\H,-2.10125 98678,-0.016735866,1.5336209435\H,-1.0250544498,-0.8073559891,-0.31665 89904\H,0.5810665996,-0.1116812029,-0.5686001848\H,0.4333332924,-1.739 0011927,0.069866495\\Version=ES64L-G16RevC.01\State=1-A\HF=-2961.93190 87\RMSD=5.781e-09\RMSF=4.944e-06\Dipole=-0.2745923,0.3974344,-0.631506 4\Quadrupole=2.5156382,-1.9109738,-0.6046643,2.0314636,-0.4201159,-0.9 970515\PG=C01 [X(C10H11Br1)]\\@ The archive entry for this job was punched. A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 3 hours 47 minutes 14.3 seconds. Elapsed time: 0 days 0 hours 14 minutes 21.3 seconds. File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 11:53:32 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/409587/Gau-205958.chk" ------------------------------------ C10H11Br Wittig prod Z isomer conf 2 ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0173636859,-0.7419522612,0.0961643822 C,0,-0.0386294156,-0.1955227903,1.5039098475 C,0,1.2928587262,-0.0634924289,2.1644494748 C,0,1.5864442267,-0.7875918599,3.324799773 C,0,2.835537747,-0.6716711654,3.9171644018 C,0,3.8192098508,0.1495536354,3.388233552 C,0,3.5306058461,0.8655442956,2.2302785537 C,0,2.2871613582,0.7569942831,1.62094369 H,0,2.0802264378,1.3266563413,0.723007313 H,0,4.2869608922,1.5141766114,1.804455019 H,0,4.7871810726,0.2285880717,3.8638091752 Br,0,3.2099152735,-1.6796282077,5.5095652065 H,0,0.8404808556,-1.4436837765,3.7523344893 C,0,-1.1869436276,0.136680926,2.1030768605 C,0,-1.3802744126,0.7324521033,3.4653190322 H,0,-1.977370066,1.6473766159,3.3969109852 H,0,-1.9336235456,0.0499877646,4.1193999754 H,0,-0.4385223424,0.9784857975,3.9544884238 H,0,-2.1012598678,-0.016735866,1.5336209435 H,0,-1.0250544498,-0.8073559891,-0.3166589904 H,0,0.5810665996,-0.1116812029,-0.5686001848 H,0,0.4333332924,-1.7390011927,0.069866495 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5102 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0909 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0942 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4922 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.3372 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3989 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.399 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3873 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0815 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3863 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.9214 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3917 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0814 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.389 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0836 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4993 calculate D2E/DX2 analytically ! ! R19 R(14,19) 1.088 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0947 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0953 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.0894 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 111.1874 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 111.4444 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 110.9652 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 108.048 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 108.4608 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 106.554 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.5995 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 121.3099 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 123.0899 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5738 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 120.9373 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.4674 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.9928 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 119.8115 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 120.1933 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.7 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.0437 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.2562 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.3651 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.7074 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.9273 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.6945 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 119.3535 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9519 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.7744 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 119.6459 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.5726 calculate D2E/DX2 analytically ! ! A28 A(2,14,15) 128.0661 calculate D2E/DX2 analytically ! ! A29 A(2,14,19) 116.8793 calculate D2E/DX2 analytically ! ! A30 A(15,14,19) 115.0368 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 110.2225 calculate D2E/DX2 analytically ! ! A32 A(14,15,17) 111.1069 calculate D2E/DX2 analytically ! ! A33 A(14,15,18) 112.7215 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 106.4104 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.11 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.0173 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) -179.9561 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,14) 0.3229 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -59.3429 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,14) 120.9361 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 59.2326 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,14) -120.4884 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -117.8868 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 60.4008 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 61.8287 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) -119.8837 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,15) -177.6578 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,19) 0.7183 calculate D2E/DX2 analytically ! ! D13 D(3,2,14,15) 2.6425 calculate D2E/DX2 analytically ! ! D14 D(3,2,14,19) -178.9813 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 178.9889 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) -0.4559 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) 0.6596 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,13) -178.7852 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,7) -179.26 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,9) 1.7098 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,7) -0.9371 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,9) -179.9673 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0922 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.9575 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) 179.3505 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,12) -0.5148 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) -0.2127 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,11) 179.938 calculate D2E/DX2 analytically ! ! D29 D(12,5,6,7) 179.6523 calculate D2E/DX2 analytically ! ! D30 D(12,5,6,11) -0.1969 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) -0.0635 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) 179.85 calculate D2E/DX2 analytically ! ! D33 D(11,6,7,8) 179.7854 calculate D2E/DX2 analytically ! ! D34 D(11,6,7,10) -0.301 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,3) 0.6477 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,9) 179.6786 calculate D2E/DX2 analytically ! ! D37 D(10,7,8,3) -179.2653 calculate D2E/DX2 analytically ! ! D38 D(10,7,8,9) -0.2344 calculate D2E/DX2 analytically ! ! D39 D(2,14,15,16) 126.0678 calculate D2E/DX2 analytically ! ! D40 D(2,14,15,17) -116.2271 calculate D2E/DX2 analytically ! ! D41 D(2,14,15,18) 5.1778 calculate D2E/DX2 analytically ! ! D42 D(19,14,15,16) -52.3336 calculate D2E/DX2 analytically ! ! D43 D(19,14,15,17) 65.3715 calculate D2E/DX2 analytically ! ! D44 D(19,14,15,18) -173.2236 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017364 -0.741952 0.096164 2 6 0 -0.038629 -0.195523 1.503910 3 6 0 1.292859 -0.063492 2.164449 4 6 0 1.586444 -0.787592 3.324800 5 6 0 2.835538 -0.671671 3.917164 6 6 0 3.819210 0.149554 3.388234 7 6 0 3.530606 0.865544 2.230279 8 6 0 2.287161 0.756994 1.620944 9 1 0 2.080226 1.326656 0.723007 10 1 0 4.286961 1.514177 1.804455 11 1 0 4.787181 0.228588 3.863809 12 35 0 3.209915 -1.679628 5.509565 13 1 0 0.840481 -1.443684 3.752334 14 6 0 -1.186944 0.136681 2.103077 15 6 0 -1.380274 0.732452 3.465319 16 1 0 -1.977370 1.647377 3.396911 17 1 0 -1.933624 0.049988 4.119400 18 1 0 -0.438522 0.978486 3.954488 19 1 0 -2.101260 -0.016736 1.533621 20 1 0 -1.025054 -0.807356 -0.316659 21 1 0 0.581067 -0.111681 -0.568600 22 1 0 0.433333 -1.739001 0.069866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510227 0.000000 3 C 2.540629 1.492181 0.000000 4 C 3.605325 2.511384 1.398901 0.000000 5 C 4.769070 3.783035 2.412830 1.387288 0.000000 6 C 5.133400 4.307282 2.815224 2.422294 1.386286 7 C 4.441461 3.793800 2.423831 2.776797 2.385736 8 C 3.143665 2.516006 1.399012 2.404137 2.759426 9 H 3.011969 2.723305 2.151794 3.388686 3.842714 10 H 5.151270 4.660915 3.403422 3.860360 3.368694 11 H 6.182293 5.388640 3.896591 3.401157 2.149936 12 Br 6.371772 5.366646 4.180526 2.864365 1.921426 13 H 3.820459 2.717748 2.151965 1.081528 2.145559 14 C 2.483468 1.337156 2.488625 3.168370 4.486057 15 C 3.922065 2.551132 3.077569 3.336420 4.466408 16 H 4.521664 3.276957 3.891071 4.316833 5.367749 17 H 4.526107 3.239146 3.774241 3.704566 4.827690 18 H 4.245462 2.746552 2.699563 2.759715 3.666590 19 H 2.633409 2.070578 3.452560 4.171535 5.521068 20 H 1.090936 2.159131 3.475910 4.481131 5.731304 21 H 1.094199 2.164798 2.824629 4.077524 5.051565 22 H 1.094498 2.159063 2.816628 3.581820 4.659558 6 7 8 9 10 6 C 0.000000 7 C 1.391688 0.000000 8 C 2.416500 1.388966 0.000000 9 H 3.393091 2.141983 1.083341 0.000000 10 H 2.142275 1.083569 2.146206 2.464624 0.000000 11 H 1.081382 2.157108 3.399964 4.289288 2.478689 12 Br 2.866565 4.163468 4.680810 5.764120 5.008818 13 H 3.397617 3.858233 3.388022 4.288190 4.941801 14 C 5.168497 4.775217 3.561832 3.740994 5.652460 15 C 5.232624 5.065549 4.105168 4.455156 5.957107 16 H 5.986977 5.684197 4.704580 4.869981 6.464944 17 H 5.799966 5.838811 4.955519 5.410763 6.796947 18 H 4.374478 4.328930 3.594974 4.111908 5.219176 19 H 6.206384 5.742966 4.456964 4.466164 6.574679 20 H 6.173233 5.480833 4.143944 3.908668 6.173018 21 H 5.119604 4.181922 2.908515 2.446333 4.691317 22 H 5.103171 4.587389 3.474552 3.540778 5.333142 11 12 13 14 15 11 H 0.000000 12 Br 2.972805 0.000000 13 H 4.287816 2.959349 0.000000 14 C 6.228868 5.851112 3.054186 0.000000 15 C 6.200821 5.573770 3.122451 1.499341 0.000000 16 H 6.927489 6.514614 4.197769 2.140323 1.094664 17 H 6.728034 5.601796 3.171978 2.151884 1.095342 18 H 5.280014 4.774404 2.746565 2.167140 1.089365 19 H 7.276028 6.839731 3.951292 1.088022 2.193755 20 H 7.234057 7.255392 4.521266 2.602410 4.098847 21 H 6.119921 6.805395 4.529018 3.213316 4.564200 22 H 6.100934 6.107639 3.716659 3.205842 4.574533 16 17 18 19 20 16 H 0.000000 17 H 1.753726 0.000000 18 H 1.768152 1.767663 0.000000 19 H 2.501293 2.592066 3.100929 0.000000 20 H 4.552276 4.608596 4.666471 2.281849 0.000000 21 H 5.036384 5.322326 4.763020 3.409285 1.768350 22 H 5.324309 5.020128 4.820286 3.396018 1.773206 21 22 21 H 0.000000 22 H 1.754319 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 3.439214 0.551838 1.450661 2 6 0 2.635627 -0.161505 0.389447 3 6 0 1.327306 0.465763 0.040969 4 6 0 0.128803 -0.224214 0.251791 5 6 0 -1.081955 0.378518 -0.056991 6 6 0 -1.145209 1.663179 -0.574131 7 6 0 0.046048 2.353109 -0.778334 8 6 0 1.266790 1.766945 -0.469421 9 1 0 2.183318 2.318587 -0.640577 10 1 0 0.015397 3.357355 -1.184131 11 1 0 -2.097885 2.117185 -0.810083 12 35 0 -2.711633 -0.593616 0.244640 13 1 0 0.149244 -1.223889 0.664024 14 6 0 3.082822 -1.283796 -0.183672 15 6 0 2.439386 -2.083494 -1.276602 16 1 0 3.141268 -2.226330 -2.104400 17 1 0 2.167551 -3.084666 -0.925125 18 1 0 1.541529 -1.609824 -1.671831 19 1 0 4.043575 -1.662164 0.159231 20 1 0 4.378983 0.034165 1.648125 21 1 0 3.673700 1.578183 1.152494 22 1 0 2.877511 0.619891 2.387563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3389405 0.4130760 0.3541589 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 802.1032107051 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.09D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409587/Gau-205958.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2961.93190867 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 389 NBasis= 389 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 389 NOA= 53 NOB= 53 NVA= 336 NVB= 336 **** Warning!!: The largest alpha MO coefficient is 0.28318363D+03 PrsmSu: requested number of processors reduced to: 12 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.58D-14 1.45D-09 XBig12= 1.84D+02 6.00D+00. AX will form 16 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.58D-14 1.45D-09 XBig12= 3.48D+01 1.34D+00. 66 vectors produced by pass 2 Test12= 2.58D-14 1.45D-09 XBig12= 5.19D-01 9.44D-02. 66 vectors produced by pass 3 Test12= 2.58D-14 1.45D-09 XBig12= 6.10D-03 6.94D-03. 66 vectors produced by pass 4 Test12= 2.58D-14 1.45D-09 XBig12= 2.64D-05 3.97D-04. 57 vectors produced by pass 5 Test12= 2.58D-14 1.45D-09 XBig12= 4.60D-08 1.70D-05. 21 vectors produced by pass 6 Test12= 2.58D-14 1.45D-09 XBig12= 6.42D-11 6.33D-07. 3 vectors produced by pass 7 Test12= 2.58D-14 1.45D-09 XBig12= 9.94D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 411 with 69 vectors. Isotropic polarizability for W= 0.000000 142.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.81796 -62.47218 -56.29201 -56.28813 -56.28804 Alpha occ. eigenvalues -- -10.23562 -10.19697 -10.18952 -10.18893 -10.18864 Alpha occ. eigenvalues -- -10.18510 -10.18459 -10.17398 -10.17059 -10.16688 Alpha occ. eigenvalues -- -8.69061 -6.52161 -6.50919 -6.50893 -2.63200 Alpha occ. eigenvalues -- -2.62835 -2.62822 -2.61829 -2.61827 -0.88707 Alpha occ. eigenvalues -- -0.83045 -0.80282 -0.76026 -0.74146 -0.72776 Alpha occ. eigenvalues -- -0.65770 -0.62823 -0.60962 -0.54668 -0.51293 Alpha occ. eigenvalues -- -0.48455 -0.46364 -0.45575 -0.44631 -0.42737 Alpha occ. eigenvalues -- -0.42030 -0.41091 -0.40122 -0.39129 -0.38084 Alpha occ. eigenvalues -- -0.37063 -0.36054 -0.34180 -0.31883 -0.29355 Alpha occ. eigenvalues -- -0.27559 -0.25524 -0.24157 Alpha virt. eigenvalues -- -0.03517 -0.02902 -0.01781 -0.00213 0.01050 Alpha virt. eigenvalues -- 0.01123 0.01624 0.02446 0.03017 0.03912 Alpha virt. eigenvalues -- 0.04194 0.04790 0.05295 0.06056 0.06306 Alpha virt. eigenvalues -- 0.07109 0.07232 0.07699 0.08671 0.09029 Alpha virt. eigenvalues -- 0.09686 0.10051 0.10466 0.10711 0.11905 Alpha virt. eigenvalues -- 0.12155 0.12958 0.13300 0.13530 0.14134 Alpha virt. eigenvalues -- 0.14543 0.15589 0.16179 0.16648 0.17196 Alpha virt. eigenvalues -- 0.17775 0.17947 0.18426 0.19008 0.19546 Alpha virt. eigenvalues -- 0.19622 0.20179 0.20524 0.20876 0.21207 Alpha virt. eigenvalues -- 0.21725 0.22336 0.22835 0.23297 0.23971 Alpha virt. eigenvalues -- 0.24332 0.25046 0.25197 0.25730 0.26385 Alpha virt. eigenvalues -- 0.26626 0.26684 0.28126 0.28300 0.28878 Alpha virt. eigenvalues -- 0.29926 0.30567 0.31634 0.32148 0.33845 Alpha virt. eigenvalues -- 0.35370 0.35962 0.36296 0.37105 0.40458 Alpha virt. eigenvalues -- 0.41697 0.41783 0.42879 0.44122 0.44519 Alpha virt. eigenvalues -- 0.45536 0.46304 0.46663 0.48504 0.48912 Alpha virt. eigenvalues -- 0.49636 0.50927 0.51928 0.52590 0.52865 Alpha virt. eigenvalues -- 0.53314 0.54581 0.55692 0.56165 0.57260 Alpha virt. eigenvalues -- 0.58428 0.58603 0.59383 0.60155 0.60698 Alpha virt. eigenvalues -- 0.61429 0.62696 0.63006 0.63133 0.63551 Alpha virt. eigenvalues -- 0.64939 0.65773 0.66493 0.66837 0.67650 Alpha virt. eigenvalues -- 0.68200 0.69206 0.69578 0.70051 0.71229 Alpha virt. eigenvalues -- 0.71675 0.72398 0.73299 0.74164 0.75620 Alpha virt. eigenvalues -- 0.76444 0.78242 0.78579 0.78943 0.80045 Alpha virt. eigenvalues -- 0.81062 0.81797 0.82685 0.84384 0.84767 Alpha virt. eigenvalues -- 0.85921 0.86035 0.88345 0.88771 0.90779 Alpha virt. eigenvalues -- 0.91976 0.92149 0.93691 0.94936 0.96482 Alpha virt. eigenvalues -- 0.97101 1.02501 1.03053 1.04605 1.05348 Alpha virt. eigenvalues -- 1.08715 1.09440 1.12209 1.12993 1.15487 Alpha virt. eigenvalues -- 1.17466 1.17687 1.18534 1.20210 1.21091 Alpha virt. eigenvalues -- 1.23575 1.24832 1.27074 1.28294 1.29414 Alpha virt. eigenvalues -- 1.30565 1.30799 1.31430 1.32392 1.32963 Alpha virt. eigenvalues -- 1.35695 1.36420 1.39475 1.40430 1.43932 Alpha virt. eigenvalues -- 1.46169 1.46227 1.48258 1.49965 1.51517 Alpha virt. eigenvalues -- 1.52735 1.53053 1.54678 1.59801 1.61855 Alpha virt. eigenvalues -- 1.62592 1.65561 1.67012 1.72304 1.73968 Alpha virt. eigenvalues -- 1.76310 1.77324 1.78594 1.83007 1.84237 Alpha virt. eigenvalues -- 1.84725 1.85682 1.86148 1.87762 1.90972 Alpha virt. eigenvalues -- 1.92589 1.95519 1.96113 1.98163 1.99362 Alpha virt. eigenvalues -- 2.02946 2.03695 2.14388 2.15581 2.17369 Alpha virt. eigenvalues -- 2.19869 2.22622 2.22935 2.23946 2.25803 Alpha virt. eigenvalues -- 2.26395 2.28596 2.33332 2.33866 2.35718 Alpha virt. eigenvalues -- 2.37031 2.39958 2.41003 2.45953 2.49290 Alpha virt. eigenvalues -- 2.51335 2.55851 2.56127 2.63479 2.66275 Alpha virt. eigenvalues -- 2.68399 2.69843 2.70973 2.71823 2.73453 Alpha virt. eigenvalues -- 2.74567 2.76976 2.77532 2.81292 2.81548 Alpha virt. eigenvalues -- 2.84044 2.84803 2.87744 2.89128 2.90792 Alpha virt. eigenvalues -- 2.92599 2.95635 3.00016 3.02753 3.04275 Alpha virt. eigenvalues -- 3.07734 3.09382 3.10463 3.13198 3.15230 Alpha virt. eigenvalues -- 3.17644 3.18987 3.20319 3.21814 3.24444 Alpha virt. eigenvalues -- 3.25957 3.27005 3.28455 3.28685 3.29786 Alpha virt. eigenvalues -- 3.33418 3.34064 3.36032 3.36999 3.38041 Alpha virt. eigenvalues -- 3.41677 3.42950 3.44608 3.45679 3.48145 Alpha virt. eigenvalues -- 3.48569 3.50475 3.52399 3.52638 3.54541 Alpha virt. eigenvalues -- 3.55862 3.56914 3.57808 3.58711 3.59407 Alpha virt. eigenvalues -- 3.62013 3.63331 3.63467 3.65698 3.66024 Alpha virt. eigenvalues -- 3.72457 3.74072 3.76129 3.77607 3.79494 Alpha virt. eigenvalues -- 3.83517 3.83631 3.83796 3.87664 3.89795 Alpha virt. eigenvalues -- 3.91317 3.92029 3.93580 3.96376 4.00555 Alpha virt. eigenvalues -- 4.05501 4.07434 4.13370 4.20402 4.22245 Alpha virt. eigenvalues -- 4.22422 4.29243 4.30436 4.38311 4.45557 Alpha virt. eigenvalues -- 4.48181 4.56032 4.67036 4.76807 4.80990 Alpha virt. eigenvalues -- 5.00407 5.27152 6.20618 6.24867 6.25519 Alpha virt. eigenvalues -- 6.41360 6.43245 6.99217 7.57221 7.69559 Alpha virt. eigenvalues -- 7.87697 23.63460 23.78966 23.95221 24.00439 Alpha virt. eigenvalues -- 24.02017 24.03804 24.08924 24.11296 24.14884 Alpha virt. eigenvalues -- 24.31641 48.12603 289.77996 289.90583 290.10608 Alpha virt. eigenvalues -- 1020.96748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.562667 0.351011 -0.468685 0.301277 -0.104285 0.021720 2 C 0.351011 9.137612 -2.525836 0.876091 -0.949168 0.349584 3 C -0.468685 -2.525836 9.938926 -1.802398 1.156924 -0.703418 4 C 0.301277 0.876091 -1.802398 9.275558 -1.305282 -0.151325 5 C -0.104285 -0.949168 1.156924 -1.305282 6.994421 -0.196284 6 C 0.021720 0.349584 -0.703418 -0.151325 -0.196284 6.861560 7 C -0.009033 -0.515081 0.675921 -0.909131 0.662823 -0.229284 8 C -0.148258 0.542216 -0.454881 -0.585022 -0.504795 -0.024410 9 H -0.007552 0.025586 -0.086563 0.016933 -0.008815 0.030111 10 H 0.000311 0.002016 0.018845 0.005109 0.016837 -0.051434 11 H -0.000072 -0.000826 -0.002856 -0.002416 -0.092349 0.458196 12 Br 0.000445 0.002500 0.040439 0.111805 -0.164395 0.081672 13 H -0.000790 -0.005447 -0.067359 0.501190 -0.131474 -0.007730 14 C -0.054770 -1.294457 -0.779364 0.542829 -0.035595 -0.016799 15 C -0.098668 0.280962 -0.323115 0.063762 -0.056696 0.008376 16 H 0.002366 -0.017655 -0.011394 -0.019898 -0.000939 0.000033 17 H 0.004942 -0.002502 0.000471 0.022286 0.001090 -0.000617 18 H -0.003350 0.014662 0.028457 -0.001570 -0.000839 0.001898 19 H -0.015196 -0.021610 0.065804 -0.007724 0.001303 -0.000579 20 H 0.376747 -0.073762 0.083318 0.002455 0.004568 -0.000211 21 H 0.407671 0.012182 -0.140942 -0.026241 -0.009983 -0.000153 22 H 0.396207 -0.022057 0.008281 0.021588 0.008109 0.003535 7 8 9 10 11 12 1 C -0.009033 -0.148258 -0.007552 0.000311 -0.000072 0.000445 2 C -0.515081 0.542216 0.025586 0.002016 -0.000826 0.002500 3 C 0.675921 -0.454881 -0.086563 0.018845 -0.002856 0.040439 4 C -0.909131 -0.585022 0.016933 0.005109 -0.002416 0.111805 5 C 0.662823 -0.504795 -0.008815 0.016837 -0.092349 -0.164395 6 C -0.229284 -0.024410 0.030111 -0.051434 0.458196 0.081672 7 C 6.280911 -0.041290 -0.073128 0.413416 -0.051104 0.041438 8 C -0.041290 7.337783 0.438176 -0.069311 0.029326 0.009425 9 H -0.073128 0.438176 0.580497 -0.005840 -0.000416 -0.000124 10 H 0.413416 -0.069311 -0.005840 0.584406 -0.005637 -0.000407 11 H -0.051104 0.029326 -0.000416 -0.005637 0.559742 -0.005833 12 Br 0.041438 0.009425 -0.000124 -0.000407 -0.005833 34.951745 13 H -0.013344 0.046509 -0.000411 0.000066 0.000042 -0.004163 14 C -0.130254 -0.117005 0.000929 0.000553 0.000060 0.004083 15 C -0.020561 0.068421 -0.000473 0.000051 0.000028 -0.000135 16 H -0.000793 0.019050 -0.000013 0.000001 -0.000000 0.000118 17 H 0.001290 -0.014664 0.000011 -0.000000 -0.000000 -0.000075 18 H 0.004844 0.002253 -0.000019 -0.000006 0.000002 -0.000471 19 H 0.002832 0.000248 -0.000091 -0.000001 0.000000 -0.000065 20 H 0.000657 -0.010985 -0.000272 -0.000002 0.000000 -0.000037 21 H 0.022053 0.048020 0.001899 0.000042 -0.000000 0.000044 22 H -0.014997 -0.016343 0.000361 -0.000001 -0.000002 -0.000180 13 14 15 16 17 18 1 C -0.000790 -0.054770 -0.098668 0.002366 0.004942 -0.003350 2 C -0.005447 -1.294457 0.280962 -0.017655 -0.002502 0.014662 3 C -0.067359 -0.779364 -0.323115 -0.011394 0.000471 0.028457 4 C 0.501190 0.542829 0.063762 -0.019898 0.022286 -0.001570 5 C -0.131474 -0.035595 -0.056696 -0.000939 0.001090 -0.000839 6 C -0.007730 -0.016799 0.008376 0.000033 -0.000617 0.001898 7 C -0.013344 -0.130254 -0.020561 -0.000793 0.001290 0.004844 8 C 0.046509 -0.117005 0.068421 0.019050 -0.014664 0.002253 9 H -0.000411 0.000929 -0.000473 -0.000013 0.000011 -0.000019 10 H 0.000066 0.000553 0.000051 0.000001 -0.000000 -0.000006 11 H 0.000042 0.000060 0.000028 -0.000000 -0.000000 0.000002 12 Br -0.004163 0.004083 -0.000135 0.000118 -0.000075 -0.000471 13 H 0.542484 0.022782 -0.003397 0.000214 -0.000579 -0.001509 14 C 0.022782 7.562090 0.113414 -0.015311 -0.062434 -0.097477 15 C -0.003397 0.113414 5.345918 0.409231 0.409491 0.426333 16 H 0.000214 -0.015311 0.409231 0.576543 -0.036060 -0.026337 17 H -0.000579 -0.062434 0.409491 -0.036060 0.575754 -0.028631 18 H -0.001509 -0.097477 0.426333 -0.026337 -0.028631 0.537728 19 H -0.000487 0.328394 -0.045082 -0.004709 -0.001105 0.006546 20 H -0.000090 -0.015641 -0.001268 -0.000042 -0.000051 0.000054 21 H 0.000123 0.039800 0.006420 0.000119 -0.000065 0.000028 22 H -0.000215 -0.020261 -0.001727 -0.000053 0.000152 -0.000013 19 20 21 22 1 C -0.015196 0.376747 0.407671 0.396207 2 C -0.021610 -0.073762 0.012182 -0.022057 3 C 0.065804 0.083318 -0.140942 0.008281 4 C -0.007724 0.002455 -0.026241 0.021588 5 C 0.001303 0.004568 -0.009983 0.008109 6 C -0.000579 -0.000211 -0.000153 0.003535 7 C 0.002832 0.000657 0.022053 -0.014997 8 C 0.000248 -0.010985 0.048020 -0.016343 9 H -0.000091 -0.000272 0.001899 0.000361 10 H -0.000001 -0.000002 0.000042 -0.000001 11 H 0.000000 0.000000 -0.000000 -0.000002 12 Br -0.000065 -0.000037 0.000044 -0.000180 13 H -0.000487 -0.000090 0.000123 -0.000215 14 C 0.328394 -0.015641 0.039800 -0.020261 15 C -0.045082 -0.001268 0.006420 -0.001727 16 H -0.004709 -0.000042 0.000119 -0.000053 17 H -0.001105 -0.000051 -0.000065 0.000152 18 H 0.006546 0.000054 0.000028 -0.000013 19 H 0.610128 0.005873 0.000483 0.000554 20 H 0.005873 0.567179 -0.026168 -0.026385 21 H 0.000483 -0.026168 0.580458 -0.039681 22 H 0.000554 -0.026385 -0.039681 0.569594 Mulliken charges: 1 1 C -0.514704 2 C -0.166021 3 C 1.349426 4 C -0.929877 5 C 0.714823 6 C -0.434440 7 C -0.098184 8 C -0.554463 9 H 0.089213 10 H 0.090986 11 H 0.114116 12 Br -0.067828 13 H 0.123585 14 C 0.024436 15 C -0.581286 16 H 0.125531 17 H 0.131295 18 H 0.137416 19 H 0.074484 20 H 0.114063 21 H 0.123892 22 H 0.133534 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.143215 2 C -0.166021 3 C 1.349426 4 C -0.806292 5 C 0.714823 6 C -0.320324 7 C -0.007198 8 C -0.465250 12 Br -0.067828 14 C 0.098921 15 C -0.187043 APT charges: 1 1 C 0.031910 2 C 0.061862 3 C 0.110059 4 C -0.199373 5 C 0.401602 6 C -0.178608 7 C 0.027776 8 C -0.102299 9 H 0.040402 10 H 0.021779 11 H 0.062294 12 Br -0.267162 13 H 0.062572 14 C -0.018071 15 C 0.034132 16 H -0.021646 17 H -0.008838 18 H -0.000846 19 H -0.016150 20 H -0.022472 21 H -0.006587 22 H -0.012332 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009481 2 C 0.061862 3 C 0.110059 4 C -0.136802 5 C 0.401602 6 C -0.116315 7 C 0.049555 8 C -0.061898 12 Br -0.267162 14 C -0.034221 15 C 0.002800 Electronic spatial extent (au): = 3035.7459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8553 Y= 0.7399 Z= -0.3071 Tot= 2.0209 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.6174 YY= -74.0294 ZZ= -80.9035 XY= -1.6248 XZ= 1.2326 YZ= -1.7210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1006 YY= 3.4874 ZZ= -3.3868 XY= -1.6248 XZ= 1.2326 YZ= -1.7210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -74.2961 YYY= -10.9226 ZZZ= 10.3838 XYY= -26.2337 XXY= -7.9842 XXZ= 4.5470 XZZ= -27.7505 YZZ= -7.7905 YYZ= -6.1502 XYZ= 4.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2476.3532 YYYY= -854.0162 ZZZZ= -363.1807 XXXY= 43.5597 XXXZ= -8.7734 YYYX= 48.5225 YYYZ= -32.0302 ZZZX= -22.3342 ZZZY= 0.3561 XXYY= -540.4179 XXZZ= -485.7002 YYZZ= -210.5408 XXYZ= -4.8066 YYXZ= -12.2142 ZZXY= 13.4671 N-N= 8.021032107051D+02 E-N=-8.656206937165D+03 KE= 2.957349412531D+03 Exact polarizability: 176.552 -2.110 147.522 1.885 -1.985 103.816 Approx polarizability: 253.040 1.492 238.711 -0.944 -11.518 161.747 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 --- -5.0170 -2.8861 0.0033 0.0055 0.0076 2.6414 Low frequencies --- 27.5418 92.2145 119.4160 Diagonal vibrational polarizability: 6.1750266 2.9647990 6.6220794 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 -- 27.5250 92.2142 119.4159 Red. masses -- 3.5348 3.7598 3.1628 Frc consts -- 0.0016 0.0188 0.0266 IR Inten -- 0.0288 0.1915 0.8140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.10 0.18 -0.08 0.09 -0.06 -0.17 -0.07 0.10 2 6 -0.01 -0.03 0.04 0.01 -0.02 -0.06 -0.06 -0.00 -0.03 3 6 -0.01 -0.04 -0.01 -0.01 -0.07 -0.11 -0.00 0.05 -0.13 4 6 -0.01 -0.01 0.02 -0.01 -0.09 -0.16 0.01 0.03 -0.17 5 6 -0.01 -0.02 -0.01 -0.01 -0.03 -0.03 0.00 0.04 -0.08 6 6 0.01 -0.05 -0.09 -0.02 0.03 0.12 -0.02 0.08 0.01 7 6 0.02 -0.07 -0.14 -0.02 0.03 0.13 -0.02 0.09 0.01 8 6 0.01 -0.07 -0.09 -0.01 -0.02 0.01 -0.01 0.08 -0.05 9 1 0.02 -0.09 -0.12 -0.02 -0.01 0.05 -0.02 0.10 -0.02 10 1 0.03 -0.10 -0.20 -0.02 0.07 0.24 -0.04 0.11 0.08 11 1 0.02 -0.05 -0.13 -0.02 0.08 0.24 -0.03 0.10 0.08 12 35 -0.02 0.03 0.05 -0.05 0.04 0.01 0.07 -0.03 0.04 13 1 -0.02 0.01 0.08 -0.01 -0.13 -0.24 0.02 0.01 -0.22 14 6 0.07 0.05 -0.04 0.13 -0.02 0.02 -0.09 -0.06 0.06 15 6 0.17 0.14 -0.17 0.27 -0.14 0.03 -0.05 -0.04 0.01 16 1 0.20 0.31 -0.17 0.32 -0.08 0.07 0.10 -0.32 0.19 17 1 0.24 0.07 -0.31 0.40 -0.16 0.07 -0.38 0.07 0.07 18 1 0.14 0.12 -0.13 0.23 -0.27 -0.02 0.16 0.14 -0.24 19 1 0.06 0.04 -0.01 0.14 0.09 0.11 -0.17 -0.15 0.19 20 1 -0.12 -0.07 0.20 -0.07 0.13 0.04 -0.23 -0.14 0.24 21 1 -0.18 -0.05 0.31 -0.09 0.07 -0.12 -0.05 -0.08 0.15 22 1 -0.22 -0.23 0.14 -0.14 0.13 -0.10 -0.31 -0.05 0.01 4 5 6 A A A Frequencies -- 163.0871 174.5726 181.3796 Red. masses -- 1.5362 2.1778 1.2228 Frc consts -- 0.0241 0.0391 0.0237 IR Inten -- 0.0884 0.2816 0.5095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.01 -0.04 0.00 0.01 0.01 0.03 -0.02 2 6 -0.03 -0.01 -0.02 0.02 0.01 -0.03 -0.01 -0.02 0.02 3 6 -0.01 0.02 -0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.00 4 6 -0.02 0.06 0.05 0.00 0.04 0.12 0.00 0.01 0.04 5 6 -0.01 0.07 0.06 -0.00 0.05 0.15 -0.00 0.01 0.05 6 6 -0.01 0.07 0.06 -0.01 0.05 0.15 0.00 0.01 0.05 7 6 -0.00 0.03 -0.01 -0.00 -0.01 -0.02 0.00 -0.01 -0.01 8 6 -0.00 -0.00 -0.08 0.01 -0.06 -0.14 0.01 -0.03 -0.04 9 1 0.01 -0.04 -0.15 0.02 -0.12 -0.30 0.01 -0.04 -0.09 10 1 0.00 0.02 -0.03 -0.00 -0.04 -0.07 0.00 -0.02 -0.02 11 1 -0.01 0.08 0.09 -0.01 0.07 0.22 0.00 0.02 0.06 12 35 0.03 -0.02 -0.01 -0.01 -0.01 -0.03 -0.01 -0.00 -0.01 13 1 -0.03 0.07 0.07 0.01 0.05 0.15 0.00 0.01 0.06 14 6 -0.03 -0.02 0.01 0.04 0.02 -0.03 -0.02 -0.03 0.04 15 6 -0.00 -0.06 0.01 0.01 -0.02 0.01 0.02 0.05 -0.04 16 1 -0.16 0.40 -0.21 0.11 -0.39 0.16 0.09 0.03 0.02 17 1 0.52 -0.24 -0.11 -0.34 0.13 0.17 -0.09 0.05 -0.11 18 1 -0.30 -0.35 0.34 0.21 0.16 -0.22 0.10 0.13 -0.11 19 1 -0.03 -0.01 0.02 0.05 0.03 -0.02 -0.04 -0.06 0.07 20 1 -0.07 -0.04 0.05 0.08 0.16 -0.14 -0.21 -0.24 0.33 21 1 -0.03 -0.03 0.02 -0.28 0.10 0.16 0.45 -0.16 -0.31 22 1 -0.09 -0.02 -0.01 0.02 -0.27 0.06 -0.15 0.54 -0.16 7 8 9 A A A Frequencies -- 244.4123 255.4891 275.0246 Red. masses -- 3.0256 2.1626 3.4412 Frc consts -- 0.1065 0.0832 0.1534 IR Inten -- 0.7558 1.7386 0.1642 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.16 -0.01 0.03 0.06 -0.10 0.18 -0.09 0.06 2 6 -0.01 0.01 -0.04 -0.07 -0.06 0.06 0.08 0.06 0.02 3 6 -0.02 0.10 0.05 -0.04 -0.02 0.03 0.10 0.09 -0.10 4 6 -0.03 0.13 0.10 -0.06 0.03 0.01 0.12 -0.00 -0.10 5 6 -0.04 0.07 0.02 -0.04 0.06 -0.01 0.05 -0.07 0.00 6 6 -0.06 0.03 -0.10 -0.00 0.06 -0.02 -0.03 -0.04 0.10 7 6 -0.06 0.06 -0.04 0.03 0.02 -0.01 -0.08 0.01 -0.02 8 6 -0.05 0.11 0.05 0.01 -0.02 0.02 -0.01 0.07 -0.14 9 1 -0.06 0.14 0.07 0.03 -0.05 0.02 -0.06 0.14 -0.21 10 1 -0.06 0.04 -0.08 0.08 0.01 -0.02 -0.18 0.01 -0.00 11 1 -0.05 -0.02 -0.22 0.02 0.09 -0.03 -0.07 -0.05 0.23 12 35 -0.01 -0.02 0.00 0.02 -0.01 0.01 -0.06 -0.00 -0.00 13 1 -0.03 0.15 0.14 -0.10 0.03 0.01 0.22 -0.01 -0.13 14 6 0.01 0.01 -0.04 -0.10 -0.11 0.14 -0.05 -0.06 0.15 15 6 0.17 -0.15 -0.02 0.08 0.04 -0.08 0.01 0.07 0.03 16 1 0.31 -0.30 0.13 0.27 0.18 0.05 0.03 0.29 0.01 17 1 0.11 -0.09 0.12 -0.01 -0.02 -0.33 0.09 -0.02 -0.16 18 1 0.23 -0.21 -0.25 0.18 0.13 -0.21 -0.02 0.07 0.10 19 1 0.01 0.07 0.03 -0.14 -0.14 0.21 -0.15 -0.21 0.27 20 1 0.01 -0.35 -0.04 0.21 0.28 -0.38 0.19 -0.14 -0.13 21 1 0.30 -0.19 0.05 -0.29 0.12 -0.15 0.16 -0.05 0.20 22 1 0.13 -0.11 0.00 0.28 -0.08 0.06 0.28 -0.25 0.14 10 11 12 A A A Frequencies -- 299.6981 342.2412 439.1541 Red. masses -- 6.1923 3.9845 3.2815 Frc consts -- 0.3277 0.2750 0.3729 IR Inten -- 1.6997 0.3374 2.6406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.03 0.16 -0.09 0.03 0.02 -0.03 -0.01 2 6 -0.04 0.00 -0.05 -0.05 -0.01 0.12 0.09 -0.06 -0.05 3 6 -0.03 0.01 0.01 -0.11 -0.09 0.06 0.03 -0.08 -0.11 4 6 0.07 -0.09 0.14 -0.13 -0.08 -0.13 -0.04 0.09 0.13 5 6 0.06 -0.17 0.10 -0.09 0.04 -0.07 -0.04 0.01 -0.13 6 6 -0.12 -0.23 0.03 -0.13 0.09 0.08 -0.08 0.00 -0.14 7 6 -0.25 -0.09 0.04 -0.08 -0.04 -0.05 -0.07 0.07 0.19 8 6 -0.19 0.02 0.05 -0.12 -0.14 -0.07 -0.05 -0.07 -0.08 9 1 -0.25 0.12 0.03 -0.10 -0.18 -0.11 -0.07 -0.04 -0.12 10 1 -0.35 -0.09 0.03 0.01 -0.05 -0.08 -0.03 0.19 0.49 11 1 -0.21 -0.42 -0.00 -0.13 0.16 0.24 -0.07 -0.02 -0.20 12 35 0.11 0.11 -0.04 0.07 0.03 -0.00 0.01 0.00 0.00 13 1 0.16 -0.07 0.18 -0.25 -0.12 -0.22 -0.13 0.20 0.39 14 6 -0.10 -0.07 0.04 0.06 0.11 -0.01 0.15 -0.08 0.05 15 6 0.03 -0.06 -0.06 0.01 0.06 0.08 -0.01 0.08 0.06 16 1 0.15 0.03 0.02 -0.03 -0.02 0.06 -0.15 0.08 -0.06 17 1 0.05 -0.09 -0.16 0.01 0.10 0.17 -0.13 0.08 -0.04 18 1 0.06 -0.08 -0.15 0.00 0.05 0.09 0.02 0.28 0.24 19 1 -0.16 -0.12 0.15 0.14 0.21 -0.13 0.13 -0.12 0.07 20 1 -0.04 0.05 -0.04 0.10 -0.26 -0.13 0.02 0.00 0.03 21 1 -0.13 0.02 -0.02 0.31 -0.13 0.00 -0.01 -0.02 0.01 22 1 -0.08 -0.04 -0.04 0.34 -0.01 0.13 -0.03 -0.06 -0.04 13 14 15 A A A Frequencies -- 467.2471 525.5389 583.8028 Red. masses -- 3.5214 3.7226 3.5535 Frc consts -- 0.4530 0.6058 0.7136 IR Inten -- 1.2047 1.9823 2.3579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.01 0.06 0.14 0.15 0.11 0.11 0.12 2 6 0.13 -0.08 -0.07 0.12 -0.11 0.16 0.17 0.23 -0.16 3 6 0.06 -0.04 -0.02 0.10 0.04 0.13 -0.02 -0.10 -0.02 4 6 -0.01 0.02 -0.09 0.04 0.09 -0.03 -0.07 -0.07 0.02 5 6 -0.04 0.14 0.20 0.00 -0.00 -0.14 -0.03 0.07 0.03 6 6 -0.10 0.05 -0.01 -0.11 0.05 0.03 -0.01 0.05 -0.06 7 6 -0.06 -0.06 -0.14 -0.08 -0.02 -0.00 0.03 -0.01 0.03 8 6 -0.06 0.05 0.16 -0.03 -0.00 -0.04 -0.05 -0.13 0.04 9 1 -0.11 0.16 0.27 -0.09 0.06 -0.19 -0.01 -0.18 0.10 10 1 0.01 -0.16 -0.39 -0.05 -0.02 -0.00 0.16 0.01 0.06 11 1 -0.09 -0.01 -0.16 -0.13 0.09 0.17 0.01 0.06 -0.13 12 35 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 13 1 -0.07 -0.07 -0.32 -0.01 0.09 -0.02 -0.18 -0.08 0.00 14 6 0.17 -0.13 0.04 0.02 -0.09 -0.10 -0.14 -0.01 0.03 15 6 -0.02 0.05 0.03 -0.05 -0.14 -0.15 -0.03 -0.06 -0.07 16 1 -0.18 0.08 -0.11 -0.03 -0.18 -0.13 0.16 0.05 0.07 17 1 -0.14 0.04 -0.09 -0.03 -0.13 -0.09 0.06 -0.11 -0.14 18 1 0.00 0.26 0.25 -0.06 -0.19 -0.18 -0.01 -0.17 -0.24 19 1 0.13 -0.19 0.07 0.05 -0.15 -0.24 -0.23 -0.18 0.11 20 1 0.01 0.10 0.12 0.16 0.39 0.33 0.01 -0.02 0.22 21 1 -0.09 0.01 -0.01 -0.16 0.13 -0.07 0.25 0.17 0.46 22 1 -0.14 -0.03 -0.09 -0.03 0.25 0.09 -0.12 -0.13 0.00 16 17 18 A A A Frequencies -- 618.9206 674.1770 715.4347 Red. masses -- 4.2296 6.7372 1.9307 Frc consts -- 0.9546 1.8042 0.5822 IR Inten -- 0.9871 9.3624 24.2864 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.11 0.02 0.01 0.04 -0.02 -0.02 -0.03 2 6 -0.08 -0.07 0.19 0.00 -0.07 0.06 0.02 0.01 -0.03 3 6 0.03 -0.07 -0.24 -0.10 -0.06 0.03 -0.01 0.07 0.17 4 6 0.01 0.00 -0.10 0.07 -0.29 0.10 0.01 -0.02 -0.08 5 6 -0.03 0.10 0.28 0.26 0.05 0.03 -0.01 0.03 0.07 6 6 -0.00 -0.08 -0.14 0.15 0.11 -0.06 -0.00 -0.03 -0.06 7 6 -0.01 0.01 0.11 -0.06 0.43 -0.16 -0.01 0.05 0.14 8 6 0.03 -0.00 -0.06 -0.25 0.03 -0.04 0.01 -0.03 -0.07 9 1 -0.00 0.13 0.16 -0.12 -0.16 0.04 0.04 -0.23 -0.59 10 1 -0.06 0.08 0.28 0.01 0.44 -0.14 0.00 -0.07 -0.15 11 1 0.02 -0.19 -0.45 -0.03 -0.23 0.02 0.02 -0.17 -0.45 12 35 0.00 0.00 -0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 13 1 0.04 0.02 -0.06 0.01 -0.31 0.06 0.02 -0.17 -0.45 14 6 -0.04 0.08 -0.06 0.06 -0.04 -0.01 0.00 -0.02 0.01 15 6 -0.02 -0.03 -0.05 -0.01 -0.03 -0.02 0.01 0.00 0.01 16 1 0.01 -0.11 -0.00 -0.09 -0.04 -0.09 0.00 0.03 0.01 17 1 0.08 -0.00 0.12 -0.06 -0.02 -0.04 -0.01 -0.01 -0.03 18 1 -0.07 -0.20 -0.14 -0.01 0.04 0.05 0.02 0.04 0.03 19 1 -0.02 0.05 -0.14 0.08 -0.04 -0.04 0.02 0.02 0.00 20 1 0.12 0.08 -0.05 0.06 0.08 0.04 -0.02 0.00 0.03 21 1 0.03 0.01 -0.10 -0.04 -0.01 -0.08 -0.04 -0.01 -0.01 22 1 0.30 0.20 0.24 0.07 0.09 0.06 -0.09 -0.03 -0.07 19 20 21 A A A Frequencies -- 771.8565 800.5401 846.8899 Red. masses -- 5.1933 1.5205 1.1317 Frc consts -- 1.8229 0.5741 0.4782 IR Inten -- 30.0955 25.7788 16.7018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 -0.11 -0.01 -0.01 -0.02 -0.01 -0.02 0.01 2 6 -0.01 0.01 0.04 0.02 0.01 -0.01 0.01 0.00 -0.01 3 6 0.20 -0.08 0.05 -0.01 0.05 0.11 -0.01 0.01 0.02 4 6 0.24 0.04 -0.01 -0.01 -0.01 -0.02 -0.02 -0.00 0.02 5 6 0.25 0.16 -0.03 -0.01 0.03 0.08 -0.02 -0.01 0.00 6 6 -0.16 0.13 -0.07 0.01 -0.05 -0.10 0.01 -0.01 -0.02 7 6 -0.04 -0.10 0.03 0.00 -0.02 -0.05 0.01 -0.01 -0.01 8 6 -0.09 -0.19 0.05 0.01 -0.02 -0.09 -0.00 -0.01 0.00 9 1 -0.18 -0.02 0.07 -0.01 0.14 0.32 0.00 -0.03 -0.01 10 1 0.30 -0.05 0.13 -0.06 0.26 0.65 0.00 0.03 0.09 11 1 -0.22 0.06 0.02 -0.02 0.19 0.47 0.01 0.06 0.09 12 35 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 0.08 0.05 0.03 0.01 -0.06 -0.16 -0.01 -0.06 -0.12 14 6 -0.13 0.10 -0.02 0.00 -0.02 0.01 0.04 0.04 -0.06 15 6 0.01 0.09 0.07 0.00 -0.01 0.01 0.02 0.03 -0.02 16 1 0.20 0.05 0.23 0.01 0.04 0.01 -0.13 -0.17 -0.11 17 1 0.22 0.08 0.22 -0.04 -0.03 -0.07 0.10 0.10 0.27 18 1 -0.04 -0.20 -0.17 0.03 0.05 0.01 -0.07 -0.08 0.05 19 1 -0.16 0.04 -0.02 0.08 0.09 -0.09 -0.40 -0.49 0.57 20 1 -0.09 -0.07 -0.14 -0.02 0.00 0.04 0.06 0.07 -0.06 21 1 -0.14 -0.10 -0.19 -0.02 0.01 0.03 -0.07 -0.05 -0.16 22 1 -0.08 -0.04 -0.11 -0.08 -0.05 -0.06 0.08 0.11 0.06 22 23 24 A A A Frequencies -- 917.8423 919.8811 924.1091 Red. masses -- 1.5911 1.4178 1.5603 Frc consts -- 0.7897 0.7068 0.7851 IR Inten -- 4.2409 5.4858 9.3234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.04 0.01 -0.02 -0.01 -0.02 0.02 -0.00 2 6 -0.09 0.03 -0.01 0.03 -0.01 0.00 -0.04 0.04 -0.01 3 6 -0.01 -0.00 -0.04 0.00 0.00 0.03 -0.01 0.04 0.08 4 6 0.04 0.02 0.02 -0.01 -0.06 -0.12 0.03 -0.04 -0.10 5 6 0.06 0.03 0.01 -0.03 0.01 0.06 0.03 0.02 0.01 6 6 -0.02 -0.01 -0.09 0.01 -0.03 -0.06 -0.02 0.03 0.05 7 6 0.01 -0.04 0.02 -0.00 0.03 0.01 0.01 -0.03 0.02 8 6 -0.01 0.01 0.09 -0.00 0.03 0.05 -0.00 -0.05 -0.07 9 1 0.02 -0.20 -0.43 0.03 -0.13 -0.35 -0.03 0.13 0.37 10 1 0.08 -0.06 -0.02 -0.02 -0.03 -0.12 0.05 -0.02 0.03 11 1 -0.06 0.18 0.44 -0.01 0.14 0.36 0.01 -0.13 -0.36 12 35 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.07 -0.04 -0.13 -0.07 0.28 0.71 0.01 0.22 0.53 14 6 0.05 0.01 0.04 -0.02 -0.00 -0.01 0.05 0.01 0.02 15 6 0.00 -0.08 -0.06 0.00 0.03 0.02 0.01 -0.07 -0.06 16 1 -0.20 -0.06 -0.23 0.06 0.01 0.07 -0.20 -0.08 -0.23 17 1 -0.20 -0.06 -0.16 0.07 0.03 0.07 -0.18 -0.03 -0.10 18 1 0.02 0.15 0.16 -0.01 -0.05 -0.04 0.02 0.14 0.18 19 1 0.06 0.15 0.15 -0.03 -0.07 -0.04 -0.02 0.04 0.26 20 1 -0.09 -0.18 -0.21 0.04 0.07 0.09 -0.06 -0.10 -0.13 21 1 0.19 0.02 0.10 -0.08 -0.01 -0.04 0.10 0.01 0.05 22 1 0.20 0.02 0.16 -0.08 -0.00 -0.07 0.08 -0.00 0.06 25 26 27 A A A Frequencies -- 988.8908 1016.4267 1053.3696 Red. masses -- 1.3391 6.0061 1.5549 Frc consts -- 0.7716 3.6559 1.0165 IR Inten -- 0.1894 4.7874 10.8186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.00 -0.01 0.00 0.10 -0.08 0.06 2 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.05 0.01 -0.06 3 6 0.00 -0.00 -0.01 0.02 0.00 0.00 -0.04 0.03 -0.04 4 6 0.00 -0.01 -0.02 0.03 0.36 -0.14 0.00 -0.01 0.01 5 6 0.00 0.00 -0.00 -0.06 -0.05 0.02 0.04 0.02 -0.01 6 6 -0.01 0.03 0.07 0.31 -0.14 0.07 0.01 0.02 -0.01 7 6 0.01 -0.05 -0.12 0.01 0.06 -0.02 0.01 -0.05 0.02 8 6 -0.00 0.03 0.08 -0.34 -0.22 0.07 -0.02 -0.01 0.00 9 1 0.03 -0.19 -0.47 -0.32 -0.29 0.06 -0.04 0.02 0.00 10 1 -0.04 0.27 0.68 0.13 0.05 -0.01 0.06 -0.06 0.01 11 1 0.02 -0.15 -0.39 0.34 -0.13 0.07 0.03 0.07 -0.01 12 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.01 0.03 0.07 0.17 0.38 -0.14 0.04 -0.02 -0.02 14 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.08 0.02 -0.04 15 6 0.00 0.00 0.00 0.00 -0.01 -0.00 0.07 -0.03 0.04 16 1 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.13 0.04 -0.13 17 1 0.00 0.00 0.00 -0.03 -0.02 -0.04 -0.18 -0.00 -0.09 18 1 -0.00 0.00 0.00 0.01 0.03 0.02 0.11 0.26 0.28 19 1 0.00 0.01 -0.01 0.02 0.05 -0.01 -0.04 0.28 0.10 20 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.28 0.40 0.39 21 1 -0.01 -0.00 -0.01 -0.02 -0.02 -0.05 -0.32 -0.06 -0.23 22 1 0.01 0.01 0.01 0.01 0.02 0.01 -0.14 0.17 -0.10 28 29 30 A A A Frequencies -- 1066.3390 1070.3534 1074.6184 Red. masses -- 1.5999 1.7203 2.4759 Frc consts -- 1.0719 1.1612 1.6846 IR Inten -- 4.6235 0.6348 11.6725 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.01 0.09 0.09 -0.06 0.04 -0.07 -0.15 2 6 -0.04 -0.04 -0.03 -0.10 -0.10 0.04 0.04 0.07 0.17 3 6 -0.02 0.00 0.01 -0.03 -0.00 0.00 0.06 -0.04 -0.04 4 6 0.00 0.02 -0.01 0.00 0.03 -0.01 0.01 -0.01 0.02 5 6 0.03 0.02 -0.01 0.05 0.03 -0.01 -0.08 -0.05 0.02 6 6 0.01 -0.01 0.00 -0.00 -0.02 0.01 -0.03 0.01 -0.01 7 6 -0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.06 -0.02 8 6 -0.00 0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.02 9 1 0.00 -0.00 0.02 0.04 -0.05 0.01 0.03 -0.06 -0.05 10 1 -0.03 -0.01 0.00 -0.05 -0.01 0.00 0.08 0.07 -0.02 11 1 -0.01 -0.05 0.02 -0.05 -0.11 0.04 -0.02 0.03 -0.01 12 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 -0.03 0.01 -0.02 -0.03 0.04 -0.01 0.08 -0.05 -0.06 14 6 -0.08 -0.10 0.05 0.01 0.02 -0.11 0.02 0.11 0.13 15 6 0.09 0.10 -0.07 0.00 -0.01 0.07 -0.02 -0.06 -0.12 16 1 -0.22 -0.41 -0.23 0.08 0.18 0.10 -0.21 -0.19 -0.26 17 1 0.12 0.30 0.56 -0.03 -0.07 -0.16 -0.10 0.01 0.02 18 1 -0.15 -0.13 0.23 0.11 0.15 0.02 -0.09 -0.09 -0.00 19 1 0.08 0.09 -0.20 -0.21 -0.22 0.23 0.01 0.22 0.27 20 1 -0.04 -0.04 0.10 -0.08 -0.09 0.26 -0.00 0.03 0.27 21 1 0.11 0.11 0.24 0.16 0.23 0.50 -0.19 0.05 0.11 22 1 -0.08 -0.13 -0.06 -0.27 -0.34 -0.23 -0.43 -0.26 -0.40 31 32 33 A A A Frequencies -- 1091.3180 1115.8047 1146.3031 Red. masses -- 2.2732 1.6113 2.2982 Frc consts -- 1.5951 1.1819 1.7793 IR Inten -- 18.3463 1.3429 3.7469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.04 0.01 0.02 -0.01 -0.06 0.04 -0.01 2 6 -0.03 -0.03 -0.05 -0.02 -0.03 0.02 0.06 0.00 0.05 3 6 0.02 0.00 0.01 -0.02 0.06 -0.02 0.17 -0.09 0.03 4 6 0.09 0.02 -0.01 0.05 -0.08 0.03 -0.01 -0.04 0.02 5 6 -0.14 -0.13 0.04 -0.07 -0.04 0.01 -0.09 -0.03 0.01 6 6 -0.15 0.03 -0.02 0.04 0.08 -0.03 0.05 0.01 -0.00 7 6 0.05 0.13 -0.05 0.03 -0.08 0.03 -0.03 0.05 -0.02 8 6 0.04 -0.07 0.03 -0.11 0.02 -0.02 -0.00 0.02 -0.01 9 1 0.23 -0.34 0.16 -0.30 0.30 -0.14 -0.17 0.27 -0.13 10 1 0.45 0.16 -0.04 0.26 -0.07 0.05 -0.21 0.04 -0.03 11 1 -0.24 -0.10 0.02 0.30 0.55 -0.20 0.15 0.19 -0.07 12 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.58 0.04 0.02 0.42 -0.07 0.06 -0.31 -0.07 -0.02 14 6 -0.05 -0.03 -0.05 0.03 -0.02 -0.01 -0.15 0.01 -0.10 15 6 0.04 0.01 0.04 -0.01 0.02 0.01 0.11 -0.04 0.05 16 1 -0.01 0.03 -0.00 0.04 -0.00 0.05 -0.13 0.06 -0.16 17 1 -0.03 0.02 0.01 0.06 0.00 0.03 -0.21 0.02 -0.04 18 1 0.05 0.12 0.13 -0.02 -0.05 -0.06 0.15 0.34 0.40 19 1 -0.04 0.02 -0.04 0.02 -0.09 -0.05 -0.15 0.08 -0.02 20 1 0.01 0.01 -0.02 -0.04 -0.05 0.03 -0.14 -0.19 -0.22 21 1 0.06 0.01 0.02 0.05 0.05 0.11 0.11 0.01 0.02 22 1 0.08 0.04 0.08 -0.03 -0.08 -0.02 0.07 -0.06 0.07 34 35 36 A A A Frequencies -- 1195.3493 1246.7928 1289.7259 Red. masses -- 1.1475 2.3726 3.4439 Frc consts -- 0.9660 2.1730 3.3752 IR Inten -- 0.1412 8.1560 0.4689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.02 -0.05 0.00 0.01 -0.00 2 6 0.00 0.00 0.00 0.16 0.07 0.15 -0.04 -0.02 0.00 3 6 0.00 -0.01 0.00 -0.15 0.10 -0.07 0.13 0.24 -0.08 4 6 -0.03 -0.00 -0.00 -0.04 -0.00 0.00 -0.15 -0.01 -0.00 5 6 -0.01 0.01 -0.00 0.06 0.03 -0.01 0.11 -0.21 0.09 6 6 -0.01 -0.04 0.02 -0.00 0.01 -0.00 0.03 0.12 -0.04 7 6 0.08 -0.00 0.00 0.01 -0.06 0.03 -0.14 -0.00 -0.01 8 6 -0.03 0.04 -0.02 -0.02 0.00 0.01 0.04 -0.11 0.05 9 1 -0.27 0.40 -0.18 0.14 -0.25 0.08 0.08 -0.17 0.07 10 1 0.67 0.03 0.03 0.16 -0.06 0.03 0.50 0.03 0.02 11 1 -0.21 -0.40 0.15 -0.08 -0.13 0.05 0.04 0.14 -0.05 12 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 -0.21 -0.01 -0.01 0.26 0.01 -0.01 -0.67 -0.03 -0.02 14 6 -0.00 0.00 -0.00 -0.05 -0.01 -0.04 0.02 -0.02 -0.01 15 6 -0.00 -0.00 -0.00 0.08 -0.04 0.03 -0.01 0.01 0.00 16 1 0.00 0.00 0.00 -0.08 0.02 -0.12 0.02 -0.00 0.03 17 1 -0.00 -0.00 -0.00 -0.14 0.01 -0.02 0.03 -0.01 0.00 18 1 0.00 0.00 0.00 0.10 0.18 0.24 -0.00 -0.01 -0.04 19 1 -0.01 -0.00 0.01 -0.07 -0.48 -0.47 0.04 0.03 -0.03 20 1 -0.00 -0.01 -0.00 -0.09 -0.12 -0.15 -0.02 -0.01 0.02 21 1 -0.00 -0.00 -0.01 -0.02 -0.03 -0.05 0.01 0.02 0.04 22 1 -0.00 -0.01 -0.00 -0.04 -0.05 -0.04 0.02 -0.01 0.01 37 38 39 A A A Frequencies -- 1334.6524 1385.9974 1415.6150 Red. masses -- 1.5815 1.4911 1.2345 Frc consts -- 1.6598 1.6877 1.4576 IR Inten -- 1.7650 14.9529 1.7804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.05 0.02 -0.02 -0.07 -0.07 -0.10 2 6 0.01 -0.01 -0.01 0.13 -0.08 0.03 -0.01 0.02 0.01 3 6 0.03 0.00 0.00 -0.03 0.05 -0.02 0.02 -0.00 -0.00 4 6 -0.13 -0.01 -0.00 -0.02 -0.02 0.01 0.00 -0.01 0.00 5 6 0.01 0.01 -0.00 0.00 0.03 -0.01 -0.01 0.01 -0.00 6 6 0.08 0.10 -0.03 0.01 -0.01 0.01 0.01 0.01 -0.00 7 6 -0.06 -0.01 -0.00 0.01 -0.03 0.01 0.00 0.00 0.00 8 6 0.07 -0.09 0.04 -0.03 0.03 -0.01 -0.00 -0.01 0.00 9 1 -0.22 0.35 -0.15 0.11 -0.19 0.07 -0.02 0.02 -0.02 10 1 -0.24 -0.02 -0.01 0.10 -0.03 0.02 -0.03 -0.00 -0.00 11 1 -0.21 -0.42 0.16 -0.00 -0.03 0.01 -0.02 -0.04 0.02 12 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.66 0.02 0.03 0.07 -0.02 0.01 -0.01 -0.01 -0.00 14 6 -0.01 0.00 -0.00 -0.04 -0.03 -0.05 0.01 0.00 0.01 15 6 -0.00 0.00 -0.00 -0.05 -0.00 -0.03 -0.00 -0.02 -0.02 16 1 -0.00 -0.00 0.00 0.17 0.08 0.15 0.05 0.06 0.02 17 1 0.01 0.00 0.01 0.14 0.04 0.20 -0.00 0.02 0.08 18 1 -0.00 -0.00 -0.01 -0.01 0.12 0.06 0.01 0.07 0.07 19 1 0.00 0.09 0.07 0.02 0.64 0.52 -0.01 -0.11 -0.09 20 1 -0.01 -0.03 -0.01 -0.03 0.03 -0.01 0.10 0.37 0.36 21 1 0.00 -0.00 -0.02 0.18 -0.03 0.02 0.20 0.07 0.53 22 1 0.00 -0.02 0.01 0.12 -0.09 0.08 0.42 0.34 0.19 40 41 42 A A A Frequencies -- 1417.6680 1440.4812 1478.5411 Red. masses -- 1.2762 2.8517 1.0490 Frc consts -- 1.5112 3.4864 1.3511 IR Inten -- 2.0171 12.1623 9.4995 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.03 -0.01 -0.01 0.02 0.03 -0.04 2 6 -0.04 0.02 -0.01 0.08 -0.00 0.01 0.01 0.01 -0.01 3 6 0.00 -0.02 0.01 -0.17 -0.15 0.04 -0.01 0.00 0.00 4 6 0.00 0.01 -0.00 -0.06 0.13 -0.05 0.00 0.00 -0.00 5 6 0.01 -0.01 0.01 0.19 -0.13 0.06 0.00 -0.00 0.00 6 6 -0.01 0.00 -0.00 -0.09 -0.04 0.01 -0.01 -0.00 0.00 7 6 -0.00 0.01 -0.00 -0.04 0.07 -0.03 0.01 0.00 -0.00 8 6 0.01 -0.01 0.00 0.10 -0.01 0.01 0.00 -0.01 0.00 9 1 -0.03 0.06 -0.02 -0.19 0.45 -0.20 -0.01 0.02 0.00 10 1 -0.02 0.01 -0.01 0.17 0.10 -0.03 -0.03 0.00 -0.00 11 1 0.01 0.03 -0.01 0.24 0.55 -0.20 -0.00 0.01 -0.00 12 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.01 0.01 -0.01 0.15 0.16 -0.05 -0.01 0.00 -0.00 14 6 0.02 0.01 0.03 -0.03 0.01 -0.01 -0.00 -0.00 -0.00 15 6 -0.05 -0.08 -0.10 0.01 0.00 0.01 0.00 0.00 -0.00 16 1 0.35 0.38 0.19 -0.05 0.01 -0.05 0.02 -0.00 0.02 17 1 0.11 0.12 0.55 -0.01 0.01 0.01 -0.03 0.00 -0.01 18 1 0.06 0.41 0.28 0.02 -0.02 -0.05 -0.02 -0.02 0.03 19 1 0.01 -0.15 -0.12 -0.03 0.11 0.12 -0.00 0.01 0.02 20 1 -0.01 -0.07 -0.06 0.03 0.10 0.02 -0.32 -0.40 0.49 21 1 -0.10 -0.00 -0.08 0.12 -0.03 0.04 -0.47 0.09 -0.14 22 1 -0.11 -0.01 -0.06 0.06 -0.00 0.04 0.41 -0.12 0.23 43 44 45 A A A Frequencies -- 1485.9632 1487.0177 1495.6294 Red. masses -- 1.0514 1.0647 1.1043 Frc consts -- 1.3679 1.3871 1.4554 IR Inten -- 3.4569 1.2622 5.4123 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 0.02 -0.02 0.00 0.03 -0.02 0.01 2 6 0.00 0.02 0.01 -0.00 0.02 0.02 0.01 -0.02 -0.01 3 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.02 -0.01 0.01 4 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.03 -0.00 0.00 5 6 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 0.02 -0.01 6 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.01 7 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.01 -0.00 8 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.01 9 1 0.00 0.00 0.00 -0.00 0.01 -0.00 0.08 -0.07 0.04 10 1 0.00 0.00 -0.00 0.02 0.01 -0.00 0.16 0.00 0.01 11 1 0.00 0.00 -0.00 0.01 0.03 -0.01 0.05 0.04 -0.01 12 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.00 0.00 0.01 0.02 0.00 -0.01 0.11 0.00 0.01 14 6 -0.01 -0.02 -0.00 0.00 -0.01 -0.02 -0.00 -0.01 -0.01 15 6 -0.04 -0.00 0.03 -0.02 0.04 -0.03 0.02 -0.01 0.01 16 1 -0.28 -0.17 -0.17 0.29 -0.44 0.31 -0.06 0.34 -0.11 17 1 0.58 -0.15 0.06 0.12 -0.12 -0.30 -0.29 0.14 0.17 18 1 0.34 0.43 -0.30 -0.20 0.05 0.45 -0.02 -0.22 -0.18 19 1 0.01 0.04 -0.01 -0.00 0.02 0.04 0.01 0.08 0.07 20 1 -0.04 -0.11 -0.07 -0.02 -0.13 -0.17 -0.05 -0.24 -0.23 21 1 -0.17 0.07 0.12 -0.21 0.10 0.19 -0.32 0.16 0.31 22 1 -0.02 0.20 -0.03 -0.09 0.31 -0.08 -0.08 0.47 -0.08 46 47 48 A A A Frequencies -- 1509.1299 1592.8484 1627.2763 Red. masses -- 2.0370 5.3314 5.7188 Frc consts -- 2.7333 7.9697 8.9224 IR Inten -- 24.1497 47.4369 22.1816 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.02 0.02 0.03 -0.01 -0.01 0.03 -0.00 0.02 3 6 -0.10 0.07 -0.03 -0.15 -0.21 0.07 -0.18 0.12 -0.06 4 6 0.10 0.02 -0.00 0.20 0.09 -0.03 0.27 -0.06 0.04 5 6 -0.01 -0.10 0.04 -0.08 -0.15 0.06 -0.17 0.18 -0.08 6 6 -0.05 0.09 -0.04 0.20 0.29 -0.10 0.08 -0.12 0.05 7 6 0.17 0.01 0.01 -0.21 -0.14 0.04 -0.27 0.09 -0.05 8 6 -0.03 -0.08 0.03 0.03 0.18 -0.07 0.24 -0.23 0.11 9 1 -0.26 0.23 -0.11 0.27 -0.16 0.09 -0.20 0.43 -0.19 10 1 -0.57 -0.03 -0.02 0.29 -0.14 0.07 0.33 0.13 -0.03 11 1 -0.21 -0.16 0.05 -0.22 -0.45 0.17 0.19 0.05 -0.01 12 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.40 0.00 -0.02 -0.31 0.07 -0.04 -0.36 -0.09 0.02 14 6 -0.00 -0.03 -0.02 -0.01 0.03 0.01 0.00 -0.02 -0.02 15 6 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 16 1 -0.01 0.13 -0.03 -0.00 -0.04 0.00 0.01 0.01 0.01 17 1 -0.11 0.06 0.06 0.02 -0.01 -0.02 0.00 0.01 0.01 18 1 -0.02 -0.11 -0.08 0.00 0.03 0.03 -0.00 -0.01 -0.01 19 1 0.02 0.13 0.10 -0.03 -0.02 0.01 0.01 0.05 0.05 20 1 -0.01 -0.09 -0.17 -0.01 -0.02 0.02 -0.00 -0.02 -0.03 21 1 -0.10 0.07 0.15 -0.03 0.00 -0.02 -0.00 0.00 0.00 22 1 -0.08 0.22 -0.06 0.02 -0.00 0.01 -0.02 0.00 -0.01 49 50 51 A A A Frequencies -- 1709.5839 3012.7129 3015.1353 Red. masses -- 6.5614 1.0407 1.0366 Frc consts -- 11.2986 5.5654 5.5524 IR Inten -- 0.3660 29.6068 29.3957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.02 0.00 0.00 0.00 -0.01 -0.03 -0.04 2 6 -0.16 0.42 0.21 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.03 -0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.00 10 1 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 35 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.01 0.00 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 0.11 -0.41 -0.25 -0.00 0.00 -0.00 0.00 0.00 0.00 15 6 -0.00 0.05 0.04 -0.00 -0.05 -0.03 -0.00 -0.00 -0.00 16 1 0.08 0.22 0.07 -0.39 0.06 0.45 -0.01 0.00 0.01 17 1 -0.05 0.10 0.18 0.18 0.66 -0.25 0.00 0.02 -0.01 18 1 -0.03 -0.17 -0.15 0.27 -0.15 0.11 0.01 -0.01 0.00 19 1 0.20 0.24 0.34 0.03 -0.01 0.01 -0.02 0.01 -0.01 20 1 0.04 0.12 0.14 -0.01 0.01 -0.00 0.36 -0.21 0.07 21 1 -0.00 -0.08 -0.20 -0.00 -0.01 0.00 0.13 0.57 -0.18 22 1 -0.08 -0.18 -0.05 0.01 -0.00 -0.01 -0.35 0.03 0.57 52 53 54 A A A Frequencies -- 3048.5591 3057.4242 3097.1626 Red. masses -- 1.0984 1.0994 1.1001 Frc consts -- 6.0145 6.0551 6.2176 IR Inten -- 18.3152 13.5809 21.1285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.04 -0.05 0.06 -0.07 0.06 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.00 10 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 35 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 15 6 -0.05 -0.04 0.06 0.00 0.00 -0.00 -0.01 0.00 -0.00 16 1 0.49 -0.11 -0.57 -0.02 0.00 0.02 0.01 -0.00 -0.01 17 1 0.15 0.59 -0.20 -0.01 -0.02 0.01 -0.00 -0.01 0.00 18 1 -0.06 0.01 -0.01 0.00 -0.00 -0.00 0.07 -0.04 0.03 19 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.17 0.07 -0.06 20 1 0.00 -0.00 0.00 0.00 -0.02 0.02 0.76 -0.43 0.15 21 1 0.01 0.03 -0.01 0.14 0.69 -0.20 -0.08 -0.26 0.08 22 1 0.01 -0.00 -0.02 0.35 -0.05 -0.57 0.14 -0.00 -0.25 55 56 57 A A A Frequencies -- 3106.0527 3123.0813 3166.3532 Red. masses -- 1.0924 1.0917 1.0868 Frc consts -- 6.2092 6.2739 6.4197 IR Inten -- 1.6577 45.7394 4.7474 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 7 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.02 8 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.01 9 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.54 -0.33 0.10 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.69 -0.28 11 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.14 -0.07 0.04 12 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 14 6 0.04 -0.02 0.01 -0.06 0.03 -0.02 0.00 -0.00 0.00 15 6 -0.06 0.04 -0.02 -0.04 0.03 -0.01 0.00 -0.00 -0.00 16 1 0.10 -0.01 -0.13 0.10 -0.02 -0.13 -0.00 0.00 0.00 17 1 -0.05 -0.13 0.05 -0.04 -0.12 0.04 -0.00 -0.00 0.00 18 1 0.62 -0.33 0.27 0.47 -0.25 0.20 -0.00 0.00 -0.00 19 1 -0.52 0.21 -0.18 0.69 -0.27 0.25 -0.00 0.00 -0.00 20 1 -0.15 0.08 -0.03 0.09 -0.05 0.02 0.00 -0.00 0.00 21 1 0.01 0.04 -0.01 -0.01 -0.02 0.01 -0.00 -0.01 0.00 22 1 -0.02 -0.00 0.04 0.01 -0.00 -0.02 -0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3181.8186 3197.4752 3202.2100 Red. masses -- 1.0930 1.0911 1.0940 Frc consts -- 6.5195 6.5725 6.6093 IR Inten -- 11.4493 0.3555 2.2063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.08 0.03 0.00 -0.01 0.00 5 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.02 0.01 -0.01 0.01 -0.00 0.00 -0.07 0.04 -0.02 7 6 0.00 -0.05 0.02 -0.00 -0.00 0.00 0.00 0.02 -0.01 8 6 -0.06 -0.03 0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 9 1 0.64 0.38 -0.12 -0.01 -0.01 0.00 -0.07 -0.04 0.01 10 1 -0.02 0.56 -0.23 0.00 -0.00 0.00 0.00 -0.26 0.10 11 1 0.21 -0.10 0.05 -0.10 0.05 -0.02 0.83 -0.40 0.21 12 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 0.03 -0.01 -0.02 0.92 -0.38 -0.00 0.10 -0.04 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 20 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 35 and mass 78.91834 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 210.00441 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1347.887536 4369.029147 5095.851849 X 0.999378 -0.033210 0.011824 Y 0.032840 0.999005 0.030172 Z -0.012814 -0.029765 0.999475 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06426 0.01982 0.01700 Rotational constants (GHZ): 1.33894 0.41308 0.35416 Zero-point vibrational energy 468482.4 (Joules/Mol) 111.96997 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.60 132.68 171.81 234.65 251.17 (Kelvin) 260.96 351.65 367.59 395.70 431.20 492.41 631.84 672.26 756.13 839.96 890.49 969.99 1029.35 1110.53 1151.80 1218.49 1320.57 1323.50 1329.59 1422.79 1462.41 1515.56 1534.22 1540.00 1546.14 1570.16 1605.39 1649.27 1719.84 1793.86 1855.63 1920.27 1994.14 2036.75 2039.71 2072.53 2127.29 2137.97 2139.49 2151.88 2171.30 2291.75 2341.29 2459.71 4334.62 4338.11 4386.20 4398.95 4456.13 4468.92 4493.42 4555.68 4577.93 4600.45 4607.27 Zero-point correction= 0.178436 (Hartree/Particle) Thermal correction to Energy= 0.189657 Thermal correction to Enthalpy= 0.190602 Thermal correction to Gibbs Free Energy= 0.139809 Sum of electronic and zero-point Energies= -2961.753473 Sum of electronic and thermal Energies= -2961.742251 Sum of electronic and thermal Enthalpies= -2961.741307 Sum of electronic and thermal Free Energies= -2961.792099 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.012 41.336 106.901 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.930 Rotational 0.889 2.981 31.773 Vibrational 117.234 35.374 33.198 Vibration 1 0.593 1.984 6.000 Vibration 2 0.602 1.955 3.613 Vibration 3 0.609 1.933 3.110 Vibration 4 0.623 1.888 2.514 Vibration 5 0.627 1.874 2.386 Vibration 6 0.630 1.865 2.314 Vibration 7 0.660 1.772 1.771 Vibration 8 0.666 1.754 1.692 Vibration 9 0.677 1.720 1.564 Vibration 10 0.692 1.674 1.419 Vibration 11 0.721 1.591 1.202 Vibration 12 0.799 1.385 0.829 Vibration 13 0.825 1.323 0.745 Vibration 14 0.880 1.193 0.597 Vibration 15 0.941 1.066 0.478 Vibration 16 0.979 0.992 0.418 Q Log10(Q) Ln(Q) Total Bot 0.492339D-64 -64.307736 -148.074034 Total V=0 0.584558D+18 17.766827 40.909632 Vib (Bot) 0.209891D-78 -78.678006 -181.162803 Vib (Bot) 1 0.752307D+01 0.876395 2.017974 Vib (Bot) 2 0.222877D+01 0.348066 0.801452 Vib (Bot) 3 0.171154D+01 0.233387 0.537392 Vib (Bot) 4 0.123843D+01 0.092871 0.213843 Vib (Bot) 5 0.115265D+01 0.061698 0.142065 Vib (Bot) 6 0.110682D+01 0.044077 0.101491 Vib (Bot) 7 0.800628D+00 -0.096569 -0.222359 Vib (Bot) 8 0.761908D+00 -0.118097 -0.271929 Vib (Bot) 9 0.700892D+00 -0.154349 -0.355401 Vib (Bot) 10 0.634668D+00 -0.197453 -0.454653 Vib (Bot) 11 0.541785D+00 -0.266173 -0.612886 Vib (Bot) 12 0.393910D+00 -0.404603 -0.931633 Vib (Bot) 13 0.361831D+00 -0.441494 -1.016577 Vib (Bot) 14 0.305576D+00 -0.514880 -1.185555 Vib (Bot) 15 0.260021D+00 -0.584991 -1.346992 Vib (Bot) 16 0.236552D+00 -0.626073 -1.441587 Vib (V=0) 0.249205D+04 3.396557 7.820863 Vib (V=0) 1 0.803967D+01 0.905238 2.084388 Vib (V=0) 2 0.278417D+01 0.444696 1.023950 Vib (V=0) 3 0.228308D+01 0.358521 0.825524 Vib (V=0) 4 0.183555D+01 0.263767 0.607347 Vib (V=0) 5 0.175643D+01 0.244630 0.563281 Vib (V=0) 6 0.171452D+01 0.234142 0.539131 Vib (V=0) 7 0.144393D+01 0.159546 0.367369 Vib (V=0) 8 0.141132D+01 0.149626 0.344526 Vib (V=0) 9 0.136096D+01 0.133845 0.308189 Vib (V=0) 10 0.130796D+01 0.116595 0.268471 Vib (V=0) 11 0.123725D+01 0.092456 0.212888 Vib (V=0) 12 0.113653D+01 0.055579 0.127976 Vib (V=0) 13 0.111719D+01 0.048127 0.110815 Vib (V=0) 14 0.108598D+01 0.035823 0.082486 Vib (V=0) 15 0.106357D+01 0.026766 0.061631 Vib (V=0) 16 0.105313D+01 0.022484 0.051770 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119618D+09 8.077797 18.599814 Rotational 0.196098D+07 6.292473 14.488955 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005684 -0.000009236 -0.000006811 2 6 -0.000003558 -0.000000641 0.000004066 3 6 0.000002039 -0.000007691 0.000006758 4 6 0.000002214 -0.000000631 -0.000002115 5 6 0.000000822 0.000000795 0.000001088 6 6 0.000000583 -0.000002857 -0.000000634 7 6 -0.000002743 0.000000370 -0.000000750 8 6 0.000006637 0.000007658 0.000000272 9 1 -0.000001454 -0.000000274 -0.000000267 10 1 0.000000680 0.000002305 0.000001576 11 1 -0.000000611 0.000000646 0.000002204 12 35 -0.000000077 -0.000001555 -0.000000604 13 1 -0.000006692 0.000000793 0.000001218 14 6 -0.000001040 -0.000000748 -0.000006830 15 6 -0.000004437 -0.000007915 -0.000013414 16 1 -0.000009852 0.000012556 0.000002802 17 1 -0.000003570 -0.000004627 0.000004831 18 1 0.000016971 0.000001586 0.000009823 19 1 -0.000000231 -0.000002754 -0.000001263 20 1 -0.000002621 0.000000919 0.000000180 21 1 0.000001646 0.000006493 -0.000002953 22 1 -0.000000389 0.000004806 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016971 RMS 0.000004943 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020049 RMS 0.000003416 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 --- 0.00136 0.00235 0.00331 0.01578 0.01644 Eigenvalues --- 0.01700 0.01776 0.02054 0.02254 0.02354 Eigenvalues --- 0.02513 0.02601 0.02857 0.02936 0.03035 Eigenvalues --- 0.05590 0.05724 0.05824 0.05866 0.11007 Eigenvalues --- 0.11606 0.11641 0.11899 0.12094 0.12163 Eigenvalues --- 0.12491 0.14035 0.14282 0.14434 0.14875 Eigenvalues --- 0.14952 0.17133 0.17389 0.17996 0.19155 Eigenvalues --- 0.19406 0.20126 0.23069 0.23607 0.28090 Eigenvalues --- 0.30884 0.31478 0.31771 0.32396 0.32582 Eigenvalues --- 0.33534 0.33615 0.34209 0.34652 0.34718 Eigenvalues --- 0.35462 0.35740 0.36113 0.36231 0.40963 Eigenvalues --- 0.41079 0.45291 0.45930 0.50231 0.60661 Angle between quadratic step and forces= 77.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017604 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85391 0.00001 0.00000 0.00003 0.00003 2.85394 R2 2.06157 0.00000 0.00000 0.00001 0.00001 2.06158 R3 2.06774 0.00001 0.00000 0.00002 0.00002 2.06776 R4 2.06830 -0.00000 0.00000 -0.00002 -0.00002 2.06828 R5 2.81981 0.00000 0.00000 0.00001 0.00001 2.81983 R6 2.52686 0.00000 0.00000 0.00000 0.00000 2.52686 R7 2.64354 -0.00000 0.00000 -0.00001 -0.00001 2.64353 R8 2.64375 0.00001 0.00000 0.00002 0.00002 2.64377 R9 2.62159 0.00000 0.00000 0.00000 0.00000 2.62160 R10 2.04379 0.00000 0.00000 0.00001 0.00001 2.04380 R11 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R12 3.63097 -0.00000 0.00000 -0.00000 -0.00000 3.63097 R13 2.62991 0.00000 0.00000 0.00001 0.00001 2.62992 R14 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R15 2.62477 -0.00000 0.00000 -0.00001 -0.00001 2.62476 R16 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R17 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 R18 2.83334 0.00001 0.00000 0.00002 0.00002 2.83336 R19 2.05606 0.00000 0.00000 0.00000 0.00000 2.05606 R20 2.06862 0.00002 0.00000 0.00005 0.00005 2.06866 R21 2.06990 0.00001 0.00000 0.00002 0.00002 2.06992 R22 2.05860 0.00002 0.00000 0.00006 0.00006 2.05866 A1 1.94059 -0.00000 0.00000 -0.00003 -0.00003 1.94055 A2 1.94507 -0.00000 0.00000 -0.00002 -0.00002 1.94505 A3 1.93671 -0.00000 0.00000 0.00001 0.00001 1.93672 A4 1.88579 0.00000 0.00000 -0.00001 -0.00001 1.88578 A5 1.89300 0.00000 0.00000 0.00002 0.00002 1.89302 A6 1.85972 0.00000 0.00000 0.00004 0.00004 1.85976 A7 2.01759 0.00000 0.00000 -0.00000 -0.00000 2.01759 A8 2.11726 0.00000 0.00000 0.00000 0.00000 2.11726 A9 2.14832 -0.00000 0.00000 0.00000 0.00000 2.14833 A10 2.10441 -0.00000 0.00000 -0.00001 -0.00001 2.10441 A11 2.11075 -0.00000 0.00000 -0.00001 -0.00001 2.11075 A12 2.06765 0.00000 0.00000 0.00001 0.00001 2.06766 A13 2.09427 -0.00000 0.00000 -0.00001 -0.00001 2.09426 A14 2.09111 -0.00000 0.00000 -0.00002 -0.00002 2.09108 A15 2.09777 0.00000 0.00000 0.00003 0.00003 2.09780 A16 2.12407 0.00000 0.00000 -0.00000 -0.00000 2.12406 A17 2.07770 0.00000 0.00000 0.00000 0.00000 2.07771 A18 2.08141 -0.00000 0.00000 -0.00000 -0.00000 2.08141 A19 2.06586 0.00000 0.00000 0.00001 0.00001 2.06587 A20 2.10674 -0.00000 0.00000 -0.00001 -0.00001 2.10674 A21 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11058 A22 2.10652 -0.00000 0.00000 -0.00000 -0.00000 2.10651 A23 2.08311 0.00000 0.00000 -0.00000 -0.00000 2.08311 A24 2.09356 0.00000 0.00000 0.00001 0.00001 2.09356 A25 2.10791 -0.00000 0.00000 -0.00001 -0.00001 2.10791 A26 2.08822 -0.00000 0.00000 -0.00002 -0.00002 2.08820 A27 2.08694 0.00000 0.00000 0.00002 0.00002 2.08696 A28 2.23518 -0.00001 0.00000 -0.00003 -0.00003 2.23514 A29 2.03993 0.00000 0.00000 0.00001 0.00001 2.03994 A30 2.00777 0.00000 0.00000 0.00002 0.00002 2.00780 A31 1.92375 0.00001 0.00000 0.00005 0.00005 1.92379 A32 1.93918 0.00000 0.00000 0.00001 0.00001 1.93919 A33 1.96736 -0.00000 0.00000 -0.00001 -0.00001 1.96735 A34 1.85721 -0.00000 0.00000 -0.00002 -0.00002 1.85719 A35 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88687 A36 1.88526 -0.00000 0.00000 -0.00003 -0.00003 1.88523 D1 -3.14083 -0.00000 0.00000 -0.00046 -0.00046 -3.14128 D2 0.00564 -0.00000 0.00000 -0.00052 -0.00052 0.00512 D3 -1.03573 -0.00000 0.00000 -0.00051 -0.00051 -1.03624 D4 2.11073 -0.00000 0.00000 -0.00057 -0.00057 2.11016 D5 1.03380 -0.00000 0.00000 -0.00047 -0.00047 1.03333 D6 -2.10292 -0.00000 0.00000 -0.00053 -0.00053 -2.10345 D7 -2.05751 -0.00000 0.00000 -0.00008 -0.00008 -2.05759 D8 1.05419 -0.00000 0.00000 -0.00006 -0.00006 1.05413 D9 1.07911 -0.00000 0.00000 -0.00001 -0.00001 1.07910 D10 -2.09237 0.00000 0.00000 0.00000 0.00000 -2.09236 D11 -3.10071 0.00000 0.00000 0.00010 0.00010 -3.10061 D12 0.01254 0.00000 0.00000 0.00012 0.00012 0.01266 D13 0.04612 0.00000 0.00000 0.00003 0.00003 0.04615 D14 -3.12381 0.00000 0.00000 0.00006 0.00006 -3.12376 D15 3.12395 -0.00000 0.00000 -0.00004 -0.00004 3.12391 D16 -0.00796 -0.00000 0.00000 -0.00010 -0.00010 -0.00806 D17 0.01151 -0.00000 0.00000 -0.00005 -0.00005 0.01146 D18 -3.12039 -0.00000 0.00000 -0.00011 -0.00011 -3.12050 D19 -3.12868 -0.00000 0.00000 0.00001 0.00001 -3.12866 D20 0.02984 -0.00000 0.00000 -0.00001 -0.00001 0.02984 D21 -0.01636 0.00000 0.00000 0.00003 0.00003 -0.01633 D22 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D23 -0.00161 0.00000 0.00000 0.00003 0.00003 -0.00157 D24 -3.14085 0.00000 0.00000 0.00004 0.00004 -3.14081 D25 3.13026 0.00000 0.00000 0.00009 0.00009 3.13035 D26 -0.00898 0.00000 0.00000 0.00010 0.00010 -0.00888 D27 -0.00371 0.00000 0.00000 0.00001 0.00001 -0.00370 D28 3.14051 -0.00000 0.00000 -0.00004 -0.00004 3.14047 D29 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D30 -0.00344 -0.00000 0.00000 -0.00005 -0.00005 -0.00348 D31 -0.00111 -0.00000 0.00000 -0.00004 -0.00004 -0.00115 D32 3.13898 -0.00000 0.00000 -0.00005 -0.00005 3.13893 D33 3.13785 0.00000 0.00000 0.00001 0.00001 3.13786 D34 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D35 0.01131 0.00000 0.00000 0.00002 0.00002 0.01132 D36 3.13598 0.00000 0.00000 0.00004 0.00004 3.13602 D37 -3.12877 0.00000 0.00000 0.00003 0.00003 -3.12874 D38 -0.00409 0.00000 0.00000 0.00005 0.00005 -0.00404 D39 2.20030 0.00000 0.00000 -0.00008 -0.00008 2.20022 D40 -2.02855 0.00000 0.00000 -0.00007 -0.00007 -2.02862 D41 0.09037 -0.00000 0.00000 -0.00010 -0.00010 0.09027 D42 -0.91339 -0.00000 0.00000 -0.00011 -0.00011 -0.91350 D43 1.14095 0.00000 0.00000 -0.00009 -0.00009 1.14085 D44 -3.02332 -0.00000 0.00000 -0.00013 -0.00013 -3.02345 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000895 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-4.926494D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5102 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0942 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4922 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3372 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3989 -DE/DX = 0.0 ! ! R8 R(3,8) 1.399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3873 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0815 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3863 -DE/DX = 0.0 ! ! R12 R(5,12) 1.9214 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3917 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0814 -DE/DX = 0.0 ! ! R15 R(7,8) 1.389 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0836 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4993 -DE/DX = 0.0 ! ! R19 R(14,19) 1.088 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0947 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0953 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0894 -DE/DX = 0.0 ! ! A1 A(2,1,20) 111.1874 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.4444 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.9652 -DE/DX = 0.0 ! ! A4 A(20,1,21) 108.048 -DE/DX = 0.0 ! ! A5 A(20,1,22) 108.4608 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.554 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.5995 -DE/DX = 0.0 ! ! A8 A(1,2,14) 121.3099 -DE/DX = 0.0 ! ! A9 A(3,2,14) 123.0899 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5738 -DE/DX = 0.0 ! ! A11 A(2,3,8) 120.9373 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.4674 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.9928 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.8115 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.1933 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.7 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.0437 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.2562 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.3651 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.7074 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.9273 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.6945 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.3535 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9519 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.7744 -DE/DX = 0.0 ! ! A26 A(3,8,9) 119.6459 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.5726 -DE/DX = 0.0 ! ! A28 A(2,14,15) 128.0661 -DE/DX = 0.0 ! ! A29 A(2,14,19) 116.8793 -DE/DX = 0.0 ! ! A30 A(15,14,19) 115.0368 -DE/DX = 0.0 ! ! A31 A(14,15,16) 110.2225 -DE/DX = 0.0 ! ! A32 A(14,15,17) 111.1069 -DE/DX = 0.0 ! ! A33 A(14,15,18) 112.7215 -DE/DX = 0.0 ! ! A34 A(16,15,17) 106.4104 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.11 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.0173 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -179.9561 -DE/DX = 0.0 ! ! D2 D(20,1,2,14) 0.3229 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -59.3429 -DE/DX = 0.0 ! ! D4 D(21,1,2,14) 120.9361 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 59.2326 -DE/DX = 0.0 ! ! D6 D(22,1,2,14) -120.4884 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -117.8868 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 60.4008 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 61.8287 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) -119.8837 -DE/DX = 0.0 ! ! D11 D(1,2,14,15) -177.6578 -DE/DX = 0.0 ! ! D12 D(1,2,14,19) 0.7183 -DE/DX = 0.0 ! ! D13 D(3,2,14,15) 2.6425 -DE/DX = 0.0 ! ! D14 D(3,2,14,19) -178.9813 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 178.9889 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -0.4559 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 0.6596 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) -178.7852 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) -179.26 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) 1.7098 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) -0.9371 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) -179.9673 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0922 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9575 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 179.3505 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) -0.5148 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.2127 -DE/DX = 0.0 ! ! D28 D(4,5,6,11) 179.938 -DE/DX = 0.0 ! ! D29 D(12,5,6,7) 179.6523 -DE/DX = 0.0 ! ! D30 D(12,5,6,11) -0.1969 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -0.0635 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) 179.85 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) 179.7854 -DE/DX = 0.0 ! ! D34 D(11,6,7,10) -0.301 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) 0.6477 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) 179.6786 -DE/DX = 0.0 ! ! D37 D(10,7,8,3) -179.2653 -DE/DX = 0.0 ! ! D38 D(10,7,8,9) -0.2344 -DE/DX = 0.0 ! ! D39 D(2,14,15,16) 126.0678 -DE/DX = 0.0 ! ! D40 D(2,14,15,17) -116.2271 -DE/DX = 0.0 ! ! D41 D(2,14,15,18) 5.1778 -DE/DX = 0.0 ! ! D42 D(19,14,15,16) -52.3336 -DE/DX = 0.0 ! ! D43 D(19,14,15,17) 65.3715 -DE/DX = 0.0 ! ! D44 D(19,14,15,18) -173.2236 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.795084D+00 0.202090D+01 0.674100D+01 x -0.274592D+00 -0.697944D+00 -0.232809D+01 y 0.397436D+00 0.101018D+01 0.336961D+01 z -0.631508D+00 -0.160513D+01 -0.535415D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.142630D+03 0.211356D+02 0.235165D+02 aniso 0.636996D+02 0.943930D+01 0.105026D+02 xx 0.162410D+03 0.240666D+02 0.267777D+02 yx -0.189379D+01 -0.280631D+00 -0.312244D+00 yy 0.112748D+03 0.167075D+02 0.185896D+02 zx 0.151454D+02 0.224432D+01 0.249714D+01 zy -0.206506D+02 -0.306010D+01 -0.340482D+01 zz 0.152732D+03 0.226326D+02 0.251822D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.22829407 1.11915270 -0.83386222 6 -1.08520915 -1.09555735 -2.41676649 6 0.85658641 -2.17635855 -4.15246536 6 0.48555428 -2.14802444 -6.76968511 6 2.32356180 -3.12324227 -8.36450044 6 4.55337972 -4.13823486 -7.43685042 6 4.93016213 -4.15654790 -4.83413664 6 3.11453570 -3.17831578 -3.21057430 1 3.43908670 -3.21908165 -1.18965826 1 6.66029607 -4.94687316 -4.07592152 1 5.96497260 -4.89202076 -8.70774333 35 1.76147047 -3.05600504 -11.95106731 1 -1.22872075 -1.34907147 -7.54429709 6 -3.44159540 -1.99310204 -2.25284231 6 -4.56338267 -4.21380173 -3.60854325 1 -5.40572443 -5.52880290 -2.25192885 1 -6.09051430 -3.62097178 -4.87380802 1 -3.17655114 -5.24729647 -4.72497843 1 -4.71078936 -1.03940348 -0.94632024 1 -1.74843273 1.79871265 0.38164140 1 1.37584821 0.61311374 0.36871387 1 0.40266212 2.68381321 -2.03035831 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.795084D+00 0.202090D+01 0.674100D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.795084D+00 0.202090D+01 0.674100D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.142630D+03 0.211356D+02 0.235165D+02 aniso 0.636996D+02 0.943930D+01 0.105026D+02 xx 0.152062D+03 0.225333D+02 0.250716D+02 yx -0.772830D+01 -0.114522D+01 -0.127422D+01 yy 0.106571D+03 0.157922D+02 0.175712D+02 zx -0.101440D+02 -0.150319D+01 -0.167253D+01 zy 0.118675D+02 0.175858D+01 0.195668D+01 zz 0.169256D+03 0.250812D+02 0.279066D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C10H11Br1\ANZOVINO\24-S ep-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C10H11Br Wittig prod Z isomer conf 2\\0,1\C,-0.0173636 859,-0.7419522612,0.0961643822\C,-0.0386294156,-0.1955227903,1.5039098 475\C,1.2928587262,-0.0634924289,2.1644494748\C,1.5864442267,-0.787591 8599,3.324799773\C,2.835537747,-0.6716711654,3.9171644018\C,3.81920985 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TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 3 hours 1 minutes 52.5 seconds. Elapsed time: 0 days 0 hours 11 minutes 25.6 seconds. File lengths (MBytes): RWF= 288 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 12:04:58 2026.