Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/609867/Gau-12660.inp" -scrdir="/scratch/webmo-13362/609867/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12661. 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 25-Apr-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ 2'-Bromo-2-,6-dimethoxybenzene ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 7 A9 8 D8 0 O 5 B11 6 A10 7 D9 0 C 12 B12 5 A11 6 D10 0 H 13 B13 12 A12 5 D11 0 H 13 B14 12 A13 5 D12 0 H 13 B15 12 A14 5 D13 0 C 4 B16 5 A15 6 D14 0 C 17 B17 4 A16 5 D15 0 C 18 B18 17 A17 4 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 Br 18 B26 17 A25 4 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.41786 B2 1.36311 B3 1.40753 B4 1.40686 B5 1.40185 B6 1.39262 B7 1.40094 B8 1.08305 B9 1.08683 B10 1.08301 B11 1.36542 B12 1.41783 B13 1.09159 B14 1.09818 B15 1.09782 B16 1.49114 B17 1.40161 B18 1.3939 B19 1.39402 B20 1.39524 B21 1.39302 B22 1.08601 B23 1.08647 B24 1.08661 B25 1.08463 B26 1.91468 B27 1.09145 B28 1.09748 B29 1.09814 A1 118.56182 A2 115.23478 A3 118.55515 A4 120.92296 A5 119.04133 A6 120.9642 A7 121.01245 A8 119.24697 A9 119.90639 A10 123.63782 A11 118.5221 A12 105.75937 A13 111.70562 A14 111.58102 A15 120.73461 A16 122.99329 A17 122.1077 A18 119.48023 A19 119.82565 A20 119.82011 A21 120.03062 A22 120.29894 A23 119.60218 A24 119.65937 A25 120.14915 A26 105.7635 A27 111.44475 A28 111.66582 D1 174.43968 D2 179.22637 D3 0.16172 D4 0.10891 D5 -0.30919 D6 -179.9665 D7 179.90437 D8 -179.84528 D9 -179.60249 D10 2.06082 D11 178.72439 D12 -62.51896 D13 59.98339 D14 179.52597 D15 107.78827 D16 179.58135 D17 0.32574 D18 0.06529 D19 -0.1855 D20 -179.92587 D21 179.90963 D22 179.9709 D23 -179.92529 D24 -0.86229 D25 -176.98838 D26 -58.24279 D27 64.32167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4179 estimate D2E/DX2 ! ! R2 R(1,28) 1.0915 estimate D2E/DX2 ! ! R3 R(1,29) 1.0975 estimate D2E/DX2 ! ! R4 R(1,30) 1.0981 estimate D2E/DX2 ! ! R5 R(2,3) 1.3631 estimate D2E/DX2 ! ! R6 R(3,4) 1.4075 estimate D2E/DX2 ! ! R7 R(3,8) 1.4009 estimate D2E/DX2 ! ! R8 R(4,5) 1.4069 estimate D2E/DX2 ! ! R9 R(4,17) 1.4911 estimate D2E/DX2 ! ! R10 R(5,6) 1.4019 estimate D2E/DX2 ! ! R11 R(5,12) 1.3654 estimate D2E/DX2 ! ! R12 R(6,7) 1.3926 estimate D2E/DX2 ! ! R13 R(6,11) 1.083 estimate D2E/DX2 ! ! R14 R(7,8) 1.3928 estimate D2E/DX2 ! ! R15 R(7,10) 1.0868 estimate D2E/DX2 ! ! R16 R(8,9) 1.0831 estimate D2E/DX2 ! ! R17 R(12,13) 1.4178 estimate D2E/DX2 ! ! R18 R(13,14) 1.0916 estimate D2E/DX2 ! ! R19 R(13,15) 1.0982 estimate D2E/DX2 ! ! R20 R(13,16) 1.0978 estimate D2E/DX2 ! ! R21 R(17,18) 1.4016 estimate D2E/DX2 ! ! R22 R(17,22) 1.4035 estimate D2E/DX2 ! ! R23 R(18,19) 1.3939 estimate D2E/DX2 ! ! R24 R(18,27) 1.9147 estimate D2E/DX2 ! ! R25 R(19,20) 1.394 estimate D2E/DX2 ! ! R26 R(19,26) 1.0846 estimate D2E/DX2 ! ! R27 R(20,21) 1.3952 estimate D2E/DX2 ! ! R28 R(20,25) 1.0866 estimate D2E/DX2 ! ! R29 R(21,22) 1.393 estimate D2E/DX2 ! ! R30 R(21,24) 1.0865 estimate D2E/DX2 ! ! R31 R(22,23) 1.086 estimate D2E/DX2 ! ! A1 A(2,1,28) 105.7635 estimate D2E/DX2 ! ! A2 A(2,1,29) 111.4447 estimate D2E/DX2 ! ! A3 A(2,1,30) 111.6658 estimate D2E/DX2 ! ! A4 A(28,1,29) 109.358 estimate D2E/DX2 ! ! A5 A(28,1,30) 109.2128 estimate D2E/DX2 ! ! A6 A(29,1,30) 109.3061 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.5618 estimate D2E/DX2 ! ! A8 A(2,3,4) 115.2348 estimate D2E/DX2 ! ! A9 A(2,3,8) 123.7993 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.9642 estimate D2E/DX2 ! ! A11 A(3,4,5) 118.5552 estimate D2E/DX2 ! ! A12 A(3,4,17) 120.7071 estimate D2E/DX2 ! ! A13 A(5,4,17) 120.7346 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.923 estimate D2E/DX2 ! ! A15 A(4,5,12) 115.4386 estimate D2E/DX2 ! ! A16 A(6,5,12) 123.6378 estimate D2E/DX2 ! ! A17 A(5,6,7) 119.0413 estimate D2E/DX2 ! ! A18 A(5,6,11) 121.0511 estimate D2E/DX2 ! ! A19 A(7,6,11) 119.9064 estimate D2E/DX2 ! ! A20 A(6,7,8) 121.4938 estimate D2E/DX2 ! ! A21 A(6,7,10) 119.247 estimate D2E/DX2 ! ! A22 A(8,7,10) 119.2591 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.0217 estimate D2E/DX2 ! ! A24 A(3,8,9) 121.0124 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.9657 estimate D2E/DX2 ! ! A26 A(5,12,13) 118.5221 estimate D2E/DX2 ! ! A27 A(12,13,14) 105.7594 estimate D2E/DX2 ! ! A28 A(12,13,15) 111.7056 estimate D2E/DX2 ! ! A29 A(12,13,16) 111.581 estimate D2E/DX2 ! ! A30 A(14,13,15) 109.2524 estimate D2E/DX2 ! ! A31 A(14,13,16) 109.2953 estimate D2E/DX2 ! ! A32 A(15,13,16) 109.1599 estimate D2E/DX2 ! ! A33 A(4,17,18) 122.9933 estimate D2E/DX2 ! ! A34 A(4,17,22) 119.9728 estimate D2E/DX2 ! ! A35 A(18,17,22) 117.0337 estimate D2E/DX2 ! ! A36 A(17,18,19) 122.1077 estimate D2E/DX2 ! ! A37 A(17,18,27) 120.1491 estimate D2E/DX2 ! ! A38 A(19,18,27) 117.7417 estimate D2E/DX2 ! ! A39 A(18,19,20) 119.4802 estimate D2E/DX2 ! ! A40 A(18,19,26) 119.6594 estimate D2E/DX2 ! ! A41 A(20,19,26) 120.8599 estimate D2E/DX2 ! ! A42 A(19,20,21) 119.8257 estimate D2E/DX2 ! ! A43 A(19,20,25) 119.6022 estimate D2E/DX2 ! ! A44 A(21,20,25) 120.5721 estimate D2E/DX2 ! ! A45 A(20,21,22) 119.8201 estimate D2E/DX2 ! ! A46 A(20,21,24) 120.2989 estimate D2E/DX2 ! ! A47 A(22,21,24) 119.8809 estimate D2E/DX2 ! ! A48 A(17,22,21) 121.7303 estimate D2E/DX2 ! ! A49 A(17,22,23) 118.2389 estimate D2E/DX2 ! ! A50 A(21,22,23) 120.0306 estimate D2E/DX2 ! ! D1 D(28,1,2,3) -176.9884 estimate D2E/DX2 ! ! D2 D(29,1,2,3) -58.2428 estimate D2E/DX2 ! ! D3 D(30,1,2,3) 64.3217 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 174.4397 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -6.0396 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 179.2264 estimate D2E/DX2 ! ! D7 D(2,3,4,17) -0.1381 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -0.3092 estimate D2E/DX2 ! ! D9 D(8,3,4,17) -179.6736 estimate D2E/DX2 ! ! D10 D(2,3,8,7) -179.3119 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.5391 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.1825 estimate D2E/DX2 ! ! D13 D(4,3,8,9) -179.9665 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.1617 estimate D2E/DX2 ! ! D15 D(3,4,5,12) 179.8957 estimate D2E/DX2 ! ! D16 D(17,4,5,6) 179.526 estimate D2E/DX2 ! ! D17 D(17,4,5,12) -0.7401 estimate D2E/DX2 ! ! D18 D(3,4,17,18) -72.8612 estimate D2E/DX2 ! ! D19 D(3,4,17,22) 107.2944 estimate D2E/DX2 ! ! D20 D(5,4,17,18) 107.7883 estimate D2E/DX2 ! ! D21 D(5,4,17,22) -72.0562 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 0.1089 estimate D2E/DX2 ! ! D23 D(4,5,6,11) 179.7066 estimate D2E/DX2 ! ! D24 D(12,5,6,7) -179.6025 estimate D2E/DX2 ! ! D25 D(12,5,6,11) -0.0048 estimate D2E/DX2 ! ! D26 D(4,5,12,13) -177.665 estimate D2E/DX2 ! ! D27 D(6,5,12,13) 2.0608 estimate D2E/DX2 ! ! D28 D(5,6,7,8) -0.2429 estimate D2E/DX2 ! ! D29 D(5,6,7,10) 179.9044 estimate D2E/DX2 ! ! D30 D(11,6,7,8) -179.8453 estimate D2E/DX2 ! ! D31 D(11,6,7,10) 0.302 estimate D2E/DX2 ! ! D32 D(6,7,8,3) 0.0989 estimate D2E/DX2 ! ! D33 D(6,7,8,9) -179.7537 estimate D2E/DX2 ! ! D34 D(10,7,8,3) 179.9517 estimate D2E/DX2 ! ! D35 D(10,7,8,9) 0.0991 estimate D2E/DX2 ! ! D36 D(5,12,13,14) 178.7244 estimate D2E/DX2 ! ! D37 D(5,12,13,15) -62.519 estimate D2E/DX2 ! ! D38 D(5,12,13,16) 59.9834 estimate D2E/DX2 ! ! D39 D(4,17,18,19) 179.5814 estimate D2E/DX2 ! ! D40 D(4,17,18,27) -0.8623 estimate D2E/DX2 ! ! D41 D(22,17,18,19) -0.5699 estimate D2E/DX2 ! ! D42 D(22,17,18,27) 178.9864 estimate D2E/DX2 ! ! D43 D(4,17,22,21) -179.7023 estimate D2E/DX2 ! ! D44 D(4,17,22,23) 0.148 estimate D2E/DX2 ! ! D45 D(18,17,22,21) 0.4442 estimate D2E/DX2 ! ! D46 D(18,17,22,23) -179.7055 estimate D2E/DX2 ! ! D47 D(17,18,19,20) 0.3257 estimate D2E/DX2 ! ! D48 D(17,18,19,26) -179.9253 estimate D2E/DX2 ! ! D49 D(27,18,19,20) -179.2408 estimate D2E/DX2 ! ! D50 D(27,18,19,26) 0.5082 estimate D2E/DX2 ! ! D51 D(18,19,20,21) 0.0653 estimate D2E/DX2 ! ! D52 D(18,19,20,25) 179.9709 estimate D2E/DX2 ! ! D53 D(26,19,20,21) -179.6806 estimate D2E/DX2 ! ! D54 D(26,19,20,25) 0.225 estimate D2E/DX2 ! ! D55 D(19,20,21,22) -0.1855 estimate D2E/DX2 ! ! D56 D(19,20,21,24) 179.9096 estimate D2E/DX2 ! ! D57 D(25,20,21,22) 179.9098 estimate D2E/DX2 ! ! D58 D(25,20,21,24) 0.005 estimate D2E/DX2 ! ! D59 D(20,21,22,17) -0.0782 estimate D2E/DX2 ! ! D60 D(20,21,22,23) -179.9259 estimate D2E/DX2 ! ! D61 D(24,21,22,17) 179.8271 estimate D2E/DX2 ! ! D62 D(24,21,22,23) -0.0206 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= 153 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.417856 3 6 0 1.197220 0.000000 2.069567 4 6 0 1.118398 0.123366 3.469468 5 6 0 2.312311 0.114660 4.213611 6 6 0 3.555926 -0.010472 3.578828 7 6 0 3.598363 -0.124832 2.191566 8 6 0 2.435204 -0.122488 1.425351 9 1 0 2.496794 -0.216919 0.348180 10 1 0 4.560813 -0.220441 1.695843 11 1 0 4.476553 -0.012691 4.149230 12 8 0 2.162112 0.240455 5.564903 13 6 0 3.325578 0.290224 6.373683 14 1 0 2.969455 0.414011 7.398100 15 1 0 3.909424 -0.637197 6.302865 16 1 0 3.966535 1.140733 6.107180 17 6 0 -0.202773 0.246140 4.149863 18 6 0 -0.984004 1.408582 4.095827 19 6 0 -2.220853 1.500231 4.732046 20 6 0 -2.703625 0.409586 5.453650 21 6 0 -1.946512 -0.759643 5.533564 22 6 0 -0.713938 -0.832221 4.888577 23 1 0 -0.122352 -1.741048 4.947518 24 1 0 -2.314703 -1.613772 6.095097 25 1 0 -3.667349 0.479032 5.950785 26 1 0 -2.793071 2.419053 4.663167 27 35 0 -0.358954 2.943602 3.137162 28 1 0 -1.048954 0.055187 -0.296512 29 1 0 0.537636 0.868566 -0.401242 30 1 0 0.442228 -0.919771 -0.405425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417856 0.000000 3 C 2.390909 1.363108 0.000000 4 C 3.647361 2.339902 1.407535 0.000000 5 C 4.807749 3.629901 2.419401 1.406860 0.000000 6 C 5.045070 4.161072 2.800263 2.443648 1.401851 7 C 4.215063 3.682719 2.407478 2.800868 2.408309 8 C 2.824331 2.438294 1.400936 2.443938 2.801024 9 H 2.530270 2.724930 2.167745 3.429024 3.884011 10 H 4.870882 4.574591 3.391463 3.887694 3.392227 11 H 6.103753 5.244053 3.883193 3.428964 2.168941 12 O 5.975006 4.683006 3.634035 2.343907 1.365420 13 C 7.194966 5.975276 4.810359 3.651568 2.392372 14 H 7.982540 6.689722 5.630762 4.352590 3.265335 15 H 7.444174 6.289112 5.067828 4.049250 2.735149 16 H 7.371046 6.246953 5.027195 4.013034 2.715674 17 C 4.162099 2.750557 2.519563 1.491142 2.519325 18 C 4.441640 3.181807 3.293566 2.542480 3.543135 19 C 5.438303 4.262245 4.585053 3.826285 4.768454 20 C 6.100790 4.874934 5.180383 4.315873 5.175354 21 C 5.914922 4.615736 4.739133 3.799194 4.543595 22 C 5.010038 3.639808 3.505985 2.506885 3.241966 23 H 5.246346 3.937605 3.613187 2.683306 3.147992 24 H 6.716570 5.462481 5.580570 4.658086 5.285521 25 H 7.006480 5.850330 6.241583 5.402481 6.237537 26 H 5.949638 4.917836 5.338633 4.689849 5.619364 27 Br 4.316877 3.427777 3.496603 3.201051 4.036994 28 H 1.091452 2.010574 3.262924 4.345649 5.625198 29 H 1.097477 2.086283 2.700806 3.984344 5.001471 30 H 1.098141 2.089473 2.746194 4.069415 5.089476 6 7 8 9 10 6 C 0.000000 7 C 1.392615 0.000000 8 C 2.430232 1.392849 0.000000 9 H 3.406093 2.149419 1.083055 0.000000 10 H 2.144648 1.086827 2.144988 2.465032 0.000000 11 H 1.083013 2.148545 3.405683 4.290587 2.463608 12 O 2.439298 3.684515 4.164396 5.247418 4.575567 13 C 2.820406 4.211507 5.044709 6.103340 4.865056 14 H 3.887283 5.271990 6.020547 7.093860 5.954047 15 H 2.817467 4.154764 5.121366 6.134365 4.671471 16 H 2.808280 4.131494 5.085295 6.096674 4.654659 17 C 3.810479 4.291990 3.810220 4.685603 5.378816 18 C 4.784556 5.193809 4.600718 5.366849 6.257686 19 C 6.081390 6.554246 5.936860 6.665064 7.626941 20 C 6.547777 7.116308 6.551172 7.314553 8.203054 21 C 5.887196 6.505196 6.040101 6.850235 7.573910 22 C 4.541195 5.135193 4.734421 5.594872 6.196032 23 H 4.289281 4.904197 4.643973 5.507885 5.900649 24 H 6.585322 7.240086 6.825839 7.624222 8.280551 25 H 7.618497 8.202862 7.621189 8.358839 9.289587 26 H 6.883905 7.309623 6.654152 7.317796 8.357724 27 Br 4.924217 5.096057 4.487597 5.091426 6.024340 28 H 6.018928 5.274513 3.890467 3.614138 5.959440 29 H 5.071858 4.132497 2.814142 2.361824 4.665796 30 H 5.137725 4.163830 2.821234 2.298514 4.676231 11 12 13 14 15 11 H 0.000000 12 O 2.724858 0.000000 13 C 2.522834 1.417834 0.000000 14 H 3.606740 2.010606 1.091594 0.000000 15 H 2.312961 2.089966 1.098181 1.785530 0.000000 16 H 2.328964 2.088182 1.097822 1.785711 1.789578 17 C 4.686479 2.755912 4.170921 4.543375 4.725026 18 C 5.642744 3.663435 5.001185 5.246334 5.744725 19 C 6.890853 4.635846 5.909482 5.935235 6.679548 20 C 7.309910 4.869947 6.100164 5.997061 6.749025 21 C 6.612873 4.228708 5.440860 5.387086 5.907521 22 C 5.306549 3.143202 4.447821 4.627979 4.838773 23 H 4.977390 3.086470 4.248321 4.495431 4.394391 24 H 7.243689 4.874540 5.959496 5.807930 6.303700 25 H 8.355270 5.847088 7.008246 6.793093 7.666643 26 H 7.682770 5.487555 6.700421 6.686311 7.546702 27 Br 5.757264 4.422297 5.575954 5.969316 6.408030 28 H 7.092281 6.685915 7.980180 8.688119 8.283519 29 H 6.082637 6.215169 7.348925 8.182304 7.653844 30 H 6.151704 6.320518 7.465528 8.310286 7.556617 16 17 18 19 20 16 H 0.000000 17 C 4.691963 0.000000 18 C 5.350245 1.401612 0.000000 19 C 6.348543 2.446288 1.393904 0.000000 20 C 6.741862 2.825037 2.408064 1.394018 0.000000 21 C 6.237354 2.442714 2.773934 2.413447 1.395243 22 C 5.223444 1.403513 2.392193 2.781299 2.412519 23 H 5.135024 2.142810 3.374610 3.867301 3.397700 24 H 6.858673 3.421031 3.860371 3.400549 2.157938 25 H 7.664103 3.911629 3.391942 2.149540 1.086614 26 H 7.029335 3.419748 2.148406 1.084625 2.161208 27 Br 5.548081 2.885526 1.914684 2.844933 4.157503 28 H 8.206144 4.530203 4.596579 5.361706 5.993988 29 H 7.361452 4.652760 4.778141 5.861647 6.707920 30 H 7.686381 4.746159 5.264659 6.272321 6.781765 21 22 23 24 25 21 C 0.000000 22 C 1.393024 0.000000 23 H 2.152711 1.086008 0.000000 24 H 1.086472 2.151503 2.477810 0.000000 25 H 2.160941 3.401515 4.301430 2.496058 0.000000 26 H 3.402699 3.865797 4.951771 4.306151 2.487167 27 Br 4.687975 4.177357 5.027854 5.774426 4.993601 28 H 5.954775 5.271136 5.620044 6.726084 6.787073 29 H 6.636564 5.695726 5.987896 7.516665 7.627705 30 H 6.403383 5.419487 5.444929 7.095005 7.697186 26 27 28 29 30 26 H 0.000000 27 Br 2.920406 0.000000 28 H 5.764393 4.539731 0.000000 29 H 6.256665 4.198803 1.786007 0.000000 30 H 6.877902 5.302591 1.784944 1.790885 0.000000 Stoichiometry C14H13BrO2 Framework group C1[X(C14H13BrO2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568630 -3.284819 1.533582 2 8 0 0.262557 -1.923528 1.281546 3 6 0 1.231547 -1.125133 0.750804 4 6 0 0.818408 0.177995 0.415651 5 6 0 1.767053 1.066744 -0.122357 6 6 0 3.095187 0.666639 -0.325241 7 6 0 3.469107 -0.631761 0.011980 8 6 0 2.555686 -1.535740 0.549113 9 1 0 2.874300 -2.538431 0.806220 10 1 0 4.497551 -0.945980 -0.145377 11 1 0 3.826043 1.347605 -0.743633 12 8 0 1.297504 2.312325 -0.426371 13 6 0 2.186018 3.244731 -1.019175 14 1 0 1.596782 4.147257 -1.191872 15 1 0 3.027254 3.483133 -0.354730 16 1 0 2.576458 2.877554 -1.977273 17 6 0 -0.590733 0.611271 0.639476 18 6 0 -1.660140 0.168222 -0.150835 19 6 0 -2.972030 0.578703 0.080288 20 6 0 -3.240354 1.463170 1.123843 21 6 0 -2.196804 1.929212 1.924163 22 6 0 -0.892839 1.505127 1.678515 23 1 0 -0.078150 1.864773 2.300086 24 1 0 -2.397001 2.619859 2.738625 25 1 0 -4.262249 1.784830 1.305489 26 1 0 -3.769692 0.209915 -0.555434 27 35 0 -1.345228 -1.029786 -1.610842 28 1 0 -0.356559 -3.734021 1.898974 29 1 0 0.886846 -3.800588 0.618609 30 1 0 1.348486 -3.389935 2.299538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4309557 0.3399888 0.2754042 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 583 primitive gaussians, 296 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1580.4001559631 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 296 RedAO= T EigKep= 3.52D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3263.44878763 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0069 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89566 -61.85706 -56.37802 -56.37393 -56.37384 Alpha occ. eigenvalues -- -19.17484 -19.17343 -10.24684 -10.24597 -10.23891 Alpha occ. eigenvalues -- -10.23683 -10.23394 -10.20155 -10.19112 -10.19071 Alpha occ. eigenvalues -- -10.18999 -10.18789 -10.18719 -10.18669 -10.17944 Alpha occ. eigenvalues -- -10.17898 -8.56776 -6.52152 -6.50893 -6.50853 Alpha occ. eigenvalues -- -2.63723 -2.63367 -2.63337 -2.62332 -2.62332 Alpha occ. eigenvalues -- -1.06229 -1.06019 -0.86730 -0.84272 -0.78703 Alpha occ. eigenvalues -- -0.77591 -0.75022 -0.73346 -0.70970 -0.70097 Alpha occ. eigenvalues -- -0.68278 -0.62234 -0.59635 -0.58191 -0.57659 Alpha occ. eigenvalues -- -0.53757 -0.50796 -0.49677 -0.48377 -0.47446 Alpha occ. eigenvalues -- -0.46977 -0.46311 -0.45324 -0.44361 -0.44100 Alpha occ. eigenvalues -- -0.41977 -0.40712 -0.40409 -0.38990 -0.38118 Alpha occ. eigenvalues -- -0.37693 -0.36199 -0.35278 -0.34071 -0.33991 Alpha occ. eigenvalues -- -0.33202 -0.31734 -0.30045 -0.29489 -0.27046 Alpha occ. eigenvalues -- -0.24799 -0.22883 -0.21607 -0.21307 Alpha virt. eigenvalues -- -0.00925 0.00144 0.01129 0.02274 0.02605 Alpha virt. eigenvalues -- 0.09190 0.10658 0.10855 0.11699 0.13402 Alpha virt. eigenvalues -- 0.14035 0.15185 0.15514 0.15658 0.16021 Alpha virt. eigenvalues -- 0.16807 0.16924 0.17164 0.18356 0.18871 Alpha virt. eigenvalues -- 0.19121 0.20358 0.24009 0.25702 0.26098 Alpha virt. eigenvalues -- 0.28595 0.29704 0.30226 0.31711 0.33187 Alpha virt. eigenvalues -- 0.35287 0.37078 0.37579 0.40102 0.43525 Alpha virt. eigenvalues -- 0.44677 0.45717 0.46496 0.47099 0.48506 Alpha virt. eigenvalues -- 0.48862 0.49962 0.50443 0.51306 0.53008 Alpha virt. eigenvalues -- 0.53058 0.53486 0.55253 0.55841 0.56366 Alpha virt. eigenvalues -- 0.56938 0.57534 0.57831 0.58557 0.58847 Alpha virt. eigenvalues -- 0.60347 0.60746 0.61194 0.61693 0.62150 Alpha virt. eigenvalues -- 0.63064 0.63796 0.64333 0.64973 0.66659 Alpha virt. eigenvalues -- 0.68147 0.68709 0.70535 0.73291 0.73548 Alpha virt. eigenvalues -- 0.75136 0.76298 0.78372 0.81026 0.82271 Alpha virt. eigenvalues -- 0.83467 0.84207 0.84719 0.84737 0.85070 Alpha virt. eigenvalues -- 0.85578 0.85699 0.86588 0.86962 0.87617 Alpha virt. eigenvalues -- 0.89183 0.89920 0.92022 0.93081 0.93742 Alpha virt. eigenvalues -- 0.94412 0.95882 0.97476 0.99105 1.00385 Alpha virt. eigenvalues -- 1.01137 1.02598 1.05693 1.05989 1.07587 Alpha virt. eigenvalues -- 1.07835 1.09950 1.11642 1.12548 1.14262 Alpha virt. eigenvalues -- 1.15316 1.18903 1.20487 1.22218 1.23396 Alpha virt. eigenvalues -- 1.24003 1.27548 1.28601 1.31885 1.33162 Alpha virt. eigenvalues -- 1.36287 1.39245 1.40365 1.42384 1.43157 Alpha virt. eigenvalues -- 1.44808 1.47003 1.47202 1.47649 1.48527 Alpha virt. eigenvalues -- 1.49493 1.52084 1.52827 1.54294 1.55772 Alpha virt. eigenvalues -- 1.57854 1.63027 1.67404 1.70211 1.71881 Alpha virt. eigenvalues -- 1.74309 1.76206 1.79073 1.81315 1.83008 Alpha virt. eigenvalues -- 1.84199 1.86798 1.88747 1.91603 1.93274 Alpha virt. eigenvalues -- 1.94299 1.94367 1.95210 1.96376 1.98184 Alpha virt. eigenvalues -- 1.98724 2.01402 2.04719 2.06575 2.06992 Alpha virt. eigenvalues -- 2.08605 2.10192 2.11186 2.12804 2.13124 Alpha virt. eigenvalues -- 2.14555 2.16822 2.17509 2.20466 2.21138 Alpha virt. eigenvalues -- 2.22461 2.24401 2.25526 2.26365 2.27387 Alpha virt. eigenvalues -- 2.29348 2.30229 2.34735 2.35444 2.38502 Alpha virt. eigenvalues -- 2.39971 2.40264 2.41343 2.50329 2.53956 Alpha virt. eigenvalues -- 2.55918 2.56449 2.58657 2.62903 2.63796 Alpha virt. eigenvalues -- 2.64255 2.68124 2.68734 2.69623 2.73526 Alpha virt. eigenvalues -- 2.74559 2.75990 2.78120 2.80709 2.82593 Alpha virt. eigenvalues -- 2.85036 2.88505 3.00505 3.05561 3.08139 Alpha virt. eigenvalues -- 3.09435 3.26842 3.37848 3.46361 4.05834 Alpha virt. eigenvalues -- 4.08191 4.09251 4.11308 4.11921 4.16342 Alpha virt. eigenvalues -- 4.21692 4.24688 4.30641 4.36569 4.37434 Alpha virt. eigenvalues -- 4.41737 4.48909 4.62938 4.72141 4.87826 Alpha virt. eigenvalues -- 8.65680 73.43788 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889521 0.250080 -0.043477 0.006250 -0.000039 0.000000 2 O 0.250080 8.205431 0.297642 -0.072293 0.003265 0.000082 3 C -0.043477 0.297642 4.571866 0.511243 0.000047 -0.054552 4 C 0.006250 -0.072293 0.511243 5.236282 0.512086 -0.069270 5 C -0.000039 0.003265 0.000047 0.512086 4.580394 0.435643 6 C 0.000000 0.000082 -0.054552 -0.069270 0.435643 5.156364 7 C 0.000270 0.004112 0.011047 -0.031721 0.011095 0.501094 8 C -0.007668 -0.071033 0.439688 -0.069454 -0.054666 -0.029253 9 H 0.006566 -0.007873 -0.043915 0.003562 0.000652 0.004734 10 H -0.000007 -0.000055 0.002956 0.000954 0.002973 -0.037422 11 H -0.000000 0.000002 0.000659 0.003532 -0.044490 0.354292 12 O 0.000000 -0.000009 0.003136 -0.069627 0.302510 -0.071445 13 C -0.000000 0.000000 -0.000033 0.006108 -0.043980 -0.007898 14 H 0.000000 -0.000000 0.000006 0.000078 0.003081 0.000152 15 H 0.000000 -0.000000 -0.000020 -0.000344 -0.005246 0.005446 16 H 0.000000 0.000000 -0.000019 -0.000270 -0.005123 0.005789 17 C -0.000241 0.001434 -0.052698 0.250013 -0.053735 0.009681 18 C -0.000051 0.000088 -0.005462 -0.051396 -0.000069 -0.000078 19 C 0.000003 -0.000288 0.000118 0.007754 -0.000035 0.000002 20 C -0.000001 0.000022 0.000028 0.000011 0.000029 0.000000 21 C 0.000001 -0.000049 -0.000006 0.006816 0.000198 0.000003 22 C 0.000005 -0.000464 0.000242 -0.055017 -0.003583 0.000149 23 H -0.000001 -0.000006 0.000323 -0.006447 0.001687 -0.000099 24 H -0.000000 0.000000 -0.000001 -0.000189 -0.000006 -0.000000 25 H 0.000000 0.000000 0.000000 0.000007 0.000000 0.000000 26 H 0.000000 -0.000002 -0.000003 -0.000136 -0.000001 -0.000000 27 Br 0.000471 0.000949 -0.001510 -0.010745 0.000138 0.000123 28 H 0.386917 -0.033637 0.003142 0.000085 0.000006 -0.000000 29 H 0.362900 -0.035053 -0.004649 -0.000181 -0.000030 -0.000002 30 H 0.362284 -0.035203 -0.005722 -0.000416 -0.000011 -0.000004 7 8 9 10 11 12 1 C 0.000270 -0.007668 0.006566 -0.000007 -0.000000 0.000000 2 O 0.004112 -0.071033 -0.007873 -0.000055 0.000002 -0.000009 3 C 0.011047 0.439688 -0.043915 0.002956 0.000659 0.003136 4 C -0.031721 -0.069454 0.003562 0.000954 0.003532 -0.069627 5 C 0.011095 -0.054666 0.000652 0.002973 -0.044490 0.302510 6 C 0.501094 -0.029253 0.004734 -0.037422 0.354292 -0.071445 7 C 4.861592 0.501190 -0.039266 0.355708 -0.039157 0.004122 8 C 0.501190 5.151725 0.353978 -0.037350 0.004715 0.000086 9 H -0.039266 0.353978 0.595267 -0.005430 -0.000174 0.000002 10 H 0.355708 -0.037350 -0.005430 0.593381 -0.005440 -0.000055 11 H -0.039157 0.004715 -0.000174 -0.005440 0.595932 -0.008003 12 O 0.004122 0.000086 0.000002 -0.000055 -0.008003 8.199217 13 C 0.000289 -0.000002 -0.000000 -0.000007 0.006537 0.250567 14 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000067 -0.033893 15 H -0.000117 -0.000001 0.000000 0.000003 0.001683 -0.035354 16 H -0.000129 -0.000005 0.000000 0.000003 0.001620 -0.034924 17 C -0.000692 0.009655 -0.000130 0.000009 -0.000130 -0.002279 18 C 0.000021 0.000146 -0.000004 0.000000 -0.000000 -0.000515 19 C -0.000000 0.000004 -0.000000 0.000000 -0.000000 -0.000058 20 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000022 21 C -0.000000 0.000003 -0.000000 0.000000 -0.000000 -0.000190 22 C 0.000008 -0.000073 -0.000000 0.000000 -0.000003 0.003126 23 H -0.000016 -0.000016 0.000001 -0.000000 0.000004 0.000518 24 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000001 25 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 27 Br -0.000050 -0.000432 0.000007 -0.000001 0.000003 0.000017 28 H 0.000000 0.000139 -0.000070 -0.000000 -0.000000 -0.000000 29 H -0.000148 0.006052 0.001605 0.000002 0.000000 0.000000 30 H -0.000093 0.004992 0.001602 0.000004 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 0.000000 0.000000 -0.000241 -0.000051 2 O 0.000000 -0.000000 -0.000000 0.000000 0.001434 0.000088 3 C -0.000033 0.000006 -0.000020 -0.000019 -0.052698 -0.005462 4 C 0.006108 0.000078 -0.000344 -0.000270 0.250013 -0.051396 5 C -0.043980 0.003081 -0.005246 -0.005123 -0.053735 -0.000069 6 C -0.007898 0.000152 0.005446 0.005789 0.009681 -0.000078 7 C 0.000289 0.000000 -0.000117 -0.000129 -0.000692 0.000021 8 C -0.000002 -0.000000 -0.000001 -0.000005 0.009655 0.000146 9 H -0.000000 -0.000000 0.000000 0.000000 -0.000130 -0.000004 10 H -0.000007 -0.000000 0.000003 0.000003 0.000009 0.000000 11 H 0.006537 -0.000067 0.001683 0.001620 -0.000130 -0.000000 12 O 0.250567 -0.033893 -0.035354 -0.034924 -0.002279 -0.000515 13 C 4.891179 0.386777 0.362048 0.363153 -0.000040 0.000007 14 H 0.386777 0.536697 -0.032500 -0.031220 -0.000051 0.000003 15 H 0.362048 -0.032500 0.604224 -0.049649 0.000052 -0.000001 16 H 0.363153 -0.031220 -0.049649 0.596420 0.000022 -0.000001 17 C -0.000040 -0.000051 0.000052 0.000022 4.881818 0.504271 18 C 0.000007 0.000003 -0.000001 -0.000001 0.504271 4.846974 19 C -0.000000 0.000000 -0.000000 0.000000 -0.024975 0.492421 20 C -0.000001 -0.000000 0.000000 0.000000 -0.035980 -0.025142 21 C 0.000004 0.000001 0.000000 -0.000000 -0.019031 -0.044516 22 C -0.000050 0.000021 -0.000010 0.000005 0.518324 -0.024940 23 H -0.000018 -0.000003 0.000003 0.000002 -0.040555 0.005766 24 H 0.000000 0.000000 -0.000000 0.000000 0.003740 0.000914 25 H -0.000000 -0.000000 0.000000 0.000000 0.000792 0.004019 26 H 0.000000 0.000000 0.000000 -0.000000 0.004489 -0.039265 27 Br -0.000007 -0.000001 0.000000 0.000002 -0.061398 0.266630 28 H 0.000000 -0.000000 0.000000 -0.000000 -0.000062 0.000031 29 H 0.000000 -0.000000 0.000000 -0.000000 0.000026 0.000003 30 H 0.000000 0.000000 -0.000000 0.000000 0.000036 -0.000004 19 20 21 22 23 24 1 C 0.000003 -0.000001 0.000001 0.000005 -0.000001 -0.000000 2 O -0.000288 0.000022 -0.000049 -0.000464 -0.000006 0.000000 3 C 0.000118 0.000028 -0.000006 0.000242 0.000323 -0.000001 4 C 0.007754 0.000011 0.006816 -0.055017 -0.006447 -0.000189 5 C -0.000035 0.000029 0.000198 -0.003583 0.001687 -0.000006 6 C 0.000002 0.000000 0.000003 0.000149 -0.000099 -0.000000 7 C -0.000000 0.000000 -0.000000 0.000008 -0.000016 0.000000 8 C 0.000004 0.000000 0.000003 -0.000073 -0.000016 -0.000000 9 H -0.000000 0.000000 -0.000000 -0.000000 0.000001 0.000000 10 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 -0.000003 0.000004 0.000000 12 O -0.000058 0.000022 -0.000190 0.003126 0.000518 -0.000001 13 C -0.000000 -0.000001 0.000004 -0.000050 -0.000018 0.000000 14 H 0.000000 -0.000000 0.000001 0.000021 -0.000003 0.000000 15 H -0.000000 0.000000 0.000000 -0.000010 0.000003 -0.000000 16 H 0.000000 0.000000 -0.000000 0.000005 0.000002 0.000000 17 C -0.024975 -0.035980 -0.019031 0.518324 -0.040555 0.003740 18 C 0.492421 -0.025142 -0.044516 -0.024940 0.005766 0.000914 19 C 4.998422 0.515700 -0.025585 -0.054800 0.000472 0.004338 20 C 0.515700 4.872792 0.539435 -0.026994 0.004701 -0.042694 21 C -0.025585 0.539435 4.887216 0.514231 -0.044633 0.356500 22 C -0.054800 -0.026994 0.514231 4.937290 0.356089 -0.037742 23 H 0.000472 0.004701 -0.044633 0.356089 0.591250 -0.005448 24 H 0.004338 -0.042694 0.356500 -0.037742 -0.005448 0.595338 25 H -0.040299 0.358088 -0.040987 0.004311 -0.000191 -0.005147 26 H 0.357130 -0.041632 0.004401 0.000520 0.000017 -0.000175 27 Br -0.070696 0.005798 0.000015 0.006605 -0.000128 0.000009 28 H 0.000001 -0.000000 0.000000 0.000002 -0.000000 0.000000 29 H 0.000001 0.000000 -0.000000 -0.000002 -0.000000 0.000000 30 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000471 0.386917 0.362900 0.362284 2 O 0.000000 -0.000002 0.000949 -0.033637 -0.035053 -0.035203 3 C 0.000000 -0.000003 -0.001510 0.003142 -0.004649 -0.005722 4 C 0.000007 -0.000136 -0.010745 0.000085 -0.000181 -0.000416 5 C 0.000000 -0.000001 0.000138 0.000006 -0.000030 -0.000011 6 C 0.000000 -0.000000 0.000123 -0.000000 -0.000002 -0.000004 7 C -0.000000 0.000000 -0.000050 0.000000 -0.000148 -0.000093 8 C 0.000000 -0.000000 -0.000432 0.000139 0.006052 0.004992 9 H -0.000000 0.000000 0.000007 -0.000070 0.001605 0.001602 10 H -0.000000 -0.000000 -0.000001 -0.000000 0.000002 0.000004 11 H -0.000000 0.000000 0.000003 -0.000000 0.000000 0.000000 12 O 0.000000 -0.000000 0.000017 -0.000000 0.000000 -0.000000 13 C -0.000000 0.000000 -0.000007 0.000000 0.000000 0.000000 14 H -0.000000 0.000000 -0.000001 -0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 16 H 0.000000 -0.000000 0.000002 -0.000000 -0.000000 0.000000 17 C 0.000792 0.004489 -0.061398 -0.000062 0.000026 0.000036 18 C 0.004019 -0.039265 0.266630 0.000031 0.000003 -0.000004 19 C -0.040299 0.357130 -0.070696 0.000001 0.000001 -0.000000 20 C 0.358088 -0.041632 0.005798 -0.000000 0.000000 0.000000 21 C -0.040987 0.004401 0.000015 0.000000 -0.000000 0.000000 22 C 0.004311 0.000520 0.006605 0.000002 -0.000002 0.000000 23 H -0.000191 0.000017 -0.000128 -0.000000 -0.000000 0.000000 24 H -0.005147 -0.000175 0.000009 0.000000 0.000000 -0.000000 25 H 0.591728 -0.005547 -0.000161 -0.000000 0.000000 0.000000 26 H -0.005547 0.573579 -0.002245 0.000000 -0.000000 -0.000000 27 Br -0.000161 -0.002245 35.008772 -0.000029 0.000353 0.000034 28 H -0.000000 0.000000 -0.000029 0.535540 -0.030379 -0.033172 29 H 0.000000 -0.000000 0.000353 -0.030379 0.593388 -0.049260 30 H 0.000000 -0.000000 0.000034 -0.033172 -0.049260 0.606115 Mulliken charges: 1 1 C -0.213783 2 O -0.507143 3 C 0.369923 4 C -0.107273 5 C 0.357208 6 C -0.203528 7 C -0.139159 8 C -0.202420 9 H 0.128888 10 H 0.129774 11 H 0.128486 12 O -0.506971 13 C -0.214632 14 H 0.170918 15 H 0.149783 16 H 0.154325 17 C 0.107635 18 C 0.070150 19 C -0.159628 20 C -0.124180 21 C -0.133825 22 C -0.137248 23 H 0.136730 24 H 0.130564 25 H 0.133388 26 H 0.148871 27 Br -0.142526 28 H 0.171485 29 H 0.155372 30 H 0.148818 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.261892 2 O -0.507143 3 C 0.369923 4 C -0.107273 5 C 0.357208 6 C -0.075042 7 C -0.009385 8 C -0.073532 12 O -0.506971 13 C 0.260394 17 C 0.107635 18 C 0.070150 19 C -0.010757 20 C 0.009208 21 C -0.003261 22 C -0.000518 27 Br -0.142526 Electronic spatial extent (au): = 4570.9104 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6985 Y= 0.3862 Z= 0.9162 Tot= 1.9681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.5729 YY= -95.3139 ZZ= -109.4345 XY= -0.2195 XZ= -3.6216 YZ= -3.2514 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5342 YY= 5.7932 ZZ= -8.3274 XY= -0.2195 XZ= -3.6216 YZ= -3.2514 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.4297 YYY= -42.3491 ZZZ= -46.6890 XYY= 13.4177 XXY= 6.8452 XXZ= -20.4528 XZZ= -12.4686 YZZ= -5.8810 YYZ= -6.0202 XYZ= -16.8317 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2608.4296 YYYY= -1811.8415 ZZZZ= -957.1917 XXXY= 31.6972 XXXZ= 18.3610 YYYX= 95.9909 YYYZ= -37.9852 ZZZX= 59.3527 ZZZY= 49.8424 XXYY= -740.8928 XXZZ= -644.3062 YYZZ= -438.4998 XXYZ= 4.1111 YYXZ= -5.0007 ZZXY= 13.9486 N-N= 1.580400155963D+03 E-N=-1.090311906042D+04 KE= 3.241183545749D+03 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030981 0.000001374 0.000024143 2 8 0.000030130 0.000011368 0.000066843 3 6 0.000013336 0.000001951 0.000029604 4 6 -0.000080715 0.000023764 -0.000027470 5 6 0.000057039 0.000009190 0.000052490 6 6 0.000006359 0.000015832 -0.000048931 7 6 0.000021199 -0.000001747 0.000016190 8 6 -0.000031426 -0.000040677 -0.000017658 9 1 0.000011961 0.000020579 0.000002211 10 1 -0.000001049 0.000003050 0.000006353 11 1 -0.000017348 0.000010735 -0.000001106 12 8 -0.000027753 0.000031181 -0.000038413 13 6 -0.000010433 -0.000003632 0.000004078 14 1 0.000003629 -0.000008725 0.000001865 15 1 -0.000006530 -0.000013229 0.000007914 16 1 0.000003521 0.000002285 0.000021609 17 6 0.000053944 -0.000092472 0.000007336 18 6 -0.000058020 -0.000095724 0.000023289 19 6 0.000001862 0.000000294 0.000000796 20 6 -0.000002975 0.000019168 -0.000007288 21 6 0.000006487 0.000015525 0.000046315 22 6 -0.000001612 -0.000001476 -0.000025883 23 1 -0.000010403 -0.000011932 0.000006953 24 1 0.000002679 -0.000001446 -0.000000287 25 1 -0.000002079 -0.000003614 -0.000003801 26 1 0.000013988 -0.000028943 -0.000003451 27 35 0.000059530 0.000139298 -0.000061453 28 1 -0.000001112 -0.000002860 -0.000001362 29 1 0.000001953 -0.000006795 -0.000054397 30 1 -0.000005182 0.000007676 -0.000026488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139298 RMS 0.000032263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171311 RMS 0.000034391 Search for a local minimum. Step number 1 out of a maximum of 153 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 --- 0.00883 0.01456 0.01456 0.01650 0.01682 Eigenvalues --- 0.02006 0.02047 0.02062 0.02069 0.02084 Eigenvalues --- 0.02109 0.02119 0.02119 0.02131 0.02147 Eigenvalues --- 0.02149 0.02159 0.02159 0.02164 0.02169 Eigenvalues --- 0.02169 0.02180 0.02185 0.10021 0.10034 Eigenvalues --- 0.10662 0.10670 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17552 0.22000 0.22080 0.22490 0.23485 Eigenvalues --- 0.24481 0.24908 0.24998 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.33325 Eigenvalues --- 0.33884 0.33889 0.33924 0.33963 0.34629 Eigenvalues --- 0.34645 0.35182 0.35207 0.35224 0.35278 Eigenvalues --- 0.35441 0.35628 0.35633 0.41466 0.41518 Eigenvalues --- 0.41832 0.42094 0.42785 0.42788 0.44670 Eigenvalues --- 0.45393 0.45534 0.45915 0.45943 0.46566 Eigenvalues --- 0.46651 0.46731 0.51867 0.52324 RFO step: Lambda=-1.19990667D-06 EMin= 8.83123590D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00187395 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67936 0.00006 0.00000 0.00014 0.00014 2.67950 R2 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R3 2.07393 0.00002 0.00000 0.00005 0.00005 2.07398 R4 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 R5 2.57590 0.00000 0.00000 0.00000 0.00000 2.57590 R6 2.65986 -0.00005 0.00000 -0.00012 -0.00012 2.65973 R7 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R8 2.65858 -0.00000 0.00000 -0.00001 -0.00001 2.65857 R9 2.81785 -0.00007 0.00000 -0.00021 -0.00021 2.81764 R10 2.64911 0.00001 0.00000 0.00002 0.00002 2.64913 R11 2.58027 0.00000 0.00000 0.00000 0.00000 2.58027 R12 2.63166 0.00001 0.00000 0.00002 0.00002 2.63168 R13 2.04660 -0.00002 0.00000 -0.00004 -0.00004 2.04655 R14 2.63210 0.00004 0.00000 0.00009 0.00009 2.63219 R15 2.05380 -0.00000 0.00000 -0.00001 -0.00001 2.05379 R16 2.04668 -0.00000 0.00000 -0.00001 -0.00001 2.04667 R17 2.67932 0.00001 0.00000 0.00003 0.00003 2.67935 R18 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 R19 2.07526 0.00001 0.00000 0.00002 0.00002 2.07528 R20 2.07458 -0.00000 0.00000 -0.00001 -0.00001 2.07458 R21 2.64866 0.00002 0.00000 0.00004 0.00004 2.64870 R22 2.65226 0.00001 0.00000 0.00003 0.00003 2.65228 R23 2.63410 -0.00002 0.00000 -0.00004 -0.00004 2.63406 R24 3.61823 0.00016 0.00000 0.00092 0.00092 3.61915 R25 2.63431 -0.00001 0.00000 -0.00003 -0.00003 2.63428 R26 2.04964 -0.00003 0.00000 -0.00009 -0.00009 2.04956 R27 2.63663 0.00000 0.00000 0.00001 0.00001 2.63664 R28 2.05340 -0.00000 0.00000 -0.00000 -0.00000 2.05340 R29 2.63243 0.00001 0.00000 0.00003 0.00003 2.63247 R30 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 R31 2.05226 0.00000 0.00000 0.00001 0.00001 2.05227 A1 1.84592 -0.00002 0.00000 -0.00015 -0.00015 1.84578 A2 1.94508 0.00008 0.00000 0.00049 0.00049 1.94557 A3 1.94894 0.00003 0.00000 0.00017 0.00017 1.94910 A4 1.90866 -0.00002 0.00000 -0.00014 -0.00014 1.90852 A5 1.90612 -0.00002 0.00000 -0.00018 -0.00018 1.90594 A6 1.90775 -0.00004 0.00000 -0.00021 -0.00021 1.90754 A7 2.06929 0.00017 0.00000 0.00069 0.00069 2.06998 A8 2.01123 -0.00010 0.00000 -0.00040 -0.00040 2.01082 A9 2.16070 0.00010 0.00000 0.00039 0.00039 2.16109 A10 2.11122 0.00001 0.00000 0.00002 0.00002 2.11124 A11 2.06918 0.00004 0.00000 0.00013 0.00013 2.06931 A12 2.10674 -0.00002 0.00000 -0.00006 -0.00006 2.10668 A13 2.10722 -0.00002 0.00000 -0.00007 -0.00007 2.10715 A14 2.11050 -0.00003 0.00000 -0.00011 -0.00011 2.11039 A15 2.01478 -0.00009 0.00000 -0.00036 -0.00036 2.01443 A16 2.15789 0.00012 0.00000 0.00047 0.00047 2.15836 A17 2.07766 0.00000 0.00000 0.00002 0.00002 2.07768 A18 2.11274 -0.00001 0.00000 -0.00007 -0.00007 2.11267 A19 2.09276 0.00001 0.00000 0.00005 0.00005 2.09281 A20 2.12047 0.00001 0.00000 0.00004 0.00004 2.12051 A21 2.08125 -0.00001 0.00000 -0.00006 -0.00006 2.08120 A22 2.08146 0.00000 0.00000 0.00001 0.00001 2.08148 A23 2.07732 -0.00002 0.00000 -0.00010 -0.00010 2.07722 A24 2.11207 0.00002 0.00000 0.00012 0.00012 2.11219 A25 2.09380 0.00000 0.00000 -0.00002 -0.00002 2.09377 A26 2.06860 0.00011 0.00000 0.00045 0.00045 2.06905 A27 1.84585 -0.00000 0.00000 -0.00006 -0.00006 1.84579 A28 1.94963 -0.00001 0.00000 -0.00008 -0.00008 1.94955 A29 1.94746 0.00004 0.00000 0.00025 0.00025 1.94771 A30 1.90681 -0.00001 0.00000 -0.00015 -0.00015 1.90666 A31 1.90756 -0.00001 0.00000 -0.00006 -0.00006 1.90750 A32 1.90520 0.00001 0.00000 0.00009 0.00009 1.90529 A33 2.14664 -0.00009 0.00000 -0.00038 -0.00038 2.14626 A34 2.09392 0.00008 0.00000 0.00033 0.00033 2.09425 A35 2.04262 0.00001 0.00000 0.00005 0.00005 2.04268 A36 2.13118 -0.00001 0.00000 -0.00006 -0.00006 2.13112 A37 2.09700 0.00001 0.00000 0.00005 0.00005 2.09705 A38 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 A39 2.08532 0.00001 0.00000 0.00005 0.00005 2.08537 A40 2.08845 -0.00001 0.00000 -0.00003 -0.00003 2.08842 A41 2.10940 -0.00001 0.00000 -0.00002 -0.00002 2.10938 A42 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A43 2.08745 0.00000 0.00000 0.00001 0.00001 2.08746 A44 2.10438 -0.00000 0.00000 -0.00001 -0.00001 2.10437 A45 2.09126 -0.00000 0.00000 0.00001 0.00001 2.09126 A46 2.09961 0.00000 0.00000 0.00001 0.00001 2.09963 A47 2.09232 -0.00000 0.00000 -0.00002 -0.00002 2.09230 A48 2.12460 -0.00001 0.00000 -0.00005 -0.00005 2.12454 A49 2.06366 0.00002 0.00000 0.00013 0.00013 2.06379 A50 2.09493 -0.00001 0.00000 -0.00008 -0.00008 2.09485 D1 -3.08903 -0.00001 0.00000 0.00011 0.00011 -3.08892 D2 -1.01653 -0.00000 0.00000 0.00012 0.00012 -1.01641 D3 1.12262 0.00002 0.00000 0.00032 0.00032 1.12295 D4 3.04455 0.00002 0.00000 0.00083 0.00083 3.04538 D5 -0.10541 0.00002 0.00000 0.00082 0.00082 -0.10459 D6 3.12809 0.00000 0.00000 0.00016 0.00016 3.12825 D7 -0.00241 0.00000 0.00000 0.00003 0.00003 -0.00238 D8 -0.00540 0.00000 0.00000 0.00017 0.00017 -0.00522 D9 -3.13590 0.00000 0.00000 0.00004 0.00004 -3.13586 D10 -3.12958 -0.00001 0.00000 -0.00035 -0.00035 -3.12993 D11 0.00941 0.00001 0.00000 0.00043 0.00043 0.00984 D12 0.00319 -0.00001 0.00000 -0.00036 -0.00036 0.00282 D13 -3.14101 0.00001 0.00000 0.00042 0.00042 -3.14059 D14 0.00282 0.00000 0.00000 0.00011 0.00011 0.00294 D15 3.13977 0.00002 0.00000 0.00072 0.00072 3.14049 D16 3.13332 0.00000 0.00000 0.00025 0.00025 3.13357 D17 -0.01292 0.00002 0.00000 0.00086 0.00086 -0.01206 D18 -1.27167 0.00000 0.00000 0.00045 0.00045 -1.27122 D19 1.87264 0.00001 0.00000 0.00086 0.00086 1.87350 D20 1.88126 0.00000 0.00000 0.00031 0.00031 1.88157 D21 -1.25762 0.00001 0.00000 0.00071 0.00071 -1.25690 D22 0.00190 -0.00000 0.00000 -0.00020 -0.00020 0.00170 D23 3.13647 -0.00000 0.00000 -0.00015 -0.00015 3.13632 D24 -3.13465 -0.00002 0.00000 -0.00086 -0.00086 -3.13551 D25 -0.00008 -0.00002 0.00000 -0.00081 -0.00081 -0.00089 D26 -3.10084 -0.00006 0.00000 -0.00272 -0.00272 -3.10356 D27 0.03597 -0.00005 0.00000 -0.00209 -0.00209 0.03388 D28 -0.00424 0.00000 0.00000 0.00001 0.00001 -0.00423 D29 3.13992 -0.00000 0.00000 -0.00008 -0.00008 3.13984 D30 -3.13889 -0.00000 0.00000 -0.00004 -0.00004 -3.13893 D31 0.00527 -0.00000 0.00000 -0.00013 -0.00013 0.00514 D32 0.00173 0.00001 0.00000 0.00027 0.00027 0.00200 D33 -3.13729 -0.00001 0.00000 -0.00050 -0.00050 -3.13779 D34 3.14075 0.00001 0.00000 0.00036 0.00036 3.14111 D35 0.00173 -0.00001 0.00000 -0.00041 -0.00041 0.00132 D36 3.11933 0.00002 0.00000 0.00047 0.00047 3.11980 D37 -1.09116 -0.00001 0.00000 0.00021 0.00021 -1.09095 D38 1.04691 0.00001 0.00000 0.00045 0.00045 1.04736 D39 3.13429 0.00001 0.00000 0.00034 0.00034 3.13463 D40 -0.01505 -0.00001 0.00000 -0.00052 -0.00052 -0.01557 D41 -0.00995 -0.00000 0.00000 -0.00005 -0.00005 -0.01000 D42 3.12390 -0.00002 0.00000 -0.00091 -0.00091 3.12299 D43 -3.13640 -0.00002 0.00000 -0.00084 -0.00084 -3.13724 D44 0.00258 -0.00001 0.00000 -0.00035 -0.00035 0.00223 D45 0.00775 -0.00001 0.00000 -0.00046 -0.00046 0.00729 D46 -3.13645 0.00000 0.00000 0.00004 0.00004 -3.13642 D47 0.00569 0.00001 0.00000 0.00029 0.00029 0.00597 D48 -3.14029 0.00000 0.00000 0.00003 0.00003 -3.14026 D49 -3.12834 0.00002 0.00000 0.00113 0.00113 -3.12721 D50 0.00887 0.00002 0.00000 0.00087 0.00087 0.00974 D51 0.00114 -0.00000 0.00000 -0.00002 -0.00002 0.00112 D52 3.14108 -0.00000 0.00000 -0.00009 -0.00009 3.14099 D53 -3.13602 0.00000 0.00000 0.00024 0.00024 -3.13577 D54 0.00393 0.00000 0.00000 0.00017 0.00017 0.00410 D55 -0.00324 -0.00001 0.00000 -0.00048 -0.00048 -0.00372 D56 3.14002 -0.00000 0.00000 -0.00002 -0.00002 3.14000 D57 3.14002 -0.00001 0.00000 -0.00041 -0.00041 3.13961 D58 0.00009 0.00000 0.00000 0.00006 0.00006 0.00014 D59 -0.00136 0.00002 0.00000 0.00074 0.00074 -0.00063 D60 -3.14030 0.00001 0.00000 0.00023 0.00023 -3.14007 D61 3.13857 0.00001 0.00000 0.00027 0.00027 3.13885 D62 -0.00036 -0.00000 0.00000 -0.00023 -0.00023 -0.00059 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.006111 0.001800 NO RMS Displacement 0.001874 0.001200 NO Predicted change in Energy=-5.999535D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001293 -0.001010 0.000046 2 8 0 0.000248 0.000058 1.417973 3 6 0 1.197730 0.000461 2.069203 4 6 0 1.118866 0.123853 3.469035 5 6 0 2.312691 0.115826 4.213316 6 6 0 3.556389 -0.008555 3.578530 7 6 0 3.598911 -0.123079 2.191273 8 6 0 2.435750 -0.121624 1.424974 9 1 0 2.497507 -0.215701 0.347786 10 1 0 4.561455 -0.218025 1.695619 11 1 0 4.476964 -0.010115 4.148975 12 8 0 2.161729 0.240763 5.564604 13 6 0 3.324339 0.287887 6.374796 14 1 0 2.967148 0.410948 7.398928 15 1 0 3.906744 -0.640431 6.303682 16 1 0 3.967010 1.137706 6.110241 17 6 0 -0.202295 0.246135 4.149297 18 6 0 -0.983855 1.408341 4.094422 19 6 0 -2.220619 1.500097 4.730744 20 6 0 -2.702834 0.410035 5.453569 21 6 0 -1.945239 -0.758812 5.534593 22 6 0 -0.712989 -0.831792 4.888994 23 1 0 -0.121192 -1.740442 4.948670 24 1 0 -2.312977 -1.612497 6.097099 25 1 0 -3.666471 0.479636 5.950849 26 1 0 -2.793104 2.418646 4.661191 27 35 0 -0.358633 2.943676 3.135398 28 1 0 -1.050602 0.054145 -0.295215 29 1 0 0.535982 0.867001 -0.402947 30 1 0 0.440103 -0.921200 -0.405339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417928 0.000000 3 C 2.391458 1.363108 0.000000 4 C 3.647496 2.339548 1.407471 0.000000 5 C 4.808306 3.629701 2.419434 1.406853 0.000000 6 C 5.046058 4.161036 2.800254 2.443571 1.401859 7 C 4.216377 3.682869 2.407453 2.800763 2.408339 8 C 2.825622 2.438549 1.400938 2.443896 2.801139 9 H 2.531998 2.725463 2.167815 3.429015 3.884120 10 H 4.872446 4.574850 3.391452 3.887583 3.392225 11 H 6.104791 5.243993 3.883161 3.428861 2.168889 12 O 5.975066 4.682359 3.633850 2.343638 1.365422 13 C 7.195882 5.975158 4.810739 3.651639 2.392705 14 H 7.982781 6.689031 5.630746 4.352313 3.265507 15 H 7.444289 6.288170 5.067574 4.048656 2.735428 16 H 7.374184 6.248746 5.029138 4.014448 2.716494 17 C 4.161462 2.749856 2.519368 1.491032 2.519173 18 C 4.440227 3.180424 3.292864 2.542136 3.542872 19 C 5.436748 4.261082 4.584519 3.825979 4.768106 20 C 6.099852 4.874502 5.180355 4.315746 5.174966 21 C 5.914761 4.615990 4.739586 3.799259 4.543207 22 C 5.009843 3.639872 3.506382 2.507037 3.241799 23 H 5.246797 3.938262 3.614088 2.683777 3.148057 24 H 6.716757 5.463109 5.581276 4.658237 5.285124 25 H 7.005470 5.849939 6.241573 5.402355 6.237127 26 H 5.947707 4.916386 5.337863 4.689437 5.618960 27 Br 4.316167 3.426840 3.495934 3.200894 4.036659 28 H 1.091454 2.010529 3.263182 4.345231 5.625157 29 H 1.097501 2.086708 2.701912 3.985507 5.003083 30 H 1.098142 2.089654 2.747147 4.069844 5.090577 6 7 8 9 10 6 C 0.000000 7 C 1.392626 0.000000 8 C 2.430314 1.392896 0.000000 9 H 3.406149 2.149445 1.083050 0.000000 10 H 2.144618 1.086820 2.145033 2.465064 0.000000 11 H 1.082990 2.148566 3.405756 4.290636 2.463599 12 O 2.439616 3.684730 4.164487 5.247504 4.575829 13 C 2.821494 4.212618 5.045595 6.104269 4.866323 14 H 3.888268 5.272948 6.021141 7.094494 5.955262 15 H 2.819303 4.156239 5.121990 6.135067 4.673469 16 H 2.809286 4.133206 5.087475 6.098938 4.656206 17 C 3.810295 4.291776 3.810048 4.685478 5.378596 18 C 4.784094 5.193165 4.600048 5.366067 6.256978 19 C 6.080909 6.553666 5.936317 6.664457 7.626300 20 C 6.547432 7.116092 6.551128 7.314650 8.202837 21 C 5.887018 6.505347 6.040534 6.850980 7.574116 22 C 4.541214 5.135411 4.734800 5.595482 6.196298 23 H 4.289676 4.904923 4.644886 5.509134 5.901464 24 H 6.585232 7.240460 6.826556 7.625378 8.281026 25 H 7.618132 8.202649 7.621165 8.358973 9.289374 26 H 6.883279 7.308811 6.653344 7.316817 8.356805 27 Br 4.923356 5.094950 4.486668 5.090184 6.023004 28 H 6.019486 5.275604 3.891605 3.615985 5.960930 29 H 5.073620 4.134219 2.815633 2.362926 4.667515 30 H 5.139589 4.166228 2.823468 2.301703 4.679105 11 12 13 14 15 11 H 0.000000 12 O 2.725299 0.000000 13 C 2.524208 1.417848 0.000000 14 H 3.608189 2.010574 1.091593 0.000000 15 H 2.316293 2.089932 1.098193 1.785441 0.000000 16 H 2.328972 2.088365 1.097819 1.785669 1.789643 17 C 4.686270 2.755310 4.170340 4.542316 4.723513 18 C 5.642299 3.663246 5.001606 5.246425 5.744237 19 C 6.890342 4.635323 5.909223 5.934507 6.678366 20 C 7.309445 4.868773 6.098393 5.994424 6.746309 21 C 6.612502 4.226966 5.437828 5.382902 5.903492 22 C 5.306448 3.141787 4.445369 4.624670 4.835276 23 H 4.977608 3.084847 4.244955 4.491112 4.389801 24 H 7.243350 4.872486 5.955494 5.802483 6.298612 25 H 8.354767 5.845867 7.006277 6.790180 7.663721 26 H 7.682131 5.487231 6.700723 6.686296 7.546104 27 Br 5.756320 4.422557 5.577741 5.971032 6.409157 28 H 7.092880 6.685161 7.980213 8.687316 8.282703 29 H 6.084461 6.216662 7.351742 8.184607 7.655930 30 H 6.153706 6.320947 7.466655 8.310665 7.556943 16 17 18 19 20 16 H 0.000000 17 C 4.692900 0.000000 18 C 5.352367 1.401632 0.000000 19 C 6.349889 2.446249 1.393883 0.000000 20 C 6.741479 2.825010 2.408066 1.394003 0.000000 21 C 6.235611 2.442707 2.773970 2.413437 1.395248 22 C 5.222333 1.403526 2.392261 2.781312 2.412543 23 H 5.132873 2.142910 3.374724 3.867322 3.397697 24 H 6.855802 3.421026 3.860407 3.400543 2.157951 25 H 7.663452 3.911602 3.391938 2.149532 1.086614 26 H 7.031337 3.419669 2.148331 1.084578 2.161141 27 Br 5.551794 2.886029 1.915172 2.845354 4.157948 28 H 8.208557 4.528816 4.594259 5.359102 5.992082 29 H 7.366604 4.653327 4.778000 5.861266 6.708019 30 H 7.689665 4.745530 5.263294 6.270683 6.780636 21 22 23 24 25 21 C 0.000000 22 C 1.393042 0.000000 23 H 2.152684 1.086015 0.000000 24 H 1.086471 2.151506 2.477737 0.000000 25 H 2.160940 3.401535 4.301408 2.496068 0.000000 26 H 3.402639 3.865763 4.951744 4.306096 2.487117 27 Br 4.688484 4.177898 5.028449 5.774932 4.994002 28 H 5.953817 5.270189 5.619847 6.725545 6.785067 29 H 6.637327 5.696531 5.989194 7.517650 7.627672 30 H 6.403047 5.419186 5.445330 7.095000 7.695935 26 27 28 29 30 26 H 0.000000 27 Br 2.920676 0.000000 28 H 5.761349 4.538427 0.000000 29 H 6.255870 4.199143 1.785942 0.000000 30 H 6.875894 5.302081 1.784832 1.790771 0.000000 Stoichiometry C14H13BrO2 Framework group C1[X(C14H13BrO2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.565642 -3.283786 1.536708 2 8 0 0.261361 -1.922428 1.282470 3 6 0 1.231045 -1.125275 0.751128 4 6 0 0.818564 0.177823 0.415316 5 6 0 1.767406 1.065813 -0.123580 6 6 0 3.095221 0.664792 -0.326800 7 6 0 3.468580 -0.633579 0.011195 8 6 0 2.554924 -1.536730 0.549443 9 1 0 2.873056 -2.539536 0.806678 10 1 0 4.496762 -0.948456 -0.146520 11 1 0 3.826214 1.345082 -0.745994 12 8 0 1.298072 2.311578 -0.427183 13 6 0 2.186847 3.245141 -1.017803 14 1 0 1.597375 4.147624 -1.189914 15 1 0 3.027105 3.483160 -0.351963 16 1 0 2.578631 2.879613 -1.975979 17 6 0 -0.590208 0.611886 0.639204 18 6 0 -1.659766 0.168203 -0.150581 19 6 0 -2.971465 0.579520 0.080010 20 6 0 -3.239435 1.465713 1.122170 21 6 0 -2.195686 1.932654 1.921714 22 6 0 -0.891938 1.507278 1.677048 23 1 0 -0.077182 1.867503 2.298208 24 1 0 -2.395590 2.624667 2.735088 25 1 0 -4.261198 1.788073 1.303315 26 1 0 -3.769232 0.210211 -0.555197 27 35 0 -1.345086 -1.031029 -1.610275 28 1 0 -0.360412 -3.731208 1.902099 29 1 0 0.883953 -3.801733 0.622970 30 1 0 1.344680 -3.388912 2.303496 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4308766 0.3401168 0.2753907 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 583 primitive gaussians, 296 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1580.4086766532 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 296 RedAO= T EigKep= 3.52D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "/scratch/webmo-13362/609867/Gau-12661.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000313 0.000058 0.000204 Ang= 0.04 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) = -3263.44878818 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0069 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005329 -0.000013706 0.000034888 2 8 0.000027627 0.000009697 -0.000030044 3 6 -0.000003866 0.000004604 -0.000020043 4 6 -0.000030576 -0.000000608 -0.000009552 5 6 0.000019384 -0.000071662 0.000043569 6 6 -0.000013814 0.000016936 0.000007858 7 6 -0.000007247 0.000009438 0.000005140 8 6 -0.000030460 0.000000698 -0.000004633 9 1 -0.000010369 -0.000000219 -0.000016723 10 1 -0.000000257 -0.000001631 0.000001963 11 1 0.000007461 0.000004309 0.000019056 12 8 0.000019948 0.000071519 -0.000026008 13 6 -0.000003584 -0.000027967 -0.000023470 14 1 0.000001322 0.000001913 0.000002387 15 1 0.000005365 -0.000002148 -0.000018705 16 1 -0.000003500 0.000004676 0.000008495 17 6 0.000022258 -0.000031195 0.000000913 18 6 -0.000012545 -0.000017434 0.000028289 19 6 0.000013603 0.000027471 -0.000016663 20 6 0.000001564 -0.000003530 0.000003828 21 6 -0.000009173 0.000001057 -0.000011468 22 6 0.000000533 0.000023568 0.000004442 23 1 -0.000002647 0.000000339 -0.000001416 24 1 0.000002531 -0.000000054 0.000002226 25 1 0.000000345 0.000000072 -0.000000140 26 1 -0.000006647 -0.000001081 -0.000003585 27 35 -0.000014686 -0.000004708 0.000008875 28 1 -0.000001091 0.000002386 0.000000342 29 1 0.000005529 0.000001949 0.000004990 30 1 0.000017666 -0.000004688 0.000005189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071662 RMS 0.000017696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100415 RMS 0.000020156 Search for a local minimum. Step number 2 out of a maximum of 153 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= -5.43D-07 DEPred=-6.00D-07 R= 9.06D-01 Trust test= 9.06D-01 RLast= 5.30D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00888 0.01328 0.01458 0.01647 0.01682 Eigenvalues --- 0.01749 0.02008 0.02059 0.02067 0.02082 Eigenvalues --- 0.02095 0.02110 0.02120 0.02129 0.02142 Eigenvalues --- 0.02159 0.02159 0.02163 0.02167 0.02169 Eigenvalues --- 0.02176 0.02184 0.02242 0.10017 0.10095 Eigenvalues --- 0.10665 0.10687 0.15682 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16141 Eigenvalues --- 0.17339 0.21996 0.22070 0.22488 0.23408 Eigenvalues --- 0.24313 0.24597 0.24916 0.24998 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.32705 0.33808 Eigenvalues --- 0.33884 0.33924 0.33955 0.34436 0.34638 Eigenvalues --- 0.34647 0.35181 0.35207 0.35224 0.35281 Eigenvalues --- 0.35445 0.35628 0.36191 0.41487 0.41801 Eigenvalues --- 0.41831 0.42090 0.42784 0.43864 0.44637 Eigenvalues --- 0.45490 0.45848 0.45934 0.46245 0.46596 Eigenvalues --- 0.46664 0.46768 0.52060 0.53504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.79277769D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31146 -0.31146 Iteration 1 RMS(Cart)= 0.00075715 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67950 -0.00005 0.00004 -0.00011 -0.00006 2.67943 R2 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R3 2.07398 0.00000 0.00001 0.00000 0.00002 2.07400 R4 2.07519 0.00001 0.00000 0.00002 0.00002 2.07521 R5 2.57590 -0.00006 0.00000 -0.00009 -0.00009 2.57581 R6 2.65973 0.00002 -0.00004 0.00006 0.00002 2.65975 R7 2.64739 -0.00003 0.00000 -0.00006 -0.00006 2.64733 R8 2.65857 0.00003 -0.00000 0.00007 0.00006 2.65863 R9 2.81764 0.00001 -0.00006 0.00005 -0.00002 2.81763 R10 2.64913 -0.00003 0.00001 -0.00005 -0.00005 2.64909 R11 2.58027 -0.00005 0.00000 -0.00009 -0.00009 2.58018 R12 2.63168 -0.00000 0.00001 -0.00001 -0.00000 2.63168 R13 2.04655 0.00002 -0.00001 0.00004 0.00003 2.04659 R14 2.63219 0.00000 0.00003 -0.00001 0.00002 2.63221 R15 2.05379 -0.00000 -0.00000 -0.00000 -0.00000 2.05379 R16 2.04667 0.00002 -0.00000 0.00004 0.00004 2.04671 R17 2.67935 -0.00002 0.00001 -0.00004 -0.00003 2.67931 R18 2.06281 0.00000 -0.00000 0.00001 0.00000 2.06282 R19 2.07528 0.00001 0.00001 0.00001 0.00002 2.07531 R20 2.07458 -0.00000 -0.00000 -0.00000 -0.00000 2.07457 R21 2.64870 0.00001 0.00001 0.00002 0.00003 2.64873 R22 2.65228 -0.00001 0.00001 -0.00003 -0.00002 2.65226 R23 2.63406 -0.00002 -0.00001 -0.00003 -0.00004 2.63401 R24 3.61915 -0.00001 0.00029 -0.00015 0.00014 3.61929 R25 2.63428 -0.00000 -0.00001 -0.00000 -0.00001 2.63427 R26 2.04956 0.00000 -0.00003 0.00002 -0.00001 2.04954 R27 2.63664 -0.00000 0.00000 -0.00000 -0.00000 2.63664 R28 2.05340 -0.00000 -0.00000 -0.00000 -0.00000 2.05340 R29 2.63247 0.00001 0.00001 0.00001 0.00002 2.63249 R30 2.05313 0.00000 -0.00000 0.00000 0.00000 2.05313 R31 2.05227 -0.00000 0.00000 -0.00001 -0.00000 2.05227 A1 1.84578 0.00001 -0.00005 0.00008 0.00003 1.84581 A2 1.94557 -0.00001 0.00015 -0.00013 0.00003 1.94560 A3 1.94910 -0.00001 0.00005 -0.00009 -0.00004 1.94907 A4 1.90852 0.00000 -0.00004 0.00005 0.00000 1.90852 A5 1.90594 0.00001 -0.00006 0.00012 0.00007 1.90601 A6 1.90754 -0.00000 -0.00007 -0.00002 -0.00008 1.90745 A7 2.06998 -0.00010 0.00021 -0.00042 -0.00021 2.06977 A8 2.01082 0.00006 -0.00013 0.00024 0.00011 2.01094 A9 2.16109 -0.00008 0.00012 -0.00032 -0.00020 2.16090 A10 2.11124 0.00002 0.00001 0.00007 0.00008 2.11132 A11 2.06931 -0.00003 0.00004 -0.00012 -0.00008 2.06923 A12 2.10668 0.00002 -0.00002 0.00007 0.00006 2.10673 A13 2.10715 0.00001 -0.00002 0.00005 0.00002 2.10717 A14 2.11039 0.00001 -0.00004 0.00006 0.00002 2.11041 A15 2.01443 0.00005 -0.00011 0.00022 0.00011 2.01453 A16 2.15836 -0.00006 0.00015 -0.00027 -0.00013 2.15823 A17 2.07768 0.00000 0.00001 0.00000 0.00001 2.07769 A18 2.11267 -0.00001 -0.00002 -0.00007 -0.00009 2.11258 A19 2.09281 0.00001 0.00002 0.00006 0.00008 2.09289 A20 2.12051 0.00000 0.00001 -0.00001 0.00001 2.12052 A21 2.08120 -0.00000 -0.00002 -0.00000 -0.00002 2.08118 A22 2.08148 0.00000 0.00000 0.00001 0.00001 2.08149 A23 2.07722 -0.00000 -0.00003 -0.00001 -0.00004 2.07719 A24 2.11219 -0.00001 0.00004 -0.00007 -0.00003 2.11216 A25 2.09377 0.00001 -0.00001 0.00007 0.00007 2.09384 A26 2.06905 -0.00009 0.00014 -0.00035 -0.00021 2.06884 A27 1.84579 0.00001 -0.00002 0.00005 0.00003 1.84582 A28 1.94955 -0.00002 -0.00003 -0.00008 -0.00010 1.94945 A29 1.94771 0.00000 0.00008 -0.00001 0.00006 1.94777 A30 1.90666 0.00001 -0.00005 0.00009 0.00005 1.90671 A31 1.90750 -0.00001 -0.00002 -0.00003 -0.00005 1.90745 A32 1.90529 0.00000 0.00003 -0.00002 0.00001 1.90530 A33 2.14626 0.00000 -0.00012 0.00004 -0.00008 2.14617 A34 2.09425 0.00002 0.00010 0.00005 0.00016 2.09441 A35 2.04268 -0.00002 0.00002 -0.00009 -0.00007 2.04260 A36 2.13112 0.00003 -0.00002 0.00011 0.00009 2.13121 A37 2.09705 0.00001 0.00002 0.00002 0.00004 2.09709 A38 2.05498 -0.00004 -0.00000 -0.00013 -0.00013 2.05485 A39 2.08537 -0.00001 0.00002 -0.00005 -0.00003 2.08534 A40 2.08842 0.00001 -0.00001 0.00004 0.00003 2.08845 A41 2.10938 0.00000 -0.00001 0.00001 0.00000 2.10938 A42 2.09135 -0.00000 -0.00000 -0.00002 -0.00002 2.09134 A43 2.08746 0.00000 0.00000 0.00000 0.00001 2.08747 A44 2.10437 0.00000 -0.00000 0.00001 0.00001 2.10438 A45 2.09126 0.00001 0.00000 0.00003 0.00003 2.09129 A46 2.09963 -0.00000 0.00000 -0.00001 -0.00000 2.09962 A47 2.09230 -0.00000 -0.00001 -0.00002 -0.00002 2.09227 A48 2.12454 0.00001 -0.00002 0.00003 0.00001 2.12455 A49 2.06379 -0.00000 0.00004 -0.00002 0.00002 2.06381 A50 2.09485 -0.00000 -0.00002 -0.00001 -0.00003 2.09482 D1 -3.08892 -0.00000 0.00003 -0.00026 -0.00023 -3.08915 D2 -1.01641 0.00000 0.00004 -0.00023 -0.00019 -1.01660 D3 1.12295 -0.00002 0.00010 -0.00041 -0.00031 1.12264 D4 3.04538 0.00001 0.00026 0.00039 0.00065 3.04602 D5 -0.10459 0.00001 0.00025 0.00024 0.00050 -0.10409 D6 3.12825 -0.00000 0.00005 -0.00020 -0.00014 3.12811 D7 -0.00238 -0.00001 0.00001 -0.00023 -0.00022 -0.00260 D8 -0.00522 -0.00000 0.00005 -0.00005 -0.00000 -0.00522 D9 -3.13586 -0.00000 0.00001 -0.00009 -0.00008 -3.13594 D10 -3.12993 0.00000 -0.00011 0.00010 -0.00001 -3.12994 D11 0.00984 0.00000 0.00013 0.00009 0.00022 0.01006 D12 0.00282 -0.00000 -0.00011 -0.00005 -0.00017 0.00266 D13 -3.14059 -0.00000 0.00013 -0.00006 0.00006 -3.14053 D14 0.00294 0.00000 0.00004 0.00014 0.00018 0.00311 D15 3.14049 -0.00001 0.00022 -0.00045 -0.00023 3.14026 D16 3.13357 0.00000 0.00008 0.00018 0.00025 3.13382 D17 -0.01206 -0.00001 0.00027 -0.00042 -0.00015 -0.01221 D18 -1.27122 -0.00000 0.00014 -0.00026 -0.00012 -1.27134 D19 1.87350 -0.00000 0.00027 -0.00037 -0.00010 1.87339 D20 1.88157 -0.00000 0.00010 -0.00029 -0.00020 1.88137 D21 -1.25690 -0.00000 0.00022 -0.00040 -0.00018 -1.25708 D22 0.00170 -0.00000 -0.00006 -0.00012 -0.00019 0.00151 D23 3.13632 -0.00001 -0.00005 -0.00023 -0.00028 3.13604 D24 -3.13551 0.00001 -0.00027 0.00052 0.00026 -3.13526 D25 -0.00089 0.00001 -0.00025 0.00042 0.00017 -0.00073 D26 -3.10356 -0.00002 -0.00085 -0.00041 -0.00126 -3.10481 D27 0.03388 -0.00003 -0.00065 -0.00102 -0.00168 0.03220 D28 -0.00423 0.00000 0.00000 0.00001 0.00001 -0.00422 D29 3.13984 0.00000 -0.00003 0.00006 0.00004 3.13988 D30 -3.13893 0.00000 -0.00001 0.00012 0.00010 -3.13883 D31 0.00514 0.00000 -0.00004 0.00017 0.00013 0.00526 D32 0.00200 0.00000 0.00008 0.00008 0.00016 0.00216 D33 -3.13779 0.00000 -0.00016 0.00009 -0.00007 -3.13786 D34 3.14111 0.00000 0.00011 0.00002 0.00014 3.14125 D35 0.00132 -0.00000 -0.00013 0.00004 -0.00009 0.00123 D36 3.11980 0.00001 0.00015 0.00089 0.00103 3.12084 D37 -1.09095 0.00002 0.00006 0.00099 0.00105 -1.08990 D38 1.04736 0.00001 0.00014 0.00090 0.00103 1.04839 D39 3.13463 -0.00000 0.00011 -0.00024 -0.00014 3.13449 D40 -0.01557 -0.00000 -0.00016 -0.00000 -0.00016 -0.01573 D41 -0.01000 -0.00000 -0.00002 -0.00014 -0.00015 -0.01016 D42 3.12299 0.00000 -0.00028 0.00010 -0.00018 3.12281 D43 -3.13724 0.00001 -0.00026 0.00031 0.00005 -3.13719 D44 0.00223 0.00000 -0.00011 0.00008 -0.00003 0.00220 D45 0.00729 0.00000 -0.00014 0.00021 0.00006 0.00736 D46 -3.13642 -0.00000 0.00001 -0.00003 -0.00002 -3.13643 D47 0.00597 0.00000 0.00009 0.00005 0.00014 0.00611 D48 -3.14026 0.00000 0.00001 0.00018 0.00019 -3.14007 D49 -3.12721 -0.00000 0.00035 -0.00019 0.00016 -3.12705 D50 0.00974 0.00000 0.00027 -0.00006 0.00021 0.00995 D51 0.00112 -0.00000 -0.00000 -0.00002 -0.00003 0.00110 D52 3.14099 0.00000 -0.00003 0.00003 -0.00000 3.14099 D53 -3.13577 -0.00000 0.00008 -0.00015 -0.00008 -3.13585 D54 0.00410 -0.00000 0.00005 -0.00010 -0.00005 0.00404 D55 -0.00372 0.00000 -0.00015 0.00009 -0.00006 -0.00378 D56 3.14000 -0.00000 -0.00001 -0.00002 -0.00003 3.13997 D57 3.13961 0.00000 -0.00013 0.00004 -0.00008 3.13952 D58 0.00014 -0.00000 0.00002 -0.00007 -0.00005 0.00009 D59 -0.00063 -0.00000 0.00023 -0.00019 0.00004 -0.00059 D60 -3.14007 0.00000 0.00007 0.00005 0.00012 -3.13995 D61 3.13885 -0.00000 0.00009 -0.00007 0.00001 3.13886 D62 -0.00059 0.00000 -0.00007 0.00016 0.00009 -0.00050 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002667 0.001800 NO RMS Displacement 0.000757 0.001200 YES Predicted change in Energy=-1.396397D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000866 -0.001922 0.000072 2 8 0 0.000221 -0.000049 1.417965 3 6 0 1.197584 0.000723 2.069309 4 6 0 1.118683 0.124087 3.469150 5 6 0 2.312585 0.116223 4.213370 6 6 0 3.556264 -0.007748 3.578520 7 6 0 3.598753 -0.122255 2.191262 8 6 0 2.435551 -0.121166 1.425009 9 1 0 2.497222 -0.215157 0.347789 10 1 0 4.561309 -0.216918 1.695582 11 1 0 4.476842 -0.008915 4.148993 12 8 0 2.161859 0.241383 5.564615 13 6 0 3.324729 0.287082 6.374485 14 1 0 2.967960 0.409537 7.398839 15 1 0 3.906447 -0.641601 6.302347 16 1 0 3.967920 1.136677 6.110485 17 6 0 -0.202455 0.246258 4.149458 18 6 0 -0.983969 1.408522 4.094683 19 6 0 -2.220795 1.500339 4.730825 20 6 0 -2.703124 0.410279 5.453567 21 6 0 -1.945567 -0.758588 5.534625 22 6 0 -0.713274 -0.831637 4.889094 23 1 0 -0.121604 -1.740370 4.948740 24 1 0 -2.313371 -1.612272 6.097088 25 1 0 -3.666820 0.479888 5.950732 26 1 0 -2.793266 2.418882 4.661179 27 35 0 -0.358588 2.944096 3.136002 28 1 0 -1.050087 0.052823 -0.295590 29 1 0 0.536371 0.865960 -0.403272 30 1 0 0.440953 -0.922231 -0.404614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417895 0.000000 3 C 2.391240 1.363058 0.000000 4 C 3.647433 2.339599 1.407480 0.000000 5 C 4.808107 3.629715 2.419415 1.406886 0.000000 6 C 5.045642 4.160950 2.800208 2.443593 1.401835 7 C 4.215810 3.682711 2.407407 2.800792 2.408324 8 C 2.825029 2.438350 1.400907 2.443932 2.801149 9 H 2.531170 2.725172 2.167785 3.429046 3.884150 10 H 4.871798 4.574673 3.391413 3.887609 3.392197 11 H 6.104380 5.243923 3.883131 3.428864 2.168828 12 O 5.975007 4.682486 3.633856 2.343704 1.365374 13 C 7.195571 5.975105 4.810539 3.651599 2.392498 14 H 7.982792 6.689251 5.630742 4.352443 3.265388 15 H 7.442778 6.287080 5.066471 4.047828 2.734688 16 H 7.374607 6.249362 5.029539 4.014990 2.716709 17 C 4.161686 2.750054 2.519409 1.491023 2.519211 18 C 4.440910 3.180805 3.292903 2.542087 3.542794 19 C 5.437361 4.261351 4.584521 3.825964 4.768131 20 C 6.100222 4.874682 5.180393 4.315788 5.175123 21 C 5.914869 4.616098 4.739660 3.799333 4.543442 22 C 5.009839 3.639965 3.506479 2.507133 3.242046 23 H 5.246531 3.938265 3.614248 2.683971 3.148489 24 H 6.716733 5.463164 5.581359 4.658325 5.285410 25 H 7.005834 5.850086 6.241592 5.402396 6.237304 26 H 5.948421 4.916628 5.337806 4.689388 5.618940 27 Br 4.317528 3.427592 3.496134 3.200901 4.036429 28 H 1.091456 2.010525 3.263048 4.345331 5.625149 29 H 1.097511 2.086704 2.701757 3.985613 5.003042 30 H 1.098154 2.089607 2.746748 4.069416 5.089908 6 7 8 9 10 6 C 0.000000 7 C 1.392624 0.000000 8 C 2.430324 1.392906 0.000000 9 H 3.406202 2.149511 1.083070 0.000000 10 H 2.144603 1.086818 2.145047 2.465159 0.000000 11 H 1.083007 2.148627 3.405813 4.290756 2.463661 12 O 2.439469 3.684618 4.164455 5.247492 4.575677 13 C 2.820984 4.212126 5.045257 6.103940 4.865725 14 H 3.887810 5.272529 6.020943 7.094304 5.954691 15 H 2.818445 4.155167 5.120822 6.133884 4.672417 16 H 2.808918 4.132978 5.087634 6.099105 4.655717 17 C 3.810310 4.291797 3.810079 4.685494 5.378614 18 C 4.783927 5.193037 4.600024 5.366026 6.256824 19 C 6.080835 6.553575 5.936266 6.664354 7.626179 20 C 6.547557 7.116171 6.551160 7.314625 8.202915 21 C 5.887296 6.505574 6.040649 6.851055 7.574371 22 C 4.541515 5.135670 4.734950 5.595604 6.196582 23 H 4.290245 4.905410 4.645164 5.509381 5.902002 24 H 6.585613 7.240777 6.826711 7.625495 8.281395 25 H 7.618276 8.202728 7.621179 8.358916 9.289454 26 H 6.883112 7.308611 6.653207 7.316609 8.356553 27 Br 4.922934 5.094664 4.486708 5.090252 6.022642 28 H 6.019208 5.275111 3.891066 3.615127 5.960309 29 H 5.073243 4.133566 2.814945 2.361746 4.666684 30 H 5.138755 4.165361 2.822701 2.300935 4.678207 11 12 13 14 15 11 H 0.000000 12 O 2.725029 0.000000 13 C 2.523449 1.417831 0.000000 14 H 3.607399 2.010585 1.091596 0.000000 15 H 2.315724 2.089856 1.098204 1.785482 0.000000 16 H 2.327839 2.088392 1.097817 1.785639 1.789654 17 C 4.686250 2.755481 4.170544 4.542760 4.722955 18 C 5.642032 3.663215 5.001999 5.247204 5.743949 19 C 6.890190 4.635497 5.909860 5.935598 6.678375 20 C 7.309552 4.869181 6.099039 5.995438 6.746356 21 C 6.612815 4.227504 5.438273 5.383545 5.903317 22 C 5.306781 3.142307 4.445603 4.625021 4.834793 23 H 4.978277 3.085588 4.245058 4.491157 4.389162 24 H 7.243813 4.873115 5.955893 5.802992 6.298450 25 H 8.354904 5.846321 7.007032 6.791337 7.663925 26 H 7.681862 5.487346 6.701481 6.687599 7.546267 27 Br 5.755676 4.422157 5.578021 5.971741 6.408861 28 H 7.092606 6.685368 7.980212 8.687703 8.281438 29 H 6.084064 6.216750 7.351736 8.184979 7.654768 30 H 6.152876 6.320380 7.465573 8.309828 7.554583 16 17 18 19 20 16 H 0.000000 17 C 4.693667 0.000000 18 C 5.353369 1.401649 0.000000 19 C 6.351056 2.446304 1.393860 0.000000 20 C 6.742554 2.825057 2.408018 1.393997 0.000000 21 C 6.236423 2.442712 2.773891 2.413420 1.395248 22 C 5.222991 1.403515 2.392211 2.781327 2.412569 23 H 5.133348 2.142913 3.374700 3.867335 3.397703 24 H 6.856495 3.421018 3.860328 3.400528 2.157949 25 H 7.664604 3.911648 3.391898 2.149531 1.086613 26 H 7.032651 3.419716 2.148326 1.084572 2.161132 27 Br 5.552746 2.886140 1.915244 2.845296 4.157906 28 H 8.209320 4.529277 4.595300 5.360103 5.992755 29 H 7.367351 4.653735 4.778850 5.862026 6.708542 30 H 7.689286 4.745410 5.263695 6.271083 6.780788 21 22 23 24 25 21 C 0.000000 22 C 1.393051 0.000000 23 H 2.152672 1.086014 0.000000 24 H 1.086472 2.151500 2.477691 0.000000 25 H 2.160944 3.401559 4.301405 2.496072 0.000000 26 H 3.402620 3.865771 4.951752 4.306082 2.487116 27 Br 4.688472 4.177953 5.028559 5.774920 4.993939 28 H 5.954131 5.270357 5.619664 6.725679 6.785736 29 H 6.637604 5.696717 5.989150 7.517802 7.628186 30 H 6.402876 5.418837 5.444651 7.094687 7.696113 26 27 28 29 30 26 H 0.000000 27 Br 2.920560 0.000000 28 H 5.762505 4.540204 0.000000 29 H 6.256733 4.200722 1.785954 0.000000 30 H 6.876443 5.303180 1.784885 1.790735 0.000000 Stoichiometry C14H13BrO2 Framework group C1[X(C14H13BrO2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567286 -3.283572 1.537309 2 8 0 0.261993 -1.922561 1.282611 3 6 0 1.231224 -1.125107 0.751024 4 6 0 0.818379 0.177925 0.415364 5 6 0 1.767027 1.066123 -0.123616 6 6 0 3.094817 0.665299 -0.327230 7 6 0 3.468476 -0.633015 0.010647 8 6 0 2.555116 -1.536324 0.549156 9 1 0 2.873408 -2.539135 0.806259 10 1 0 4.496669 -0.947704 -0.147354 11 1 0 3.825510 1.345748 -0.746729 12 8 0 1.297531 2.311731 -0.427389 13 6 0 2.186814 3.245647 -1.016644 14 1 0 1.597638 4.148412 -1.188303 15 1 0 3.026705 3.482829 -0.350025 16 1 0 2.579126 2.880967 -1.974924 17 6 0 -0.590460 0.611678 0.639374 18 6 0 -1.659898 0.167877 -0.150539 19 6 0 -2.971742 0.578639 0.080084 20 6 0 -3.240032 1.464572 1.122374 21 6 0 -2.196440 1.931744 1.921988 22 6 0 -0.892536 1.506814 1.677322 23 1 0 -0.077960 1.867168 2.298641 24 1 0 -2.396577 2.623583 2.735453 25 1 0 -4.261910 1.786532 1.303581 26 1 0 -3.769377 0.209094 -0.555141 27 35 0 -1.344906 -1.030847 -1.610676 28 1 0 -0.358358 -3.731539 1.903075 29 1 0 0.885813 -3.801667 0.623718 30 1 0 1.346629 -3.387805 2.303926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4308716 0.3400709 0.2753989 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 583 primitive gaussians, 296 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1580.3897181459 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 296 RedAO= T EigKep= 3.52D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "/scratch/webmo-13362/609867/Gau-12661.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000067 0.000000 -0.000114 Ang= -0.02 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) = -3263.44878835 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0069 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009813 -0.000013818 0.000005683 2 8 -0.000004000 0.000021402 -0.000027644 3 6 -0.000005189 -0.000014716 0.000002903 4 6 0.000002195 -0.000013268 0.000002122 5 6 -0.000010509 -0.000028160 0.000003552 6 6 0.000004117 0.000003248 -0.000005533 7 6 -0.000002506 0.000001265 -0.000002922 8 6 0.000017178 0.000012269 0.000001578 9 1 0.000001171 -0.000002995 0.000007197 10 1 0.000001438 -0.000001077 -0.000000752 11 1 0.000000408 -0.000000334 -0.000004931 12 8 0.000010187 0.000057708 -0.000004650 13 6 -0.000003641 -0.000037548 0.000009533 14 1 0.000000151 0.000000367 0.000000840 15 1 0.000004831 0.000008666 -0.000008707 16 1 -0.000005302 0.000007069 0.000005077 17 6 0.000007811 -0.000001905 -0.000001206 18 6 0.000004637 0.000008455 0.000005489 19 6 0.000006484 0.000016711 -0.000009302 20 6 0.000000313 -0.000012725 0.000005465 21 6 -0.000007546 -0.000000716 -0.000010501 22 6 -0.000000512 0.000013142 0.000002732 23 1 0.000001239 0.000000194 -0.000000922 24 1 0.000001915 0.000000021 0.000001655 25 1 0.000000564 -0.000000749 0.000001032 26 1 -0.000004312 0.000004059 -0.000000567 27 35 -0.000013938 -0.000027238 0.000010778 28 1 0.000000737 -0.000000245 -0.000000755 29 1 -0.000003063 0.000002155 0.000007758 30 1 0.000004955 -0.000001238 0.000005000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057708 RMS 0.000011123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031612 RMS 0.000005987 Search for a local minimum. Step number 3 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.77D-07 DEPred=-1.40D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.14D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00604 0.00890 0.01457 0.01650 0.01685 Eigenvalues --- 0.01783 0.02015 0.02060 0.02067 0.02081 Eigenvalues --- 0.02107 0.02117 0.02129 0.02140 0.02150 Eigenvalues --- 0.02159 0.02161 0.02164 0.02169 0.02175 Eigenvalues --- 0.02181 0.02188 0.02317 0.10019 0.10075 Eigenvalues --- 0.10669 0.10702 0.15954 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16121 0.16199 Eigenvalues --- 0.18663 0.22003 0.22130 0.22478 0.23520 Eigenvalues --- 0.24017 0.24908 0.24918 0.24998 0.24999 Eigenvalues --- 0.25000 0.25000 0.25534 0.33213 0.33790 Eigenvalues --- 0.33890 0.33924 0.33966 0.34613 0.34638 Eigenvalues --- 0.34710 0.35186 0.35207 0.35224 0.35282 Eigenvalues --- 0.35483 0.35638 0.37180 0.41521 0.41742 Eigenvalues --- 0.41940 0.42097 0.42822 0.43392 0.44674 Eigenvalues --- 0.45455 0.45847 0.45946 0.46522 0.46634 Eigenvalues --- 0.46717 0.47299 0.52031 0.58403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.05643325D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.61797 -1.59011 -0.02786 Iteration 1 RMS(Cart)= 0.00103591 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67943 -0.00002 -0.00010 0.00002 -0.00007 2.67936 R2 2.06255 -0.00000 0.00001 -0.00001 0.00000 2.06255 R3 2.07400 -0.00000 0.00003 -0.00002 0.00001 2.07401 R4 2.07521 0.00000 0.00004 -0.00002 0.00002 2.07523 R5 2.57581 0.00001 -0.00015 0.00014 -0.00002 2.57579 R6 2.65975 0.00001 0.00003 -0.00001 0.00002 2.65977 R7 2.64733 0.00001 -0.00010 0.00010 0.00000 2.64733 R8 2.65863 0.00000 0.00010 -0.00005 0.00005 2.65868 R9 2.81763 0.00001 -0.00003 0.00000 -0.00003 2.81760 R10 2.64909 0.00001 -0.00007 0.00008 0.00001 2.64909 R11 2.58018 0.00000 -0.00015 0.00011 -0.00004 2.58014 R12 2.63168 -0.00001 -0.00000 -0.00002 -0.00002 2.63166 R13 2.04659 -0.00000 0.00005 -0.00005 0.00000 2.04659 R14 2.63221 -0.00001 0.00003 -0.00004 -0.00000 2.63221 R15 2.05379 0.00000 -0.00001 0.00001 0.00000 2.05379 R16 2.04671 -0.00001 0.00006 -0.00007 -0.00001 2.04670 R17 2.67931 -0.00000 -0.00005 0.00004 -0.00002 2.67930 R18 2.06282 0.00000 0.00001 -0.00000 0.00001 2.06282 R19 2.07531 -0.00000 0.00004 -0.00003 0.00000 2.07531 R20 2.07457 0.00000 -0.00001 0.00001 -0.00000 2.07457 R21 2.64873 -0.00000 0.00005 -0.00003 0.00002 2.64875 R22 2.65226 -0.00001 -0.00003 -0.00001 -0.00004 2.65222 R23 2.63401 -0.00000 -0.00007 0.00003 -0.00004 2.63397 R24 3.61929 -0.00003 0.00025 -0.00025 -0.00001 3.61928 R25 2.63427 0.00001 -0.00002 0.00004 0.00002 2.63429 R26 2.04954 0.00001 -0.00002 0.00002 0.00000 2.04954 R27 2.63664 -0.00000 -0.00000 -0.00001 -0.00001 2.63662 R28 2.05340 -0.00000 -0.00000 0.00000 -0.00000 2.05340 R29 2.63249 0.00000 0.00003 -0.00001 0.00002 2.63250 R30 2.05313 0.00000 0.00000 -0.00000 0.00000 2.05313 R31 2.05227 0.00000 -0.00000 0.00001 0.00000 2.05227 A1 1.84581 0.00001 0.00005 0.00000 0.00005 1.84586 A2 1.94560 -0.00001 0.00006 -0.00007 -0.00001 1.94559 A3 1.94907 -0.00001 -0.00006 0.00002 -0.00004 1.94902 A4 1.90852 0.00000 0.00000 -0.00002 -0.00002 1.90851 A5 1.90601 0.00001 0.00010 -0.00002 0.00008 1.90609 A6 1.90745 0.00001 -0.00014 0.00009 -0.00005 1.90740 A7 2.06977 0.00000 -0.00031 0.00034 0.00003 2.06980 A8 2.01094 0.00001 0.00017 -0.00015 0.00003 2.01096 A9 2.16090 0.00000 -0.00031 0.00026 -0.00004 2.16085 A10 2.11132 -0.00001 0.00013 -0.00011 0.00002 2.11134 A11 2.06923 -0.00000 -0.00012 0.00010 -0.00003 2.06920 A12 2.10673 0.00000 0.00009 -0.00006 0.00003 2.10677 A13 2.10717 -0.00000 0.00004 -0.00004 -0.00001 2.10716 A14 2.11041 -0.00000 0.00003 -0.00004 -0.00001 2.11040 A15 2.01453 0.00000 0.00016 -0.00016 0.00000 2.01453 A16 2.15823 -0.00000 -0.00019 0.00020 0.00001 2.15824 A17 2.07769 0.00000 0.00002 0.00001 0.00002 2.07771 A18 2.11258 0.00000 -0.00015 0.00011 -0.00003 2.11255 A19 2.09289 -0.00001 0.00013 -0.00012 0.00001 2.09290 A20 2.12052 -0.00000 0.00001 -0.00002 -0.00001 2.12051 A21 2.08118 0.00000 -0.00003 0.00002 -0.00001 2.08116 A22 2.08149 0.00000 0.00002 -0.00000 0.00002 2.08151 A23 2.07719 0.00001 -0.00006 0.00006 0.00000 2.07719 A24 2.11216 -0.00000 -0.00005 0.00005 -0.00000 2.11216 A25 2.09384 -0.00001 0.00011 -0.00011 -0.00000 2.09384 A26 2.06884 0.00001 -0.00033 0.00036 0.00003 2.06887 A27 1.84582 0.00000 0.00005 -0.00002 0.00003 1.84585 A28 1.94945 0.00000 -0.00017 0.00012 -0.00004 1.94941 A29 1.94777 -0.00000 0.00011 -0.00008 0.00003 1.94780 A30 1.90671 0.00001 0.00007 0.00001 0.00008 1.90678 A31 1.90745 -0.00000 -0.00008 -0.00002 -0.00010 1.90735 A32 1.90530 -0.00000 0.00001 -0.00001 0.00001 1.90530 A33 2.14617 0.00001 -0.00014 0.00007 -0.00007 2.14610 A34 2.09441 0.00000 0.00026 -0.00009 0.00017 2.09458 A35 2.04260 -0.00001 -0.00012 0.00002 -0.00010 2.04250 A36 2.13121 0.00001 0.00014 -0.00002 0.00012 2.13134 A37 2.09709 -0.00001 0.00006 -0.00006 0.00000 2.09709 A38 2.05485 -0.00001 -0.00020 0.00008 -0.00013 2.05473 A39 2.08534 -0.00001 -0.00005 -0.00001 -0.00006 2.08527 A40 2.08845 0.00001 0.00005 -0.00000 0.00005 2.08850 A41 2.10938 0.00000 0.00000 0.00001 0.00001 2.10940 A42 2.09134 -0.00000 -0.00003 0.00001 -0.00002 2.09132 A43 2.08747 0.00000 0.00001 0.00001 0.00002 2.08749 A44 2.10438 0.00000 0.00001 -0.00001 0.00000 2.10438 A45 2.09129 0.00000 0.00004 -0.00001 0.00003 2.09132 A46 2.09962 -0.00000 -0.00000 0.00001 0.00000 2.09963 A47 2.09227 -0.00000 -0.00004 0.00001 -0.00003 2.09224 A48 2.12455 0.00001 0.00001 0.00001 0.00002 2.12458 A49 2.06381 -0.00000 0.00004 -0.00003 0.00001 2.06383 A50 2.09482 -0.00000 -0.00006 0.00002 -0.00004 2.09478 D1 -3.08915 -0.00000 -0.00037 -0.00020 -0.00057 -3.08973 D2 -1.01660 -0.00000 -0.00031 -0.00026 -0.00057 -1.01717 D3 1.12264 -0.00001 -0.00049 -0.00018 -0.00068 1.12196 D4 3.04602 0.00001 0.00107 -0.00015 0.00092 3.04694 D5 -0.10409 0.00001 0.00083 0.00011 0.00094 -0.10316 D6 3.12811 0.00000 -0.00023 0.00030 0.00007 3.12818 D7 -0.00260 0.00000 -0.00036 0.00031 -0.00004 -0.00265 D8 -0.00522 0.00000 0.00000 0.00004 0.00005 -0.00518 D9 -3.13594 -0.00000 -0.00012 0.00006 -0.00006 -3.13600 D10 -3.12994 0.00000 -0.00003 -0.00003 -0.00005 -3.13000 D11 0.01006 -0.00000 0.00037 -0.00035 0.00002 0.01008 D12 0.00266 0.00000 -0.00028 0.00025 -0.00003 0.00262 D13 -3.14053 -0.00000 0.00012 -0.00007 0.00004 -3.14048 D14 0.00311 -0.00000 0.00029 -0.00033 -0.00004 0.00308 D15 3.14026 -0.00000 -0.00035 0.00010 -0.00025 3.14002 D16 3.13382 -0.00000 0.00042 -0.00035 0.00007 3.13389 D17 -0.01221 -0.00000 -0.00022 0.00009 -0.00014 -0.01235 D18 -1.27134 0.00000 -0.00018 0.00031 0.00013 -1.27121 D19 1.87339 -0.00000 -0.00014 0.00019 0.00005 1.87344 D20 1.88137 0.00000 -0.00031 0.00033 0.00002 1.88139 D21 -1.25708 -0.00000 -0.00027 0.00021 -0.00006 -1.25714 D22 0.00151 0.00000 -0.00031 0.00032 0.00002 0.00153 D23 3.13604 0.00000 -0.00045 0.00033 -0.00012 3.13593 D24 -3.13526 0.00000 0.00039 -0.00015 0.00024 -3.13502 D25 -0.00073 0.00000 0.00025 -0.00014 0.00011 -0.00062 D26 -3.10481 -0.00001 -0.00211 -0.00025 -0.00235 -3.10716 D27 0.03220 -0.00002 -0.00277 0.00020 -0.00257 0.02963 D28 -0.00422 -0.00000 0.00002 -0.00002 -0.00000 -0.00422 D29 3.13988 -0.00000 0.00006 -0.00006 0.00000 3.13988 D30 -3.13883 0.00000 0.00016 -0.00003 0.00013 -3.13870 D31 0.00526 0.00000 0.00020 -0.00007 0.00013 0.00540 D32 0.00216 -0.00000 0.00027 -0.00026 0.00001 0.00217 D33 -3.13786 0.00000 -0.00012 0.00006 -0.00007 -3.13793 D34 3.14125 -0.00000 0.00023 -0.00023 0.00001 3.14126 D35 0.00123 0.00000 -0.00016 0.00009 -0.00007 0.00116 D36 3.12084 0.00001 0.00169 0.00047 0.00216 3.12299 D37 -1.08990 0.00002 0.00171 0.00054 0.00225 -1.08765 D38 1.04839 0.00002 0.00169 0.00056 0.00224 1.05064 D39 3.13449 -0.00000 -0.00021 0.00004 -0.00018 3.13431 D40 -0.01573 0.00000 -0.00028 0.00029 0.00002 -0.01572 D41 -0.01016 -0.00000 -0.00025 0.00015 -0.00010 -0.01026 D42 3.12281 0.00001 -0.00032 0.00041 0.00009 3.12290 D43 -3.13719 0.00000 0.00005 0.00010 0.00016 -3.13704 D44 0.00220 0.00000 -0.00006 0.00008 0.00002 0.00222 D45 0.00736 0.00000 0.00009 -0.00001 0.00008 0.00744 D46 -3.13643 -0.00000 -0.00002 -0.00003 -0.00005 -3.13649 D47 0.00611 -0.00000 0.00023 -0.00015 0.00008 0.00619 D48 -3.14007 0.00000 0.00030 -0.00010 0.00020 -3.13987 D49 -3.12705 -0.00001 0.00029 -0.00040 -0.00011 -3.12716 D50 0.00995 -0.00000 0.00037 -0.00035 0.00001 0.00997 D51 0.00110 -0.00000 -0.00004 0.00001 -0.00004 0.00106 D52 3.14099 0.00000 -0.00001 0.00002 0.00001 3.14100 D53 -3.13585 -0.00000 -0.00012 -0.00004 -0.00016 -3.13601 D54 0.00404 -0.00000 -0.00008 -0.00003 -0.00011 0.00393 D55 -0.00378 0.00000 -0.00011 0.00013 0.00002 -0.00376 D56 3.13997 -0.00000 -0.00005 -0.00000 -0.00005 3.13991 D57 3.13952 0.00000 -0.00015 0.00012 -0.00003 3.13950 D58 0.00009 -0.00000 -0.00009 -0.00001 -0.00010 -0.00001 D59 -0.00059 -0.00000 0.00009 -0.00013 -0.00005 -0.00064 D60 -3.13995 -0.00000 0.00020 -0.00011 0.00009 -3.13986 D61 3.13886 -0.00000 0.00002 0.00000 0.00003 3.13888 D62 -0.00050 0.00000 0.00014 0.00002 0.00016 -0.00033 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005367 0.001800 NO RMS Displacement 0.001036 0.001200 YES Predicted change in Energy=-1.028217D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000919 -0.002962 0.000160 2 8 0 0.000218 0.000124 1.418011 3 6 0 1.197580 0.001165 2.069338 4 6 0 1.118707 0.124584 3.469185 5 6 0 2.312686 0.117068 4.213337 6 6 0 3.556347 -0.006661 3.578396 7 6 0 3.598786 -0.121257 2.191154 8 6 0 2.435537 -0.120493 1.424974 9 1 0 2.497169 -0.214484 0.347756 10 1 0 4.561343 -0.215731 1.695440 11 1 0 4.476959 -0.007447 4.148816 12 8 0 2.162043 0.242561 5.564538 13 6 0 3.324859 0.285707 6.374610 14 1 0 2.968122 0.406697 7.399153 15 1 0 3.905706 -0.643392 6.300796 16 1 0 3.968876 1.135187 6.112265 17 6 0 -0.202391 0.246587 4.149568 18 6 0 -0.984088 1.408732 4.094608 19 6 0 -2.220987 1.500576 4.730555 20 6 0 -2.703243 0.410579 5.453461 21 6 0 -1.945533 -0.758165 5.534777 22 6 0 -0.713157 -0.831184 4.889381 23 1 0 -0.121455 -1.739887 4.949200 24 1 0 -2.313235 -1.611788 6.097399 25 1 0 -3.667005 0.480124 5.950505 26 1 0 -2.793622 2.418992 4.660565 27 35 0 -0.359005 2.944204 3.135578 28 1 0 -1.050154 0.051180 -0.295564 29 1 0 0.536021 0.864762 -0.403936 30 1 0 0.441297 -0.923446 -0.403716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417855 0.000000 3 C 2.391216 1.363050 0.000000 4 C 3.647460 2.339620 1.407488 0.000000 5 C 4.808122 3.629743 2.419427 1.406914 0.000000 6 C 5.045586 4.160933 2.800196 2.443613 1.401838 7 C 4.215723 3.682686 2.407408 2.800819 2.408334 8 C 2.824930 2.438314 1.400908 2.443952 2.801160 9 H 2.531010 2.725119 2.167783 3.429059 3.884157 10 H 4.871703 4.574651 3.391422 3.887638 3.392200 11 H 6.104323 5.243907 3.883121 3.428875 2.168811 12 O 5.975030 4.682515 3.633852 2.343710 1.365352 13 C 7.195675 5.975171 4.810577 3.651652 2.392495 14 H 7.982989 6.689380 5.630826 4.352536 3.265410 15 H 7.441095 6.285582 5.065041 4.046625 2.733770 16 H 7.376481 6.250970 5.031038 4.016299 2.717620 17 C 4.161785 2.750127 2.519426 1.491008 2.519217 18 C 4.441171 3.180755 3.292816 2.542034 3.542769 19 C 5.437459 4.261227 4.584420 3.825959 4.768207 20 C 6.100168 4.874630 5.180379 4.315837 5.175287 21 C 5.914713 4.616135 4.739726 3.799405 4.543640 22 C 5.009762 3.640108 3.506617 2.507225 3.242213 23 H 5.246373 3.938493 3.614514 2.684156 3.148780 24 H 6.716505 5.463240 5.581461 4.658403 5.285620 25 H 7.005723 5.849993 6.241558 5.402444 6.237489 26 H 5.948481 4.916362 5.337606 4.689351 5.619008 27 Br 4.317969 3.427343 3.495898 3.200810 4.036359 28 H 1.091456 2.010529 3.263062 4.345420 5.625231 29 H 1.097517 2.086667 2.701953 3.986032 5.003479 30 H 1.098163 2.089551 2.746428 4.068982 5.089396 6 7 8 9 10 6 C 0.000000 7 C 1.392614 0.000000 8 C 2.430309 1.392903 0.000000 9 H 3.406184 2.149504 1.083066 0.000000 10 H 2.144587 1.086819 2.145058 2.465171 0.000000 11 H 1.083007 2.148623 3.405804 4.290745 2.463647 12 O 2.439457 3.684604 4.164444 5.247477 4.575652 13 C 2.820971 4.212121 5.045274 6.103952 4.865693 14 H 3.887808 5.272544 6.020996 7.094354 5.954671 15 H 2.817612 4.154032 5.119420 6.132424 4.671409 16 H 2.809713 4.134093 5.089062 6.100581 4.656644 17 C 3.810313 4.291811 3.810095 4.685509 5.378629 18 C 4.783865 5.192951 4.599925 5.365900 6.256732 19 C 6.080857 6.553522 5.936156 6.664185 7.626115 20 C 6.547704 7.116253 6.551168 7.314589 8.202999 21 C 5.887518 6.505761 6.040768 6.851159 7.574574 22 C 4.541716 5.135881 4.735132 5.595791 6.196805 23 H 4.290617 4.905809 4.645515 5.509749 5.902423 24 H 6.585879 7.241023 6.826885 7.625670 8.281669 25 H 7.618443 8.202810 7.621167 8.358847 9.289537 26 H 6.883095 7.308470 6.652980 7.316283 8.356390 27 Br 4.922771 5.094418 4.486424 5.089891 6.022376 28 H 6.019200 5.275049 3.890985 3.614961 5.960222 29 H 5.073532 4.133674 2.814925 2.361338 4.666698 30 H 5.138215 4.164924 2.822381 2.300858 4.677831 11 12 13 14 15 11 H 0.000000 12 O 2.724996 0.000000 13 C 2.523377 1.417822 0.000000 14 H 3.607325 2.010601 1.091599 0.000000 15 H 2.315550 2.089820 1.098206 1.785536 0.000000 16 H 2.327851 2.088404 1.097816 1.785578 1.789658 17 C 4.686240 2.755486 4.170591 4.542861 4.721896 18 C 5.641944 3.663167 5.002662 5.248243 5.743567 19 C 6.890212 4.635632 5.910603 5.936736 6.678220 20 C 7.309729 4.869453 6.099354 5.995841 6.745890 21 C 6.613082 4.227827 5.438016 5.383010 5.902284 22 C 5.307002 3.142537 4.445101 4.624188 4.833348 23 H 4.978691 3.085952 4.244043 4.489496 4.387156 24 H 7.244143 4.873465 5.955286 5.801859 6.297173 25 H 8.355115 5.846641 7.007412 6.791824 7.663612 26 H 7.681851 5.487498 6.702587 6.689311 7.546493 27 Br 5.755470 4.422036 5.579408 5.973842 6.409150 28 H 7.092597 6.685479 7.980411 8.688015 8.279792 29 H 6.084349 6.217216 7.352661 8.186156 7.653937 30 H 6.152331 6.319857 7.464763 8.308964 7.551890 16 17 18 19 20 16 H 0.000000 17 C 4.694811 0.000000 18 C 5.355149 1.401661 0.000000 19 C 6.352718 2.446378 1.393837 0.000000 20 C 6.743608 2.825118 2.407962 1.394008 0.000000 21 C 6.236866 2.442718 2.773788 2.413412 1.395241 22 C 5.223360 1.403494 2.392131 2.781346 2.412593 23 H 5.133183 2.142904 3.374650 3.867356 3.397707 24 H 6.856457 3.421003 3.860225 3.400526 2.157946 25 H 7.665634 3.911708 3.391859 2.149551 1.086613 26 H 7.034697 3.419787 2.148336 1.084572 2.161151 27 Br 5.555516 2.886147 1.915240 2.845170 4.157798 28 H 8.211334 4.529469 4.595751 5.360361 5.992759 29 H 7.370109 4.654224 4.779491 5.862453 6.708816 30 H 7.690240 4.745072 5.263620 6.270915 6.780433 21 22 23 24 25 21 C 0.000000 22 C 1.393061 0.000000 23 H 2.152659 1.086015 0.000000 24 H 1.086472 2.151488 2.477634 0.000000 25 H 2.160938 3.401578 4.301394 2.496070 0.000000 26 H 3.402620 3.865791 4.951773 4.306094 2.487157 27 Br 4.688364 4.177895 5.028554 5.774812 4.993833 28 H 5.953958 5.270274 5.619426 6.725385 6.785667 29 H 6.637794 5.697007 5.989369 7.517907 7.628387 30 H 6.402341 5.418317 5.443985 7.094065 7.695731 26 27 28 29 30 26 H 0.000000 27 Br 2.920410 0.000000 28 H 5.762763 4.540926 0.000000 29 H 6.257102 4.201584 1.785948 0.000000 30 H 6.876303 5.303377 1.784942 1.790716 0.000000 Stoichiometry C14H13BrO2 Framework group C1[X(C14H13BrO2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566808 -3.283180 1.538547 2 8 0 0.261524 -1.922430 1.282670 3 6 0 1.230895 -1.125286 0.750894 4 6 0 0.818377 0.177827 0.415113 5 6 0 1.767245 1.065661 -0.124151 6 6 0 3.094888 0.664388 -0.327855 7 6 0 3.468206 -0.633974 0.010176 8 6 0 2.554644 -1.536924 0.548937 9 1 0 2.872654 -2.539804 0.806100 10 1 0 4.496291 -0.948975 -0.147909 11 1 0 3.825692 1.344526 -0.747667 12 8 0 1.298036 2.311259 -0.428314 13 6 0 2.188264 3.245760 -1.015189 14 1 0 1.599742 4.149191 -1.185609 15 1 0 3.027839 3.481133 -0.347529 16 1 0 2.581010 2.882705 -1.973907 17 6 0 -0.590309 0.612020 0.639133 18 6 0 -1.659881 0.168266 -0.150645 19 6 0 -2.971684 0.579124 0.079903 20 6 0 -3.239840 1.465294 1.122041 21 6 0 -2.196156 1.932489 1.921510 22 6 0 -0.892289 1.507396 1.676874 23 1 0 -0.077696 1.867742 2.298177 24 1 0 -2.396158 2.624543 2.734825 25 1 0 -4.261675 1.787377 1.303266 26 1 0 -3.769392 0.209422 -0.555138 27 35 0 -1.345216 -1.030915 -1.610472 28 1 0 -0.358778 -3.730848 1.904826 29 1 0 0.885224 -3.802095 0.625375 30 1 0 1.346317 -3.386695 2.305107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4308789 0.3400728 0.2753788 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 583 primitive gaussians, 296 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1580.3898494945 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 296 RedAO= T EigKep= 3.52D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "/scratch/webmo-13362/609867/Gau-12661.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000054 0.000006 0.000110 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) = -3263.44878849 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0069 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007121 -0.000010236 -0.000012928 2 8 -0.000017718 0.000013991 -0.000001489 3 6 -0.000003684 -0.000013459 0.000001813 4 6 0.000028422 -0.000014462 0.000012379 5 6 -0.000021141 -0.000010927 -0.000023254 6 6 0.000004214 0.000000376 0.000009728 7 6 -0.000002167 -0.000004851 -0.000006807 8 6 0.000020564 0.000011863 0.000005782 9 1 0.000001883 -0.000004496 0.000006255 10 1 0.000000027 0.000000877 -0.000002282 11 1 0.000001374 0.000000012 -0.000007472 12 8 -0.000000133 0.000030194 0.000010788 13 6 0.000000323 -0.000028406 0.000009367 14 1 -0.000002571 -0.000002692 -0.000002338 15 1 0.000001921 0.000012262 -0.000000603 16 1 0.000000449 0.000007594 -0.000003466 17 6 -0.000017516 0.000025249 -0.000001861 18 6 0.000011907 0.000030077 -0.000023333 19 6 -0.000006186 -0.000011168 0.000006117 20 6 -0.000000780 -0.000008241 0.000001975 21 6 0.000001337 -0.000001408 -0.000001341 22 6 0.000001509 -0.000007765 0.000001509 23 1 0.000003786 0.000000673 0.000000862 24 1 -0.000000636 -0.000000536 -0.000000788 25 1 0.000000209 -0.000000636 0.000001451 26 1 0.000001402 0.000004954 0.000003081 27 35 -0.000004616 -0.000019457 0.000008249 28 1 0.000001390 -0.000003619 0.000001312 29 1 -0.000005883 0.000002394 0.000005210 30 1 -0.000004809 0.000001845 0.000002083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030194 RMS 0.000010492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034199 RMS 0.000006542 Search for a local minimum. Step number 4 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.32D-07 DEPred=-1.03D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.51D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00374 0.00903 0.01460 0.01663 0.01692 Eigenvalues --- 0.01808 0.02018 0.02061 0.02068 0.02081 Eigenvalues --- 0.02107 0.02118 0.02135 0.02149 0.02156 Eigenvalues --- 0.02160 0.02161 0.02167 0.02170 0.02176 Eigenvalues --- 0.02184 0.02223 0.02309 0.10034 0.10125 Eigenvalues --- 0.10668 0.10692 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16039 0.16134 0.16293 Eigenvalues --- 0.18649 0.22005 0.22122 0.22529 0.23571 Eigenvalues --- 0.24721 0.24917 0.24966 0.24999 0.24999 Eigenvalues --- 0.25000 0.25203 0.27459 0.33317 0.33851 Eigenvalues --- 0.33891 0.33959 0.33995 0.34619 0.34639 Eigenvalues --- 0.34796 0.35187 0.35207 0.35224 0.35283 Eigenvalues --- 0.35485 0.35638 0.37368 0.41538 0.41782 Eigenvalues --- 0.41937 0.42256 0.42829 0.43467 0.44726 Eigenvalues --- 0.45574 0.45848 0.45959 0.46550 0.46649 Eigenvalues --- 0.46717 0.47745 0.52044 0.61722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.23917403D-08. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.65590 -0.65590 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00068389 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67936 0.00000 -0.00005 0.00003 -0.00002 2.67934 R2 2.06255 -0.00000 0.00000 -0.00001 -0.00001 2.06255 R3 2.07401 -0.00000 0.00001 -0.00000 0.00000 2.07401 R4 2.07523 -0.00000 0.00001 -0.00002 -0.00001 2.07522 R5 2.57579 0.00002 -0.00001 0.00002 0.00001 2.57580 R6 2.65977 0.00000 0.00001 -0.00001 0.00000 2.65977 R7 2.64733 0.00001 0.00000 0.00002 0.00002 2.64735 R8 2.65868 -0.00002 0.00003 -0.00005 -0.00001 2.65867 R9 2.81760 0.00001 -0.00002 0.00002 0.00000 2.81760 R10 2.64909 0.00001 0.00000 0.00000 0.00000 2.64909 R11 2.58014 0.00002 -0.00003 0.00002 -0.00000 2.58014 R12 2.63166 0.00000 -0.00001 0.00001 -0.00000 2.63166 R13 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 R14 2.63221 -0.00001 -0.00000 -0.00001 -0.00001 2.63219 R15 2.05379 0.00000 0.00000 0.00000 0.00000 2.05379 R16 2.04670 -0.00001 -0.00001 -0.00000 -0.00001 2.04669 R17 2.67930 0.00000 -0.00001 0.00000 -0.00001 2.67928 R18 2.06282 -0.00000 0.00000 -0.00001 -0.00000 2.06282 R19 2.07531 -0.00001 0.00000 -0.00002 -0.00002 2.07528 R20 2.07457 0.00001 -0.00000 0.00002 0.00002 2.07459 R21 2.64875 0.00000 0.00001 0.00001 0.00002 2.64878 R22 2.65222 0.00000 -0.00003 0.00002 -0.00000 2.65222 R23 2.63397 0.00001 -0.00003 0.00004 0.00001 2.63398 R24 3.61928 -0.00002 -0.00001 -0.00004 -0.00004 3.61923 R25 2.63429 0.00001 0.00001 0.00001 0.00002 2.63432 R26 2.04954 0.00000 0.00000 0.00000 0.00000 2.04955 R27 2.63662 -0.00000 -0.00001 -0.00001 -0.00001 2.63661 R28 2.05340 0.00000 -0.00000 0.00000 0.00000 2.05340 R29 2.63250 -0.00001 0.00001 -0.00002 -0.00000 2.63250 R30 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 R31 2.05227 0.00000 0.00000 0.00000 0.00001 2.05228 A1 1.84586 -0.00000 0.00003 -0.00005 -0.00002 1.84584 A2 1.94559 -0.00001 -0.00001 0.00000 -0.00000 1.94559 A3 1.94902 0.00000 -0.00003 0.00004 0.00002 1.94904 A4 1.90851 0.00000 -0.00001 -0.00001 -0.00002 1.90849 A5 1.90609 -0.00000 0.00005 -0.00005 0.00000 1.90609 A6 1.90740 0.00001 -0.00003 0.00005 0.00002 1.90742 A7 2.06980 0.00001 0.00002 -0.00000 0.00001 2.06981 A8 2.01096 -0.00000 0.00002 -0.00002 0.00000 2.01097 A9 2.16085 0.00001 -0.00003 0.00005 0.00002 2.16087 A10 2.11134 -0.00001 0.00001 -0.00003 -0.00002 2.11132 A11 2.06920 0.00001 -0.00002 0.00002 0.00000 2.06921 A12 2.10677 -0.00000 0.00002 -0.00001 0.00001 2.10678 A13 2.10716 -0.00000 -0.00000 -0.00001 -0.00002 2.10715 A14 2.11040 0.00000 -0.00001 0.00002 0.00001 2.11041 A15 2.01453 -0.00000 0.00000 -0.00001 -0.00001 2.01453 A16 2.15824 0.00000 0.00001 -0.00001 -0.00001 2.15823 A17 2.07771 -0.00000 0.00002 -0.00002 -0.00001 2.07771 A18 2.11255 0.00001 -0.00002 0.00004 0.00002 2.11257 A19 2.09290 -0.00001 0.00001 -0.00002 -0.00001 2.09289 A20 2.12051 -0.00000 -0.00000 -0.00000 -0.00000 2.12051 A21 2.08116 0.00000 -0.00001 0.00002 0.00001 2.08117 A22 2.08151 -0.00000 0.00001 -0.00002 -0.00000 2.08151 A23 2.07719 0.00001 0.00000 0.00002 0.00002 2.07721 A24 2.11216 -0.00000 -0.00000 -0.00000 -0.00000 2.11215 A25 2.09384 -0.00001 -0.00000 -0.00001 -0.00002 2.09382 A26 2.06887 0.00001 0.00002 -0.00002 0.00000 2.06887 A27 1.84585 -0.00000 0.00002 -0.00004 -0.00002 1.84583 A28 1.94941 0.00001 -0.00003 0.00006 0.00003 1.94944 A29 1.94780 -0.00001 0.00002 -0.00004 -0.00002 1.94778 A30 1.90678 0.00000 0.00005 -0.00001 0.00004 1.90683 A31 1.90735 0.00000 -0.00007 0.00004 -0.00002 1.90733 A32 1.90530 -0.00000 0.00000 -0.00002 -0.00001 1.90529 A33 2.14610 0.00003 -0.00005 0.00011 0.00006 2.14616 A34 2.09458 -0.00003 0.00011 -0.00017 -0.00006 2.09451 A35 2.04250 0.00001 -0.00006 0.00006 -0.00000 2.04250 A36 2.13134 -0.00002 0.00008 -0.00010 -0.00002 2.13132 A37 2.09709 0.00000 0.00000 0.00002 0.00002 2.09711 A38 2.05473 0.00001 -0.00008 0.00008 -0.00000 2.05473 A39 2.08527 0.00000 -0.00004 0.00005 0.00001 2.08528 A40 2.08850 -0.00000 0.00003 -0.00004 -0.00001 2.08850 A41 2.10940 -0.00000 0.00001 -0.00001 -0.00000 2.10940 A42 2.09132 0.00000 -0.00001 0.00001 -0.00000 2.09132 A43 2.08749 -0.00000 0.00001 -0.00000 0.00001 2.08750 A44 2.10438 -0.00000 0.00000 -0.00001 -0.00001 2.10437 A45 2.09132 -0.00000 0.00002 -0.00003 -0.00001 2.09131 A46 2.09963 0.00000 0.00000 0.00001 0.00001 2.09964 A47 2.09224 0.00000 -0.00002 0.00002 -0.00000 2.09223 A48 2.12458 0.00000 0.00002 0.00000 0.00002 2.12460 A49 2.06383 -0.00000 0.00001 -0.00001 -0.00001 2.06382 A50 2.09478 0.00000 -0.00002 0.00001 -0.00001 2.09477 D1 -3.08973 -0.00000 -0.00038 -0.00016 -0.00054 -3.09026 D2 -1.01717 -0.00001 -0.00038 -0.00020 -0.00057 -1.01775 D3 1.12196 -0.00000 -0.00044 -0.00010 -0.00054 1.12142 D4 3.04694 0.00000 0.00060 -0.00002 0.00058 3.04752 D5 -0.10316 0.00000 0.00061 -0.00006 0.00055 -0.10260 D6 3.12818 -0.00000 0.00004 -0.00010 -0.00005 3.12812 D7 -0.00265 0.00000 -0.00003 0.00012 0.00009 -0.00255 D8 -0.00518 -0.00000 0.00003 -0.00006 -0.00003 -0.00520 D9 -3.13600 0.00000 -0.00004 0.00016 0.00012 -3.13588 D10 -3.13000 0.00000 -0.00004 0.00011 0.00007 -3.12993 D11 0.01008 -0.00000 0.00001 -0.00003 -0.00001 0.01006 D12 0.00262 0.00000 -0.00002 0.00007 0.00004 0.00267 D13 -3.14048 -0.00000 0.00003 -0.00007 -0.00004 -3.14053 D14 0.00308 -0.00000 -0.00003 0.00004 0.00001 0.00309 D15 3.14002 -0.00000 -0.00016 0.00006 -0.00011 3.13991 D16 3.13389 -0.00000 0.00005 -0.00018 -0.00014 3.13376 D17 -0.01235 -0.00000 -0.00009 -0.00016 -0.00025 -0.01260 D18 -1.27121 -0.00000 0.00009 -0.00047 -0.00038 -1.27159 D19 1.87344 -0.00000 0.00003 -0.00036 -0.00032 1.87312 D20 1.88139 -0.00000 0.00001 -0.00024 -0.00023 1.88116 D21 -1.25714 -0.00000 -0.00004 -0.00013 -0.00017 -1.25731 D22 0.00153 0.00000 0.00001 -0.00002 -0.00001 0.00152 D23 3.13593 0.00000 -0.00008 -0.00002 -0.00009 3.13583 D24 -3.13502 0.00000 0.00016 -0.00005 0.00011 -3.13490 D25 -0.00062 0.00000 0.00007 -0.00004 0.00003 -0.00059 D26 -3.10716 -0.00001 -0.00154 0.00001 -0.00153 -3.10869 D27 0.02963 -0.00001 -0.00168 0.00003 -0.00165 0.02799 D28 -0.00422 0.00000 -0.00000 0.00003 0.00003 -0.00419 D29 3.13988 -0.00000 0.00000 -0.00001 -0.00001 3.13987 D30 -3.13870 0.00000 0.00009 0.00002 0.00011 -3.13859 D31 0.00540 0.00000 0.00009 -0.00002 0.00007 0.00547 D32 0.00217 -0.00000 0.00001 -0.00005 -0.00005 0.00212 D33 -3.13793 0.00000 -0.00004 0.00008 0.00004 -3.13789 D34 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14125 D35 0.00116 0.00000 -0.00004 0.00012 0.00008 0.00124 D36 3.12299 0.00000 0.00141 0.00007 0.00149 3.12448 D37 -1.08765 0.00001 0.00147 0.00007 0.00154 -1.08611 D38 1.05064 0.00001 0.00147 0.00006 0.00153 1.05217 D39 3.13431 0.00000 -0.00012 0.00022 0.00010 3.13441 D40 -0.01572 0.00000 0.00001 -0.00006 -0.00005 -0.01577 D41 -0.01026 0.00000 -0.00007 0.00011 0.00004 -0.01021 D42 3.12290 0.00000 0.00006 -0.00017 -0.00011 3.12279 D43 -3.13704 -0.00000 0.00010 -0.00013 -0.00002 -3.13706 D44 0.00222 0.00000 0.00001 -0.00005 -0.00003 0.00219 D45 0.00744 0.00000 0.00005 -0.00002 0.00003 0.00747 D46 -3.13649 0.00000 -0.00003 0.00006 0.00002 -3.13646 D47 0.00619 -0.00000 0.00005 -0.00014 -0.00009 0.00611 D48 -3.13987 -0.00000 0.00013 -0.00026 -0.00013 -3.14000 D49 -3.12716 -0.00000 -0.00007 0.00014 0.00007 -3.12709 D50 0.00997 -0.00000 0.00001 0.00002 0.00002 0.00999 D51 0.00106 0.00000 -0.00003 0.00007 0.00005 0.00111 D52 3.14100 0.00000 0.00001 -0.00001 0.00000 3.14100 D53 -3.13601 0.00000 -0.00010 0.00020 0.00009 -3.13592 D54 0.00393 0.00000 -0.00007 0.00012 0.00004 0.00398 D55 -0.00376 0.00000 0.00001 0.00001 0.00003 -0.00373 D56 3.13991 0.00000 -0.00003 0.00001 -0.00003 3.13989 D57 3.13950 0.00000 -0.00002 0.00009 0.00008 3.13957 D58 -0.00001 0.00000 -0.00007 0.00009 0.00002 0.00001 D59 -0.00064 -0.00000 -0.00003 -0.00004 -0.00007 -0.00071 D60 -3.13986 -0.00000 0.00006 -0.00012 -0.00006 -3.13992 D61 3.13888 -0.00000 0.00002 -0.00003 -0.00002 3.13887 D62 -0.00033 -0.00000 0.00011 -0.00012 -0.00001 -0.00034 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002980 0.001800 NO RMS Displacement 0.000684 0.001200 YES Predicted change in Energy=-3.619600D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000906 -0.003819 0.000085 2 8 0 0.000237 0.000231 1.417925 3 6 0 1.197599 0.001477 2.069264 4 6 0 1.118706 0.125130 3.469090 5 6 0 2.312669 0.117771 4.213258 6 6 0 3.556353 -0.006021 3.578370 7 6 0 3.598820 -0.120853 2.191149 8 6 0 2.435589 -0.120225 1.424953 9 1 0 2.497254 -0.214437 0.347760 10 1 0 4.561388 -0.215369 1.695461 11 1 0 4.476965 -0.006602 4.148788 12 8 0 2.162002 0.243616 5.564421 13 6 0 3.324748 0.285039 6.374675 14 1 0 2.967954 0.405120 7.399303 15 1 0 3.905000 -0.644336 6.299858 16 1 0 3.969357 1.134408 6.113379 17 6 0 -0.202406 0.247027 4.149470 18 6 0 -0.984165 1.409155 4.094733 19 6 0 -2.221014 1.500836 4.730813 20 6 0 -2.703199 0.410669 5.453534 21 6 0 -1.945445 -0.758056 5.534582 22 6 0 -0.713086 -0.830881 4.889138 23 1 0 -0.121324 -1.739559 4.948798 24 1 0 -2.313068 -1.611801 6.097070 25 1 0 -3.666919 0.480087 5.950680 26 1 0 -2.793650 2.419274 4.661103 27 35 0 -0.359157 2.944870 3.136088 28 1 0 -1.050163 0.049768 -0.295651 29 1 0 0.535708 0.863832 -0.404604 30 1 0 0.441616 -0.924420 -0.403184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417846 0.000000 3 C 2.391223 1.363055 0.000000 4 C 3.647486 2.339626 1.407489 0.000000 5 C 4.808144 3.629744 2.419424 1.406907 0.000000 6 C 5.045614 4.160952 2.800210 2.443618 1.401840 7 C 4.215743 3.682708 2.407423 2.800823 2.408330 8 C 2.824944 2.438339 1.400917 2.443947 2.801142 9 H 2.531017 2.725147 2.167786 3.429052 3.884135 10 H 4.871713 4.574670 3.391434 3.887642 3.392200 11 H 6.104349 5.243925 3.883133 3.428885 2.168826 12 O 5.975051 4.682510 3.633845 2.343698 1.365349 13 C 7.195750 5.975187 4.810585 3.651659 2.392489 14 H 7.983094 6.689407 5.630844 4.352550 3.265402 15 H 7.439994 6.284577 5.064091 4.045833 2.733171 16 H 7.377732 6.252005 5.032002 4.017104 2.718203 17 C 4.161841 2.750147 2.519437 1.491010 2.519202 18 C 4.441783 3.181103 3.293050 2.542089 3.542716 19 C 5.438075 4.261573 4.584631 3.825995 4.768125 20 C 6.100352 4.874749 5.180439 4.315844 5.175230 21 C 5.914454 4.616010 4.739625 3.799381 4.543622 22 C 5.009398 3.639903 3.506454 2.507180 3.242213 23 H 5.245670 3.938110 3.614205 2.684078 3.148811 24 H 6.716020 5.463006 5.581279 4.658356 5.285604 25 H 7.005954 5.850142 6.241634 5.402452 6.237417 26 H 5.949444 4.916887 5.337924 4.689404 5.618894 27 Br 4.319448 3.428140 3.496450 3.200922 4.036265 28 H 1.091454 2.010506 3.263065 4.345451 5.625258 29 H 1.097519 2.086659 2.702181 3.986361 5.003883 30 H 1.098160 2.089552 2.746233 4.068723 5.089060 6 7 8 9 10 6 C 0.000000 7 C 1.392614 0.000000 8 C 2.430301 1.392897 0.000000 9 H 3.406166 2.149485 1.083061 0.000000 10 H 2.144591 1.086820 2.145052 2.465146 0.000000 11 H 1.083007 2.148614 3.405790 4.290718 2.463640 12 O 2.439453 3.684596 4.164424 5.247452 4.575650 13 C 2.820935 4.212096 5.045254 6.103927 4.865669 14 H 3.887773 5.272524 6.020985 7.094340 5.954650 15 H 2.817001 4.153224 5.118453 6.131397 4.670688 16 H 2.810235 4.134836 5.089980 6.101543 4.657296 17 C 3.810309 4.291815 3.810103 4.685521 5.378634 18 C 4.783896 5.193102 4.600158 5.366203 6.256896 19 C 6.080848 6.553643 5.936372 6.664486 7.626251 20 C 6.547661 7.116258 6.551219 7.314670 8.203004 21 C 5.887453 6.505648 6.040641 6.851001 7.574446 22 C 4.541653 5.135739 4.734951 5.595569 6.196652 23 H 4.290516 4.905539 4.645162 5.509310 5.902131 24 H 6.585778 7.240827 6.826656 7.625378 8.281445 25 H 7.618386 8.202815 7.621233 8.358953 9.289542 26 H 6.883088 7.308665 6.653320 7.316763 8.356611 27 Br 4.922864 5.094816 4.487026 5.090685 6.022813 28 H 6.019231 5.275067 3.890995 3.614962 5.960229 29 H 5.073955 4.134029 2.815172 2.361436 4.667017 30 H 5.137880 4.164639 2.822187 2.300792 4.677562 11 12 13 14 15 11 H 0.000000 12 O 2.725010 0.000000 13 C 2.523338 1.417816 0.000000 14 H 3.607282 2.010580 1.091597 0.000000 15 H 2.315373 2.089825 1.098193 1.785552 0.000000 16 H 2.327916 2.088395 1.097827 1.785572 1.789651 17 C 4.686240 2.755454 4.170587 4.542862 4.721174 18 C 5.641918 3.662900 5.002849 5.248573 5.743112 19 C 6.890142 4.635335 5.910661 5.936903 6.677703 20 C 7.309668 4.869332 6.099215 5.995667 6.745191 21 C 6.613053 4.227926 5.437714 5.382532 5.901380 22 C 5.306994 3.142719 4.444794 4.623709 4.832354 23 H 4.978696 3.086349 4.243528 4.488681 4.385904 24 H 7.244103 4.873658 5.954832 5.801118 6.296148 25 H 8.355031 5.846489 7.007226 6.791588 7.662912 26 H 7.681744 5.487071 6.702691 6.689591 7.546067 27 Br 5.755417 4.421517 5.579811 5.974529 6.408968 28 H 7.092627 6.685509 7.980504 8.688145 8.278657 29 H 6.084779 6.217617 7.353391 8.187014 7.653529 30 H 6.151982 6.319521 7.464222 8.308361 7.550115 16 17 18 19 20 16 H 0.000000 17 C 4.695529 0.000000 18 C 5.356099 1.401672 0.000000 19 C 6.353459 2.446380 1.393843 0.000000 20 C 6.744049 2.825125 2.407985 1.394020 0.000000 21 C 6.237091 2.442726 2.773811 2.413415 1.395234 22 C 5.223638 1.403492 2.392138 2.781334 2.412580 23 H 5.133186 2.142901 3.374659 3.867347 3.397693 24 H 6.856442 3.421007 3.860248 3.400535 2.157945 25 H 7.665984 3.911716 3.391883 2.149568 1.086613 26 H 7.035498 3.419790 2.148336 1.084573 2.161162 27 Br 5.556803 2.886151 1.915217 2.845153 4.157796 28 H 8.212654 4.529536 4.596494 5.361141 5.992988 29 H 7.372060 4.654551 4.780316 5.863259 6.709222 30 H 7.690860 4.744861 5.263998 6.271314 6.780374 21 22 23 24 25 21 C 0.000000 22 C 1.393058 0.000000 23 H 2.152652 1.086018 0.000000 24 H 1.086472 2.151484 2.477619 0.000000 25 H 2.160928 3.401565 4.301377 2.496065 0.000000 26 H 3.402622 3.865780 4.951765 4.306103 2.487177 27 Br 4.688362 4.177887 5.028553 5.774810 4.993833 28 H 5.953631 5.269838 5.618601 6.724777 6.785958 29 H 6.637814 5.696950 5.989011 7.517716 7.628825 30 H 6.401780 5.417633 5.442890 7.093242 7.695731 26 27 28 29 30 26 H 0.000000 27 Br 2.920390 0.000000 28 H 5.764002 4.542679 0.000000 29 H 6.258228 4.203332 1.785934 0.000000 30 H 6.877080 5.304628 1.784939 1.790726 0.000000 Stoichiometry C14H13BrO2 Framework group C1[X(C14H13BrO2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567948 -3.283198 1.539076 2 8 0 0.262137 -1.922697 1.282551 3 6 0 1.231250 -1.125366 0.750570 4 6 0 0.818404 0.177655 0.414831 5 6 0 1.766999 1.065687 -0.124573 6 6 0 3.094703 0.664711 -0.328477 7 6 0 3.468358 -0.633564 0.009515 8 6 0 2.555066 -1.536710 0.548392 9 1 0 2.873354 -2.539498 0.805551 10 1 0 4.496485 -0.948350 -0.148725 11 1 0 3.825287 1.344969 -0.748477 12 8 0 1.297440 2.311134 -0.428799 13 6 0 2.187872 3.246432 -1.014078 14 1 0 1.599400 4.150091 -1.183445 15 1 0 3.027253 3.480851 -0.345859 16 1 0 2.580899 2.884696 -1.973194 17 6 0 -0.590296 0.611623 0.639210 18 6 0 -1.660009 0.168035 -0.150491 19 6 0 -2.971774 0.578836 0.080407 20 6 0 -3.239764 1.464686 1.122877 21 6 0 -2.195948 1.931664 1.922287 22 6 0 -0.892116 1.506707 1.677246 23 1 0 -0.077410 1.866936 2.298475 24 1 0 -2.395803 2.623482 2.735839 25 1 0 -4.261567 1.786723 1.304371 26 1 0 -3.769582 0.209370 -0.554650 27 35 0 -1.345590 -1.030584 -1.610802 28 1 0 -0.357369 -3.730939 1.905935 29 1 0 0.886166 -3.802528 0.626069 30 1 0 1.347765 -3.386052 2.305407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4308576 0.3400228 0.2753817 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 583 primitive gaussians, 296 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1580.3561577735 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 296 RedAO= T EigKep= 3.52D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "/scratch/webmo-13362/609867/Gau-12661.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000090 -0.000077 -0.000060 Ang= -0.02 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) = -3263.44878852 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0069 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005180 -0.000003934 -0.000015040 2 8 -0.000012636 0.000011510 0.000007667 3 6 -0.000000698 -0.000007489 0.000002478 4 6 0.000024194 -0.000012342 0.000004786 5 6 -0.000012913 0.000004945 -0.000021148 6 6 0.000003465 -0.000001840 0.000007378 7 6 -0.000001108 -0.000003034 -0.000003912 8 6 0.000009946 0.000004763 0.000003691 9 1 0.000001212 -0.000002023 0.000002260 10 1 -0.000000366 0.000001318 -0.000001773 11 1 0.000000053 0.000000190 -0.000006140 12 8 -0.000002948 0.000006299 0.000011745 13 6 0.000000245 -0.000005525 0.000007711 14 1 -0.000000457 -0.000001184 -0.000000798 15 1 0.000000366 0.000005460 0.000000852 16 1 0.000000941 0.000002714 -0.000002324 17 6 -0.000022995 0.000029577 0.000001486 18 6 0.000015847 0.000020342 -0.000008384 19 6 -0.000007564 -0.000018427 0.000007840 20 6 0.000000207 0.000002689 -0.000002052 21 6 0.000003585 -0.000002749 0.000001020 22 6 0.000001733 -0.000012849 -0.000002371 23 1 0.000002976 0.000001626 -0.000000350 24 1 -0.000001226 -0.000000157 -0.000000720 25 1 -0.000000030 0.000000628 -0.000000107 26 1 0.000000143 0.000003068 0.000001062 27 35 0.000000058 -0.000021162 -0.000000056 28 1 -0.000000671 -0.000003446 -0.000000755 29 1 -0.000002722 0.000000146 0.000003653 30 1 -0.000003813 0.000000888 0.000002301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029577 RMS 0.000008179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024022 RMS 0.000005249 Search for a local minimum. Step number 5 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.83D-08 DEPred=-3.62D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.76D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00312 0.00905 0.01457 0.01661 0.01705 Eigenvalues --- 0.01787 0.02018 0.02062 0.02068 0.02088 Eigenvalues --- 0.02108 0.02124 0.02134 0.02148 0.02159 Eigenvalues --- 0.02161 0.02163 0.02165 0.02171 0.02182 Eigenvalues --- 0.02201 0.02218 0.02472 0.10024 0.10134 Eigenvalues --- 0.10667 0.10714 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16031 0.16146 0.16196 Eigenvalues --- 0.18207 0.22002 0.22122 0.22561 0.23518 Eigenvalues --- 0.24797 0.24918 0.24996 0.24999 0.25000 Eigenvalues --- 0.25156 0.25684 0.26203 0.33284 0.33750 Eigenvalues --- 0.33889 0.33928 0.33966 0.34623 0.34648 Eigenvalues --- 0.34891 0.35187 0.35207 0.35224 0.35285 Eigenvalues --- 0.35467 0.35642 0.37467 0.41530 0.41845 Eigenvalues --- 0.41927 0.42495 0.42838 0.43773 0.44690 Eigenvalues --- 0.45666 0.45850 0.46083 0.46626 0.46717 Eigenvalues --- 0.46802 0.47691 0.52144 0.61062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.16516134D-08. 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 5 DidBck=F Rises=F RFO-DIIS coefs: 1.33870 -0.33870 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019950 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67934 0.00001 -0.00001 0.00002 0.00001 2.67935 R2 2.06255 0.00000 -0.00000 0.00000 0.00000 2.06255 R3 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 R4 2.07522 -0.00000 -0.00000 -0.00001 -0.00001 2.07521 R5 2.57580 0.00001 0.00000 0.00001 0.00001 2.57582 R6 2.65977 -0.00000 0.00000 -0.00001 -0.00001 2.65976 R7 2.64735 0.00001 0.00001 0.00000 0.00001 2.64736 R8 2.65867 -0.00001 -0.00000 -0.00002 -0.00002 2.65865 R9 2.81760 0.00001 0.00000 0.00001 0.00002 2.81762 R10 2.64909 0.00001 0.00000 0.00000 0.00000 2.64910 R11 2.58014 0.00002 -0.00000 0.00002 0.00002 2.58016 R12 2.63166 0.00000 -0.00000 0.00001 0.00001 2.63167 R13 2.04659 -0.00000 -0.00000 -0.00000 -0.00000 2.04658 R14 2.63219 -0.00000 -0.00000 -0.00000 -0.00001 2.63219 R15 2.05379 0.00000 0.00000 -0.00000 0.00000 2.05379 R16 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R17 2.67928 0.00000 -0.00000 0.00001 0.00000 2.67929 R18 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R19 2.07528 -0.00000 -0.00001 -0.00000 -0.00001 2.07527 R20 2.07459 0.00000 0.00001 0.00000 0.00001 2.07460 R21 2.64878 -0.00002 0.00001 -0.00004 -0.00003 2.64874 R22 2.65222 0.00000 -0.00000 0.00001 0.00001 2.65222 R23 2.63398 0.00001 0.00000 0.00001 0.00002 2.63400 R24 3.61923 -0.00002 -0.00001 -0.00007 -0.00008 3.61915 R25 2.63432 -0.00000 0.00001 -0.00001 -0.00000 2.63431 R26 2.04955 0.00000 0.00000 0.00001 0.00001 2.04955 R27 2.63661 0.00000 -0.00000 0.00001 0.00000 2.63661 R28 2.05340 0.00000 0.00000 -0.00000 0.00000 2.05340 R29 2.63250 -0.00000 -0.00000 -0.00000 -0.00000 2.63250 R30 2.05313 -0.00000 0.00000 -0.00000 0.00000 2.05313 R31 2.05228 0.00000 0.00000 -0.00000 0.00000 2.05228 A1 1.84584 0.00000 -0.00001 0.00001 0.00000 1.84584 A2 1.94559 -0.00000 -0.00000 -0.00001 -0.00002 1.94557 A3 1.94904 -0.00000 0.00001 -0.00001 -0.00000 1.94904 A4 1.90849 0.00000 -0.00001 0.00001 0.00000 1.90849 A5 1.90609 -0.00000 0.00000 -0.00001 -0.00001 1.90608 A6 1.90742 0.00000 0.00001 0.00002 0.00002 1.90745 A7 2.06981 0.00000 0.00000 -0.00003 -0.00002 2.06979 A8 2.01097 -0.00001 0.00000 -0.00000 -0.00000 2.01096 A9 2.16087 0.00001 0.00001 0.00001 0.00002 2.16089 A10 2.11132 -0.00001 -0.00001 -0.00001 -0.00002 2.11130 A11 2.06921 0.00001 0.00000 0.00002 0.00002 2.06923 A12 2.10678 -0.00001 0.00000 -0.00003 -0.00002 2.10675 A13 2.10715 0.00000 -0.00001 0.00001 0.00000 2.10715 A14 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A15 2.01453 -0.00001 -0.00000 -0.00000 -0.00001 2.01452 A16 2.15823 0.00001 -0.00000 0.00001 0.00001 2.15824 A17 2.07771 -0.00000 -0.00000 -0.00001 -0.00001 2.07770 A18 2.11257 0.00001 0.00001 0.00002 0.00003 2.11260 A19 2.09289 -0.00000 -0.00000 -0.00001 -0.00002 2.09287 A20 2.12051 0.00000 -0.00000 0.00001 0.00000 2.12051 A21 2.08117 0.00000 0.00000 0.00001 0.00001 2.08118 A22 2.08151 -0.00000 -0.00000 -0.00001 -0.00001 2.08149 A23 2.07721 0.00000 0.00001 -0.00000 0.00001 2.07721 A24 2.11215 0.00000 -0.00000 0.00000 0.00000 2.11215 A25 2.09382 -0.00000 -0.00001 -0.00000 -0.00001 2.09382 A26 2.06887 0.00001 0.00000 0.00001 0.00001 2.06889 A27 1.84583 -0.00000 -0.00001 0.00000 -0.00000 1.84583 A28 1.94944 0.00000 0.00001 0.00000 0.00001 1.94945 A29 1.94778 -0.00000 -0.00001 -0.00000 -0.00001 1.94777 A30 1.90683 -0.00000 0.00001 -0.00001 0.00001 1.90684 A31 1.90733 0.00000 -0.00001 0.00001 0.00001 1.90734 A32 1.90529 -0.00000 -0.00000 -0.00001 -0.00001 1.90528 A33 2.14616 0.00001 0.00002 -0.00000 0.00002 2.14618 A34 2.09451 -0.00002 -0.00002 -0.00004 -0.00006 2.09446 A35 2.04250 0.00001 -0.00000 0.00004 0.00004 2.04254 A36 2.13132 -0.00001 -0.00001 -0.00003 -0.00003 2.13128 A37 2.09711 -0.00001 0.00001 -0.00006 -0.00005 2.09706 A38 2.05473 0.00002 -0.00000 0.00009 0.00009 2.05481 A39 2.08528 0.00000 0.00000 0.00001 0.00001 2.08530 A40 2.08850 -0.00000 -0.00000 -0.00001 -0.00001 2.08848 A41 2.10940 -0.00000 -0.00000 -0.00000 -0.00000 2.10940 A42 2.09132 0.00000 -0.00000 0.00001 0.00001 2.09132 A43 2.08750 -0.00000 0.00000 -0.00001 -0.00001 2.08749 A44 2.10437 0.00000 -0.00000 0.00001 0.00000 2.10437 A45 2.09131 -0.00000 -0.00000 -0.00001 -0.00001 2.09130 A46 2.09964 0.00000 0.00000 -0.00000 0.00000 2.09964 A47 2.09223 0.00000 -0.00000 0.00001 0.00001 2.09224 A48 2.12460 -0.00000 0.00001 -0.00002 -0.00001 2.12458 A49 2.06382 -0.00000 -0.00000 -0.00001 -0.00001 2.06381 A50 2.09477 0.00000 -0.00000 0.00002 0.00002 2.09479 D1 -3.09026 -0.00000 -0.00018 -0.00007 -0.00025 -3.09051 D2 -1.01775 -0.00000 -0.00019 -0.00006 -0.00025 -1.01800 D3 1.12142 0.00000 -0.00018 -0.00005 -0.00024 1.12119 D4 3.04752 0.00000 0.00020 0.00005 0.00024 3.04776 D5 -0.10260 0.00000 0.00019 0.00012 0.00031 -0.10230 D6 3.12812 0.00000 -0.00002 0.00017 0.00015 3.12828 D7 -0.00255 0.00000 0.00003 0.00010 0.00013 -0.00242 D8 -0.00520 0.00000 -0.00001 0.00010 0.00009 -0.00511 D9 -3.13588 0.00000 0.00004 0.00003 0.00007 -3.13581 D10 -3.12993 -0.00000 0.00002 -0.00011 -0.00008 -3.13001 D11 0.01006 -0.00000 -0.00000 -0.00009 -0.00010 0.00997 D12 0.00267 0.00000 0.00001 -0.00003 -0.00001 0.00265 D13 -3.14053 -0.00000 -0.00001 -0.00001 -0.00003 -3.14056 D14 0.00309 -0.00000 0.00000 -0.00011 -0.00010 0.00298 D15 3.13991 -0.00000 -0.00004 -0.00007 -0.00011 3.13980 D16 3.13376 -0.00000 -0.00005 -0.00004 -0.00008 3.13367 D17 -0.01260 -0.00000 -0.00009 -0.00001 -0.00009 -0.01269 D18 -1.27159 0.00000 -0.00013 0.00020 0.00007 -1.27153 D19 1.87312 0.00000 -0.00011 0.00009 -0.00002 1.87310 D20 1.88116 0.00000 -0.00008 0.00013 0.00005 1.88120 D21 -1.25731 -0.00000 -0.00006 0.00002 -0.00004 -1.25735 D22 0.00152 0.00000 -0.00000 0.00004 0.00004 0.00156 D23 3.13583 0.00000 -0.00003 0.00002 -0.00001 3.13582 D24 -3.13490 -0.00000 0.00004 0.00001 0.00005 -3.13486 D25 -0.00059 -0.00000 0.00001 -0.00001 -0.00000 -0.00059 D26 -3.10869 -0.00000 -0.00052 0.00002 -0.00050 -3.10919 D27 0.02799 0.00000 -0.00056 0.00005 -0.00051 0.02748 D28 -0.00419 0.00000 0.00001 0.00003 0.00004 -0.00415 D29 3.13987 -0.00000 -0.00000 -0.00003 -0.00004 3.13983 D30 -3.13859 0.00000 0.00004 0.00005 0.00009 -3.13850 D31 0.00547 -0.00000 0.00002 -0.00001 0.00001 0.00548 D32 0.00212 -0.00000 -0.00002 -0.00004 -0.00005 0.00207 D33 -3.13789 -0.00000 0.00001 -0.00005 -0.00004 -3.13792 D34 3.14125 -0.00000 -0.00000 0.00003 0.00002 3.14127 D35 0.00124 0.00000 0.00003 0.00001 0.00004 0.00128 D36 3.12448 0.00000 0.00050 0.00004 0.00054 3.12502 D37 -1.08611 0.00000 0.00052 0.00003 0.00055 -1.08556 D38 1.05217 0.00000 0.00052 0.00002 0.00054 1.05271 D39 3.13441 -0.00000 0.00004 -0.00006 -0.00002 3.13439 D40 -0.01577 0.00000 -0.00002 0.00019 0.00017 -0.01560 D41 -0.01021 0.00000 0.00002 0.00004 0.00006 -0.01015 D42 3.12279 0.00001 -0.00004 0.00029 0.00026 3.12304 D43 -3.13706 0.00000 -0.00001 0.00003 0.00002 -3.13704 D44 0.00219 0.00000 -0.00001 0.00006 0.00005 0.00224 D45 0.00747 -0.00000 0.00001 -0.00007 -0.00006 0.00742 D46 -3.13646 -0.00000 0.00001 -0.00004 -0.00003 -3.13649 D47 0.00611 -0.00000 -0.00003 0.00001 -0.00002 0.00609 D48 -3.14000 -0.00000 -0.00004 0.00003 -0.00001 -3.14001 D49 -3.12709 -0.00000 0.00002 -0.00023 -0.00021 -3.12730 D50 0.00999 -0.00000 0.00001 -0.00021 -0.00021 0.00978 D51 0.00111 -0.00000 0.00002 -0.00005 -0.00003 0.00108 D52 3.14100 0.00000 0.00000 0.00000 0.00000 3.14101 D53 -3.13592 -0.00000 0.00003 -0.00006 -0.00003 -3.13595 D54 0.00398 0.00000 0.00001 -0.00001 0.00000 0.00398 D55 -0.00373 0.00000 0.00001 0.00002 0.00003 -0.00370 D56 3.13989 0.00000 -0.00001 0.00006 0.00005 3.13994 D57 3.13957 -0.00000 0.00003 -0.00003 -0.00000 3.13957 D58 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D59 -0.00071 0.00000 -0.00002 0.00004 0.00001 -0.00069 D60 -3.13992 -0.00000 -0.00002 0.00001 -0.00001 -3.13993 D61 3.13887 -0.00000 -0.00001 -0.00000 -0.00001 3.13886 D62 -0.00034 -0.00000 -0.00000 -0.00004 -0.00004 -0.00038 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000952 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-1.082582D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4178 -DE/DX = 0.0 ! ! R2 R(1,28) 1.0915 -DE/DX = 0.0 ! ! R3 R(1,29) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,30) 1.0982 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3631 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4075 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4009 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4069 -DE/DX = 0.0 ! ! R9 R(4,17) 1.491 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4018 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3653 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3926 -DE/DX = 0.0 ! ! R13 R(6,11) 1.083 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3929 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0831 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4178 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0916 -DE/DX = 0.0 ! ! R19 R(13,15) 1.0982 -DE/DX = 0.0 ! ! R20 R(13,16) 1.0978 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4017 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4035 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3938 -DE/DX = 0.0 ! ! R24 R(18,27) 1.9152 -DE/DX = 0.0 ! ! R25 R(19,20) 1.394 -DE/DX = 0.0 ! ! R26 R(19,26) 1.0846 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3952 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3931 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0865 -DE/DX = 0.0 ! ! R31 R(22,23) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,28) 105.7589 -DE/DX = 0.0 ! ! A2 A(2,1,29) 111.4738 -DE/DX = 0.0 ! ! A3 A(2,1,30) 111.6718 -DE/DX = 0.0 ! ! A4 A(28,1,29) 109.3482 -DE/DX = 0.0 ! ! A5 A(28,1,30) 109.2108 -DE/DX = 0.0 ! ! A6 A(29,1,30) 109.2872 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5915 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.2198 -DE/DX = 0.0 ! ! A9 A(2,3,8) 123.8088 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.9696 -DE/DX = 0.0 ! ! A11 A(3,4,5) 118.5569 -DE/DX = 0.0 ! ! A12 A(3,4,17) 120.7094 -DE/DX = 0.0 ! ! A13 A(5,4,17) 120.7307 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.9177 -DE/DX = 0.0 ! ! A15 A(4,5,12) 115.424 -DE/DX = 0.0 ! ! A16 A(6,5,12) 123.6577 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.0438 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.0414 -DE/DX = 0.0 ! ! A19 A(7,6,11) 119.9135 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.496 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.2423 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.2615 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.0151 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.0175 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.9673 -DE/DX = 0.0 ! ! A26 A(5,12,13) 118.5377 -DE/DX = 0.0 ! ! A27 A(12,13,14) 105.7584 -DE/DX = 0.0 ! ! A28 A(12,13,15) 111.6944 -DE/DX = 0.0 ! ! A29 A(12,13,16) 111.5996 -DE/DX = 0.0 ! ! A30 A(14,13,15) 109.2532 -DE/DX = 0.0 ! ! A31 A(14,13,16) 109.2821 -DE/DX = 0.0 ! ! A32 A(15,13,16) 109.1651 -DE/DX = 0.0 ! ! A33 A(4,17,18) 122.9662 -DE/DX = 0.0 ! ! A34 A(4,17,22) 120.0068 -DE/DX = 0.0 ! ! A35 A(18,17,22) 117.0268 -DE/DX = 0.0 ! ! A36 A(17,18,19) 122.1154 -DE/DX = 0.0 ! ! A37 A(17,18,27) 120.1557 -DE/DX = 0.0 ! ! A38 A(19,18,27) 117.7272 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.478 -DE/DX = 0.0 ! ! A40 A(18,19,26) 119.662 -DE/DX = 0.0 ! ! A41 A(20,19,26) 120.8595 -DE/DX = 0.0 ! ! A42 A(19,20,21) 119.8236 -DE/DX = 0.0 ! ! A43 A(19,20,25) 119.6047 -DE/DX = 0.0 ! ! A44 A(21,20,25) 120.5716 -DE/DX = 0.0 ! ! A45 A(20,21,22) 119.8234 -DE/DX = 0.0 ! ! A46 A(20,21,24) 120.3004 -DE/DX = 0.0 ! ! A47 A(22,21,24) 119.8761 -DE/DX = 0.0 ! ! A48 A(17,22,21) 121.7304 -DE/DX = 0.0 ! ! A49 A(17,22,23) 118.2482 -DE/DX = 0.0 ! ! A50 A(21,22,23) 120.0213 -DE/DX = 0.0 ! ! D1 D(28,1,2,3) -177.0591 -DE/DX = 0.0 ! ! D2 D(29,1,2,3) -58.3125 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 64.2528 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 174.6099 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -5.8788 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.2283 -DE/DX = 0.0 ! ! D7 D(2,3,4,17) -0.1461 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.2981 -DE/DX = 0.0 ! ! D9 D(8,3,4,17) -179.6726 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.3315 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.5766 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.1528 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.939 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.1768 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 179.9037 -DE/DX = 0.0 ! ! D16 D(17,4,5,6) 179.5511 -DE/DX = 0.0 ! ! D17 D(17,4,5,12) -0.722 -DE/DX = 0.0 ! ! D18 D(3,4,17,18) -72.8568 -DE/DX = 0.0 ! ! D19 D(3,4,17,22) 107.322 -DE/DX = 0.0 ! ! D20 D(5,4,17,18) 107.7824 -DE/DX = 0.0 ! ! D21 D(5,4,17,22) -72.0388 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 0.0869 -DE/DX = 0.0 ! ! D23 D(4,5,6,11) 179.67 -DE/DX = 0.0 ! ! D24 D(12,5,6,7) -179.6168 -DE/DX = 0.0 ! ! D25 D(12,5,6,11) -0.0337 -DE/DX = 0.0 ! ! D26 D(4,5,12,13) -178.1151 -DE/DX = 0.0 ! ! D27 D(6,5,12,13) 1.6034 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -0.24 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 179.9012 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -179.8279 -DE/DX = 0.0 ! ! D31 D(11,6,7,10) 0.3134 -DE/DX = 0.0 ! ! D32 D(6,7,8,3) 0.1216 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -179.7876 -DE/DX = 0.0 ! ! D34 D(10,7,8,3) 179.9803 -DE/DX = 0.0 ! ! D35 D(10,7,8,9) 0.0712 -DE/DX = 0.0 ! ! D36 D(5,12,13,14) 179.0194 -DE/DX = 0.0 ! ! D37 D(5,12,13,15) -62.2297 -DE/DX = 0.0 ! ! D38 D(5,12,13,16) 60.2848 -DE/DX = 0.0 ! ! D39 D(4,17,18,19) 179.5887 -DE/DX = 0.0 ! ! D40 D(4,17,18,27) -0.9036 -DE/DX = 0.0 ! ! D41 D(22,17,18,19) -0.5852 -DE/DX = 0.0 ! ! D42 D(22,17,18,27) 178.9226 -DE/DX = 0.0 ! ! D43 D(4,17,22,21) -179.7403 -DE/DX = 0.0 ! ! D44 D(4,17,22,23) 0.1255 -DE/DX = 0.0 ! ! D45 D(18,17,22,21) 0.4282 -DE/DX = 0.0 ! ! D46 D(18,17,22,23) -179.706 -DE/DX = 0.0 ! ! D47 D(17,18,19,20) 0.3499 -DE/DX = 0.0 ! ! D48 D(17,18,19,26) -179.9085 -DE/DX = 0.0 ! ! D49 D(27,18,19,20) -179.1692 -DE/DX = 0.0 ! ! D50 D(27,18,19,26) 0.5723 -DE/DX = 0.0 ! ! D51 D(18,19,20,21) 0.0634 -DE/DX = 0.0 ! ! D52 D(18,19,20,25) 179.9661 -DE/DX = 0.0 ! ! D53 D(26,19,20,21) -179.675 -DE/DX = 0.0 ! ! D54 D(26,19,20,25) 0.2278 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.2138 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) 179.9024 -DE/DX = 0.0 ! ! D57 D(25,20,21,22) 179.8844 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) 0.0006 -DE/DX = 0.0 ! ! D59 D(20,21,22,17) -0.0404 -DE/DX = 0.0 ! ! D60 D(20,21,22,23) -179.9039 -DE/DX = 0.0 ! ! D61 D(24,21,22,17) 179.8439 -DE/DX = 0.0 ! ! D62 D(24,21,22,23) -0.0196 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000906 -0.003819 0.000085 2 8 0 0.000237 0.000231 1.417925 3 6 0 1.197599 0.001477 2.069264 4 6 0 1.118706 0.125130 3.469090 5 6 0 2.312669 0.117771 4.213258 6 6 0 3.556353 -0.006021 3.578370 7 6 0 3.598820 -0.120853 2.191149 8 6 0 2.435589 -0.120225 1.424953 9 1 0 2.497254 -0.214437 0.347760 10 1 0 4.561388 -0.215369 1.695461 11 1 0 4.476965 -0.006602 4.148788 12 8 0 2.162002 0.243616 5.564421 13 6 0 3.324748 0.285039 6.374675 14 1 0 2.967954 0.405120 7.399303 15 1 0 3.905000 -0.644336 6.299858 16 1 0 3.969357 1.134408 6.113379 17 6 0 -0.202406 0.247027 4.149470 18 6 0 -0.984165 1.409155 4.094733 19 6 0 -2.221014 1.500836 4.730813 20 6 0 -2.703199 0.410669 5.453534 21 6 0 -1.945445 -0.758056 5.534582 22 6 0 -0.713086 -0.830881 4.889138 23 1 0 -0.121324 -1.739559 4.948798 24 1 0 -2.313068 -1.611801 6.097070 25 1 0 -3.666919 0.480087 5.950680 26 1 0 -2.793650 2.419274 4.661103 27 35 0 -0.359157 2.944870 3.136088 28 1 0 -1.050163 0.049768 -0.295651 29 1 0 0.535708 0.863832 -0.404604 30 1 0 0.441616 -0.924420 -0.403184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417846 0.000000 3 C 2.391223 1.363055 0.000000 4 C 3.647486 2.339626 1.407489 0.000000 5 C 4.808144 3.629744 2.419424 1.406907 0.000000 6 C 5.045614 4.160952 2.800210 2.443618 1.401840 7 C 4.215743 3.682708 2.407423 2.800823 2.408330 8 C 2.824944 2.438339 1.400917 2.443947 2.801142 9 H 2.531017 2.725147 2.167786 3.429052 3.884135 10 H 4.871713 4.574670 3.391434 3.887642 3.392200 11 H 6.104349 5.243925 3.883133 3.428885 2.168826 12 O 5.975051 4.682510 3.633845 2.343698 1.365349 13 C 7.195750 5.975187 4.810585 3.651659 2.392489 14 H 7.983094 6.689407 5.630844 4.352550 3.265402 15 H 7.439994 6.284577 5.064091 4.045833 2.733171 16 H 7.377732 6.252005 5.032002 4.017104 2.718203 17 C 4.161841 2.750147 2.519437 1.491010 2.519202 18 C 4.441783 3.181103 3.293050 2.542089 3.542716 19 C 5.438075 4.261573 4.584631 3.825995 4.768125 20 C 6.100352 4.874749 5.180439 4.315844 5.175230 21 C 5.914454 4.616010 4.739625 3.799381 4.543622 22 C 5.009398 3.639903 3.506454 2.507180 3.242213 23 H 5.245670 3.938110 3.614205 2.684078 3.148811 24 H 6.716020 5.463006 5.581279 4.658356 5.285604 25 H 7.005954 5.850142 6.241634 5.402452 6.237417 26 H 5.949444 4.916887 5.337924 4.689404 5.618894 27 Br 4.319448 3.428140 3.496450 3.200922 4.036265 28 H 1.091454 2.010506 3.263065 4.345451 5.625258 29 H 1.097519 2.086659 2.702181 3.986361 5.003883 30 H 1.098160 2.089552 2.746233 4.068723 5.089060 6 7 8 9 10 6 C 0.000000 7 C 1.392614 0.000000 8 C 2.430301 1.392897 0.000000 9 H 3.406166 2.149485 1.083061 0.000000 10 H 2.144591 1.086820 2.145052 2.465146 0.000000 11 H 1.083007 2.148614 3.405790 4.290718 2.463640 12 O 2.439453 3.684596 4.164424 5.247452 4.575650 13 C 2.820935 4.212096 5.045254 6.103927 4.865669 14 H 3.887773 5.272524 6.020985 7.094340 5.954650 15 H 2.817001 4.153224 5.118453 6.131397 4.670688 16 H 2.810235 4.134836 5.089980 6.101543 4.657296 17 C 3.810309 4.291815 3.810103 4.685521 5.378634 18 C 4.783896 5.193102 4.600158 5.366203 6.256896 19 C 6.080848 6.553643 5.936372 6.664486 7.626251 20 C 6.547661 7.116258 6.551219 7.314670 8.203004 21 C 5.887453 6.505648 6.040641 6.851001 7.574446 22 C 4.541653 5.135739 4.734951 5.595569 6.196652 23 H 4.290516 4.905539 4.645162 5.509310 5.902131 24 H 6.585778 7.240827 6.826656 7.625378 8.281445 25 H 7.618386 8.202815 7.621233 8.358953 9.289542 26 H 6.883088 7.308665 6.653320 7.316763 8.356611 27 Br 4.922864 5.094816 4.487026 5.090685 6.022813 28 H 6.019231 5.275067 3.890995 3.614962 5.960229 29 H 5.073955 4.134029 2.815172 2.361436 4.667017 30 H 5.137880 4.164639 2.822187 2.300792 4.677562 11 12 13 14 15 11 H 0.000000 12 O 2.725010 0.000000 13 C 2.523338 1.417816 0.000000 14 H 3.607282 2.010580 1.091597 0.000000 15 H 2.315373 2.089825 1.098193 1.785552 0.000000 16 H 2.327916 2.088395 1.097827 1.785572 1.789651 17 C 4.686240 2.755454 4.170587 4.542862 4.721174 18 C 5.641918 3.662900 5.002849 5.248573 5.743112 19 C 6.890142 4.635335 5.910661 5.936903 6.677703 20 C 7.309668 4.869332 6.099215 5.995667 6.745191 21 C 6.613053 4.227926 5.437714 5.382532 5.901380 22 C 5.306994 3.142719 4.444794 4.623709 4.832354 23 H 4.978696 3.086349 4.243528 4.488681 4.385904 24 H 7.244103 4.873658 5.954832 5.801118 6.296148 25 H 8.355031 5.846489 7.007226 6.791588 7.662912 26 H 7.681744 5.487071 6.702691 6.689591 7.546067 27 Br 5.755417 4.421517 5.579811 5.974529 6.408968 28 H 7.092627 6.685509 7.980504 8.688145 8.278657 29 H 6.084779 6.217617 7.353391 8.187014 7.653529 30 H 6.151982 6.319521 7.464222 8.308361 7.550115 16 17 18 19 20 16 H 0.000000 17 C 4.695529 0.000000 18 C 5.356099 1.401672 0.000000 19 C 6.353459 2.446380 1.393843 0.000000 20 C 6.744049 2.825125 2.407985 1.394020 0.000000 21 C 6.237091 2.442726 2.773811 2.413415 1.395234 22 C 5.223638 1.403492 2.392138 2.781334 2.412580 23 H 5.133186 2.142901 3.374659 3.867347 3.397693 24 H 6.856442 3.421007 3.860248 3.400535 2.157945 25 H 7.665984 3.911716 3.391883 2.149568 1.086613 26 H 7.035498 3.419790 2.148336 1.084573 2.161162 27 Br 5.556803 2.886151 1.915217 2.845153 4.157796 28 H 8.212654 4.529536 4.596494 5.361141 5.992988 29 H 7.372060 4.654551 4.780316 5.863259 6.709222 30 H 7.690860 4.744861 5.263998 6.271314 6.780374 21 22 23 24 25 21 C 0.000000 22 C 1.393058 0.000000 23 H 2.152652 1.086018 0.000000 24 H 1.086472 2.151484 2.477619 0.000000 25 H 2.160928 3.401565 4.301377 2.496065 0.000000 26 H 3.402622 3.865780 4.951765 4.306103 2.487177 27 Br 4.688362 4.177887 5.028553 5.774810 4.993833 28 H 5.953631 5.269838 5.618601 6.724777 6.785958 29 H 6.637814 5.696950 5.989011 7.517716 7.628825 30 H 6.401780 5.417633 5.442890 7.093242 7.695731 26 27 28 29 30 26 H 0.000000 27 Br 2.920390 0.000000 28 H 5.764002 4.542679 0.000000 29 H 6.258228 4.203332 1.785934 0.000000 30 H 6.877080 5.304628 1.784939 1.790726 0.000000 Stoichiometry C14H13BrO2 Framework group C1[X(C14H13BrO2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567948 -3.283198 1.539076 2 8 0 0.262137 -1.922697 1.282551 3 6 0 1.231250 -1.125366 0.750570 4 6 0 0.818404 0.177655 0.414831 5 6 0 1.766999 1.065687 -0.124573 6 6 0 3.094703 0.664711 -0.328477 7 6 0 3.468358 -0.633564 0.009515 8 6 0 2.555066 -1.536710 0.548392 9 1 0 2.873354 -2.539498 0.805551 10 1 0 4.496485 -0.948350 -0.148725 11 1 0 3.825287 1.344969 -0.748477 12 8 0 1.297440 2.311134 -0.428799 13 6 0 2.187872 3.246432 -1.014078 14 1 0 1.599400 4.150091 -1.183445 15 1 0 3.027253 3.480851 -0.345859 16 1 0 2.580899 2.884696 -1.973194 17 6 0 -0.590296 0.611623 0.639210 18 6 0 -1.660009 0.168035 -0.150491 19 6 0 -2.971774 0.578836 0.080407 20 6 0 -3.239764 1.464686 1.122877 21 6 0 -2.195948 1.931664 1.922287 22 6 0 -0.892116 1.506707 1.677246 23 1 0 -0.077410 1.866936 2.298475 24 1 0 -2.395803 2.623482 2.735839 25 1 0 -4.261567 1.786723 1.304371 26 1 0 -3.769582 0.209370 -0.554650 27 35 0 -1.345590 -1.030584 -1.610802 28 1 0 -0.357369 -3.730939 1.905935 29 1 0 0.886166 -3.802528 0.626069 30 1 0 1.347765 -3.386052 2.305407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4308576 0.3400228 0.2753817 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89561 -61.85701 -56.37797 -56.37388 -56.37379 Alpha occ. eigenvalues -- -19.17486 -19.17343 -10.24684 -10.24596 -10.23893 Alpha occ. eigenvalues -- -10.23685 -10.23395 -10.20156 -10.19111 -10.19071 Alpha occ. eigenvalues -- -10.18998 -10.18791 -10.18716 -10.18670 -10.17944 Alpha occ. eigenvalues -- -10.17898 -8.56771 -6.52147 -6.50888 -6.50848 Alpha occ. eigenvalues -- -2.63718 -2.63362 -2.63332 -2.62327 -2.62327 Alpha occ. eigenvalues -- -1.06231 -1.06020 -0.86729 -0.84272 -0.78696 Alpha occ. eigenvalues -- -0.77590 -0.75026 -0.73347 -0.70969 -0.70097 Alpha occ. eigenvalues -- -0.68278 -0.62235 -0.59634 -0.58192 -0.57659 Alpha occ. eigenvalues -- -0.53759 -0.50797 -0.49677 -0.48378 -0.47446 Alpha occ. eigenvalues -- -0.46977 -0.46311 -0.45323 -0.44361 -0.44102 Alpha occ. eigenvalues -- -0.41978 -0.40708 -0.40408 -0.38989 -0.38118 Alpha occ. eigenvalues -- -0.37695 -0.36197 -0.35277 -0.34069 -0.33988 Alpha occ. eigenvalues -- -0.33211 -0.31733 -0.30043 -0.29486 -0.27043 Alpha occ. eigenvalues -- -0.24799 -0.22883 -0.21604 -0.21307 Alpha virt. eigenvalues -- -0.00926 0.00145 0.01129 0.02265 0.02605 Alpha virt. eigenvalues -- 0.09192 0.10654 0.10854 0.11698 0.13403 Alpha virt. eigenvalues -- 0.14034 0.15182 0.15514 0.15657 0.16020 Alpha virt. eigenvalues -- 0.16805 0.16925 0.17167 0.18358 0.18865 Alpha virt. eigenvalues -- 0.19121 0.20353 0.24012 0.25702 0.26099 Alpha virt. eigenvalues -- 0.28598 0.29704 0.30230 0.31711 0.33186 Alpha virt. eigenvalues -- 0.35286 0.37076 0.37585 0.40103 0.43526 Alpha virt. eigenvalues -- 0.44676 0.45722 0.46498 0.47101 0.48506 Alpha virt. eigenvalues -- 0.48862 0.49957 0.50446 0.51306 0.53006 Alpha virt. eigenvalues -- 0.53054 0.53484 0.55249 0.55835 0.56370 Alpha virt. eigenvalues -- 0.56943 0.57529 0.57831 0.58551 0.58844 Alpha virt. eigenvalues -- 0.60348 0.60746 0.61196 0.61693 0.62151 Alpha virt. eigenvalues -- 0.63065 0.63796 0.64330 0.64973 0.66660 Alpha virt. eigenvalues -- 0.68154 0.68705 0.70538 0.73278 0.73539 Alpha virt. eigenvalues -- 0.75131 0.76289 0.78378 0.81030 0.82277 Alpha virt. eigenvalues -- 0.83464 0.84205 0.84714 0.84740 0.85071 Alpha virt. eigenvalues -- 0.85588 0.85688 0.86580 0.86957 0.87612 Alpha virt. eigenvalues -- 0.89179 0.89917 0.92023 0.93074 0.93740 Alpha virt. eigenvalues -- 0.94411 0.95876 0.97476 0.99100 1.00387 Alpha virt. eigenvalues -- 1.01129 1.02590 1.05690 1.05985 1.07598 Alpha virt. eigenvalues -- 1.07833 1.09953 1.11646 1.12538 1.14257 Alpha virt. eigenvalues -- 1.15316 1.18889 1.20485 1.22223 1.23401 Alpha virt. eigenvalues -- 1.23995 1.27542 1.28614 1.31902 1.33160 Alpha virt. eigenvalues -- 1.36275 1.39228 1.40395 1.42387 1.43150 Alpha virt. eigenvalues -- 1.44804 1.47013 1.47207 1.47640 1.48528 Alpha virt. eigenvalues -- 1.49499 1.52101 1.52827 1.54294 1.55766 Alpha virt. eigenvalues -- 1.57840 1.63035 1.67394 1.70206 1.71886 Alpha virt. eigenvalues -- 1.74316 1.76206 1.79070 1.81318 1.83009 Alpha virt. eigenvalues -- 1.84202 1.86811 1.88745 1.91603 1.93297 Alpha virt. eigenvalues -- 1.94301 1.94388 1.95207 1.96348 1.98203 Alpha virt. eigenvalues -- 1.98726 2.01388 2.04720 2.06575 2.06984 Alpha virt. eigenvalues -- 2.08616 2.10171 2.11176 2.12798 2.13124 Alpha virt. eigenvalues -- 2.14554 2.16824 2.17508 2.20458 2.21151 Alpha virt. eigenvalues -- 2.22464 2.24381 2.25524 2.26349 2.27384 Alpha virt. eigenvalues -- 2.29338 2.30231 2.34747 2.35444 2.38505 Alpha virt. eigenvalues -- 2.39964 2.40263 2.41343 2.50334 2.53970 Alpha virt. eigenvalues -- 2.55947 2.56451 2.58655 2.62873 2.63812 Alpha virt. eigenvalues -- 2.64253 2.68124 2.68712 2.69635 2.73530 Alpha virt. eigenvalues -- 2.74563 2.75986 2.78124 2.80715 2.82597 Alpha virt. eigenvalues -- 2.85032 2.88514 3.00506 3.05581 3.08145 Alpha virt. eigenvalues -- 3.09434 3.26858 3.37848 3.46367 4.05840 Alpha virt. eigenvalues -- 4.08195 4.09255 4.11308 4.11921 4.16342 Alpha virt. eigenvalues -- 4.21684 4.24688 4.30638 4.36584 4.37439 Alpha virt. eigenvalues -- 4.41733 4.48922 4.62942 4.72138 4.87825 Alpha virt. eigenvalues -- 8.65683 73.43731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889461 0.250118 -0.043448 0.006256 -0.000039 -0.000000 2 O 0.250118 8.205398 0.297642 -0.072321 0.003265 0.000082 3 C -0.043448 0.297642 4.571716 0.511261 0.000027 -0.054549 4 C 0.006256 -0.072321 0.511261 5.236406 0.512120 -0.069293 5 C -0.000039 0.003265 0.000027 0.512120 4.580210 0.435680 6 C -0.000000 0.000082 -0.054549 -0.069293 0.435680 5.156329 7 C 0.000269 0.004112 0.011069 -0.031719 0.011102 0.501117 8 C -0.007668 -0.071039 0.439665 -0.069471 -0.054659 -0.029253 9 H 0.006563 -0.007870 -0.043895 0.003561 0.000652 0.004731 10 H -0.000007 -0.000055 0.002955 0.000954 0.002973 -0.037425 11 H -0.000000 0.000002 0.000659 0.003534 -0.044486 0.354277 12 O 0.000000 -0.000009 0.003137 -0.069637 0.302516 -0.071433 13 C -0.000000 0.000000 -0.000033 0.006113 -0.043959 -0.007895 14 H 0.000000 -0.000000 0.000006 0.000078 0.003078 0.000151 15 H 0.000000 -0.000000 -0.000021 -0.000336 -0.005217 0.005508 16 H 0.000000 0.000000 -0.000018 -0.000279 -0.005136 0.005724 17 C -0.000240 0.001433 -0.052694 0.250020 -0.053750 0.009685 18 C -0.000051 0.000092 -0.005468 -0.051445 -0.000074 -0.000078 19 C 0.000003 -0.000289 0.000118 0.007759 -0.000035 0.000002 20 C -0.000001 0.000021 0.000028 0.000011 0.000030 0.000000 21 C 0.000001 -0.000049 -0.000007 0.006811 0.000197 0.000003 22 C 0.000005 -0.000467 0.000250 -0.054998 -0.003576 0.000148 23 H -0.000001 -0.000006 0.000323 -0.006444 0.001686 -0.000099 24 H -0.000000 0.000000 -0.000001 -0.000189 -0.000006 -0.000000 25 H 0.000000 0.000000 0.000000 0.000007 0.000000 0.000000 26 H 0.000000 -0.000002 -0.000003 -0.000136 -0.000001 -0.000000 27 Br 0.000468 0.000949 -0.001515 -0.010736 0.000136 0.000124 28 H 0.386946 -0.033649 0.003137 0.000085 0.000006 -0.000000 29 H 0.362879 -0.035016 -0.004653 -0.000186 -0.000029 -0.000002 30 H 0.362263 -0.035203 -0.005696 -0.000413 -0.000011 -0.000004 7 8 9 10 11 12 1 C 0.000269 -0.007668 0.006563 -0.000007 -0.000000 0.000000 2 O 0.004112 -0.071039 -0.007870 -0.000055 0.000002 -0.000009 3 C 0.011069 0.439665 -0.043895 0.002955 0.000659 0.003137 4 C -0.031719 -0.069471 0.003561 0.000954 0.003534 -0.069637 5 C 0.011102 -0.054659 0.000652 0.002973 -0.044486 0.302516 6 C 0.501117 -0.029253 0.004731 -0.037425 0.354277 -0.071433 7 C 4.861567 0.501143 -0.039266 0.355714 -0.039154 0.004120 8 C 0.501143 5.151851 0.353979 -0.037350 0.004713 0.000086 9 H -0.039266 0.353979 0.595242 -0.005428 -0.000174 0.000002 10 H 0.355714 -0.037350 -0.005428 0.593376 -0.005441 -0.000055 11 H -0.039154 0.004713 -0.000174 -0.005441 0.595952 -0.007998 12 O 0.004120 0.000086 0.000002 -0.000055 -0.007998 8.199168 13 C 0.000288 -0.000002 -0.000000 -0.000007 0.006538 0.250572 14 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000068 -0.033895 15 H -0.000120 -0.000001 0.000000 0.000003 0.001669 -0.035364 16 H -0.000126 -0.000005 0.000000 0.000003 0.001632 -0.034912 17 C -0.000692 0.009658 -0.000130 0.000009 -0.000130 -0.002317 18 C 0.000021 0.000147 -0.000004 0.000000 -0.000000 -0.000513 19 C -0.000000 0.000004 -0.000000 0.000000 -0.000000 -0.000058 20 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000023 21 C -0.000000 0.000003 -0.000000 0.000000 -0.000000 -0.000191 22 C 0.000008 -0.000074 -0.000000 0.000000 -0.000003 0.003145 23 H -0.000016 -0.000015 0.000001 -0.000000 0.000004 0.000517 24 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000001 25 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 27 Br -0.000050 -0.000431 0.000007 -0.000001 0.000003 0.000017 28 H 0.000000 0.000138 -0.000070 -0.000000 -0.000000 -0.000000 29 H -0.000147 0.006028 0.001613 0.000002 0.000000 0.000000 30 H -0.000094 0.005009 0.001595 0.000004 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 0.000000 0.000000 -0.000240 -0.000051 2 O 0.000000 -0.000000 -0.000000 0.000000 0.001433 0.000092 3 C -0.000033 0.000006 -0.000021 -0.000018 -0.052694 -0.005468 4 C 0.006113 0.000078 -0.000336 -0.000279 0.250020 -0.051445 5 C -0.043959 0.003078 -0.005217 -0.005136 -0.053750 -0.000074 6 C -0.007895 0.000151 0.005508 0.005724 0.009685 -0.000078 7 C 0.000288 0.000000 -0.000120 -0.000126 -0.000692 0.000021 8 C -0.000002 -0.000000 -0.000001 -0.000005 0.009658 0.000147 9 H -0.000000 -0.000000 0.000000 0.000000 -0.000130 -0.000004 10 H -0.000007 -0.000000 0.000003 0.000003 0.000009 0.000000 11 H 0.006538 -0.000068 0.001669 0.001632 -0.000130 -0.000000 12 O 0.250572 -0.033895 -0.035364 -0.034912 -0.002317 -0.000513 13 C 4.891148 0.386789 0.361984 0.363206 -0.000039 0.000007 14 H 0.386789 0.536704 -0.032415 -0.031322 -0.000051 0.000003 15 H 0.361984 -0.032415 0.604093 -0.049637 0.000052 -0.000001 16 H 0.363206 -0.031322 -0.049637 0.596561 0.000021 -0.000001 17 C -0.000039 -0.000051 0.000052 0.000021 4.881686 0.504265 18 C 0.000007 0.000003 -0.000001 -0.000001 0.504265 4.847086 19 C -0.000000 0.000000 -0.000000 0.000000 -0.025020 0.492490 20 C -0.000001 -0.000000 0.000000 0.000000 -0.035964 -0.025170 21 C 0.000004 0.000001 0.000000 -0.000000 -0.019011 -0.044514 22 C -0.000051 0.000021 -0.000010 0.000005 0.518368 -0.024948 23 H -0.000018 -0.000003 0.000003 0.000002 -0.040559 0.005765 24 H 0.000000 0.000000 -0.000000 0.000000 0.003740 0.000914 25 H -0.000000 -0.000000 0.000000 0.000000 0.000792 0.004020 26 H 0.000000 0.000000 0.000000 -0.000000 0.004488 -0.039251 27 Br -0.000007 -0.000001 0.000000 0.000002 -0.061332 0.266611 28 H 0.000000 -0.000000 0.000000 -0.000000 -0.000062 0.000031 29 H 0.000000 -0.000000 0.000000 -0.000000 0.000026 0.000003 30 H 0.000000 0.000000 -0.000000 0.000000 0.000036 -0.000004 19 20 21 22 23 24 1 C 0.000003 -0.000001 0.000001 0.000005 -0.000001 -0.000000 2 O -0.000289 0.000021 -0.000049 -0.000467 -0.000006 0.000000 3 C 0.000118 0.000028 -0.000007 0.000250 0.000323 -0.000001 4 C 0.007759 0.000011 0.006811 -0.054998 -0.006444 -0.000189 5 C -0.000035 0.000030 0.000197 -0.003576 0.001686 -0.000006 6 C 0.000002 0.000000 0.000003 0.000148 -0.000099 -0.000000 7 C -0.000000 0.000000 -0.000000 0.000008 -0.000016 0.000000 8 C 0.000004 0.000000 0.000003 -0.000074 -0.000015 -0.000000 9 H -0.000000 0.000000 -0.000000 -0.000000 0.000001 0.000000 10 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 -0.000003 0.000004 0.000000 12 O -0.000058 0.000023 -0.000191 0.003145 0.000517 -0.000001 13 C -0.000000 -0.000001 0.000004 -0.000051 -0.000018 0.000000 14 H 0.000000 -0.000000 0.000001 0.000021 -0.000003 0.000000 15 H -0.000000 0.000000 0.000000 -0.000010 0.000003 -0.000000 16 H 0.000000 0.000000 -0.000000 0.000005 0.000002 0.000000 17 C -0.025020 -0.035964 -0.019011 0.518368 -0.040559 0.003740 18 C 0.492490 -0.025170 -0.044514 -0.024948 0.005765 0.000914 19 C 4.998275 0.515710 -0.025592 -0.054789 0.000471 0.004338 20 C 0.515710 4.872791 0.539460 -0.027002 0.004702 -0.042693 21 C -0.025592 0.539460 4.887239 0.514191 -0.044643 0.356501 22 C -0.054789 -0.027002 0.514191 4.937320 0.356086 -0.037743 23 H 0.000471 0.004702 -0.044643 0.356086 0.591328 -0.005450 24 H 0.004338 -0.042693 0.356501 -0.037743 -0.005450 0.595352 25 H -0.040303 0.358089 -0.040986 0.004311 -0.000191 -0.005147 26 H 0.357130 -0.041636 0.004401 0.000520 0.000017 -0.000175 27 Br -0.070637 0.005793 0.000016 0.006594 -0.000127 0.000009 28 H 0.000001 -0.000000 0.000000 0.000002 -0.000000 0.000000 29 H 0.000001 0.000000 -0.000000 -0.000002 -0.000000 0.000000 30 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000468 0.386946 0.362879 0.362263 2 O 0.000000 -0.000002 0.000949 -0.033649 -0.035016 -0.035203 3 C 0.000000 -0.000003 -0.001515 0.003137 -0.004653 -0.005696 4 C 0.000007 -0.000136 -0.010736 0.000085 -0.000186 -0.000413 5 C 0.000000 -0.000001 0.000136 0.000006 -0.000029 -0.000011 6 C 0.000000 -0.000000 0.000124 -0.000000 -0.000002 -0.000004 7 C -0.000000 0.000000 -0.000050 0.000000 -0.000147 -0.000094 8 C 0.000000 -0.000000 -0.000431 0.000138 0.006028 0.005009 9 H -0.000000 0.000000 0.000007 -0.000070 0.001613 0.001595 10 H -0.000000 -0.000000 -0.000001 -0.000000 0.000002 0.000004 11 H -0.000000 0.000000 0.000003 -0.000000 0.000000 0.000000 12 O 0.000000 -0.000000 0.000017 -0.000000 0.000000 -0.000000 13 C -0.000000 0.000000 -0.000007 0.000000 0.000000 0.000000 14 H -0.000000 0.000000 -0.000001 -0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 16 H 0.000000 -0.000000 0.000002 -0.000000 -0.000000 0.000000 17 C 0.000792 0.004488 -0.061332 -0.000062 0.000026 0.000036 18 C 0.004020 -0.039251 0.266611 0.000031 0.000003 -0.000004 19 C -0.040303 0.357130 -0.070637 0.000001 0.000001 -0.000000 20 C 0.358089 -0.041636 0.005793 -0.000000 0.000000 0.000000 21 C -0.040986 0.004401 0.000016 0.000000 -0.000000 0.000000 22 C 0.004311 0.000520 0.006594 0.000002 -0.000002 0.000000 23 H -0.000191 0.000017 -0.000127 -0.000000 -0.000000 0.000000 24 H -0.005147 -0.000175 0.000009 0.000000 0.000000 -0.000000 25 H 0.591726 -0.005547 -0.000161 -0.000000 0.000000 0.000000 26 H -0.005547 0.573545 -0.002245 0.000000 -0.000000 -0.000000 27 Br -0.000161 -0.002245 35.008654 -0.000028 0.000347 0.000034 28 H -0.000000 0.000000 -0.000028 0.535531 -0.030415 -0.033150 29 H 0.000000 -0.000000 0.000347 -0.030415 0.593504 -0.049282 30 H 0.000000 -0.000000 0.000034 -0.033150 -0.049282 0.606101 Mulliken charges: 1 1 C -0.213779 2 O -0.507139 3 C 0.370005 4 C -0.107370 5 C 0.357301 6 C -0.203530 7 C -0.139145 8 C -0.202456 9 H 0.128891 10 H 0.129775 11 H 0.128473 12 O -0.506919 13 C -0.214637 14 H 0.170923 15 H 0.149809 16 H 0.154281 17 C 0.107714 18 C 0.070069 19 C -0.159581 20 C -0.124191 21 C -0.133833 22 C -0.137313 23 H 0.136669 24 H 0.130551 25 H 0.133391 26 H 0.148894 27 Br -0.142494 28 H 0.171496 29 H 0.155329 30 H 0.148814 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.261861 2 O -0.507139 3 C 0.370005 4 C -0.107370 5 C 0.357301 6 C -0.075057 7 C -0.009371 8 C -0.073564 12 O -0.506919 13 C 0.260376 17 C 0.107714 18 C 0.070069 19 C -0.010687 20 C 0.009200 21 C -0.003282 22 C -0.000644 27 Br -0.142494 Electronic spatial extent (au): = 4571.1917 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7013 Y= 0.3915 Z= 0.9281 Tot= 1.9771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.5713 YY= -95.2914 ZZ= -109.4387 XY= -0.2088 XZ= -3.6145 YZ= -3.2448 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5292 YY= 5.8090 ZZ= -8.3382 XY= -0.2088 XZ= -3.6145 YZ= -3.2448 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.4495 YYY= -42.2078 ZZZ= -46.6421 XYY= 13.4527 XXY= 6.8612 XXZ= -20.4779 XZZ= -12.4505 YZZ= -5.9840 YYZ= -5.8821 XYZ= -16.8005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2608.2193 YYYY= -1812.2433 ZZZZ= -957.1592 XXXY= 31.7487 XXXZ= 18.2416 YYYX= 96.1922 YYYZ= -37.7857 ZZZX= 59.4963 ZZZY= 49.7026 XXYY= -740.7908 XXZZ= -644.2234 YYZZ= -438.5567 XXYZ= 4.1524 YYXZ= -4.9512 ZZXY= 13.9972 N-N= 1.580356157773D+03 E-N=-1.090303214534D+04 KE= 3.241183068105D+03 B after Tr= -0.000333 -0.000604 0.000432 Rot= 1.000000 -0.000076 -0.000000 0.000071 Ang= -0.01 deg. Final structure in terms of initial Z-matrix: C O,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,B10,7,A9,8,D8,0 O,5,B11,6,A10,7,D9,0 C,12,B12,5,A11,6,D10,0 H,13,B13,12,A12,5,D11,0 H,13,B14,12,A13,5,D12,0 H,13,B15,12,A14,5,D13,0 C,4,B16,5,A15,6,D14,0 C,17,B17,4,A16,5,D15,0 C,18,B18,17,A17,4,D16,0 C,19,B19,18,A18,17,D17,0 C,20,B20,19,A19,18,D18,0 C,21,B21,20,A20,19,D19,0 H,22,B22,21,A21,20,D20,0 H,21,B23,20,A22,19,D21,0 H,20,B24,19,A23,18,D22,0 H,19,B25,18,A24,17,D23,0 Br,18,B26,17,A25,4,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 H,1,B29,2,A28,3,D27,0 Variables: B1=1.41784613 B2=1.3630554 B3=1.40748938 B4=1.40690747 B5=1.40184045 B6=1.39261397 B7=1.40091692 B8=1.08306126 B9=1.0868195 B10=1.08300681 B11=1.36534928 B12=1.41781642 B13=1.09159718 B14=1.09819349 B15=1.09782741 B16=1.49101033 B17=1.40167181 B18=1.39384319 B19=1.39401992 B20=1.39523385 B21=1.39305849 B22=1.08601822 B23=1.08647195 B24=1.08661307 B25=1.08457334 B26=1.9152166 B27=1.09145359 B28=1.0975189 B29=1.09816032 A1=118.59151104 A2=115.21980867 A3=118.5568575 A4=120.91773666 A5=119.04380625 A6=120.96958562 A7=121.01751815 A8=119.24228248 A9=119.91348506 A10=123.65768161 A11=118.53773236 A12=105.75841993 A13=111.69440722 A14=111.59964689 A15=120.73069783 A16=122.96616137 A17=122.11544902 A18=119.47800263 A19=119.82360225 A20=119.8233605 A21=120.02131749 A22=120.30040385 A23=119.60467969 A24=119.66195273 A25=120.15565085 A26=105.75888844 A27=111.47381622 A28=111.6718316 D1=174.60986801 D2=179.22830491 D3=0.17676412 D4=0.08692597 D5=-0.29813494 D6=-179.9389756 D7=179.90121093 D8=-179.82787041 D9=-179.61675705 D10=1.60343311 D11=179.01936694 D12=-62.22972601 D13=60.28480775 D14=179.55106253 D15=107.78239169 D16=179.58867776 D17=0.3499442 D18=0.06338939 D19=-0.21381051 D20=-179.90389288 D21=179.90239064 D22=179.96614591 D23=-179.90852754 D24=-0.90358683 D25=-177.0591233 D26=-58.31252577 D27=64.25282265 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C14H13Br1O2\HILL\25-Apr-2021 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\2'-Bromo-2-,6-dimeth oxybenzene\\0,1\C,-0.0009064043,-0.0038193195,0.0000847498\O,0.0002374 218,0.0002313076,1.4179246317\C,1.1975992041,0.0014769762,2.0692641931 \C,1.11870559,0.1251301155,3.4690899193\C,2.3126687781,0.1177705059,4. 2132581582\C,3.5563527307,-0.0060212695,3.5783703889\C,3.5988203056,-0 .1208525051,2.1911487205\C,2.4355892696,-0.1202254379,1.424952677\H,2. 4972543943,-0.2144367346,0.3477603348\H,4.5613882015,-0.215368656,1.69 54609465\H,4.4769654162,-0.0066022291,4.1487875195\O,2.1620023653,0.24 36163454,5.5644210369\C,3.3247475424,0.2850387275,6.3746748462\H,2.967 9539635,0.4051200912,7.3993031712\H,3.9050001185,-0.6443364881,6.29985 77067\H,3.9693566307,1.1344084321,6.1133794989\C,-0.2024062045,0.24702 74555,4.1494695619\C,-0.984165241,1.4091550605,4.0947329164\C,-2.22101 40984,1.5008355758,4.7308134398\C,-2.7031993622,0.4106688338,5.4535342 509\C,-1.9454450169,-0.7580557428,5.5345818495\C,-0.7130855014,-0.8308 814266,4.8891375041\H,-0.1213237136,-1.7395585962,4.9487978546\H,-2.31 30678963,-1.6118011802,6.0970704693\H,-3.6669190011,0.4800872244,5.950 6796015\H,-2.7936495682,2.4192736241,4.6611033748\Br,-0.3591567638,2.9 44869689,3.1360882397\H,-1.0501632048,0.0497679311,-0.295650786\H,0.53 57082936,0.8638323272,-0.4046040445\H,0.4416155297,-0.9244197449,-0.40 31835134\\Version=ES64L-G16RevC.01\State=1-A\HF=-3263.4487885\RMSD=5.5 59e-09\RMSF=8.179e-06\Dipole=0.5160758,-0.578745,-0.0613818\Quadrupole =2.8861698,-7.4410913,4.5549215,-0.4936418,0.8122233,-0.498208\PG=C01 [X(C14H13Br1O2)]\\@ The archive entry for this job was punched. A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 46 minutes 46.9 seconds. Elapsed time: 0 days 0 hours 3 minutes 55.7 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 25 19:25:24 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/609867/Gau-12661.chk" ------------------------------ 2'-Bromo-2-,6-dimethoxybenzene ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0009064043,-0.0038193195,0.0000847498 O,0,0.0002374218,0.0002313076,1.4179246317 C,0,1.1975992041,0.0014769762,2.0692641931 C,0,1.11870559,0.1251301155,3.4690899193 C,0,2.3126687781,0.1177705059,4.2132581582 C,0,3.5563527307,-0.0060212695,3.5783703889 C,0,3.5988203056,-0.1208525051,2.1911487205 C,0,2.4355892696,-0.1202254379,1.424952677 H,0,2.4972543943,-0.2144367346,0.3477603348 H,0,4.5613882015,-0.215368656,1.6954609465 H,0,4.4769654162,-0.0066022291,4.1487875195 O,0,2.1620023653,0.2436163454,5.5644210369 C,0,3.3247475424,0.2850387275,6.3746748462 H,0,2.9679539635,0.4051200912,7.3993031712 H,0,3.9050001185,-0.6443364881,6.2998577067 H,0,3.9693566307,1.1344084321,6.1133794989 C,0,-0.2024062045,0.2470274555,4.1494695619 C,0,-0.984165241,1.4091550605,4.0947329164 C,0,-2.2210140984,1.5008355758,4.7308134398 C,0,-2.7031993622,0.4106688338,5.4535342509 C,0,-1.9454450169,-0.7580557428,5.5345818495 C,0,-0.7130855014,-0.8308814266,4.8891375041 H,0,-0.1213237136,-1.7395585962,4.9487978546 H,0,-2.3130678963,-1.6118011802,6.0970704693 H,0,-3.6669190011,0.4800872244,5.9506796015 H,0,-2.7936495682,2.4192736241,4.6611033748 Br,0,-0.3591567638,2.944869689,3.1360882397 H,0,-1.0501632048,0.0497679311,-0.295650786 H,0,0.5357082936,0.8638323272,-0.4046040445 H,0,0.4416155297,-0.9244197449,-0.4031835134 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4178 calculate D2E/DX2 analytically ! ! R2 R(1,28) 1.0915 calculate D2E/DX2 analytically ! ! R3 R(1,29) 1.0975 calculate D2E/DX2 analytically ! ! R4 R(1,30) 1.0982 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3631 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4075 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4009 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4069 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.491 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4018 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.3653 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3926 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.083 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0831 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.4178 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0916 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.0978 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4017 calculate D2E/DX2 analytically ! ! R22 R(17,22) 1.4035 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3938 calculate D2E/DX2 analytically ! ! R24 R(18,27) 1.9152 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.394 calculate D2E/DX2 analytically ! ! R26 R(19,26) 1.0846 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.3952 calculate D2E/DX2 analytically ! ! R28 R(20,25) 1.0866 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.3931 calculate D2E/DX2 analytically ! ! R30 R(21,24) 1.0865 calculate D2E/DX2 analytically ! ! R31 R(22,23) 1.086 calculate D2E/DX2 analytically ! ! A1 A(2,1,28) 105.7589 calculate D2E/DX2 analytically ! ! A2 A(2,1,29) 111.4738 calculate D2E/DX2 analytically ! ! A3 A(2,1,30) 111.6718 calculate D2E/DX2 analytically ! ! A4 A(28,1,29) 109.3482 calculate D2E/DX2 analytically ! ! A5 A(28,1,30) 109.2108 calculate D2E/DX2 analytically ! ! A6 A(29,1,30) 109.2872 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5915 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 115.2198 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 123.8088 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.9696 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 118.5569 calculate D2E/DX2 analytically ! ! A12 A(3,4,17) 120.7094 calculate D2E/DX2 analytically ! ! A13 A(5,4,17) 120.7307 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.9177 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 115.424 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 123.6577 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.0438 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 121.0414 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 119.9135 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.496 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.2423 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.2615 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.0151 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 121.0175 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.9673 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 118.5377 calculate D2E/DX2 analytically ! ! A27 A(12,13,14) 105.7584 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 111.6944 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 111.5996 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 109.2532 calculate D2E/DX2 analytically ! ! A31 A(14,13,16) 109.2821 calculate D2E/DX2 analytically ! ! A32 A(15,13,16) 109.1651 calculate D2E/DX2 analytically ! ! A33 A(4,17,18) 122.9662 calculate D2E/DX2 analytically ! ! A34 A(4,17,22) 120.0068 calculate D2E/DX2 analytically ! ! A35 A(18,17,22) 117.0268 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 122.1154 calculate D2E/DX2 analytically ! ! A37 A(17,18,27) 120.1557 calculate D2E/DX2 analytically ! ! A38 A(19,18,27) 117.7272 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 119.478 calculate D2E/DX2 analytically ! ! A40 A(18,19,26) 119.662 calculate D2E/DX2 analytically ! ! A41 A(20,19,26) 120.8595 calculate D2E/DX2 analytically ! ! A42 A(19,20,21) 119.8236 calculate D2E/DX2 analytically ! ! A43 A(19,20,25) 119.6047 calculate D2E/DX2 analytically ! ! A44 A(21,20,25) 120.5716 calculate D2E/DX2 analytically ! ! A45 A(20,21,22) 119.8234 calculate D2E/DX2 analytically ! ! A46 A(20,21,24) 120.3004 calculate D2E/DX2 analytically ! ! A47 A(22,21,24) 119.8761 calculate D2E/DX2 analytically ! ! A48 A(17,22,21) 121.7304 calculate D2E/DX2 analytically ! ! A49 A(17,22,23) 118.2482 calculate D2E/DX2 analytically ! ! A50 A(21,22,23) 120.0213 calculate D2E/DX2 analytically ! ! D1 D(28,1,2,3) -177.0591 calculate D2E/DX2 analytically ! ! D2 D(29,1,2,3) -58.3125 calculate D2E/DX2 analytically ! ! D3 D(30,1,2,3) 64.2528 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 174.6099 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -5.8788 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.2283 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,17) -0.1461 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -0.2981 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,17) -179.6726 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.3315 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.5766 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.1528 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -179.939 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.1768 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,12) 179.9037 calculate D2E/DX2 analytically ! ! D16 D(17,4,5,6) 179.5511 calculate D2E/DX2 analytically ! ! D17 D(17,4,5,12) -0.722 calculate D2E/DX2 analytically ! ! D18 D(3,4,17,18) -72.8568 calculate D2E/DX2 analytically ! ! D19 D(3,4,17,22) 107.322 calculate D2E/DX2 analytically ! ! D20 D(5,4,17,18) 107.7824 calculate D2E/DX2 analytically ! ! D21 D(5,4,17,22) -72.0388 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 0.0869 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,11) 179.67 calculate D2E/DX2 analytically ! ! D24 D(12,5,6,7) -179.6168 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,11) -0.0337 calculate D2E/DX2 analytically ! ! D26 D(4,5,12,13) -178.1151 calculate D2E/DX2 analytically ! ! D27 D(6,5,12,13) 1.6034 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) -0.24 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,10) 179.9012 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,8) -179.8279 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,10) 0.3134 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,3) 0.1216 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) -179.7876 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,3) 179.9803 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,9) 0.0712 calculate D2E/DX2 analytically ! ! D36 D(5,12,13,14) 179.0194 calculate D2E/DX2 analytically ! ! D37 D(5,12,13,15) -62.2297 calculate D2E/DX2 analytically ! ! D38 D(5,12,13,16) 60.2848 calculate D2E/DX2 analytically ! ! D39 D(4,17,18,19) 179.5887 calculate D2E/DX2 analytically ! ! D40 D(4,17,18,27) -0.9036 calculate D2E/DX2 analytically ! ! D41 D(22,17,18,19) -0.5852 calculate D2E/DX2 analytically ! ! D42 D(22,17,18,27) 178.9226 calculate D2E/DX2 analytically ! ! D43 D(4,17,22,21) -179.7403 calculate D2E/DX2 analytically ! ! D44 D(4,17,22,23) 0.1255 calculate D2E/DX2 analytically ! ! D45 D(18,17,22,21) 0.4282 calculate D2E/DX2 analytically ! ! D46 D(18,17,22,23) -179.706 calculate D2E/DX2 analytically ! ! D47 D(17,18,19,20) 0.3499 calculate D2E/DX2 analytically ! ! D48 D(17,18,19,26) -179.9085 calculate D2E/DX2 analytically ! ! D49 D(27,18,19,20) -179.1692 calculate D2E/DX2 analytically ! ! D50 D(27,18,19,26) 0.5723 calculate D2E/DX2 analytically ! ! D51 D(18,19,20,21) 0.0634 calculate D2E/DX2 analytically ! ! D52 D(18,19,20,25) 179.9661 calculate D2E/DX2 analytically ! ! D53 D(26,19,20,21) -179.675 calculate D2E/DX2 analytically ! ! D54 D(26,19,20,25) 0.2278 calculate D2E/DX2 analytically ! ! D55 D(19,20,21,22) -0.2138 calculate D2E/DX2 analytically ! ! D56 D(19,20,21,24) 179.9024 calculate D2E/DX2 analytically ! ! D57 D(25,20,21,22) 179.8844 calculate D2E/DX2 analytically ! ! D58 D(25,20,21,24) 0.0006 calculate D2E/DX2 analytically ! ! D59 D(20,21,22,17) -0.0404 calculate D2E/DX2 analytically ! ! D60 D(20,21,22,23) -179.9039 calculate D2E/DX2 analytically ! ! D61 D(24,21,22,17) 179.8439 calculate D2E/DX2 analytically ! ! D62 D(24,21,22,23) -0.0196 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 -0.000906 -0.003819 0.000085 2 8 0 0.000237 0.000231 1.417925 3 6 0 1.197599 0.001477 2.069264 4 6 0 1.118706 0.125130 3.469090 5 6 0 2.312669 0.117771 4.213258 6 6 0 3.556353 -0.006021 3.578370 7 6 0 3.598820 -0.120853 2.191149 8 6 0 2.435589 -0.120225 1.424953 9 1 0 2.497254 -0.214437 0.347760 10 1 0 4.561388 -0.215369 1.695461 11 1 0 4.476965 -0.006602 4.148788 12 8 0 2.162002 0.243616 5.564421 13 6 0 3.324748 0.285039 6.374675 14 1 0 2.967954 0.405120 7.399303 15 1 0 3.905000 -0.644336 6.299858 16 1 0 3.969357 1.134408 6.113379 17 6 0 -0.202406 0.247027 4.149470 18 6 0 -0.984165 1.409155 4.094733 19 6 0 -2.221014 1.500836 4.730813 20 6 0 -2.703199 0.410669 5.453534 21 6 0 -1.945445 -0.758056 5.534582 22 6 0 -0.713086 -0.830881 4.889138 23 1 0 -0.121324 -1.739559 4.948798 24 1 0 -2.313068 -1.611801 6.097070 25 1 0 -3.666919 0.480087 5.950680 26 1 0 -2.793650 2.419274 4.661103 27 35 0 -0.359157 2.944870 3.136088 28 1 0 -1.050163 0.049768 -0.295651 29 1 0 0.535708 0.863832 -0.404604 30 1 0 0.441616 -0.924420 -0.403184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417846 0.000000 3 C 2.391223 1.363055 0.000000 4 C 3.647486 2.339626 1.407489 0.000000 5 C 4.808144 3.629744 2.419424 1.406907 0.000000 6 C 5.045614 4.160952 2.800210 2.443618 1.401840 7 C 4.215743 3.682708 2.407423 2.800823 2.408330 8 C 2.824944 2.438339 1.400917 2.443947 2.801142 9 H 2.531017 2.725147 2.167786 3.429052 3.884135 10 H 4.871713 4.574670 3.391434 3.887642 3.392200 11 H 6.104349 5.243925 3.883133 3.428885 2.168826 12 O 5.975051 4.682510 3.633845 2.343698 1.365349 13 C 7.195750 5.975187 4.810585 3.651659 2.392489 14 H 7.983094 6.689407 5.630844 4.352550 3.265402 15 H 7.439994 6.284577 5.064091 4.045833 2.733171 16 H 7.377732 6.252005 5.032002 4.017104 2.718203 17 C 4.161841 2.750147 2.519437 1.491010 2.519202 18 C 4.441783 3.181103 3.293050 2.542089 3.542716 19 C 5.438075 4.261573 4.584631 3.825995 4.768125 20 C 6.100352 4.874749 5.180439 4.315844 5.175230 21 C 5.914454 4.616010 4.739625 3.799381 4.543622 22 C 5.009398 3.639903 3.506454 2.507180 3.242213 23 H 5.245670 3.938110 3.614205 2.684078 3.148811 24 H 6.716020 5.463006 5.581279 4.658356 5.285604 25 H 7.005954 5.850142 6.241634 5.402452 6.237417 26 H 5.949444 4.916887 5.337924 4.689404 5.618894 27 Br 4.319448 3.428140 3.496450 3.200922 4.036265 28 H 1.091454 2.010506 3.263065 4.345451 5.625258 29 H 1.097519 2.086659 2.702181 3.986361 5.003883 30 H 1.098160 2.089552 2.746233 4.068723 5.089060 6 7 8 9 10 6 C 0.000000 7 C 1.392614 0.000000 8 C 2.430301 1.392897 0.000000 9 H 3.406166 2.149485 1.083061 0.000000 10 H 2.144591 1.086820 2.145052 2.465146 0.000000 11 H 1.083007 2.148614 3.405790 4.290718 2.463640 12 O 2.439453 3.684596 4.164424 5.247452 4.575650 13 C 2.820935 4.212096 5.045254 6.103927 4.865669 14 H 3.887773 5.272524 6.020985 7.094340 5.954650 15 H 2.817001 4.153224 5.118453 6.131397 4.670688 16 H 2.810235 4.134836 5.089980 6.101543 4.657296 17 C 3.810309 4.291815 3.810103 4.685521 5.378634 18 C 4.783896 5.193102 4.600158 5.366203 6.256896 19 C 6.080848 6.553643 5.936372 6.664486 7.626251 20 C 6.547661 7.116258 6.551219 7.314670 8.203004 21 C 5.887453 6.505648 6.040641 6.851001 7.574446 22 C 4.541653 5.135739 4.734951 5.595569 6.196652 23 H 4.290516 4.905539 4.645162 5.509310 5.902131 24 H 6.585778 7.240827 6.826656 7.625378 8.281445 25 H 7.618386 8.202815 7.621233 8.358953 9.289542 26 H 6.883088 7.308665 6.653320 7.316763 8.356611 27 Br 4.922864 5.094816 4.487026 5.090685 6.022813 28 H 6.019231 5.275067 3.890995 3.614962 5.960229 29 H 5.073955 4.134029 2.815172 2.361436 4.667017 30 H 5.137880 4.164639 2.822187 2.300792 4.677562 11 12 13 14 15 11 H 0.000000 12 O 2.725010 0.000000 13 C 2.523338 1.417816 0.000000 14 H 3.607282 2.010580 1.091597 0.000000 15 H 2.315373 2.089825 1.098193 1.785552 0.000000 16 H 2.327916 2.088395 1.097827 1.785572 1.789651 17 C 4.686240 2.755454 4.170587 4.542862 4.721174 18 C 5.641918 3.662900 5.002849 5.248573 5.743112 19 C 6.890142 4.635335 5.910661 5.936903 6.677703 20 C 7.309668 4.869332 6.099215 5.995667 6.745191 21 C 6.613053 4.227926 5.437714 5.382532 5.901380 22 C 5.306994 3.142719 4.444794 4.623709 4.832354 23 H 4.978696 3.086349 4.243528 4.488681 4.385904 24 H 7.244103 4.873658 5.954832 5.801118 6.296148 25 H 8.355031 5.846489 7.007226 6.791588 7.662912 26 H 7.681744 5.487071 6.702691 6.689591 7.546067 27 Br 5.755417 4.421517 5.579811 5.974529 6.408968 28 H 7.092627 6.685509 7.980504 8.688145 8.278657 29 H 6.084779 6.217617 7.353391 8.187014 7.653529 30 H 6.151982 6.319521 7.464222 8.308361 7.550115 16 17 18 19 20 16 H 0.000000 17 C 4.695529 0.000000 18 C 5.356099 1.401672 0.000000 19 C 6.353459 2.446380 1.393843 0.000000 20 C 6.744049 2.825125 2.407985 1.394020 0.000000 21 C 6.237091 2.442726 2.773811 2.413415 1.395234 22 C 5.223638 1.403492 2.392138 2.781334 2.412580 23 H 5.133186 2.142901 3.374659 3.867347 3.397693 24 H 6.856442 3.421007 3.860248 3.400535 2.157945 25 H 7.665984 3.911716 3.391883 2.149568 1.086613 26 H 7.035498 3.419790 2.148336 1.084573 2.161162 27 Br 5.556803 2.886151 1.915217 2.845153 4.157796 28 H 8.212654 4.529536 4.596494 5.361141 5.992988 29 H 7.372060 4.654551 4.780316 5.863259 6.709222 30 H 7.690860 4.744861 5.263998 6.271314 6.780374 21 22 23 24 25 21 C 0.000000 22 C 1.393058 0.000000 23 H 2.152652 1.086018 0.000000 24 H 1.086472 2.151484 2.477619 0.000000 25 H 2.160928 3.401565 4.301377 2.496065 0.000000 26 H 3.402622 3.865780 4.951765 4.306103 2.487177 27 Br 4.688362 4.177887 5.028553 5.774810 4.993833 28 H 5.953631 5.269838 5.618601 6.724777 6.785958 29 H 6.637814 5.696950 5.989011 7.517716 7.628825 30 H 6.401780 5.417633 5.442890 7.093242 7.695731 26 27 28 29 30 26 H 0.000000 27 Br 2.920390 0.000000 28 H 5.764002 4.542679 0.000000 29 H 6.258228 4.203332 1.785934 0.000000 30 H 6.877080 5.304628 1.784939 1.790726 0.000000 Stoichiometry C14H13BrO2 Framework group C1[X(C14H13BrO2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567948 -3.283198 1.539076 2 8 0 0.262137 -1.922697 1.282551 3 6 0 1.231250 -1.125366 0.750570 4 6 0 0.818404 0.177655 0.414831 5 6 0 1.766999 1.065687 -0.124573 6 6 0 3.094703 0.664711 -0.328477 7 6 0 3.468358 -0.633564 0.009515 8 6 0 2.555066 -1.536710 0.548392 9 1 0 2.873354 -2.539498 0.805551 10 1 0 4.496485 -0.948350 -0.148725 11 1 0 3.825287 1.344969 -0.748477 12 8 0 1.297440 2.311134 -0.428799 13 6 0 2.187872 3.246432 -1.014078 14 1 0 1.599400 4.150091 -1.183445 15 1 0 3.027253 3.480851 -0.345859 16 1 0 2.580899 2.884696 -1.973194 17 6 0 -0.590296 0.611623 0.639210 18 6 0 -1.660009 0.168035 -0.150491 19 6 0 -2.971774 0.578836 0.080407 20 6 0 -3.239764 1.464686 1.122877 21 6 0 -2.195948 1.931664 1.922287 22 6 0 -0.892116 1.506707 1.677246 23 1 0 -0.077410 1.866936 2.298475 24 1 0 -2.395803 2.623482 2.735839 25 1 0 -4.261567 1.786723 1.304371 26 1 0 -3.769582 0.209370 -0.554650 27 35 0 -1.345590 -1.030584 -1.610802 28 1 0 -0.357369 -3.730939 1.905935 29 1 0 0.886166 -3.802528 0.626069 30 1 0 1.347765 -3.386052 2.305407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4308576 0.3400228 0.2753817 Standard basis: 6-31G(d) (6D, 7F) There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 583 primitive gaussians, 296 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1580.3561577735 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 296 RedAO= T EigKep= 3.52D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Initial guess from the checkpoint file: "/scratch/webmo-13362/609867/Gau-12661.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) = -3263.44878852 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0069 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 296 NBasis= 296 NAE= 74 NBE= 74 NFC= 0 NFV= 0 NROrb= 296 NOA= 74 NOB= 74 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.19730532D+02 PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.77D-14 1.08D-09 XBig12= 2.18D+02 6.83D+00. AX will form 48 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.77D-14 1.08D-09 XBig12= 3.53D+01 1.02D+00. 90 vectors produced by pass 2 Test12= 1.77D-14 1.08D-09 XBig12= 3.88D-01 6.37D-02. 90 vectors produced by pass 3 Test12= 1.77D-14 1.08D-09 XBig12= 1.40D-03 4.31D-03. 90 vectors produced by pass 4 Test12= 1.77D-14 1.08D-09 XBig12= 2.64D-06 1.58D-04. 77 vectors produced by pass 5 Test12= 1.77D-14 1.08D-09 XBig12= 2.72D-09 4.27D-06. 14 vectors produced by pass 6 Test12= 1.77D-14 1.08D-09 XBig12= 2.12D-12 1.36D-07. 3 vectors produced by pass 7 Test12= 1.77D-14 1.08D-09 XBig12= 1.72D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 544 with 93 vectors. Isotropic polarizability for W= 0.000000 166.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89561 -61.85702 -56.37797 -56.37388 -56.37379 Alpha occ. eigenvalues -- -19.17486 -19.17343 -10.24684 -10.24596 -10.23893 Alpha occ. eigenvalues -- -10.23685 -10.23395 -10.20156 -10.19111 -10.19071 Alpha occ. eigenvalues -- -10.18998 -10.18791 -10.18716 -10.18670 -10.17944 Alpha occ. eigenvalues -- -10.17898 -8.56771 -6.52147 -6.50888 -6.50848 Alpha occ. eigenvalues -- -2.63718 -2.63362 -2.63332 -2.62327 -2.62327 Alpha occ. eigenvalues -- -1.06231 -1.06020 -0.86729 -0.84272 -0.78696 Alpha occ. eigenvalues -- -0.77590 -0.75026 -0.73347 -0.70969 -0.70097 Alpha occ. eigenvalues -- -0.68279 -0.62235 -0.59634 -0.58192 -0.57659 Alpha occ. eigenvalues -- -0.53759 -0.50797 -0.49677 -0.48378 -0.47446 Alpha occ. eigenvalues -- -0.46977 -0.46311 -0.45323 -0.44361 -0.44102 Alpha occ. eigenvalues -- -0.41978 -0.40708 -0.40408 -0.38989 -0.38118 Alpha occ. eigenvalues -- -0.37695 -0.36197 -0.35277 -0.34069 -0.33988 Alpha occ. eigenvalues -- -0.33211 -0.31733 -0.30043 -0.29486 -0.27043 Alpha occ. eigenvalues -- -0.24799 -0.22883 -0.21604 -0.21307 Alpha virt. eigenvalues -- -0.00926 0.00145 0.01129 0.02265 0.02605 Alpha virt. eigenvalues -- 0.09192 0.10654 0.10854 0.11698 0.13403 Alpha virt. eigenvalues -- 0.14034 0.15182 0.15514 0.15657 0.16020 Alpha virt. eigenvalues -- 0.16805 0.16925 0.17167 0.18358 0.18865 Alpha virt. eigenvalues -- 0.19121 0.20353 0.24012 0.25702 0.26099 Alpha virt. eigenvalues -- 0.28598 0.29704 0.30230 0.31711 0.33186 Alpha virt. eigenvalues -- 0.35286 0.37076 0.37585 0.40103 0.43526 Alpha virt. eigenvalues -- 0.44676 0.45722 0.46498 0.47101 0.48506 Alpha virt. eigenvalues -- 0.48862 0.49957 0.50446 0.51306 0.53006 Alpha virt. eigenvalues -- 0.53054 0.53484 0.55249 0.55835 0.56371 Alpha virt. eigenvalues -- 0.56943 0.57529 0.57831 0.58551 0.58844 Alpha virt. eigenvalues -- 0.60348 0.60746 0.61196 0.61693 0.62151 Alpha virt. eigenvalues -- 0.63065 0.63796 0.64330 0.64973 0.66660 Alpha virt. eigenvalues -- 0.68154 0.68705 0.70538 0.73278 0.73539 Alpha virt. eigenvalues -- 0.75131 0.76289 0.78378 0.81030 0.82277 Alpha virt. eigenvalues -- 0.83464 0.84205 0.84714 0.84740 0.85071 Alpha virt. eigenvalues -- 0.85588 0.85688 0.86580 0.86957 0.87612 Alpha virt. eigenvalues -- 0.89179 0.89917 0.92023 0.93074 0.93740 Alpha virt. eigenvalues -- 0.94411 0.95876 0.97476 0.99100 1.00387 Alpha virt. eigenvalues -- 1.01129 1.02590 1.05690 1.05985 1.07598 Alpha virt. eigenvalues -- 1.07833 1.09953 1.11646 1.12538 1.14257 Alpha virt. eigenvalues -- 1.15316 1.18889 1.20485 1.22223 1.23401 Alpha virt. eigenvalues -- 1.23995 1.27542 1.28614 1.31902 1.33160 Alpha virt. eigenvalues -- 1.36275 1.39228 1.40395 1.42387 1.43150 Alpha virt. eigenvalues -- 1.44804 1.47013 1.47207 1.47640 1.48528 Alpha virt. eigenvalues -- 1.49499 1.52101 1.52827 1.54294 1.55766 Alpha virt. eigenvalues -- 1.57840 1.63035 1.67394 1.70206 1.71886 Alpha virt. eigenvalues -- 1.74316 1.76206 1.79070 1.81318 1.83009 Alpha virt. eigenvalues -- 1.84202 1.86811 1.88745 1.91603 1.93297 Alpha virt. eigenvalues -- 1.94301 1.94388 1.95207 1.96348 1.98203 Alpha virt. eigenvalues -- 1.98726 2.01388 2.04720 2.06575 2.06984 Alpha virt. eigenvalues -- 2.08616 2.10171 2.11176 2.12798 2.13124 Alpha virt. eigenvalues -- 2.14554 2.16824 2.17508 2.20458 2.21151 Alpha virt. eigenvalues -- 2.22464 2.24381 2.25524 2.26349 2.27384 Alpha virt. eigenvalues -- 2.29338 2.30231 2.34747 2.35444 2.38505 Alpha virt. eigenvalues -- 2.39964 2.40263 2.41343 2.50334 2.53970 Alpha virt. eigenvalues -- 2.55947 2.56451 2.58655 2.62873 2.63812 Alpha virt. eigenvalues -- 2.64253 2.68124 2.68712 2.69635 2.73530 Alpha virt. eigenvalues -- 2.74563 2.75986 2.78124 2.80715 2.82597 Alpha virt. eigenvalues -- 2.85032 2.88514 3.00506 3.05581 3.08145 Alpha virt. eigenvalues -- 3.09434 3.26858 3.37848 3.46367 4.05840 Alpha virt. eigenvalues -- 4.08195 4.09255 4.11308 4.11921 4.16342 Alpha virt. eigenvalues -- 4.21684 4.24688 4.30638 4.36584 4.37439 Alpha virt. eigenvalues -- 4.41733 4.48922 4.62942 4.72138 4.87825 Alpha virt. eigenvalues -- 8.65683 73.43731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889461 0.250118 -0.043448 0.006256 -0.000039 -0.000000 2 O 0.250118 8.205398 0.297642 -0.072321 0.003265 0.000082 3 C -0.043448 0.297642 4.571717 0.511261 0.000027 -0.054549 4 C 0.006256 -0.072321 0.511261 5.236407 0.512120 -0.069293 5 C -0.000039 0.003265 0.000027 0.512120 4.580210 0.435680 6 C -0.000000 0.000082 -0.054549 -0.069293 0.435680 5.156329 7 C 0.000269 0.004112 0.011069 -0.031719 0.011102 0.501117 8 C -0.007668 -0.071039 0.439665 -0.069471 -0.054659 -0.029253 9 H 0.006563 -0.007870 -0.043895 0.003561 0.000652 0.004732 10 H -0.000007 -0.000055 0.002955 0.000954 0.002973 -0.037425 11 H -0.000000 0.000002 0.000659 0.003534 -0.044486 0.354277 12 O 0.000000 -0.000009 0.003137 -0.069637 0.302516 -0.071433 13 C -0.000000 0.000000 -0.000033 0.006113 -0.043959 -0.007895 14 H 0.000000 -0.000000 0.000006 0.000078 0.003078 0.000151 15 H 0.000000 -0.000000 -0.000021 -0.000336 -0.005217 0.005508 16 H 0.000000 0.000000 -0.000018 -0.000279 -0.005136 0.005724 17 C -0.000240 0.001433 -0.052694 0.250020 -0.053750 0.009685 18 C -0.000051 0.000092 -0.005468 -0.051445 -0.000074 -0.000078 19 C 0.000003 -0.000289 0.000118 0.007759 -0.000035 0.000002 20 C -0.000001 0.000021 0.000028 0.000011 0.000030 0.000000 21 C 0.000001 -0.000049 -0.000007 0.006811 0.000197 0.000003 22 C 0.000005 -0.000467 0.000250 -0.054998 -0.003576 0.000148 23 H -0.000001 -0.000006 0.000323 -0.006444 0.001686 -0.000099 24 H -0.000000 0.000000 -0.000001 -0.000189 -0.000006 -0.000000 25 H 0.000000 0.000000 0.000000 0.000007 0.000000 0.000000 26 H 0.000000 -0.000002 -0.000003 -0.000136 -0.000001 -0.000000 27 Br 0.000468 0.000949 -0.001515 -0.010736 0.000136 0.000124 28 H 0.386946 -0.033649 0.003137 0.000085 0.000006 -0.000000 29 H 0.362879 -0.035016 -0.004653 -0.000186 -0.000029 -0.000002 30 H 0.362263 -0.035203 -0.005696 -0.000413 -0.000011 -0.000004 7 8 9 10 11 12 1 C 0.000269 -0.007668 0.006563 -0.000007 -0.000000 0.000000 2 O 0.004112 -0.071039 -0.007870 -0.000055 0.000002 -0.000009 3 C 0.011069 0.439665 -0.043895 0.002955 0.000659 0.003137 4 C -0.031719 -0.069471 0.003561 0.000954 0.003534 -0.069637 5 C 0.011102 -0.054659 0.000652 0.002973 -0.044486 0.302516 6 C 0.501117 -0.029253 0.004732 -0.037425 0.354277 -0.071433 7 C 4.861566 0.501144 -0.039266 0.355714 -0.039154 0.004120 8 C 0.501144 5.151851 0.353979 -0.037350 0.004713 0.000086 9 H -0.039266 0.353979 0.595242 -0.005428 -0.000174 0.000002 10 H 0.355714 -0.037350 -0.005428 0.593376 -0.005441 -0.000055 11 H -0.039154 0.004713 -0.000174 -0.005441 0.595952 -0.007998 12 O 0.004120 0.000086 0.000002 -0.000055 -0.007998 8.199168 13 C 0.000288 -0.000002 -0.000000 -0.000007 0.006538 0.250572 14 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000068 -0.033895 15 H -0.000120 -0.000001 0.000000 0.000003 0.001669 -0.035364 16 H -0.000126 -0.000005 0.000000 0.000003 0.001632 -0.034912 17 C -0.000692 0.009658 -0.000130 0.000009 -0.000130 -0.002317 18 C 0.000021 0.000147 -0.000004 0.000000 -0.000000 -0.000513 19 C -0.000000 0.000004 -0.000000 0.000000 -0.000000 -0.000058 20 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000023 21 C -0.000000 0.000003 -0.000000 0.000000 -0.000000 -0.000191 22 C 0.000008 -0.000074 -0.000000 0.000000 -0.000003 0.003145 23 H -0.000016 -0.000015 0.000001 -0.000000 0.000004 0.000517 24 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000001 25 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 27 Br -0.000050 -0.000431 0.000007 -0.000001 0.000003 0.000017 28 H 0.000000 0.000138 -0.000070 -0.000000 -0.000000 -0.000000 29 H -0.000147 0.006028 0.001613 0.000002 0.000000 0.000000 30 H -0.000094 0.005009 0.001595 0.000004 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 0.000000 0.000000 -0.000240 -0.000051 2 O 0.000000 -0.000000 -0.000000 0.000000 0.001433 0.000092 3 C -0.000033 0.000006 -0.000021 -0.000018 -0.052694 -0.005468 4 C 0.006113 0.000078 -0.000336 -0.000279 0.250020 -0.051445 5 C -0.043959 0.003078 -0.005217 -0.005136 -0.053750 -0.000074 6 C -0.007895 0.000151 0.005508 0.005724 0.009685 -0.000078 7 C 0.000288 0.000000 -0.000120 -0.000126 -0.000692 0.000021 8 C -0.000002 -0.000000 -0.000001 -0.000005 0.009658 0.000147 9 H -0.000000 -0.000000 0.000000 0.000000 -0.000130 -0.000004 10 H -0.000007 -0.000000 0.000003 0.000003 0.000009 0.000000 11 H 0.006538 -0.000068 0.001669 0.001632 -0.000130 -0.000000 12 O 0.250572 -0.033895 -0.035364 -0.034912 -0.002317 -0.000513 13 C 4.891147 0.386789 0.361984 0.363206 -0.000039 0.000007 14 H 0.386789 0.536704 -0.032415 -0.031322 -0.000051 0.000003 15 H 0.361984 -0.032415 0.604093 -0.049637 0.000052 -0.000001 16 H 0.363206 -0.031322 -0.049637 0.596561 0.000021 -0.000001 17 C -0.000039 -0.000051 0.000052 0.000021 4.881688 0.504265 18 C 0.000007 0.000003 -0.000001 -0.000001 0.504265 4.847085 19 C -0.000000 0.000000 -0.000000 0.000000 -0.025020 0.492490 20 C -0.000001 -0.000000 0.000000 0.000000 -0.035964 -0.025170 21 C 0.000004 0.000001 0.000000 -0.000000 -0.019011 -0.044514 22 C -0.000051 0.000021 -0.000010 0.000005 0.518368 -0.024948 23 H -0.000018 -0.000003 0.000003 0.000002 -0.040559 0.005765 24 H 0.000000 0.000000 -0.000000 0.000000 0.003740 0.000914 25 H -0.000000 -0.000000 0.000000 0.000000 0.000792 0.004020 26 H 0.000000 0.000000 0.000000 -0.000000 0.004488 -0.039251 27 Br -0.000007 -0.000001 0.000000 0.000002 -0.061332 0.266611 28 H 0.000000 -0.000000 0.000000 -0.000000 -0.000062 0.000031 29 H 0.000000 -0.000000 0.000000 -0.000000 0.000026 0.000003 30 H 0.000000 0.000000 -0.000000 0.000000 0.000036 -0.000004 19 20 21 22 23 24 1 C 0.000003 -0.000001 0.000001 0.000005 -0.000001 -0.000000 2 O -0.000289 0.000021 -0.000049 -0.000467 -0.000006 0.000000 3 C 0.000118 0.000028 -0.000007 0.000250 0.000323 -0.000001 4 C 0.007759 0.000011 0.006811 -0.054998 -0.006444 -0.000189 5 C -0.000035 0.000030 0.000197 -0.003576 0.001686 -0.000006 6 C 0.000002 0.000000 0.000003 0.000148 -0.000099 -0.000000 7 C -0.000000 0.000000 -0.000000 0.000008 -0.000016 0.000000 8 C 0.000004 0.000000 0.000003 -0.000074 -0.000015 -0.000000 9 H -0.000000 0.000000 -0.000000 -0.000000 0.000001 0.000000 10 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 -0.000003 0.000004 0.000000 12 O -0.000058 0.000023 -0.000191 0.003145 0.000517 -0.000001 13 C -0.000000 -0.000001 0.000004 -0.000051 -0.000018 0.000000 14 H 0.000000 -0.000000 0.000001 0.000021 -0.000003 0.000000 15 H -0.000000 0.000000 0.000000 -0.000010 0.000003 -0.000000 16 H 0.000000 0.000000 -0.000000 0.000005 0.000002 0.000000 17 C -0.025020 -0.035964 -0.019011 0.518368 -0.040559 0.003740 18 C 0.492490 -0.025170 -0.044514 -0.024948 0.005765 0.000914 19 C 4.998274 0.515710 -0.025592 -0.054789 0.000471 0.004338 20 C 0.515710 4.872790 0.539460 -0.027002 0.004702 -0.042693 21 C -0.025592 0.539460 4.887238 0.514192 -0.044643 0.356501 22 C -0.054789 -0.027002 0.514192 4.937320 0.356086 -0.037743 23 H 0.000471 0.004702 -0.044643 0.356086 0.591328 -0.005450 24 H 0.004338 -0.042693 0.356501 -0.037743 -0.005450 0.595352 25 H -0.040303 0.358089 -0.040986 0.004311 -0.000191 -0.005147 26 H 0.357130 -0.041636 0.004401 0.000520 0.000017 -0.000175 27 Br -0.070637 0.005793 0.000016 0.006594 -0.000127 0.000009 28 H 0.000001 -0.000000 0.000000 0.000002 -0.000000 0.000000 29 H 0.000001 0.000000 -0.000000 -0.000002 -0.000000 0.000000 30 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000468 0.386946 0.362879 0.362263 2 O 0.000000 -0.000002 0.000949 -0.033649 -0.035016 -0.035203 3 C 0.000000 -0.000003 -0.001515 0.003137 -0.004653 -0.005696 4 C 0.000007 -0.000136 -0.010736 0.000085 -0.000186 -0.000413 5 C 0.000000 -0.000001 0.000136 0.000006 -0.000029 -0.000011 6 C 0.000000 -0.000000 0.000124 -0.000000 -0.000002 -0.000004 7 C -0.000000 0.000000 -0.000050 0.000000 -0.000147 -0.000094 8 C 0.000000 -0.000000 -0.000431 0.000138 0.006028 0.005009 9 H -0.000000 0.000000 0.000007 -0.000070 0.001613 0.001595 10 H -0.000000 -0.000000 -0.000001 -0.000000 0.000002 0.000004 11 H -0.000000 0.000000 0.000003 -0.000000 0.000000 0.000000 12 O 0.000000 -0.000000 0.000017 -0.000000 0.000000 -0.000000 13 C -0.000000 0.000000 -0.000007 0.000000 0.000000 0.000000 14 H -0.000000 0.000000 -0.000001 -0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 16 H 0.000000 -0.000000 0.000002 -0.000000 -0.000000 0.000000 17 C 0.000792 0.004488 -0.061332 -0.000062 0.000026 0.000036 18 C 0.004020 -0.039251 0.266611 0.000031 0.000003 -0.000004 19 C -0.040303 0.357130 -0.070637 0.000001 0.000001 -0.000000 20 C 0.358089 -0.041636 0.005793 -0.000000 0.000000 0.000000 21 C -0.040986 0.004401 0.000016 0.000000 -0.000000 0.000000 22 C 0.004311 0.000520 0.006594 0.000002 -0.000002 0.000000 23 H -0.000191 0.000017 -0.000127 -0.000000 -0.000000 0.000000 24 H -0.005147 -0.000175 0.000009 0.000000 0.000000 -0.000000 25 H 0.591727 -0.005547 -0.000161 -0.000000 0.000000 0.000000 26 H -0.005547 0.573546 -0.002245 0.000000 -0.000000 -0.000000 27 Br -0.000161 -0.002245 35.008655 -0.000028 0.000347 0.000034 28 H -0.000000 0.000000 -0.000028 0.535531 -0.030415 -0.033150 29 H 0.000000 -0.000000 0.000347 -0.030415 0.593504 -0.049282 30 H 0.000000 -0.000000 0.000034 -0.033150 -0.049282 0.606101 Mulliken charges: 1 1 C -0.213778 2 O -0.507139 3 C 0.370005 4 C -0.107371 5 C 0.357301 6 C -0.203530 7 C -0.139145 8 C -0.202455 9 H 0.128891 10 H 0.129775 11 H 0.128473 12 O -0.506920 13 C -0.214636 14 H 0.170923 15 H 0.149809 16 H 0.154281 17 C 0.107712 18 C 0.070070 19 C -0.159580 20 C -0.124190 21 C -0.133833 22 C -0.137312 23 H 0.136669 24 H 0.130551 25 H 0.133390 26 H 0.148894 27 Br -0.142494 28 H 0.171496 29 H 0.155329 30 H 0.148814 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.261861 2 O -0.507139 3 C 0.370005 4 C -0.107371 5 C 0.357301 6 C -0.075056 7 C -0.009370 8 C -0.073564 12 O -0.506920 13 C 0.260377 17 C 0.107712 18 C 0.070070 19 C -0.010686 20 C 0.009201 21 C -0.003282 22 C -0.000644 27 Br -0.142494 APT charges: 1 1 C 0.568927 2 O -0.841248 3 C 0.616345 4 C -0.188038 5 C 0.625633 6 C -0.260064 7 C 0.151336 8 C -0.251958 9 H 0.028965 10 H 0.008584 11 H 0.028039 12 O -0.840199 13 C 0.576524 14 H -0.011589 15 H -0.057359 16 H -0.052337 17 C 0.063253 18 C 0.304728 19 C -0.125626 20 C 0.003101 21 C -0.026628 22 C -0.036959 23 H 0.022002 24 H 0.007058 25 H 0.007391 26 H 0.038870 27 Br -0.245951 28 H -0.009987 29 H -0.045037 30 H -0.057780 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.456123 2 O -0.841248 3 C 0.616345 4 C -0.188038 5 C 0.625633 6 C -0.232025 7 C 0.159920 8 C -0.222992 12 O -0.840199 13 C 0.455240 17 C 0.063253 18 C 0.304728 19 C -0.086755 20 C 0.010492 21 C -0.019570 22 C -0.014957 27 Br -0.245951 Electronic spatial extent (au): = 4571.1916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7013 Y= 0.3915 Z= 0.9281 Tot= 1.9771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.5712 YY= -95.2914 ZZ= -109.4387 XY= -0.2088 XZ= -3.6145 YZ= -3.2448 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5292 YY= 5.8090 ZZ= -8.3383 XY= -0.2088 XZ= -3.6145 YZ= -3.2448 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.4494 YYY= -42.2078 ZZZ= -46.6421 XYY= 13.4527 XXY= 6.8612 XXZ= -20.4779 XZZ= -12.4505 YZZ= -5.9840 YYZ= -5.8821 XYZ= -16.8005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2608.2185 YYYY= -1812.2431 ZZZZ= -957.1593 XXXY= 31.7486 XXXZ= 18.2415 YYYX= 96.1923 YYYZ= -37.7858 ZZZX= 59.4963 ZZZY= 49.7026 XXYY= -740.7907 XXZZ= -644.2233 YYZZ= -438.5568 XXYZ= 4.1524 YYXZ= -4.9512 ZZXY= 13.9972 N-N= 1.580356157773D+03 E-N=-1.090303216261D+04 KE= 3.241183070595D+03 Exact polarizability: 197.836 -11.589 173.543 -14.216 9.294 128.121 Approx polarizability: 301.850 -18.014 266.967 -20.093 25.653 206.361 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.3077 -4.6782 -1.1265 -0.0056 -0.0017 0.0068 Low frequencies --- 17.7749 54.1786 62.5209 Diagonal vibrational polarizability: 12.9556399 25.2999499 64.0669139 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 -- 17.7510 54.1766 62.5203 Red. masses -- 6.0425 3.5317 4.6613 Frc consts -- 0.0011 0.0061 0.0107 IR Inten -- 0.1470 5.2794 0.0319 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.27 0.13 0.05 0.24 0.01 -0.04 -0.13 2 8 0.02 -0.01 0.13 0.02 -0.03 -0.06 0.01 -0.03 -0.09 3 6 0.01 -0.02 0.08 0.02 -0.02 -0.05 0.03 0.01 0.02 4 6 -0.01 -0.04 0.03 0.00 -0.03 -0.07 0.02 -0.01 -0.03 5 6 -0.04 -0.06 -0.05 0.01 -0.01 -0.02 0.03 0.01 0.02 6 6 -0.04 -0.06 -0.06 0.03 0.01 0.02 0.08 0.06 0.18 7 6 -0.02 -0.03 0.00 0.04 0.02 0.03 0.10 0.09 0.27 8 6 0.01 -0.02 0.07 0.03 0.00 -0.00 0.08 0.06 0.18 9 1 0.02 -0.00 0.11 0.04 0.01 0.01 0.09 0.08 0.23 10 1 -0.02 -0.03 -0.00 0.05 0.04 0.06 0.13 0.14 0.40 11 1 -0.06 -0.07 -0.11 0.03 0.03 0.05 0.09 0.08 0.24 12 8 -0.06 -0.08 -0.10 0.01 -0.00 -0.01 0.01 -0.03 -0.09 13 6 -0.10 -0.11 -0.18 0.07 0.08 0.21 -0.01 -0.06 -0.17 14 1 -0.11 -0.12 -0.22 0.08 0.09 0.26 -0.04 -0.12 -0.33 15 1 -0.08 -0.05 -0.22 -0.01 -0.01 0.33 -0.05 0.08 -0.16 16 1 -0.12 -0.16 -0.17 0.17 0.20 0.20 0.06 -0.18 -0.10 17 6 -0.01 -0.04 0.04 0.01 -0.02 -0.06 0.02 -0.01 -0.04 18 6 0.00 0.02 -0.01 -0.02 -0.01 -0.03 -0.01 -0.01 -0.00 19 6 0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 0.06 20 6 -0.01 -0.07 0.06 0.03 0.02 0.00 0.03 -0.02 0.07 21 6 -0.03 -0.14 0.11 0.05 0.00 -0.02 0.06 -0.02 0.03 22 6 -0.02 -0.12 0.11 0.04 -0.02 -0.05 0.05 -0.02 -0.02 23 1 -0.03 -0.18 0.15 0.06 -0.03 -0.07 0.08 -0.02 -0.05 24 1 -0.04 -0.20 0.16 0.08 0.01 -0.02 0.10 -0.03 0.05 25 1 -0.01 -0.07 0.06 0.04 0.03 0.02 0.04 -0.03 0.12 26 1 0.01 0.06 -0.05 -0.03 0.02 0.02 -0.03 -0.01 0.09 27 35 0.04 0.12 -0.09 -0.08 -0.02 -0.04 -0.08 0.01 -0.03 28 1 0.09 0.04 0.33 0.15 0.05 0.30 -0.02 -0.09 -0.28 29 1 0.08 -0.06 0.33 0.21 -0.12 0.37 0.14 0.03 -0.12 30 1 0.08 0.14 0.28 0.11 0.29 0.29 -0.08 -0.07 -0.04 4 5 6 A A A Frequencies -- 68.3288 99.8668 131.9412 Red. masses -- 4.6452 3.6749 6.6056 Frc consts -- 0.0128 0.0216 0.0678 IR Inten -- 0.7637 0.4494 2.4687 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.12 -0.04 0.04 0.03 0.13 -0.01 0.04 -0.05 2 8 0.08 -0.12 0.01 -0.05 -0.05 -0.16 0.12 0.13 0.28 3 6 0.04 -0.07 0.02 -0.03 -0.02 -0.08 0.08 0.07 0.10 4 6 -0.01 -0.07 0.06 0.00 0.01 0.01 0.05 0.04 0.04 5 6 -0.05 -0.03 0.05 0.03 0.04 0.11 0.07 0.05 0.07 6 6 -0.04 0.03 0.02 0.03 0.03 0.09 0.04 0.01 -0.03 7 6 0.02 0.04 -0.00 -0.01 -0.01 -0.02 0.03 -0.01 -0.08 8 6 0.06 -0.01 -0.01 -0.04 -0.04 -0.11 0.05 0.03 0.01 9 1 0.10 0.00 -0.04 -0.06 -0.07 -0.20 0.05 0.03 0.03 10 1 0.03 0.08 -0.02 -0.02 -0.02 -0.04 0.01 -0.04 -0.17 11 1 -0.07 0.06 0.02 0.05 0.05 0.18 0.04 -0.00 -0.05 12 8 -0.11 -0.05 0.07 0.08 0.09 0.23 0.13 0.11 0.20 13 6 -0.19 -0.02 -0.01 -0.03 -0.07 -0.18 0.09 -0.01 -0.06 14 1 -0.25 -0.06 -0.01 -0.04 -0.08 -0.24 0.13 0.04 0.02 15 1 -0.17 0.04 -0.06 0.14 0.06 -0.43 0.26 -0.04 -0.26 16 1 -0.22 -0.04 -0.01 -0.26 -0.30 -0.19 -0.16 -0.11 -0.12 17 6 -0.01 -0.06 0.06 -0.00 0.01 0.00 0.02 -0.02 -0.01 18 6 0.01 0.04 -0.02 0.00 -0.01 0.01 0.03 0.02 -0.07 19 6 0.03 0.20 -0.13 -0.01 -0.03 0.01 0.03 0.06 -0.11 20 6 0.05 0.23 -0.15 -0.02 -0.02 -0.00 -0.01 -0.01 -0.06 21 6 0.04 0.10 -0.06 -0.02 0.02 -0.02 -0.04 -0.12 0.05 22 6 0.01 -0.05 0.05 -0.01 0.03 -0.02 -0.03 -0.11 0.06 23 1 0.00 -0.13 0.10 -0.02 0.06 -0.03 -0.06 -0.18 0.12 24 1 0.05 0.12 -0.07 -0.02 0.03 -0.03 -0.06 -0.21 0.11 25 1 0.08 0.36 -0.24 -0.02 -0.04 0.00 -0.01 0.00 -0.09 26 1 0.04 0.29 -0.19 -0.00 -0.05 0.02 0.06 0.12 -0.17 27 35 -0.01 -0.00 0.02 0.00 -0.00 0.00 -0.11 -0.05 -0.06 28 1 0.18 -0.18 -0.04 0.07 0.04 0.19 0.00 0.09 0.05 29 1 0.17 -0.07 -0.05 0.11 -0.14 0.24 -0.26 0.19 -0.22 30 1 0.17 -0.10 -0.04 0.04 0.25 0.16 0.12 -0.22 -0.22 7 8 9 A A A Frequencies -- 139.7704 169.4661 199.4866 Red. masses -- 4.7386 4.0945 1.6748 Frc consts -- 0.0545 0.0693 0.0393 IR Inten -- 1.0421 0.3845 0.0163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 0.03 0.24 -0.05 -0.06 -0.00 0.00 -0.01 2 8 -0.08 0.04 -0.16 0.06 -0.08 -0.03 -0.03 -0.02 -0.06 3 6 -0.03 0.03 -0.08 0.00 0.01 0.01 0.00 0.01 0.03 4 6 -0.00 0.04 -0.05 -0.03 0.03 0.05 -0.00 0.00 -0.01 5 6 0.00 0.03 -0.04 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 6 6 0.01 0.03 0.01 -0.01 -0.03 -0.03 -0.03 -0.05 -0.13 7 6 -0.00 0.03 0.03 0.01 -0.01 -0.02 -0.00 -0.00 0.00 8 6 -0.02 0.02 -0.03 0.00 0.02 0.00 0.03 0.04 0.14 9 1 -0.04 0.01 -0.04 -0.00 0.02 0.00 0.05 0.08 0.25 10 1 0.01 0.04 0.07 0.00 -0.02 -0.03 -0.00 -0.01 0.00 11 1 0.03 0.03 0.04 -0.02 -0.04 -0.06 -0.06 -0.09 -0.24 12 8 0.01 0.03 -0.09 0.09 0.01 -0.09 0.02 0.02 0.07 13 6 0.05 0.03 -0.03 0.24 -0.09 -0.02 -0.01 0.01 0.00 14 1 0.06 0.02 -0.09 0.35 -0.03 -0.08 0.06 0.12 0.32 15 1 -0.01 0.04 0.04 0.21 -0.18 0.04 0.19 -0.21 -0.18 16 1 0.14 0.03 0.01 0.28 -0.14 0.01 -0.31 0.12 -0.16 17 6 -0.00 0.01 -0.00 -0.06 0.03 0.04 0.00 0.00 -0.01 18 6 0.02 0.10 -0.08 -0.05 0.02 0.02 0.00 0.00 -0.01 19 6 0.03 0.19 -0.14 -0.07 -0.00 -0.04 0.00 0.00 0.00 20 6 0.02 0.05 -0.02 -0.13 -0.01 -0.06 0.01 -0.00 0.01 21 6 -0.02 -0.19 0.17 -0.16 -0.01 -0.02 0.01 -0.00 0.00 22 6 -0.02 -0.18 0.15 -0.14 0.02 0.03 0.01 -0.00 -0.00 23 1 -0.04 -0.32 0.26 -0.18 0.04 0.08 0.01 -0.00 -0.01 24 1 -0.05 -0.36 0.30 -0.20 -0.02 -0.02 0.01 -0.01 0.01 25 1 0.03 0.10 -0.05 -0.14 -0.03 -0.09 0.01 -0.00 0.01 26 1 0.05 0.32 -0.24 -0.02 -0.02 -0.08 -0.00 0.01 0.00 27 35 0.02 -0.06 0.06 -0.02 0.03 0.04 0.00 -0.00 -0.00 28 1 -0.11 0.10 -0.00 0.28 -0.20 -0.11 -0.09 -0.09 -0.35 29 1 0.01 -0.03 0.12 0.36 0.02 -0.06 0.37 0.06 0.09 30 1 -0.15 0.18 0.11 0.22 0.04 -0.02 -0.26 0.04 0.26 10 11 12 A A A Frequencies -- 245.2234 257.8513 262.7818 Red. masses -- 1.7760 1.9188 4.6824 Frc consts -- 0.0629 0.0752 0.1905 IR Inten -- 0.1467 0.1801 0.1369 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.02 0.09 -0.01 -0.02 -0.05 0.02 0.01 2 8 -0.01 -0.02 0.03 -0.01 -0.01 0.08 -0.01 0.02 -0.00 3 6 -0.05 -0.01 -0.02 -0.06 0.01 0.02 -0.01 0.02 -0.01 4 6 -0.06 -0.02 -0.08 -0.04 0.00 -0.03 -0.06 -0.00 0.01 5 6 -0.04 -0.01 -0.03 -0.03 0.01 0.01 -0.11 0.06 0.01 6 6 -0.03 0.00 0.02 -0.04 -0.00 0.01 -0.11 0.08 -0.00 7 6 -0.03 0.02 0.06 -0.07 -0.02 -0.03 -0.06 0.10 -0.02 8 6 -0.04 0.02 0.03 -0.07 0.00 -0.01 -0.01 0.05 -0.01 9 1 -0.03 0.03 0.05 -0.06 0.01 0.02 0.03 0.06 -0.02 10 1 -0.02 0.03 0.11 -0.07 -0.04 -0.04 -0.04 0.16 -0.03 11 1 -0.02 0.00 0.03 -0.01 0.00 0.06 -0.12 0.09 0.01 12 8 -0.00 0.02 0.02 -0.00 0.03 0.04 -0.03 0.10 -0.02 13 6 0.02 -0.02 -0.01 0.01 -0.01 0.01 0.18 -0.08 -0.02 14 1 0.14 0.11 0.29 -0.06 -0.13 -0.37 0.37 0.02 -0.11 15 1 0.21 -0.28 -0.16 -0.17 0.26 0.15 0.19 -0.21 0.02 16 1 -0.25 0.07 -0.16 0.28 -0.21 0.19 0.17 -0.21 0.03 17 6 -0.03 0.02 -0.07 -0.02 0.04 -0.06 -0.06 -0.15 0.11 18 6 -0.05 0.04 -0.05 -0.03 0.05 -0.05 -0.07 -0.17 0.12 19 6 -0.04 0.05 0.01 -0.02 0.06 0.01 -0.03 -0.05 0.12 20 6 0.01 0.01 0.06 0.03 -0.00 0.08 0.07 0.16 -0.02 21 6 0.04 -0.01 0.03 0.05 -0.00 0.05 0.08 0.10 0.00 22 6 0.03 0.01 -0.05 0.04 0.04 -0.04 0.02 -0.14 0.11 23 1 0.07 -0.01 -0.08 0.07 0.02 -0.08 0.06 -0.21 0.10 24 1 0.07 -0.05 0.07 0.07 -0.05 0.09 0.14 0.23 -0.10 25 1 0.02 -0.00 0.13 0.03 -0.04 0.15 0.11 0.35 -0.13 26 1 -0.08 0.08 0.03 -0.05 0.08 0.04 -0.08 -0.01 0.15 27 35 0.03 -0.01 0.00 0.02 -0.03 -0.02 0.03 -0.03 -0.06 28 1 0.21 0.01 0.36 0.04 -0.19 -0.35 -0.08 0.03 -0.05 29 1 -0.29 -0.05 -0.13 0.42 0.16 0.01 0.00 0.02 0.03 30 1 0.36 -0.01 -0.32 -0.12 -0.01 0.20 -0.09 0.01 0.06 13 14 15 A A A Frequencies -- 288.9193 291.8559 327.2335 Red. masses -- 1.7374 4.9628 3.5014 Frc consts -- 0.0854 0.2491 0.2209 IR Inten -- 0.0640 0.7301 3.6870 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.02 0.10 0.02 -0.03 0.15 0.10 -0.07 2 8 -0.04 -0.03 -0.09 -0.09 -0.02 -0.05 -0.06 0.07 0.03 3 6 -0.00 0.02 0.04 -0.06 0.04 0.09 -0.07 0.03 -0.02 4 6 0.01 0.02 0.04 0.04 0.10 0.23 -0.01 0.02 -0.08 5 6 -0.00 0.00 -0.01 0.02 0.05 0.10 0.07 -0.01 -0.05 6 6 -0.03 -0.05 -0.13 -0.00 0.00 0.07 0.06 -0.10 0.03 7 6 -0.01 -0.01 -0.00 -0.08 -0.04 0.00 -0.03 -0.13 0.07 8 6 0.02 0.04 0.13 -0.10 -0.02 -0.03 -0.10 -0.06 0.02 9 1 0.03 0.06 0.18 -0.15 -0.08 -0.20 -0.15 -0.06 0.07 10 1 -0.02 -0.02 -0.02 -0.11 -0.11 -0.10 -0.03 -0.19 0.13 11 1 -0.05 -0.08 -0.21 -0.00 -0.06 -0.03 0.11 -0.12 0.08 12 8 0.02 0.02 0.05 -0.05 -0.04 -0.14 0.10 0.01 -0.01 13 6 -0.00 0.01 0.01 -0.02 0.02 -0.01 -0.08 0.17 -0.04 14 1 -0.11 -0.12 -0.35 0.08 0.15 0.36 -0.26 0.07 0.03 15 1 -0.18 0.30 0.14 0.13 -0.29 -0.09 -0.08 0.30 -0.08 16 1 0.26 -0.16 0.18 -0.23 0.25 -0.19 -0.08 0.27 -0.08 17 6 0.01 0.01 0.02 0.05 0.10 0.11 -0.02 -0.05 0.01 18 6 0.02 -0.00 0.01 0.13 0.04 0.02 -0.04 -0.09 0.06 19 6 0.02 -0.00 0.01 0.13 0.02 0.03 -0.03 -0.07 0.05 20 6 0.01 0.00 0.00 0.06 -0.01 0.05 0.01 0.08 -0.07 21 6 -0.00 0.01 0.01 -0.01 0.06 0.09 0.01 0.01 -0.03 22 6 0.00 0.01 0.02 0.00 0.12 0.10 -0.01 -0.12 0.07 23 1 -0.00 0.01 0.02 -0.01 0.13 0.11 -0.02 -0.18 0.11 24 1 -0.01 0.01 0.01 -0.08 0.04 0.09 0.03 0.06 -0.07 25 1 0.01 -0.00 -0.01 0.02 -0.09 0.02 0.04 0.22 -0.16 26 1 0.02 -0.00 0.01 0.14 0.02 0.02 -0.04 -0.09 0.07 27 35 -0.00 -0.01 -0.01 -0.02 -0.07 -0.08 0.00 0.01 0.00 28 1 0.13 0.07 0.37 0.19 -0.10 0.04 0.24 -0.09 -0.07 29 1 -0.31 -0.12 -0.07 0.11 0.04 -0.04 0.21 0.23 -0.12 30 1 0.27 0.07 -0.27 0.17 0.15 -0.09 0.19 0.18 -0.11 16 17 18 A A A Frequencies -- 361.4912 372.9928 423.1915 Red. masses -- 6.0157 5.2110 4.8365 Frc consts -- 0.4632 0.4271 0.5103 IR Inten -- 3.6318 0.8310 1.1144 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.09 -0.05 0.07 0.27 -0.10 -0.00 0.02 -0.01 2 8 -0.11 0.05 0.02 -0.01 0.21 -0.08 -0.03 -0.01 -0.09 3 6 -0.08 0.01 0.02 0.07 0.08 -0.03 0.07 0.06 0.20 4 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.03 0.03 0.13 5 6 -0.08 0.04 0.01 0.02 -0.10 0.03 0.05 0.08 0.20 6 6 -0.09 0.05 0.01 0.05 -0.04 0.00 0.02 0.02 0.11 7 6 -0.13 0.04 0.01 0.09 -0.03 -0.02 -0.04 -0.07 -0.19 8 6 -0.10 0.01 0.02 0.06 0.01 -0.02 0.04 0.01 0.11 9 1 -0.05 0.03 -0.00 0.02 -0.00 -0.02 -0.00 -0.05 -0.09 10 1 -0.13 0.04 0.01 0.09 -0.03 -0.04 -0.14 -0.19 -0.60 11 1 -0.06 0.01 0.02 0.01 -0.01 -0.00 -0.04 -0.04 -0.09 12 8 -0.12 0.03 0.03 -0.10 -0.18 0.09 0.00 -0.01 -0.10 13 6 0.04 -0.13 0.03 -0.06 -0.27 0.11 0.01 0.05 -0.03 14 1 0.21 -0.03 -0.04 0.03 -0.22 0.07 -0.00 0.06 0.06 15 1 0.04 -0.25 0.07 -0.06 -0.33 0.13 0.01 -0.01 -0.01 16 1 0.03 -0.25 0.08 -0.06 -0.33 0.13 -0.00 0.14 -0.07 17 6 0.10 -0.03 -0.03 -0.03 0.00 -0.00 -0.06 -0.11 -0.12 18 6 0.17 -0.06 -0.04 -0.06 0.02 0.00 -0.13 -0.04 -0.08 19 6 0.17 -0.13 -0.13 -0.06 0.03 0.04 -0.12 0.02 -0.02 20 6 0.16 -0.15 -0.16 -0.05 0.04 0.04 -0.00 0.01 0.03 21 6 0.12 -0.12 -0.12 -0.03 0.03 0.02 0.09 -0.06 -0.05 22 6 0.14 -0.06 -0.04 -0.04 0.01 -0.00 0.04 -0.11 -0.15 23 1 0.12 -0.04 -0.03 -0.03 0.00 -0.01 0.09 -0.16 -0.20 24 1 0.03 -0.12 -0.14 0.00 0.04 0.03 0.20 -0.06 -0.03 25 1 0.15 -0.16 -0.17 -0.04 0.05 0.05 0.03 0.06 0.14 26 1 0.22 -0.17 -0.17 -0.07 0.04 0.05 -0.18 0.07 0.02 27 35 -0.04 0.06 0.07 0.01 -0.01 -0.01 0.01 0.02 0.03 28 1 0.18 -0.09 -0.03 0.13 0.18 -0.07 0.02 0.03 0.07 29 1 0.14 0.19 -0.09 0.09 0.31 -0.11 -0.04 -0.04 0.01 30 1 0.14 0.18 -0.10 0.11 0.34 -0.13 0.04 0.08 -0.05 19 20 21 A A A Frequencies -- 459.7669 503.4876 551.1645 Red. masses -- 3.4948 5.2930 5.1848 Frc consts -- 0.4353 0.7905 0.9280 IR Inten -- 4.0853 0.1503 3.7101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.02 0.02 0.10 -0.03 0.00 -0.00 -0.00 2 8 -0.01 -0.04 0.01 0.08 0.07 -0.04 0.18 0.01 -0.06 3 6 -0.04 0.02 0.02 0.12 -0.05 -0.04 0.10 0.02 -0.05 4 6 0.01 0.02 -0.02 0.00 -0.04 0.07 -0.02 0.02 -0.15 5 6 0.05 -0.00 0.01 -0.13 0.03 -0.00 -0.07 0.09 0.00 6 6 0.06 0.05 -0.01 -0.17 -0.12 0.03 -0.08 -0.10 0.16 7 6 0.00 0.03 -0.04 -0.01 -0.07 0.10 -0.06 -0.18 -0.06 8 6 -0.02 0.07 0.00 0.08 -0.20 -0.00 0.06 -0.13 0.15 9 1 -0.02 0.06 -0.01 0.06 -0.20 0.01 -0.04 -0.14 0.24 10 1 -0.02 -0.04 -0.07 0.05 0.11 0.13 -0.08 -0.13 -0.25 11 1 0.05 0.04 -0.02 -0.15 -0.13 0.04 0.01 -0.18 0.19 12 8 -0.01 -0.04 0.01 -0.03 0.11 -0.02 -0.16 0.11 -0.01 13 6 -0.01 -0.05 0.02 0.03 0.09 -0.04 -0.00 -0.00 -0.00 14 1 0.00 -0.04 0.02 0.05 0.10 -0.07 0.17 0.10 -0.06 15 1 -0.01 -0.07 0.02 0.03 0.08 -0.03 0.00 -0.14 0.04 16 1 -0.01 -0.06 0.02 0.03 0.06 -0.03 -0.01 -0.12 0.04 17 6 0.02 0.14 -0.11 -0.02 -0.12 0.09 0.04 0.17 -0.08 18 6 0.04 0.20 -0.16 0.03 0.20 -0.17 0.04 -0.01 0.05 19 6 -0.02 -0.15 0.12 0.00 0.03 -0.03 0.03 -0.08 0.07 20 6 0.01 0.05 -0.04 -0.02 -0.14 0.12 0.02 0.11 -0.10 21 6 0.01 0.09 -0.07 0.03 0.16 -0.13 -0.05 -0.07 0.10 22 6 -0.03 -0.15 0.13 -0.01 -0.08 0.06 -0.00 0.09 0.01 23 1 -0.08 -0.45 0.37 -0.02 -0.16 0.11 -0.03 0.05 0.07 24 1 0.01 0.11 -0.08 0.06 0.32 -0.26 -0.12 -0.23 0.22 25 1 0.00 0.01 -0.01 -0.06 -0.36 0.30 0.02 0.19 -0.23 26 1 -0.08 -0.46 0.37 -0.02 -0.06 0.05 0.04 -0.18 0.12 27 35 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 28 1 -0.02 -0.04 0.02 0.00 0.12 -0.04 -0.09 0.18 0.00 29 1 -0.02 -0.07 0.02 0.01 0.08 -0.02 -0.07 -0.12 0.04 30 1 -0.02 -0.07 0.02 0.01 0.08 -0.02 -0.04 -0.11 0.03 22 23 24 A A A Frequencies -- 570.1042 604.7354 624.2415 Red. masses -- 4.3699 6.0573 4.0406 Frc consts -- 0.8368 1.3051 0.9277 IR Inten -- 1.6108 15.5307 1.9935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.06 -0.02 2 8 0.06 0.00 -0.00 0.20 0.01 -0.05 -0.11 0.01 -0.02 3 6 0.03 0.03 0.03 -0.03 0.15 -0.09 0.09 -0.04 0.22 4 6 0.07 0.11 0.23 -0.23 0.08 0.05 -0.04 -0.11 0.04 5 6 0.00 0.05 0.04 -0.08 -0.11 0.11 -0.15 -0.15 -0.15 6 6 -0.06 -0.09 -0.17 -0.11 -0.10 0.05 -0.12 0.03 0.07 7 6 0.04 0.03 0.23 0.06 -0.02 -0.00 0.02 0.08 -0.04 8 6 -0.05 -0.10 -0.17 -0.06 0.15 -0.03 0.11 -0.06 -0.04 9 1 -0.12 -0.15 -0.27 -0.24 0.12 0.09 0.18 -0.12 -0.36 10 1 0.11 0.12 0.46 0.05 -0.02 -0.01 0.06 0.22 -0.10 11 1 -0.06 -0.17 -0.30 -0.28 0.02 -0.03 -0.17 0.24 0.34 12 8 -0.05 0.04 0.01 0.15 -0.12 -0.01 0.12 -0.03 0.03 13 6 -0.00 -0.01 0.01 -0.02 0.01 0.00 0.03 0.06 -0.02 14 1 0.05 0.02 -0.05 -0.23 -0.11 0.10 -0.12 -0.03 0.04 15 1 -0.02 -0.04 0.03 -0.02 0.16 -0.05 0.04 0.18 -0.08 16 1 0.02 -0.06 0.04 -0.01 0.17 -0.06 0.01 0.14 -0.06 17 6 -0.00 0.06 -0.14 -0.17 0.08 0.06 -0.00 0.06 -0.03 18 6 -0.05 -0.04 -0.04 -0.06 -0.04 -0.06 0.01 0.04 -0.03 19 6 -0.06 -0.05 0.05 -0.04 -0.10 -0.13 0.00 -0.07 0.04 20 6 0.02 0.10 -0.06 0.21 -0.10 -0.08 0.03 0.07 -0.07 21 6 0.03 -0.11 0.04 0.10 0.01 0.03 -0.02 -0.05 0.07 22 6 0.01 -0.02 -0.11 0.10 0.08 0.12 0.01 0.07 -0.02 23 1 0.03 -0.12 -0.08 0.18 -0.01 0.06 0.00 0.01 0.03 24 1 0.08 -0.24 0.16 -0.13 -0.00 -0.02 -0.07 -0.20 0.17 25 1 0.05 0.20 -0.06 0.22 -0.07 -0.03 0.03 0.08 -0.10 26 1 -0.11 -0.11 0.14 -0.12 -0.04 -0.06 -0.02 -0.20 0.15 27 35 0.00 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 -0.00 28 1 -0.04 0.05 -0.03 -0.14 0.24 -0.01 0.07 -0.08 -0.00 29 1 0.00 -0.04 0.03 -0.09 -0.14 0.06 0.05 0.12 -0.04 30 1 -0.03 -0.04 0.04 -0.09 -0.14 0.07 0.04 0.17 -0.06 25 26 27 A A A Frequencies -- 632.9159 667.7407 715.6434 Red. masses -- 4.1407 6.4042 6.3205 Frc consts -- 0.9773 1.6824 1.9072 IR Inten -- 2.2437 7.9111 7.8809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.01 -0.00 0.00 -0.00 -0.01 -0.04 0.01 2 8 -0.08 0.04 0.08 0.09 0.01 -0.03 -0.20 -0.02 0.07 3 6 -0.04 -0.19 -0.24 -0.01 0.06 -0.02 -0.00 -0.04 0.01 4 6 -0.01 -0.10 0.02 -0.05 0.02 0.01 -0.06 0.01 -0.02 5 6 0.00 0.03 0.30 -0.04 -0.05 -0.01 0.02 0.05 0.02 6 6 -0.10 0.01 -0.02 -0.07 -0.02 0.03 0.13 -0.06 -0.02 7 6 0.00 0.07 -0.03 -0.05 0.01 -0.00 0.30 -0.08 -0.03 8 6 0.10 -0.03 0.03 -0.06 0.06 -0.00 0.14 -0.03 -0.04 9 1 0.32 0.13 0.37 -0.12 0.06 0.04 0.11 -0.04 -0.03 10 1 0.03 0.18 -0.07 -0.05 0.01 0.03 0.30 -0.09 -0.06 11 1 -0.28 -0.03 -0.39 -0.09 0.05 0.09 0.09 -0.05 -0.09 12 8 0.07 -0.05 -0.06 0.08 -0.06 0.01 -0.16 0.13 -0.01 13 6 0.02 0.04 -0.03 -0.01 -0.01 0.00 0.01 0.04 -0.02 14 1 -0.09 -0.02 0.04 -0.11 -0.06 0.06 0.22 0.15 -0.12 15 1 0.01 0.10 -0.03 -0.00 0.07 -0.02 0.01 -0.11 0.03 16 1 0.04 0.15 -0.07 -0.01 0.06 -0.02 0.02 -0.11 0.04 17 6 0.03 0.03 -0.03 -0.03 -0.11 -0.15 -0.19 0.02 -0.03 18 6 0.02 0.03 -0.01 0.17 -0.17 -0.16 -0.05 -0.13 -0.16 19 6 0.02 -0.03 0.05 0.33 0.06 0.13 0.03 -0.07 -0.08 20 6 -0.01 0.07 -0.04 0.03 0.05 0.09 0.21 -0.07 -0.02 21 6 -0.02 -0.04 0.04 -0.11 0.14 0.13 -0.03 0.15 0.17 22 6 -0.01 0.04 -0.04 -0.26 -0.13 -0.20 -0.09 0.05 0.06 23 1 -0.03 -0.01 0.03 -0.16 -0.22 -0.28 0.06 -0.05 -0.07 24 1 -0.03 -0.15 0.14 0.13 0.16 0.18 -0.19 0.17 0.11 25 1 -0.02 0.05 -0.06 -0.09 -0.17 -0.21 0.17 -0.13 -0.15 26 1 0.01 -0.13 0.11 0.28 0.13 0.17 -0.14 0.09 0.03 27 35 0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.00 0.01 0.01 28 1 0.08 -0.09 -0.01 -0.06 0.12 -0.01 0.11 -0.27 0.03 29 1 0.05 0.18 -0.06 -0.04 -0.06 0.02 0.07 0.10 -0.04 30 1 0.05 0.10 -0.05 -0.04 -0.06 0.03 0.06 0.08 -0.05 28 29 30 A A A Frequencies -- 736.7757 757.3336 772.9300 Red. masses -- 1.7164 2.6502 1.3895 Frc consts -- 0.5490 0.8956 0.4891 IR Inten -- 14.4354 11.5233 29.9347 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 8 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 3 6 -0.02 -0.02 -0.07 0.02 -0.02 0.02 0.02 0.00 0.05 4 6 0.04 0.05 0.15 0.01 0.01 0.02 -0.00 -0.00 -0.02 5 6 -0.01 -0.02 -0.07 -0.02 -0.00 0.02 0.00 0.01 0.05 6 6 0.02 0.00 0.00 -0.05 -0.01 -0.01 -0.04 -0.01 -0.03 7 6 -0.02 -0.05 -0.11 -0.01 0.00 -0.03 -0.01 0.00 -0.02 8 6 -0.01 0.01 0.01 0.03 -0.04 -0.02 0.01 -0.03 -0.03 9 1 0.12 0.20 0.57 0.12 0.04 0.20 0.08 0.05 0.18 10 1 0.10 0.09 0.38 0.06 0.13 0.15 0.05 0.11 0.16 11 1 0.17 0.18 0.55 -0.00 0.09 0.23 0.01 0.07 0.19 12 8 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 13 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.03 0.02 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.02 15 1 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.00 16 1 -0.02 -0.01 -0.00 -0.00 0.02 -0.01 -0.00 0.02 -0.01 17 6 -0.01 -0.04 0.03 0.03 0.17 -0.14 0.01 0.08 -0.06 18 6 -0.01 0.02 -0.04 -0.03 -0.17 0.14 0.00 0.01 -0.00 19 6 -0.02 -0.02 0.01 0.01 0.08 -0.07 -0.01 -0.03 0.02 20 6 0.01 0.03 -0.02 -0.01 -0.06 0.04 -0.01 -0.07 0.05 21 6 0.01 -0.03 0.01 0.02 0.11 -0.10 -0.01 -0.03 0.02 22 6 0.00 0.01 -0.04 -0.00 -0.04 0.04 -0.00 -0.04 0.04 23 1 0.02 0.01 -0.06 -0.08 -0.49 0.41 0.03 0.18 -0.13 24 1 0.02 -0.07 0.05 -0.04 -0.22 0.17 0.07 0.43 -0.35 25 1 0.02 0.01 0.03 -0.05 -0.31 0.27 0.07 0.43 -0.35 26 1 -0.05 -0.08 0.07 0.01 0.11 -0.10 0.06 0.32 -0.26 27 35 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 0.01 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 29 1 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 30 1 0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 31 32 33 A A A Frequencies -- 784.6196 789.9284 840.8601 Red. masses -- 6.0273 3.2849 1.4590 Frc consts -- 2.1862 1.2077 0.6078 IR Inten -- 1.6899 41.0331 0.0353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 8 -0.09 -0.01 0.03 -0.00 0.01 0.04 -0.00 -0.00 -0.02 3 6 -0.07 0.11 -0.01 -0.05 -0.08 -0.20 0.02 0.02 0.06 4 6 -0.12 0.03 0.01 0.05 0.07 0.20 0.00 -0.00 -0.00 5 6 -0.11 -0.05 0.05 -0.06 -0.07 -0.20 -0.02 -0.02 -0.06 6 6 -0.09 -0.18 0.08 0.02 0.04 0.14 0.03 0.04 0.11 7 6 0.35 -0.11 -0.05 0.01 0.00 -0.00 0.00 0.00 -0.00 8 6 0.01 0.20 -0.07 0.05 0.03 0.12 -0.03 -0.04 -0.12 9 1 -0.27 0.14 0.02 -0.06 -0.13 -0.36 0.16 0.22 0.64 10 1 0.35 -0.10 -0.06 -0.08 -0.09 -0.40 0.00 0.00 0.01 11 1 -0.30 0.05 0.09 -0.13 -0.13 -0.40 -0.16 -0.21 -0.63 12 8 -0.07 0.06 -0.00 0.01 0.01 0.04 0.00 0.01 0.02 13 6 0.02 0.05 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 14 1 0.08 0.08 -0.05 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 15 1 0.02 0.01 -0.01 0.00 0.02 -0.00 -0.01 0.01 0.01 16 1 0.02 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.00 0.01 17 6 0.09 0.00 0.01 0.01 0.09 -0.07 0.00 0.00 -0.00 18 6 0.09 0.07 0.12 -0.02 -0.03 0.01 0.00 -0.00 0.00 19 6 0.09 0.07 0.10 -0.02 -0.01 -0.00 0.00 0.00 -0.00 20 6 -0.17 0.05 0.03 -0.00 -0.05 0.05 -0.00 0.00 -0.00 21 6 0.04 -0.13 -0.16 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 22 6 0.05 -0.07 -0.07 -0.01 -0.04 -0.00 0.00 -0.00 0.00 23 1 -0.04 0.00 0.01 0.00 -0.06 -0.00 0.00 0.00 -0.00 24 1 0.24 -0.12 -0.12 0.07 0.20 -0.17 0.00 0.00 -0.00 25 1 -0.14 0.09 0.07 0.06 0.26 -0.16 -0.00 -0.01 0.00 26 1 0.25 -0.05 -0.03 0.00 0.25 -0.19 0.00 -0.01 0.00 27 35 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 1 0.03 -0.12 0.02 0.00 -0.03 -0.03 0.01 0.01 0.03 29 1 0.01 -0.02 0.00 0.02 0.03 -0.01 -0.01 -0.01 -0.00 30 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 888.0227 935.7610 949.7420 Red. masses -- 1.4181 4.8090 1.2434 Frc consts -- 0.6589 2.4811 0.6608 IR Inten -- 0.0889 0.5054 0.1179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.02 -0.20 0.05 -0.00 0.00 -0.00 2 8 0.01 -0.00 -0.01 -0.14 0.06 0.03 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.01 0.07 0.15 -0.07 0.00 0.00 0.01 4 6 -0.01 -0.03 -0.01 0.06 0.23 -0.09 -0.01 -0.01 -0.02 5 6 0.00 -0.00 0.01 0.01 0.17 -0.06 0.00 0.00 0.01 6 6 0.02 0.00 -0.01 -0.15 -0.03 0.05 0.01 0.02 0.05 7 6 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.03 -0.04 -0.11 8 6 -0.02 0.02 -0.00 0.11 -0.11 0.01 0.01 0.02 0.05 9 1 -0.02 0.02 0.01 0.04 -0.13 0.02 -0.09 -0.11 -0.35 10 1 -0.01 -0.05 0.01 0.09 0.37 -0.14 0.20 0.25 0.77 11 1 0.03 -0.00 -0.01 -0.10 -0.08 0.06 -0.09 -0.12 -0.34 12 8 -0.01 0.01 0.00 0.15 -0.03 -0.03 -0.00 0.00 0.00 13 6 0.01 0.01 -0.01 -0.11 -0.15 0.09 0.00 0.00 -0.00 14 1 0.02 0.02 -0.01 -0.21 -0.21 0.13 -0.00 -0.00 -0.01 15 1 0.01 -0.00 -0.00 -0.10 -0.07 0.05 -0.00 -0.00 0.01 16 1 0.01 -0.00 -0.00 -0.10 -0.06 0.05 0.01 0.01 -0.00 17 6 -0.01 -0.05 0.04 -0.01 -0.05 0.05 -0.00 -0.00 -0.00 18 6 0.01 0.04 -0.03 0.00 0.02 -0.03 0.00 0.00 0.00 19 6 -0.01 -0.08 0.07 -0.01 -0.05 0.03 0.00 -0.00 0.00 20 6 -0.01 -0.04 0.03 0.01 0.02 -0.01 -0.00 0.00 -0.00 21 6 0.01 0.05 -0.03 0.01 0.03 -0.03 -0.00 0.00 -0.00 22 6 0.01 0.08 -0.06 -0.00 -0.01 -0.00 0.00 -0.00 0.00 23 1 -0.08 -0.42 0.34 0.01 0.08 -0.07 0.00 0.01 -0.01 24 1 -0.06 -0.33 0.27 -0.02 -0.24 0.18 -0.01 -0.01 0.01 25 1 0.05 0.29 -0.24 0.00 -0.04 0.07 -0.00 -0.01 -0.00 26 1 0.08 0.44 -0.36 0.02 0.23 -0.18 0.01 0.01 -0.01 27 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 1 -0.01 0.03 -0.00 0.08 -0.31 0.06 -0.00 -0.00 -0.01 29 1 -0.00 0.00 0.00 0.05 -0.11 0.01 0.00 -0.01 0.00 30 1 -0.00 0.01 0.00 0.05 -0.12 0.01 -0.00 0.01 0.00 37 38 39 A A A Frequencies -- 958.4560 991.3902 1018.8000 Red. masses -- 1.4103 1.2916 7.5011 Frc consts -- 0.7633 0.7479 4.5873 IR Inten -- 0.8989 0.0285 19.2306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.01 -0.00 0.00 -0.00 0.01 -0.02 0.00 2 8 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 3 6 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 4 6 -0.00 -0.02 0.01 0.00 0.00 0.00 0.26 -0.08 -0.04 5 6 -0.00 -0.02 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 6 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.17 -0.14 0.09 7 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 -0.01 -0.01 8 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.08 0.21 -0.05 9 1 0.01 0.01 0.00 0.00 0.00 -0.00 -0.17 0.20 -0.02 10 1 -0.01 -0.03 -0.01 -0.00 0.00 -0.00 0.03 -0.00 -0.00 11 1 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.24 -0.08 0.09 12 8 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 13 6 0.01 0.02 -0.01 0.00 0.00 -0.00 0.02 0.01 -0.01 14 1 0.02 0.02 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 15 1 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.02 -0.00 16 1 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.02 -0.01 17 6 0.01 0.03 -0.03 -0.00 0.00 -0.00 0.28 -0.09 -0.05 18 6 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.02 0.15 0.19 19 6 -0.01 -0.07 0.06 0.01 0.05 -0.04 -0.22 -0.10 -0.18 20 6 0.01 0.05 -0.04 -0.01 -0.08 0.06 0.17 -0.05 -0.03 21 6 0.01 0.05 -0.04 0.01 0.07 -0.06 -0.05 0.19 0.23 22 6 -0.01 -0.09 0.07 -0.01 -0.05 0.04 -0.14 -0.07 -0.12 23 1 0.09 0.47 -0.39 0.05 0.29 -0.24 -0.09 -0.11 -0.14 24 1 -0.05 -0.28 0.23 -0.08 -0.44 0.36 -0.02 0.20 0.23 25 1 -0.05 -0.30 0.24 0.08 0.45 -0.37 0.15 -0.06 -0.05 26 1 0.08 0.42 -0.34 -0.05 -0.31 0.25 -0.18 -0.15 -0.21 27 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 1 -0.01 0.03 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 29 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 30 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 40 41 42 A A A Frequencies -- 1048.9626 1085.1642 1085.6071 Red. masses -- 6.4792 3.7212 2.9768 Frc consts -- 4.2004 2.5818 2.0670 IR Inten -- 29.2932 8.0634 16.7045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.05 -0.17 0.03 0.03 -0.13 0.03 2 8 0.01 -0.01 -0.00 -0.04 0.16 -0.03 -0.04 0.12 -0.02 3 6 -0.01 0.01 0.01 0.04 0.10 -0.05 0.05 0.04 -0.03 4 6 -0.14 0.04 0.00 -0.09 0.03 0.02 0.09 -0.03 -0.02 5 6 -0.01 -0.00 0.01 -0.01 -0.11 0.04 0.03 -0.07 0.02 6 6 0.08 0.07 -0.05 0.07 0.07 -0.04 -0.04 -0.05 0.03 7 6 0.00 0.00 -0.00 -0.04 0.01 0.01 -0.06 0.02 0.01 8 6 0.04 -0.11 0.03 0.02 -0.10 0.03 -0.01 0.06 -0.02 9 1 0.05 -0.12 0.03 -0.07 -0.12 0.06 0.02 0.07 -0.03 10 1 0.01 0.01 -0.00 -0.04 0.01 0.00 -0.06 0.02 0.01 11 1 0.09 0.08 -0.05 0.00 0.14 -0.05 -0.02 -0.07 0.03 12 8 0.01 0.00 -0.00 -0.11 -0.10 0.07 -0.09 -0.08 0.06 13 6 -0.00 -0.00 0.00 0.12 0.11 -0.07 0.09 0.10 -0.06 14 1 0.00 -0.00 0.00 0.06 0.07 -0.04 0.05 0.07 -0.04 15 1 -0.00 -0.01 0.00 0.09 0.10 -0.05 0.07 0.07 -0.04 16 1 -0.00 -0.01 0.00 0.08 0.09 -0.07 0.07 0.07 -0.05 17 6 -0.07 0.06 0.06 -0.04 0.01 -0.00 0.04 -0.01 0.00 18 6 -0.06 0.24 0.29 0.02 0.07 0.09 -0.02 -0.07 -0.10 19 6 0.05 0.06 0.08 0.00 -0.06 -0.07 -0.01 0.06 0.08 20 6 0.34 -0.08 -0.03 -0.08 0.00 -0.01 0.09 -0.00 0.01 21 6 0.02 -0.11 -0.14 0.03 0.07 0.09 -0.04 -0.07 -0.10 22 6 -0.28 -0.09 -0.17 0.03 -0.04 -0.04 -0.03 0.05 0.05 23 1 -0.44 0.02 -0.08 0.27 -0.25 -0.24 -0.30 0.26 0.27 24 1 0.02 -0.13 -0.16 0.29 0.08 0.15 -0.32 -0.08 -0.17 25 1 0.42 0.01 0.10 -0.13 -0.07 -0.12 0.15 0.08 0.13 26 1 -0.01 0.13 0.16 0.31 -0.30 -0.31 -0.34 0.34 0.34 27 35 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 1 -0.00 0.01 -0.00 0.01 -0.10 0.02 0.01 -0.09 0.02 29 1 -0.00 0.02 -0.00 0.02 -0.14 0.02 0.02 -0.10 0.01 30 1 -0.00 0.01 -0.00 0.03 -0.14 0.04 0.02 -0.09 0.02 43 44 45 A A A Frequencies -- 1134.1296 1148.6111 1161.7523 Red. masses -- 1.7506 1.7173 3.1397 Frc consts -- 1.3266 1.3349 2.4967 IR Inten -- 2.0654 18.0325 255.2015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 -0.02 0.03 -0.00 0.04 -0.14 0.02 2 8 -0.00 0.01 -0.00 0.00 -0.04 0.01 -0.01 0.18 -0.05 3 6 0.03 -0.02 -0.00 -0.01 0.01 0.00 0.06 -0.07 0.01 4 6 -0.03 0.01 0.01 -0.03 0.03 -0.03 -0.04 -0.12 0.04 5 6 0.03 -0.00 -0.01 0.02 -0.00 -0.00 -0.08 -0.03 0.03 6 6 0.01 -0.13 0.04 -0.00 -0.03 0.01 0.05 0.03 -0.02 7 6 -0.11 0.03 0.02 -0.02 0.01 -0.00 -0.01 -0.04 0.02 8 6 0.07 0.11 -0.05 0.02 -0.00 -0.01 -0.02 0.05 -0.01 9 1 0.55 0.23 -0.21 0.12 0.02 -0.04 0.15 0.10 -0.07 10 1 -0.12 0.02 0.02 0.01 0.13 -0.04 -0.17 -0.68 0.27 11 1 0.36 -0.50 0.08 0.08 -0.12 0.01 -0.06 0.15 -0.04 12 8 0.00 0.00 -0.00 -0.02 -0.03 0.02 0.09 0.15 -0.08 13 6 -0.02 0.02 -0.00 0.02 0.03 -0.01 -0.10 -0.09 0.06 14 1 0.07 0.07 -0.05 0.02 0.02 -0.01 0.01 -0.01 0.00 15 1 -0.01 -0.08 0.02 0.01 -0.00 -0.00 -0.06 -0.06 0.02 16 1 -0.00 -0.07 0.04 0.01 -0.00 -0.00 -0.05 -0.05 0.05 17 6 -0.07 0.01 0.00 0.01 0.04 0.06 0.01 0.04 -0.01 18 6 -0.02 0.04 0.04 0.08 -0.06 -0.06 0.03 -0.02 -0.02 19 6 0.04 0.01 0.02 -0.04 -0.06 -0.09 -0.01 -0.02 -0.03 20 6 -0.01 -0.01 -0.02 -0.01 0.05 0.06 0.00 0.02 0.02 21 6 0.01 -0.00 -0.00 0.06 -0.02 -0.01 0.02 -0.01 -0.00 22 6 0.01 -0.01 -0.01 -0.10 0.01 -0.01 -0.04 0.00 0.01 23 1 0.13 -0.11 -0.11 -0.32 0.18 0.17 -0.15 0.13 0.07 24 1 0.01 -0.00 -0.00 0.51 -0.01 0.10 0.17 -0.00 0.03 25 1 -0.05 -0.09 -0.12 0.15 0.35 0.47 0.07 0.16 0.21 26 1 0.12 -0.06 -0.05 0.07 -0.17 -0.19 0.04 -0.07 -0.08 27 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 1 0.02 -0.11 0.02 0.01 -0.02 0.00 -0.02 -0.01 0.01 29 1 0.04 0.05 -0.01 0.00 0.04 -0.00 0.02 -0.09 0.00 30 1 0.03 0.07 -0.04 -0.00 0.04 -0.02 0.03 -0.07 0.03 46 47 48 A A A Frequencies -- 1183.7167 1184.7957 1194.1210 Red. masses -- 1.2700 1.2691 1.0912 Frc consts -- 1.0484 1.0497 0.9168 IR Inten -- 1.0738 0.6798 0.3032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.12 0.01 0.00 0.02 0.00 -0.00 -0.00 2 8 0.02 0.01 0.06 -0.00 -0.00 -0.01 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 -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 0.02 -0.00 -0.00 0.00 0.01 0.00 -0.00 10 1 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 11 1 -0.01 0.01 0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 12 8 0.00 0.00 0.01 0.02 0.02 0.06 0.00 0.00 -0.00 13 6 -0.00 -0.01 -0.02 -0.03 -0.04 -0.12 -0.00 -0.00 -0.00 14 1 0.01 0.01 0.04 0.07 0.09 0.24 0.00 0.00 0.00 15 1 -0.06 -0.05 0.06 -0.39 -0.34 0.42 -0.00 -0.01 0.00 16 1 0.07 0.07 -0.02 0.48 0.45 -0.10 0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 19 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.04 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 -0.00 0.01 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 23 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.21 0.17 0.17 24 1 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.61 0.01 0.14 25 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.19 -0.35 -0.47 26 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.23 0.18 0.18 27 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 0.08 0.03 0.25 -0.01 -0.01 -0.04 -0.00 0.00 0.00 29 1 0.23 -0.55 0.26 -0.03 0.08 -0.04 0.00 -0.01 0.00 30 1 -0.13 0.66 0.05 0.02 -0.10 -0.01 -0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1209.4883 1223.0352 1225.1056 Red. masses -- 1.3979 1.3518 1.3450 Frc consts -- 1.2049 1.1914 1.1893 IR Inten -- 12.4451 0.3994 11.7756 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 -0.03 0.10 0.01 -0.03 0.02 0.03 -0.01 2 8 -0.03 0.03 0.00 -0.05 0.01 0.01 -0.01 -0.04 0.01 3 6 -0.05 -0.01 0.02 -0.04 -0.02 0.02 -0.04 0.04 -0.00 4 6 -0.01 -0.04 0.02 0.01 -0.00 -0.00 0.01 0.06 -0.02 5 6 0.04 -0.04 0.00 -0.02 0.04 -0.01 0.05 0.01 -0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 0.00 -0.06 0.03 0.01 7 6 0.01 0.03 -0.01 0.02 -0.01 -0.00 -0.01 -0.06 0.02 8 6 -0.00 -0.02 0.01 0.02 0.00 -0.01 0.06 -0.01 -0.01 9 1 -0.09 -0.04 0.03 0.21 0.04 -0.07 0.50 0.09 -0.15 10 1 0.10 0.41 -0.16 0.01 -0.01 0.00 -0.11 -0.47 0.18 11 1 0.05 -0.08 0.01 0.13 -0.13 0.01 -0.40 0.37 -0.02 12 8 0.05 0.01 -0.02 -0.04 0.02 0.01 -0.00 -0.04 0.02 13 6 -0.09 0.05 0.01 0.07 -0.06 0.00 -0.01 0.04 -0.01 14 1 0.33 0.29 -0.20 -0.34 -0.30 0.20 0.16 0.13 -0.09 15 1 -0.02 -0.28 0.04 0.01 0.28 -0.04 0.00 -0.12 0.02 16 1 0.00 -0.24 0.15 -0.01 0.24 -0.15 0.02 -0.10 0.05 17 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 23 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.02 24 1 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.02 -0.00 -0.00 25 1 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 26 1 0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.02 0.01 0.01 27 35 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 28 1 -0.13 0.43 -0.06 -0.16 0.51 -0.08 -0.06 0.17 -0.03 29 1 -0.11 -0.26 0.04 -0.14 -0.28 0.05 -0.06 -0.07 0.02 30 1 -0.10 -0.19 0.14 -0.12 -0.22 0.16 -0.04 -0.07 0.04 52 53 54 A A A Frequencies -- 1275.5754 1292.7989 1306.9269 Red. masses -- 2.0448 2.3692 2.1368 Frc consts -- 1.9602 2.3330 2.1503 IR Inten -- 12.8960 255.6421 24.8287 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.02 -0.05 0.02 0.02 0.02 -0.01 2 8 -0.01 -0.00 0.01 0.07 0.06 -0.04 -0.03 -0.01 0.01 3 6 0.05 -0.03 -0.01 -0.11 -0.07 0.05 0.09 -0.04 -0.01 4 6 0.13 -0.05 -0.00 0.08 0.06 -0.04 0.09 -0.05 -0.03 5 6 0.05 0.04 -0.03 0.11 -0.11 0.01 -0.00 0.05 -0.01 6 6 -0.06 0.00 0.01 0.01 -0.08 0.03 -0.04 0.01 0.01 7 6 0.00 -0.01 0.00 0.01 0.03 -0.01 0.00 0.00 -0.00 8 6 -0.02 0.04 -0.01 -0.08 -0.03 0.03 -0.01 0.05 -0.01 9 1 -0.26 -0.01 0.07 0.33 0.06 -0.10 -0.35 -0.02 0.09 10 1 -0.01 -0.07 0.02 0.11 0.44 -0.18 -0.05 -0.18 0.07 11 1 -0.15 0.09 0.01 -0.44 0.36 -0.01 -0.01 -0.03 0.01 12 8 -0.00 -0.02 0.01 -0.04 0.09 -0.02 0.01 -0.03 0.01 13 6 0.01 0.01 -0.01 0.00 -0.06 0.02 0.00 0.02 -0.01 14 1 0.01 0.01 -0.01 -0.02 -0.07 0.03 0.01 0.02 -0.01 15 1 0.00 -0.02 0.01 0.00 0.18 -0.05 -0.00 -0.05 0.02 16 1 0.00 -0.02 0.00 -0.00 0.17 -0.08 0.00 -0.05 0.02 17 6 -0.15 -0.01 -0.05 -0.05 0.04 0.08 -0.08 0.15 0.16 18 6 -0.14 0.03 0.01 -0.04 -0.00 -0.02 -0.01 -0.01 -0.02 19 6 0.09 0.01 0.03 0.04 -0.01 -0.01 0.05 -0.04 -0.03 20 6 0.02 0.00 0.01 0.00 0.01 0.02 -0.01 0.02 0.02 21 6 0.04 -0.02 -0.02 -0.02 -0.02 -0.02 -0.05 -0.03 -0.05 22 6 -0.01 0.04 0.04 -0.00 -0.01 -0.02 -0.02 -0.03 -0.04 23 1 -0.23 0.22 0.22 0.12 -0.14 -0.11 0.41 -0.40 -0.40 24 1 0.16 -0.02 0.01 0.12 -0.02 0.01 0.30 -0.03 0.03 25 1 0.00 -0.04 -0.05 -0.01 -0.01 -0.02 0.00 0.04 0.04 26 1 0.59 -0.38 -0.35 0.02 0.00 0.01 -0.23 0.19 0.19 27 35 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 0.01 0.01 -0.00 -0.01 -0.07 0.02 0.01 0.04 -0.01 29 1 -0.02 -0.03 0.01 0.07 0.14 -0.05 -0.03 -0.07 0.02 30 1 -0.01 -0.03 0.02 0.07 0.13 -0.07 -0.03 -0.06 0.04 55 56 57 A A A Frequencies -- 1330.9668 1336.7892 1356.7650 Red. masses -- 5.2999 4.9788 7.4088 Frc consts -- 5.5316 5.2420 8.0354 IR Inten -- 0.7383 6.1543 26.3154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 -0.11 0.03 0.04 0.03 -0.03 2 8 0.00 0.02 -0.00 0.12 0.14 -0.07 -0.06 -0.05 0.03 3 6 0.01 -0.04 0.01 -0.22 -0.18 0.12 0.24 -0.21 0.00 4 6 0.08 -0.03 -0.00 0.01 0.01 -0.01 0.09 0.36 -0.13 5 6 0.06 0.02 -0.03 -0.13 0.27 -0.06 -0.29 -0.07 0.10 6 6 -0.03 -0.01 0.01 -0.04 0.06 -0.01 0.18 -0.18 0.01 7 6 -0.00 -0.01 0.00 0.16 -0.04 -0.03 0.05 0.25 -0.10 8 6 -0.02 0.03 -0.01 -0.09 -0.03 0.03 -0.23 -0.05 0.08 9 1 -0.10 0.01 0.02 0.38 0.06 -0.11 0.14 0.04 -0.05 10 1 0.01 0.05 -0.02 0.18 -0.04 -0.03 -0.09 -0.33 0.14 11 1 -0.15 0.11 0.00 0.27 -0.23 0.01 -0.14 0.14 -0.02 12 8 -0.01 0.00 0.00 0.04 -0.18 0.05 0.02 -0.06 0.01 13 6 0.01 -0.01 -0.00 0.03 0.10 -0.04 -0.03 0.05 -0.01 14 1 -0.01 -0.02 0.01 -0.07 0.02 0.01 0.19 0.17 -0.12 15 1 -0.01 0.02 0.00 -0.00 -0.27 0.09 0.01 -0.10 -0.00 16 1 -0.00 0.02 -0.01 -0.00 -0.27 0.10 0.01 -0.08 0.06 17 6 -0.20 -0.09 -0.15 -0.01 0.01 0.01 -0.01 -0.05 -0.01 18 6 0.30 0.01 0.08 -0.01 -0.00 -0.01 0.00 0.00 -0.00 19 6 -0.13 0.11 0.11 0.01 -0.00 -0.00 -0.02 0.02 0.02 20 6 -0.09 -0.13 -0.18 -0.00 0.00 0.00 -0.00 -0.01 -0.01 21 6 0.20 -0.02 0.01 0.00 -0.01 -0.01 0.03 0.00 0.01 22 6 -0.19 0.14 0.14 -0.00 0.00 0.01 -0.00 0.01 0.01 23 1 0.37 -0.34 -0.33 0.02 -0.01 -0.02 -0.04 0.01 0.06 24 1 0.05 -0.03 -0.02 0.04 -0.01 0.00 -0.08 -0.00 -0.01 25 1 0.11 0.23 0.31 -0.00 0.01 0.01 -0.01 -0.03 -0.04 26 1 -0.12 0.10 0.09 0.01 -0.00 0.00 0.08 -0.06 -0.06 27 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 28 1 0.00 -0.00 0.00 -0.08 0.05 0.01 -0.06 0.25 -0.03 29 1 0.00 0.00 -0.00 0.12 0.25 -0.10 -0.06 -0.11 0.02 30 1 0.00 0.01 -0.00 0.13 0.24 -0.10 -0.06 -0.08 0.07 58 59 60 A A A Frequencies -- 1474.3520 1485.4079 1498.9261 Red. masses -- 2.0480 1.4010 1.5094 Frc consts -- 2.6229 1.8212 1.9982 IR Inten -- 40.0398 111.5397 8.5218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.00 0.01 -0.06 0.01 0.02 -0.06 0.01 2 8 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.01 3 6 0.01 0.03 -0.02 -0.05 -0.02 0.02 0.04 -0.06 0.01 4 6 0.00 -0.01 0.02 0.02 0.06 -0.02 -0.06 0.02 0.01 5 6 -0.03 0.01 0.00 0.02 -0.05 0.01 0.06 0.03 -0.03 6 6 0.03 -0.01 -0.01 -0.06 0.03 0.01 0.03 -0.06 0.01 7 6 0.00 -0.02 0.01 0.01 0.05 -0.02 -0.05 0.01 0.01 8 6 -0.04 -0.00 0.01 0.07 -0.01 -0.01 0.05 0.03 -0.02 9 1 0.15 0.04 -0.05 -0.23 -0.09 0.09 -0.25 -0.03 0.07 10 1 0.03 0.11 -0.05 -0.07 -0.28 0.11 -0.06 0.03 0.01 11 1 -0.05 0.07 -0.01 0.18 -0.22 0.03 -0.21 0.18 -0.01 12 8 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.00 13 6 0.01 0.01 -0.01 -0.04 -0.04 0.03 0.04 0.04 -0.03 14 1 -0.06 -0.03 0.02 0.28 0.14 -0.14 -0.27 -0.14 0.14 15 1 -0.02 -0.05 0.04 0.10 0.22 -0.21 -0.12 -0.18 0.23 16 1 -0.03 -0.06 0.01 0.14 0.30 -0.04 -0.17 -0.28 0.02 17 6 -0.00 -0.07 -0.10 0.00 -0.03 -0.02 -0.04 -0.01 -0.02 18 6 -0.08 0.06 0.05 -0.02 0.01 0.01 0.03 0.02 0.03 19 6 0.13 -0.04 -0.02 0.03 -0.00 0.00 0.03 -0.04 -0.04 20 6 -0.02 -0.06 -0.08 -0.00 -0.02 -0.02 -0.03 0.01 0.01 21 6 -0.14 0.03 0.01 -0.03 0.01 0.00 0.01 0.01 0.02 22 6 0.06 0.03 0.06 0.01 0.01 0.01 0.04 -0.03 -0.03 23 1 0.09 0.04 0.06 0.02 -0.00 0.01 -0.13 0.12 0.11 24 1 0.50 0.05 0.16 0.12 0.01 0.04 -0.12 0.01 -0.01 25 1 0.20 0.34 0.46 0.05 0.07 0.10 -0.02 0.03 0.03 26 1 -0.19 0.23 0.24 -0.02 0.04 0.04 -0.14 0.10 0.09 27 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 0.05 -0.09 -0.00 -0.17 0.31 -0.01 -0.16 0.32 -0.00 29 1 0.00 -0.09 0.06 0.01 0.30 -0.18 -0.04 0.30 -0.20 30 1 -0.00 -0.10 -0.01 0.04 0.32 0.02 0.01 0.34 0.06 61 62 63 A A A Frequencies -- 1510.5203 1521.1546 1521.4275 Red. masses -- 1.8166 1.0519 1.0500 Frc consts -- 2.4421 1.4341 1.4320 IR Inten -- 12.2632 4.5184 8.1795 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 -0.02 -0.01 -0.05 -0.01 -0.00 -0.02 2 8 0.01 0.03 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 3 6 0.01 -0.08 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.03 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.04 0.08 -0.04 -0.00 0.01 -0.00 0.00 0.00 -0.00 6 6 -0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 8 6 -0.01 0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 9 1 -0.07 0.01 0.02 0.02 0.00 -0.03 -0.00 -0.00 -0.01 10 1 0.00 0.02 -0.01 0.01 0.02 -0.01 0.00 -0.00 0.00 11 1 -0.08 0.05 0.00 -0.01 0.02 0.01 -0.00 -0.01 -0.02 12 8 -0.01 -0.04 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.01 13 6 -0.02 -0.05 0.03 0.01 0.00 0.02 -0.02 -0.02 -0.05 14 1 0.34 0.15 -0.19 -0.04 -0.07 -0.25 0.18 0.23 0.61 15 1 0.04 0.26 -0.15 0.03 -0.15 0.02 -0.09 0.44 -0.08 16 1 0.04 0.33 -0.10 -0.06 0.17 -0.08 0.16 -0.37 0.18 17 6 -0.09 0.00 -0.02 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 18 6 0.06 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.05 -0.06 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.05 0.03 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 0.04 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.05 -0.05 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 -0.24 0.19 0.18 -0.01 0.01 0.00 -0.01 0.01 0.01 24 1 -0.26 0.02 -0.03 -0.01 0.00 -0.00 -0.01 0.00 -0.00 25 1 -0.06 0.03 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 -0.25 0.17 0.16 -0.01 0.01 0.00 -0.01 0.01 0.01 27 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 0.15 -0.27 -0.02 0.14 0.20 0.62 0.07 0.06 0.24 29 1 -0.10 -0.23 0.10 0.41 0.29 -0.04 0.15 0.10 -0.01 30 1 -0.07 -0.20 0.04 -0.21 -0.32 0.14 -0.09 -0.14 0.06 64 65 66 A A A Frequencies -- 1525.6652 1531.2267 1534.7960 Red. masses -- 1.7017 1.3478 1.1207 Frc consts -- 2.3337 1.8619 1.5555 IR Inten -- 130.4101 1.1727 7.9570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.02 -0.04 0.00 0.02 0.03 -0.02 -0.01 2 8 -0.03 -0.04 0.02 -0.01 -0.01 0.01 0.00 -0.01 0.00 3 6 0.09 0.06 -0.04 -0.01 0.04 -0.01 0.03 0.02 -0.01 4 6 -0.00 -0.07 0.02 0.06 -0.01 -0.01 0.01 -0.02 0.00 5 6 -0.07 0.08 -0.01 -0.01 -0.05 0.02 -0.03 0.01 0.00 6 6 0.07 0.00 -0.02 -0.02 0.02 -0.00 0.02 0.01 -0.01 7 6 -0.02 -0.10 0.04 0.02 0.01 -0.01 -0.00 -0.04 0.02 8 6 -0.07 0.03 0.01 -0.02 -0.02 0.01 -0.03 0.01 0.00 9 1 0.21 0.11 -0.09 0.06 -0.00 -0.01 0.11 0.04 -0.04 10 1 0.08 0.31 -0.13 0.01 -0.05 0.01 0.04 0.12 -0.05 11 1 -0.09 0.18 -0.04 0.08 -0.08 0.01 -0.03 0.06 -0.01 12 8 0.01 -0.04 0.01 -0.00 0.02 -0.01 -0.00 -0.00 0.00 13 6 -0.01 -0.04 0.01 -0.03 0.03 -0.00 -0.04 0.01 0.01 14 1 0.32 0.17 -0.11 -0.24 -0.11 0.09 -0.15 -0.07 0.05 15 1 -0.05 0.27 -0.05 0.23 -0.23 -0.21 0.32 -0.17 -0.35 16 1 -0.05 0.20 -0.09 0.33 -0.07 0.17 0.46 0.05 0.18 17 6 0.00 0.02 0.00 -0.07 0.01 -0.00 -0.01 0.01 -0.00 18 6 0.01 -0.01 -0.00 0.03 0.02 0.03 0.01 0.00 0.00 19 6 -0.01 0.00 0.00 0.03 -0.03 -0.04 0.00 -0.00 -0.01 20 6 0.01 0.01 0.01 -0.03 0.02 0.01 -0.00 0.00 0.01 21 6 0.00 -0.01 -0.01 0.03 0.01 0.02 0.01 -0.00 0.00 22 6 -0.01 0.00 0.00 0.02 -0.02 -0.03 -0.00 -0.00 -0.00 23 1 0.02 -0.01 -0.03 -0.11 0.08 0.08 -0.01 0.01 0.00 24 1 -0.01 -0.01 -0.01 -0.14 0.01 -0.02 -0.02 -0.00 -0.01 25 1 -0.01 -0.03 -0.04 -0.04 0.01 0.01 -0.01 -0.01 -0.01 26 1 0.02 -0.02 -0.02 -0.12 0.08 0.08 -0.01 0.01 0.01 27 35 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 -0.26 0.38 -0.12 -0.16 0.20 -0.10 0.09 -0.09 0.08 29 1 0.19 0.18 -0.04 0.38 -0.07 0.19 -0.34 0.15 -0.22 30 1 0.24 0.23 -0.20 0.32 -0.12 -0.35 -0.27 0.21 0.31 67 68 69 A A A Frequencies -- 1544.8121 1619.6834 1644.5275 Red. masses -- 2.0087 5.4348 6.1770 Frc consts -- 2.8244 8.4003 9.8426 IR Inten -- 3.2515 6.0150 33.3688 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 2 8 0.01 -0.03 0.01 0.00 -0.00 0.00 0.03 0.01 -0.01 3 6 -0.02 0.11 -0.03 -0.02 0.02 -0.00 -0.23 0.05 0.04 4 6 0.14 -0.04 -0.02 0.00 -0.01 0.02 0.15 0.01 -0.04 5 6 -0.06 -0.09 0.05 0.01 0.01 -0.01 -0.27 0.01 0.06 6 6 -0.04 0.06 -0.01 0.00 -0.03 0.01 0.21 -0.10 -0.02 7 6 0.05 -0.01 -0.01 0.01 0.04 -0.02 -0.14 -0.04 0.05 8 6 -0.06 -0.04 0.03 -0.00 -0.02 0.01 0.28 0.04 -0.09 9 1 0.26 0.03 -0.08 0.00 -0.02 0.01 -0.37 -0.11 0.13 10 1 0.05 -0.04 0.00 -0.02 -0.07 0.03 -0.11 0.14 -0.02 11 1 0.23 -0.20 0.01 -0.02 -0.00 0.01 -0.17 0.29 -0.05 12 8 0.02 0.02 -0.01 -0.00 0.00 0.00 0.03 -0.02 -0.00 13 6 0.03 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 14 1 0.08 0.04 -0.03 0.00 -0.00 0.00 0.06 0.04 -0.04 15 1 -0.28 0.08 0.33 0.01 0.00 -0.01 0.01 0.02 -0.03 16 1 -0.41 -0.10 -0.13 0.01 0.01 0.00 0.02 0.03 0.00 17 6 -0.10 0.02 0.00 -0.07 -0.14 -0.19 0.08 -0.03 -0.01 18 6 0.02 0.02 0.03 0.14 0.05 0.09 -0.15 0.03 -0.00 19 6 0.04 -0.04 -0.04 -0.04 -0.11 -0.15 0.14 -0.09 -0.08 20 6 -0.03 0.02 0.02 0.15 0.22 0.30 -0.08 0.04 0.03 21 6 0.05 0.00 0.01 -0.17 -0.11 -0.17 0.19 -0.03 0.00 22 6 0.01 -0.02 -0.03 -0.03 0.13 0.16 -0.16 0.09 0.07 23 1 -0.11 0.07 0.07 0.31 -0.15 -0.11 0.10 -0.15 -0.15 24 1 -0.16 0.00 -0.03 0.28 -0.12 -0.08 -0.23 -0.04 -0.10 25 1 -0.05 0.01 -0.00 -0.15 -0.33 -0.45 -0.12 0.01 -0.01 26 1 -0.13 0.09 0.08 -0.16 -0.03 -0.08 -0.12 0.13 0.14 27 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.04 -0.06 0.04 0.00 -0.00 0.00 0.04 -0.08 0.01 29 1 -0.26 0.15 -0.18 0.00 0.00 -0.00 0.02 -0.06 0.06 30 1 -0.19 0.21 0.22 0.00 -0.00 0.00 0.00 -0.08 -0.03 70 71 72 A A A Frequencies -- 1647.0722 1651.9884 3025.5546 Red. masses -- 6.5424 6.4446 1.0347 Frc consts -- 10.4572 10.3625 5.5808 IR Inten -- 126.4610 19.7018 69.2618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 2 8 0.02 -0.02 0.00 -0.02 -0.00 0.01 0.00 0.00 -0.00 3 6 -0.09 0.25 -0.06 0.17 -0.05 -0.02 -0.00 -0.00 0.00 4 6 -0.03 -0.28 0.09 -0.17 0.02 0.03 -0.00 0.00 -0.00 5 6 0.06 0.19 -0.08 0.18 -0.02 -0.04 0.00 -0.00 0.00 6 6 0.08 -0.27 0.07 -0.14 0.08 0.01 -0.00 -0.00 0.00 7 6 0.06 0.38 -0.14 0.08 0.00 -0.02 -0.00 -0.00 0.00 8 6 -0.06 -0.18 0.08 -0.18 -0.02 0.05 0.00 -0.00 -0.00 9 1 0.12 -0.16 0.02 0.23 0.08 -0.09 -0.00 0.00 -0.00 10 1 -0.16 -0.47 0.20 0.08 -0.06 -0.00 0.00 0.00 -0.00 11 1 -0.30 0.10 0.04 0.13 -0.19 0.03 0.02 0.02 -0.01 12 8 -0.01 -0.02 0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 13 6 -0.01 -0.02 0.01 0.01 -0.00 -0.00 0.05 0.01 -0.01 14 1 0.05 0.01 -0.01 -0.04 -0.03 0.02 0.16 -0.24 0.05 15 1 0.06 0.06 -0.11 -0.00 -0.01 0.01 -0.52 -0.14 -0.44 16 1 0.10 0.10 0.01 -0.00 -0.02 -0.00 -0.21 0.22 0.57 17 6 0.02 0.04 0.02 0.21 -0.06 -0.03 -0.00 -0.00 0.00 18 6 -0.03 -0.01 -0.01 -0.23 0.03 -0.01 -0.00 -0.00 -0.00 19 6 0.01 0.00 0.01 0.19 -0.12 -0.10 0.00 0.00 0.00 20 6 -0.02 -0.02 -0.03 -0.11 0.05 0.04 0.00 -0.00 0.00 21 6 0.04 0.00 0.02 0.27 -0.04 0.00 -0.00 -0.00 -0.00 22 6 -0.02 -0.01 -0.01 -0.23 0.13 0.11 0.00 0.00 0.00 23 1 -0.01 0.01 -0.03 0.17 -0.22 -0.24 -0.00 -0.00 -0.00 24 1 -0.06 0.01 -0.01 -0.30 -0.06 -0.14 -0.00 0.00 0.00 25 1 0.00 0.03 0.03 -0.15 0.01 -0.02 -0.00 0.00 0.00 26 1 0.01 0.01 0.01 -0.16 0.17 0.18 -0.00 -0.00 -0.00 27 35 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.02 -0.01 0.00 -0.03 0.06 -0.00 -0.02 -0.01 0.01 29 1 -0.04 0.08 -0.06 0.00 0.03 -0.03 0.01 -0.02 -0.04 30 1 -0.01 0.10 0.03 0.01 0.04 0.01 0.04 -0.00 0.04 73 74 75 A A A Frequencies -- 3026.8371 3085.2144 3087.6823 Red. masses -- 1.0349 1.1066 1.1063 Frc consts -- 5.5866 6.2061 6.2145 IR Inten -- 56.3090 37.7299 36.9751 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 0.00 0.00 0.00 -0.02 -0.03 -0.09 2 8 -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 0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 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 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 -0.02 -0.03 -0.09 -0.00 -0.00 -0.00 14 1 0.01 -0.02 0.00 0.01 -0.03 -0.02 -0.00 -0.00 -0.00 15 1 -0.04 -0.01 -0.03 0.52 0.13 0.42 0.00 0.00 0.00 16 1 -0.02 0.02 0.04 -0.26 0.26 0.63 -0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 35 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 1 0.25 0.12 -0.10 -0.00 -0.00 0.00 0.04 0.02 -0.04 29 1 -0.17 0.28 0.53 0.00 -0.00 -0.01 -0.23 0.34 0.62 30 1 -0.51 0.05 -0.51 -0.00 0.00 -0.00 0.48 -0.05 0.45 76 77 78 A A A Frequencies -- 3156.7071 3158.5161 3186.5762 Red. masses -- 1.0998 1.0999 1.0855 Frc consts -- 6.4568 6.4648 6.4942 IR Inten -- 22.3913 20.9809 0.9801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.08 -0.02 0.03 0.00 0.00 0.00 2 8 -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 -0.01 0.03 -0.01 0.00 -0.00 0.00 10 1 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 11 1 0.02 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 13 6 0.06 -0.07 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 -0.53 0.79 -0.14 0.02 -0.02 0.00 -0.00 0.00 -0.00 15 1 -0.13 -0.05 -0.12 0.00 0.00 0.00 0.00 0.00 -0.00 16 1 -0.06 0.06 0.19 0.00 -0.00 -0.01 0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.02 0.01 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.04 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 23 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.26 -0.12 -0.20 24 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.13 0.44 0.51 25 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.58 -0.18 -0.10 26 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.11 -0.05 -0.08 27 35 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 28 1 0.03 0.01 -0.01 0.82 0.38 -0.32 -0.00 -0.00 0.00 29 1 0.00 -0.00 -0.01 0.05 -0.10 -0.19 0.00 -0.00 -0.00 30 1 0.00 -0.00 0.00 0.11 -0.01 0.13 -0.00 -0.00 -0.00 79 80 81 A A A Frequencies -- 3190.3773 3199.2185 3210.7893 Red. masses -- 1.0885 1.0903 1.0953 Frc consts -- 6.5280 6.5748 6.6527 IR Inten -- 13.6035 17.9186 21.5475 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 8 -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 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 -0.08 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 1 -0.06 0.17 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 0.91 -0.28 -0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 11 1 -0.12 -0.11 0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 -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 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 -0.01 -0.01 20 6 -0.00 0.00 0.00 -0.06 0.02 0.01 0.02 -0.01 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.01 -0.04 -0.04 22 6 -0.00 -0.00 -0.00 -0.04 -0.02 -0.03 -0.05 -0.02 -0.03 23 1 0.00 0.00 0.00 0.47 0.21 0.36 0.51 0.22 0.39 24 1 -0.00 0.00 0.00 0.05 -0.20 -0.24 -0.12 0.40 0.47 25 1 0.00 -0.00 -0.00 0.63 -0.20 -0.11 -0.24 0.07 0.04 26 1 -0.00 -0.00 -0.00 -0.16 -0.07 -0.13 0.19 0.09 0.15 27 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 82 83 84 A A A Frequencies -- 3223.5517 3232.2962 3235.9059 Red. masses -- 1.0945 1.0900 1.0929 Frc consts -- 6.7010 6.7096 6.7423 IR Inten -- 8.7573 14.1429 8.7640 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 8 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 -0.04 -0.03 0.02 0.04 0.04 -0.03 7 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.01 -0.00 8 6 -0.00 0.00 -0.00 0.02 -0.06 0.02 0.01 -0.05 0.01 9 1 0.00 -0.01 0.00 -0.22 0.71 -0.18 -0.18 0.57 -0.15 10 1 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.24 0.07 0.04 11 1 0.00 0.00 -0.00 0.43 0.40 -0.25 -0.50 -0.47 0.29 12 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 15 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.01 16 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 17 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.06 -0.03 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.03 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.07 -0.03 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 0.02 -0.09 -0.11 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 1 0.30 -0.10 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 0.68 0.32 0.54 0.00 0.00 0.00 0.00 0.00 0.00 27 35 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 -0.00 -0.02 -0.00 0.01 -0.01 -0.00 0.00 29 1 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 30 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 35 and mass 78.91834 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 292.00989 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4188.718545 5307.706902 6553.599539 X 0.997194 -0.056230 -0.049415 Y 0.051633 0.994617 -0.089839 Z 0.054200 0.087035 0.994730 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02068 0.01632 0.01322 Rotational constants (GHZ): 0.43086 0.34002 0.27538 Zero-point vibrational energy 622323.5 (Joules/Mol) 148.73889 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.54 77.95 89.95 98.31 143.69 (Kelvin) 189.83 201.10 243.82 287.02 352.82 370.99 378.08 415.69 419.92 470.82 520.11 536.65 608.88 661.50 724.41 793.00 820.25 870.08 898.14 910.62 960.73 1029.65 1060.06 1089.63 1112.07 1128.89 1136.53 1209.81 1277.67 1346.35 1366.47 1379.00 1426.39 1465.83 1509.22 1561.31 1561.95 1631.76 1652.60 1671.50 1703.10 1704.66 1718.07 1740.18 1759.67 1762.65 1835.27 1860.05 1880.38 1914.96 1923.34 1952.08 2121.26 2137.17 2156.62 2173.30 2188.60 2188.99 2195.09 2203.09 2208.23 2222.64 2330.36 2366.11 2369.77 2376.84 4353.10 4354.94 4438.94 4442.49 4541.80 4544.40 4584.77 4590.24 4602.96 4619.61 4637.97 4650.55 4655.75 Zero-point correction= 0.237031 (Hartree/Particle) Thermal correction to Energy= 0.252766 Thermal correction to Enthalpy= 0.253710 Thermal correction to Gibbs Free Energy= 0.192056 Sum of electronic and zero-point Energies= -3263.211758 Sum of electronic and thermal Energies= -3263.196023 Sum of electronic and thermal Enthalpies= -3263.195079 Sum of electronic and thermal Free Energies= -3263.256732 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 158.613 58.884 129.761 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.912 Rotational 0.889 2.981 33.343 Vibrational 156.835 52.923 53.506 Vibration 1 0.593 1.986 6.871 Vibration 2 0.596 1.976 4.659 Vibration 3 0.597 1.972 4.376 Vibration 4 0.598 1.969 4.201 Vibration 5 0.604 1.949 3.457 Vibration 6 0.612 1.921 2.918 Vibration 7 0.615 1.914 2.807 Vibration 8 0.625 1.880 2.441 Vibration 9 0.638 1.841 2.138 Vibration 10 0.660 1.771 1.765 Vibration 11 0.667 1.749 1.676 Vibration 12 0.670 1.741 1.643 Vibration 13 0.685 1.694 1.480 Vibration 14 0.687 1.689 1.463 Vibration 15 0.711 1.621 1.274 Vibration 16 0.736 1.552 1.116 Vibration 17 0.744 1.528 1.067 Vibration 18 0.785 1.420 0.881 Vibration 19 0.818 1.339 0.767 Vibration 20 0.859 1.242 0.649 Vibration 21 0.906 1.137 0.542 Vibration 22 0.926 1.096 0.504 Vibration 23 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.457544D-88 -88.339567 -203.409371 Total V=0 0.486184D+21 20.686801 47.633119 Vib (Bot) 0.539887-103 -103.267697 -237.782660 Vib (Bot) 1 0.116704D+02 1.067085 2.457055 Vib (Bot) 2 0.381411D+01 0.581393 1.338707 Vib (Bot) 3 0.330198D+01 0.518774 1.194522 Vib (Bot) 4 0.301906D+01 0.479872 1.104945 Vib (Bot) 5 0.205507D+01 0.312826 0.720308 Vib (Bot) 6 0.154436D+01 0.188750 0.434612 Vib (Bot) 7 0.145487D+01 0.162825 0.374918 Vib (Bot) 8 0.118939D+01 0.075323 0.173438 Vib (Bot) 9 0.999737D+00 -0.000114 -0.000263 Vib (Bot) 10 0.797679D+00 -0.098172 -0.226049 Vib (Bot) 11 0.754063D+00 -0.122593 -0.282280 Vib (Bot) 12 0.738120D+00 -0.131873 -0.303649 Vib (Bot) 13 0.662280D+00 -0.178958 -0.412066 Vib (Bot) 14 0.654567D+00 -0.184046 -0.423782 Vib (Bot) 15 0.571955D+00 -0.242638 -0.558695 Vib (Bot) 16 0.506535D+00 -0.295390 -0.680161 Vib (Bot) 17 0.487103D+00 -0.312379 -0.719280 Vib (Bot) 18 0.413902D+00 -0.383102 -0.882125 Vib (Bot) 19 0.370015D+00 -0.431781 -0.994212 Vib (Bot) 20 0.325417D+00 -0.487560 -1.122648 Vib (Bot) 21 0.284410D+00 -0.546055 -1.257338 Vib (Bot) 22 0.269932D+00 -0.568746 -1.309586 Vib (Bot) 23 0.245714D+00 -0.609571 -1.403588 Vib (V=0) 0.573682D+06 5.758671 13.259830 Vib (V=0) 1 0.121811D+02 1.085686 2.499885 Vib (V=0) 2 0.434674D+01 0.638164 1.469427 Vib (V=0) 3 0.383962D+01 0.584288 1.345374 Vib (V=0) 4 0.356018D+01 0.551472 1.269812 Vib (V=0) 5 0.261502D+01 0.417474 0.961270 Vib (V=0) 6 0.212329D+01 0.327009 0.752965 Vib (V=0) 7 0.203839D+01 0.309288 0.712162 Vib (V=0) 8 0.179021D+01 0.252904 0.582333 Vib (V=0) 9 0.161780D+01 0.208925 0.481067 Vib (V=0) 10 0.144143D+01 0.158794 0.365636 Vib (V=0) 11 0.140477D+01 0.147605 0.339874 Vib (V=0) 12 0.139153D+01 0.143492 0.330402 Vib (V=0) 13 0.132983D+01 0.123796 0.285050 Vib (V=0) 14 0.132369D+01 0.121785 0.280420 Vib (V=0) 15 0.125969D+01 0.100265 0.230868 Vib (V=0) 16 0.121174D+01 0.083411 0.192060 Vib (V=0) 17 0.119805D+01 0.078474 0.180693 Vib (V=0) 18 0.114909D+01 0.060353 0.138969 Vib (V=0) 19 0.112202D+01 0.050001 0.115132 Vib (V=0) 20 0.109657D+01 0.040037 0.092187 Vib (V=0) 21 0.107523D+01 0.031501 0.072534 Vib (V=0) 22 0.106821D+01 0.028657 0.065985 Vib (V=0) 23 0.105711D+01 0.024122 0.055542 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.196133D+09 8.292550 19.094303 Rotational 0.432095D+07 6.635580 15.278987 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005175 -0.000003922 -0.000015051 2 8 -0.000012739 0.000011509 0.000007607 3 6 -0.000000592 -0.000007513 0.000002253 4 6 0.000024118 -0.000012347 0.000004861 5 6 -0.000012667 0.000004929 -0.000021173 6 6 0.000003480 -0.000001846 0.000007315 7 6 -0.000001134 -0.000003031 -0.000003915 8 6 0.000010032 0.000004763 0.000003722 9 1 0.000001192 -0.000002024 0.000002280 10 1 -0.000000395 0.000001319 -0.000001757 11 1 0.000000031 0.000000192 -0.000006133 12 8 -0.000002973 0.000006315 0.000011866 13 6 0.000000295 -0.000005504 0.000007749 14 1 -0.000000474 -0.000001186 -0.000000795 15 1 0.000000353 0.000005446 0.000000841 16 1 0.000000923 0.000002710 -0.000002332 17 6 -0.000023041 0.000029721 0.000001449 18 6 0.000015535 0.000020462 -0.000008263 19 6 -0.000007443 -0.000018572 0.000007834 20 6 0.000000332 0.000002784 -0.000002161 21 6 0.000003511 -0.000002617 0.000001004 22 6 0.000001588 -0.000012992 -0.000002235 23 1 0.000003038 0.000001578 -0.000000366 24 1 -0.000001213 -0.000000179 -0.000000718 25 1 0.000000005 0.000000611 -0.000000118 26 1 0.000000177 0.000003019 0.000001066 27 35 0.000000090 -0.000021200 -0.000000057 28 1 -0.000000670 -0.000003448 -0.000000747 29 1 -0.000002724 0.000000143 0.000003663 30 1 -0.000003810 0.000000878 0.000002309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029721 RMS 0.000008185 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024102 RMS 0.000005254 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 --- 0.00227 0.00364 0.00426 0.01302 0.01398 Eigenvalues --- 0.01536 0.01633 0.01696 0.01756 0.01785 Eigenvalues --- 0.01809 0.02074 0.02181 0.02213 0.02240 Eigenvalues --- 0.02472 0.02551 0.02723 0.02777 0.02870 Eigenvalues --- 0.03169 0.03307 0.03477 0.09031 0.09056 Eigenvalues --- 0.09138 0.09154 0.11036 0.11314 0.11754 Eigenvalues --- 0.11980 0.12426 0.12535 0.12609 0.13460 Eigenvalues --- 0.13529 0.14244 0.17586 0.18359 0.18701 Eigenvalues --- 0.18730 0.18752 0.19007 0.19100 0.19141 Eigenvalues --- 0.19401 0.19490 0.19786 0.21574 0.22444 Eigenvalues --- 0.23111 0.23340 0.27452 0.30796 0.31317 Eigenvalues --- 0.32658 0.32947 0.32997 0.33212 0.33645 Eigenvalues --- 0.34746 0.34880 0.35551 0.35979 0.36011 Eigenvalues --- 0.36069 0.36105 0.36335 0.36664 0.37081 Eigenvalues --- 0.38434 0.38770 0.40024 0.42098 0.42952 Eigenvalues --- 0.43867 0.45397 0.47057 0.47665 0.48040 Eigenvalues --- 0.49588 0.51201 0.54611 0.54818 Angle between quadratic step and forces= 75.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048501 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67934 0.00001 0.00000 0.00004 0.00004 2.67938 R2 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R3 2.07401 -0.00000 0.00000 -0.00001 -0.00001 2.07400 R4 2.07522 -0.00000 0.00000 -0.00002 -0.00002 2.07521 R5 2.57580 0.00001 0.00000 0.00003 0.00003 2.57583 R6 2.65977 -0.00000 0.00000 -0.00001 -0.00001 2.65976 R7 2.64735 0.00001 0.00000 0.00001 0.00001 2.64736 R8 2.65867 -0.00001 0.00000 -0.00005 -0.00005 2.65862 R9 2.81760 0.00001 0.00000 0.00004 0.00004 2.81765 R10 2.64909 0.00001 0.00000 0.00001 0.00001 2.64910 R11 2.58014 0.00002 0.00000 0.00004 0.00004 2.58018 R12 2.63166 0.00000 0.00000 0.00001 0.00001 2.63167 R13 2.04659 -0.00000 0.00000 -0.00001 -0.00001 2.04658 R14 2.63219 -0.00000 0.00000 -0.00000 -0.00000 2.63219 R15 2.05379 0.00000 0.00000 0.00000 0.00000 2.05379 R16 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R17 2.67928 0.00000 0.00000 0.00001 0.00001 2.67929 R18 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R19 2.07528 -0.00000 0.00000 -0.00001 -0.00001 2.07527 R20 2.07459 0.00000 0.00000 0.00001 0.00001 2.07460 R21 2.64878 -0.00002 0.00000 -0.00005 -0.00005 2.64873 R22 2.65222 0.00000 0.00000 0.00001 0.00001 2.65223 R23 2.63398 0.00001 0.00000 0.00003 0.00003 2.63401 R24 3.61923 -0.00002 0.00000 -0.00013 -0.00013 3.61910 R25 2.63432 -0.00000 0.00000 -0.00002 -0.00002 2.63430 R26 2.04955 0.00000 0.00000 0.00001 0.00001 2.04956 R27 2.63661 0.00000 0.00000 0.00001 0.00001 2.63662 R28 2.05340 -0.00000 0.00000 0.00000 0.00000 2.05340 R29 2.63250 -0.00000 0.00000 -0.00001 -0.00001 2.63249 R30 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 R31 2.05228 0.00000 0.00000 -0.00000 -0.00000 2.05228 A1 1.84584 0.00000 0.00000 -0.00001 -0.00001 1.84583 A2 1.94559 -0.00000 0.00000 -0.00002 -0.00002 1.94557 A3 1.94904 -0.00000 0.00000 -0.00001 -0.00001 1.94903 A4 1.90849 0.00000 0.00000 0.00000 0.00000 1.90849 A5 1.90609 -0.00000 0.00000 -0.00001 -0.00001 1.90608 A6 1.90742 0.00000 0.00000 0.00004 0.00004 1.90746 A7 2.06981 0.00000 0.00000 -0.00002 -0.00002 2.06980 A8 2.01097 -0.00001 0.00000 -0.00002 -0.00002 2.01095 A9 2.16087 0.00001 0.00000 0.00005 0.00005 2.16092 A10 2.11132 -0.00001 0.00000 -0.00004 -0.00004 2.11128 A11 2.06921 0.00001 0.00000 0.00004 0.00004 2.06925 A12 2.10678 -0.00001 0.00000 -0.00003 -0.00003 2.10675 A13 2.10715 0.00000 0.00000 -0.00001 -0.00001 2.10714 A14 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A15 2.01453 -0.00001 0.00000 -0.00002 -0.00002 2.01451 A16 2.15823 0.00001 0.00000 0.00002 0.00002 2.15826 A17 2.07771 -0.00000 0.00000 -0.00002 -0.00002 2.07768 A18 2.11257 0.00001 0.00000 0.00005 0.00005 2.11262 A19 2.09289 -0.00000 0.00000 -0.00003 -0.00003 2.09286 A20 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 A21 2.08117 0.00000 0.00000 0.00001 0.00001 2.08118 A22 2.08151 -0.00000 0.00000 -0.00002 -0.00002 2.08148 A23 2.07721 0.00000 0.00000 0.00001 0.00001 2.07721 A24 2.11215 0.00000 0.00000 0.00001 0.00001 2.11217 A25 2.09382 -0.00000 0.00000 -0.00002 -0.00002 2.09380 A26 2.06887 0.00001 0.00000 0.00001 0.00001 2.06889 A27 1.84583 -0.00000 0.00000 -0.00001 -0.00001 1.84583 A28 1.94944 0.00000 0.00000 0.00002 0.00002 1.94945 A29 1.94778 -0.00000 0.00000 -0.00002 -0.00002 1.94777 A30 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A31 1.90733 0.00000 0.00000 0.00002 0.00002 1.90735 A32 1.90529 -0.00000 0.00000 -0.00001 -0.00001 1.90528 A33 2.14616 0.00001 0.00000 0.00004 0.00004 2.14621 A34 2.09451 -0.00002 0.00000 -0.00012 -0.00012 2.09439 A35 2.04250 0.00001 0.00000 0.00008 0.00008 2.04258 A36 2.13132 -0.00001 0.00000 -0.00007 -0.00007 2.13125 A37 2.09711 -0.00001 0.00000 -0.00008 -0.00008 2.09704 A38 2.05473 0.00002 0.00000 0.00015 0.00015 2.05487 A39 2.08528 0.00000 0.00000 0.00002 0.00002 2.08531 A40 2.08850 -0.00000 0.00000 -0.00002 -0.00002 2.08848 A41 2.10940 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A42 2.09132 0.00000 0.00000 0.00002 0.00002 2.09134 A43 2.08750 -0.00000 0.00000 -0.00002 -0.00002 2.08748 A44 2.10437 0.00000 0.00000 -0.00000 -0.00000 2.10437 A45 2.09131 -0.00000 0.00000 -0.00002 -0.00002 2.09129 A46 2.09964 0.00000 0.00000 -0.00001 -0.00001 2.09963 A47 2.09223 0.00000 0.00000 0.00003 0.00003 2.09226 A48 2.12460 -0.00000 0.00000 -0.00003 -0.00003 2.12457 A49 2.06382 -0.00000 0.00000 -0.00002 -0.00002 2.06380 A50 2.09477 0.00000 0.00000 0.00005 0.00005 2.09481 D1 -3.09026 -0.00000 0.00000 -0.00059 -0.00059 -3.09086 D2 -1.01775 -0.00000 0.00000 -0.00060 -0.00060 -1.01835 D3 1.12142 0.00000 0.00000 -0.00057 -0.00057 1.12085 D4 3.04752 0.00000 0.00000 0.00074 0.00074 3.04826 D5 -0.10260 0.00000 0.00000 0.00083 0.00083 -0.10178 D6 3.12812 0.00000 0.00000 0.00023 0.00023 3.12835 D7 -0.00255 0.00000 0.00000 0.00023 0.00023 -0.00232 D8 -0.00520 0.00000 0.00000 0.00014 0.00014 -0.00506 D9 -3.13588 0.00000 0.00000 0.00015 0.00015 -3.13573 D10 -3.12993 -0.00000 0.00000 -0.00013 -0.00013 -3.13005 D11 0.01006 -0.00000 0.00000 -0.00014 -0.00014 0.00992 D12 0.00267 0.00000 0.00000 -0.00004 -0.00004 0.00263 D13 -3.14053 -0.00000 0.00000 -0.00005 -0.00005 -3.14058 D14 0.00309 -0.00000 0.00000 -0.00016 -0.00016 0.00293 D15 3.13991 -0.00000 0.00000 -0.00009 -0.00009 3.13982 D16 3.13376 -0.00000 0.00000 -0.00016 -0.00016 3.13359 D17 -0.01260 -0.00000 0.00000 -0.00010 -0.00010 -0.01270 D18 -1.27159 0.00000 0.00000 -0.00048 -0.00048 -1.27207 D19 1.87312 0.00000 0.00000 -0.00053 -0.00053 1.87259 D20 1.88116 0.00000 0.00000 -0.00047 -0.00047 1.88069 D21 -1.25731 -0.00000 0.00000 -0.00053 -0.00053 -1.25784 D22 0.00152 0.00000 0.00000 0.00007 0.00007 0.00159 D23 3.13583 0.00000 0.00000 0.00004 0.00004 3.13587 D24 -3.13490 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D25 -0.00059 -0.00000 0.00000 -0.00004 -0.00004 -0.00062 D26 -3.10869 -0.00000 0.00000 -0.00022 -0.00022 -3.10891 D27 0.02799 0.00000 0.00000 -0.00015 -0.00015 0.02784 D28 -0.00419 0.00000 0.00000 0.00004 0.00004 -0.00415 D29 3.13987 -0.00000 0.00000 -0.00003 -0.00003 3.13984 D30 -3.13859 0.00000 0.00000 0.00007 0.00007 -3.13852 D31 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D32 0.00212 -0.00000 0.00000 -0.00005 -0.00005 0.00207 D33 -3.13789 -0.00000 0.00000 -0.00004 -0.00004 -3.13793 D34 3.14125 -0.00000 0.00000 0.00001 0.00001 3.14126 D35 0.00124 0.00000 0.00000 0.00002 0.00002 0.00127 D36 3.12448 0.00000 0.00000 0.00027 0.00027 3.12475 D37 -1.08611 0.00000 0.00000 0.00028 0.00028 -1.08583 D38 1.05217 0.00000 0.00000 0.00026 0.00026 1.05243 D39 3.13441 -0.00000 0.00000 0.00003 0.00003 3.13445 D40 -0.01577 0.00000 0.00000 0.00020 0.00020 -0.01557 D41 -0.01021 0.00000 0.00000 0.00009 0.00009 -0.01012 D42 3.12279 0.00001 0.00000 0.00026 0.00026 3.12304 D43 -3.13706 0.00000 0.00000 0.00000 0.00000 -3.13706 D44 0.00219 0.00000 0.00000 0.00003 0.00003 0.00222 D45 0.00747 -0.00000 0.00000 -0.00005 -0.00005 0.00742 D46 -3.13646 -0.00000 0.00000 -0.00002 -0.00002 -3.13648 D47 0.00611 -0.00000 0.00000 -0.00006 -0.00006 0.00605 D48 -3.14000 -0.00000 0.00000 -0.00006 -0.00006 -3.14006 D49 -3.12709 -0.00000 0.00000 -0.00022 -0.00022 -3.12731 D50 0.00999 -0.00000 0.00000 -0.00023 -0.00023 0.00976 D51 0.00111 -0.00000 0.00000 -0.00002 -0.00002 0.00109 D52 3.14100 0.00000 0.00000 0.00000 0.00000 3.14101 D53 -3.13592 -0.00000 0.00000 -0.00001 -0.00001 -3.13593 D54 0.00398 0.00000 0.00000 0.00001 0.00001 0.00399 D55 -0.00373 0.00000 0.00000 0.00005 0.00005 -0.00368 D56 3.13989 0.00000 0.00000 0.00007 0.00007 3.13996 D57 3.13957 -0.00000 0.00000 0.00003 0.00003 3.13961 D58 0.00001 0.00000 0.00000 0.00005 0.00005 0.00006 D59 -0.00071 0.00000 0.00000 -0.00002 -0.00002 -0.00072 D60 -3.13992 -0.00000 0.00000 -0.00005 -0.00005 -3.13996 D61 3.13887 -0.00000 0.00000 -0.00003 -0.00003 3.13884 D62 -0.00034 -0.00000 0.00000 -0.00006 -0.00006 -0.00041 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001900 0.001800 NO RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-1.608953D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4179 -DE/DX = 0.0 ! ! R2 R(1,28) 1.0915 -DE/DX = 0.0 ! ! R3 R(1,29) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,30) 1.0982 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3631 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4075 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4009 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4069 -DE/DX = 0.0 ! ! R9 R(4,17) 1.491 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4018 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3654 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3926 -DE/DX = 0.0 ! ! R13 R(6,11) 1.083 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3929 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0831 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4178 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0916 -DE/DX = 0.0 ! ! R19 R(13,15) 1.0982 -DE/DX = 0.0 ! ! R20 R(13,16) 1.0978 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4016 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4035 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3939 -DE/DX = 0.0 ! ! R24 R(18,27) 1.9151 -DE/DX = 0.0 ! ! R25 R(19,20) 1.394 -DE/DX = 0.0 ! ! R26 R(19,26) 1.0846 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3952 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3931 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0865 -DE/DX = 0.0 ! ! R31 R(22,23) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,28) 105.7585 -DE/DX = 0.0 ! ! A2 A(2,1,29) 111.4729 -DE/DX = 0.0 ! ! A3 A(2,1,30) 111.6711 -DE/DX = 0.0 ! ! A4 A(28,1,29) 109.3484 -DE/DX = 0.0 ! ! A5 A(28,1,30) 109.2103 -DE/DX = 0.0 ! ! A6 A(29,1,30) 109.2894 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5906 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.2189 -DE/DX = 0.0 ! ! A9 A(2,3,8) 123.8118 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.9675 -DE/DX = 0.0 ! ! A11 A(3,4,5) 118.5593 -DE/DX = 0.0 ! ! A12 A(3,4,17) 120.7076 -DE/DX = 0.0 ! ! A13 A(5,4,17) 120.7301 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.9177 -DE/DX = 0.0 ! ! A15 A(4,5,12) 115.4228 -DE/DX = 0.0 ! ! A16 A(6,5,12) 123.6589 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.0425 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.0443 -DE/DX = 0.0 ! ! A19 A(7,6,11) 119.9119 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.4968 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.2428 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.2603 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.0155 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.0183 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.9661 -DE/DX = 0.0 ! ! A26 A(5,12,13) 118.5384 -DE/DX = 0.0 ! ! A27 A(12,13,14) 105.7581 -DE/DX = 0.0 ! ! A28 A(12,13,15) 111.6955 -DE/DX = 0.0 ! ! A29 A(12,13,16) 111.5988 -DE/DX = 0.0 ! ! A30 A(14,13,15) 109.253 -DE/DX = 0.0 ! ! A31 A(14,13,16) 109.2832 -DE/DX = 0.0 ! ! A32 A(15,13,16) 109.1643 -DE/DX = 0.0 ! ! A33 A(4,17,18) 122.9685 -DE/DX = 0.0 ! ! A34 A(4,17,22) 119.9999 -DE/DX = 0.0 ! ! A35 A(18,17,22) 117.0313 -DE/DX = 0.0 ! ! A36 A(17,18,19) 122.1115 -DE/DX = 0.0 ! ! A37 A(17,18,27) 120.1513 -DE/DX = 0.0 ! ! A38 A(19,18,27) 117.7355 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.4793 -DE/DX = 0.0 ! ! A40 A(18,19,26) 119.6608 -DE/DX = 0.0 ! ! A41 A(20,19,26) 120.8594 -DE/DX = 0.0 ! ! A42 A(19,20,21) 119.8247 -DE/DX = 0.0 ! ! A43 A(19,20,25) 119.6036 -DE/DX = 0.0 ! ! A44 A(21,20,25) 120.5716 -DE/DX = 0.0 ! ! A45 A(20,21,22) 119.8222 -DE/DX = 0.0 ! ! A46 A(20,21,24) 120.3 -DE/DX = 0.0 ! ! A47 A(22,21,24) 119.8778 -DE/DX = 0.0 ! ! A48 A(17,22,21) 121.7287 -DE/DX = 0.0 ! ! A49 A(17,22,23) 118.2473 -DE/DX = 0.0 ! ! A50 A(21,22,23) 120.0239 -DE/DX = 0.0 ! ! D1 D(28,1,2,3) -177.0931 -DE/DX = 0.0 ! ! D2 D(29,1,2,3) -58.3469 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 64.2201 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 174.6524 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -5.8314 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.2412 -DE/DX = 0.0 ! ! D7 D(2,3,4,17) -0.1329 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.29 -DE/DX = 0.0 ! ! D9 D(8,3,4,17) -179.6641 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.3389 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.5686 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.1507 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.9418 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.1677 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 179.8985 -DE/DX = 0.0 ! ! D16 D(17,4,5,6) 179.5416 -DE/DX = 0.0 ! ! D17 D(17,4,5,12) -0.7276 -DE/DX = 0.0 ! ! D18 D(3,4,17,18) -72.8842 -DE/DX = 0.0 ! ! D19 D(3,4,17,22) 107.2914 -DE/DX = 0.0 ! ! D20 D(5,4,17,18) 107.7554 -DE/DX = 0.0 ! ! D21 D(5,4,17,22) -72.069 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 0.091 -DE/DX = 0.0 ! ! D23 D(4,5,6,11) 179.6722 -DE/DX = 0.0 ! ! D24 D(12,5,6,7) -179.617 -DE/DX = 0.0 ! ! D25 D(12,5,6,11) -0.0358 -DE/DX = 0.0 ! ! D26 D(4,5,12,13) -178.1275 -DE/DX = 0.0 ! ! D27 D(6,5,12,13) 1.595 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -0.2378 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 179.8996 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -179.8239 -DE/DX = 0.0 ! ! D31 D(11,6,7,10) 0.3135 -DE/DX = 0.0 ! ! D32 D(6,7,8,3) 0.1185 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -179.79 -DE/DX = 0.0 ! ! D34 D(10,7,8,3) 179.9811 -DE/DX = 0.0 ! ! D35 D(10,7,8,9) 0.0726 -DE/DX = 0.0 ! ! D36 D(5,12,13,14) 179.0351 -DE/DX = 0.0 ! ! D37 D(5,12,13,15) -62.2137 -DE/DX = 0.0 ! ! D38 D(5,12,13,16) 60.2999 -DE/DX = 0.0 ! ! D39 D(4,17,18,19) 179.5907 -DE/DX = 0.0 ! ! D40 D(4,17,18,27) -0.892 -DE/DX = 0.0 ! ! D41 D(22,17,18,19) -0.58 -DE/DX = 0.0 ! ! D42 D(22,17,18,27) 178.9373 -DE/DX = 0.0 ! ! D43 D(4,17,22,21) -179.7401 -DE/DX = 0.0 ! ! D44 D(4,17,22,23) 0.1275 -DE/DX = 0.0 ! ! D45 D(18,17,22,21) 0.4253 -DE/DX = 0.0 ! ! D46 D(18,17,22,23) -179.7071 -DE/DX = 0.0 ! ! D47 D(17,18,19,20) 0.3466 -DE/DX = 0.0 ! ! D48 D(17,18,19,26) -179.9122 -DE/DX = 0.0 ! ! D49 D(27,18,19,20) -179.1818 -DE/DX = 0.0 ! ! D50 D(27,18,19,26) 0.5593 -DE/DX = 0.0 ! ! D51 D(18,19,20,21) 0.0625 -DE/DX = 0.0 ! ! D52 D(18,19,20,25) 179.9664 -DE/DX = 0.0 ! ! D53 D(26,19,20,21) -179.6755 -DE/DX = 0.0 ! ! D54 D(26,19,20,25) 0.2285 -DE/DX = 0.0 ! ! D55 D(19,20,21,22) -0.2108 -DE/DX = 0.0 ! ! D56 D(19,20,21,24) 179.9062 -DE/DX = 0.0 ! ! D57 D(25,20,21,22) 179.8862 -DE/DX = 0.0 ! ! D58 D(25,20,21,24) 0.0032 -DE/DX = 0.0 ! ! D59 D(20,21,22,17) -0.0414 -DE/DX = 0.0 ! ! D60 D(20,21,22,23) -179.9067 -DE/DX = 0.0 ! ! D61 D(24,21,22,17) 179.842 -DE/DX = 0.0 ! ! D62 D(24,21,22,23) -0.0232 -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 0.777845D+00 0.197708D+01 0.659485D+01 x 0.516074D+00 0.131173D+01 0.437546D+01 y -0.578743D+00 -0.147102D+01 -0.490679D+01 z -0.613820D-01 -0.156017D+00 -0.520418D+00 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 0.166500D+03 0.246727D+02 0.274521D+02 aniso 0.708880D+02 0.105045D+02 0.116879D+02 xx 0.194078D+03 0.287593D+02 0.319991D+02 yx -0.815855D+01 -0.120897D+01 -0.134516D+01 yy 0.131661D+03 0.195102D+02 0.217080D+02 zx -0.196567D+02 -0.291282D+01 -0.324095D+01 zy -0.144428D+02 -0.214020D+01 -0.238130D+01 zz 0.173761D+03 0.257487D+02 0.286493D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00486862 -0.00367849 0.00422098 8 -1.77728132 1.99404435 -0.21147369 6 -1.41129954 4.12342717 1.19085971 6 -3.11896436 6.10493989 0.70933948 6 -2.88143657 8.35491148 2.10566805 6 -0.98375395 8.62847214 3.93369076 6 0.68110392 6.63444140 4.35525783 6 0.49469658 4.37954660 3.01021122 1 1.81067332 2.85641266 3.38062283 1 2.15655458 6.84108819 5.76890586 1 -0.79121222 10.36241708 5.00368047 8 -4.59668173 10.19696748 1.53833512 6 -4.42340575 12.54502053 2.81708018 1 -5.93846073 13.71485771 2.04811041 1 -4.69834930 12.32676034 4.86245938 1 -2.59960006 13.47087640 2.47000608 6 -5.15199431 5.81549704 -1.21988016 6 -4.67770821 5.82301274 -3.82583673 6 -6.60266379 5.53384038 -5.60031862 6 -9.08860975 5.23969997 -4.77984675 6 -9.62624857 5.23989288 -2.19863463 6 -7.67488670 5.52556895 -0.45489522 1 -8.08611636 5.52364867 1.55575824 1 -11.55883053 5.01474367 -1.54304652 1 -10.59244238 5.01501301 -6.15986822 1 -6.15007807 5.54836052 -7.59921744 35 -1.30381914 6.26601831 -5.05850842 1 -0.61503836 -1.44173676 -1.34254812 1 1.91068447 0.62497448 -0.48257454 1 0.00498768 -0.81662029 1.91356010 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.777845D+00 0.197708D+01 0.659485D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.777845D+00 0.197708D+01 0.659485D+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 0.166500D+03 0.246727D+02 0.274521D+02 aniso 0.708880D+02 0.105045D+02 0.116879D+02 xx 0.186530D+03 0.276409D+02 0.307547D+02 yx -0.994258D+01 -0.147334D+01 -0.163931D+01 yy 0.145154D+03 0.215096D+02 0.239327D+02 zx 0.270370D+02 0.400647D+01 0.445780D+01 zy 0.203933D+02 0.302198D+01 0.336241D+01 zz 0.167815D+03 0.248677D+02 0.276690D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C14H13Br1O2\HILL\25-Apr-2021 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\2'-Bromo-2-,6-dimethoxybenzene\\0,1\C,-0.0009064043,-0.0038193195, 0.0000847498\O,0.0002374218,0.0002313076,1.4179246317\C,1.1975992041,0 .0014769762,2.0692641931\C,1.11870559,0.1251301155,3.4690899193\C,2.31 26687781,0.1177705059,4.2132581582\C,3.5563527307,-0.0060212695,3.5783 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E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 1 hours 58 minutes 39.1 seconds. Elapsed time: 0 days 0 hours 9 minutes 54.3 seconds. File lengths (MBytes): RWF= 321 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 25 19:35:19 2021.