Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261988/Gau-980106.inp" -scrdir="/scratch/webmo-1704971/261988/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 980107. 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 17-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF=(PCM,Solvent=W ater) FREQ ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=2,72=1,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; --------------------------- C10H10O4Br(-1) SN2 TS (H2O) --------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 3 B4 4 A3 2 D2 0 H 5 B5 3 A4 4 D3 0 H 5 B6 3 A5 4 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Br 5 B10 2 A9 3 D8 0 O 5 B11 2 A10 3 D9 0 C 12 B12 1 A11 2 D10 0 C 13 B13 12 A12 1 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 C 16 B20 15 A19 14 D18 0 O 21 B21 16 A20 15 D19 0 H 21 B22 16 A21 15 D20 0 H 15 B23 14 A22 13 D21 0 H 14 B24 13 A23 12 D22 0 Variables: B1 1.42866 B2 1.34998 B3 1.20821 B4 1.48287 B5 1.07167 B6 1.0703 B7 1.08828 B8 1.09095 B9 1.091 B10 2.46957 B11 2.01315 B12 1.29644 B13 1.42656 B14 1.37539 B15 1.40743 B16 1.4088 B17 1.37544 B18 1.08254 B19 1.08438 B20 1.44773 B21 1.22411 B22 1.11473 B23 1.08734 B24 1.08371 A1 115.00806 A2 123.53319 A3 125.21141 A4 118.45318 A5 120.41754 A6 105.60555 A7 110.67828 A8 110.4982 A9 92.67241 A10 89.15366 A11 130.52505 A12 119.1172 A13 121.09276 A14 121.53363 A15 117.85982 A16 121.53283 A17 120.42262 A18 118.15786 A19 119.78588 A20 127.17858 A21 113.67864 A22 119.68349 A23 117.53975 D1 1.8661 D2 -177.66829 D3 -2.14171 D4 176.99356 D5 179.98569 D6 -60.38927 D7 60.52945 D8 -92.6982 D9 94.36552 D10 143.74131 D11 131.42281 D12 -179.535 D13 -0.21079 D14 0.44535 D15 -0.19074 D16 177.571 D17 179.18807 D18 -179.92984 D19 -179.83663 D20 0.1329 D21 -179.90409 D22 0.52798 Add virtual bond connecting atoms O12 and C5 Dist= 3.80D+00. Add virtual bond connecting atoms Br11 and C5 Dist= 4.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4287 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.091 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.091 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.35 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.2082 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.4829 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0717 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0703 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.4696 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.0131 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.2964 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.4266 calculate D2E/DX2 analytically ! ! R14 R(13,18) 1.429 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.3754 calculate D2E/DX2 analytically ! ! R16 R(14,25) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4074 calculate D2E/DX2 analytically ! ! R18 R(15,24) 1.0873 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4088 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.4477 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.3754 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0844 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0825 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.2241 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1147 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 105.6055 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.6783 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 110.4982 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 110.5139 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 110.453 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 109.0642 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.0081 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 123.5332 calculate D2E/DX2 analytically ! ! A9 A(2,3,5) 111.2207 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 125.2114 calculate D2E/DX2 analytically ! ! A11 A(3,5,6) 118.4532 calculate D2E/DX2 analytically ! ! A12 A(3,5,7) 120.4175 calculate D2E/DX2 analytically ! ! A13 A(3,5,11) 93.704 calculate D2E/DX2 analytically ! ! A14 A(3,5,12) 91.6332 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 121.1235 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 88.9196 calculate D2E/DX2 analytically ! ! A17 A(6,5,12) 92.9052 calculate D2E/DX2 analytically ! ! A18 A(7,5,11) 88.1998 calculate D2E/DX2 analytically ! ! A19 A(7,5,12) 84.8118 calculate D2E/DX2 analytically ! ! A20 A(5,12,13) 121.8551 calculate D2E/DX2 analytically ! ! A21 A(12,13,14) 119.1172 calculate D2E/DX2 analytically ! ! A22 A(12,13,18) 123.8989 calculate D2E/DX2 analytically ! ! A23 A(14,13,18) 116.9794 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 121.0928 calculate D2E/DX2 analytically ! ! A25 A(13,14,25) 117.5397 calculate D2E/DX2 analytically ! ! A26 A(15,14,25) 121.3675 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 121.5336 calculate D2E/DX2 analytically ! ! A28 A(14,15,24) 119.6835 calculate D2E/DX2 analytically ! ! A29 A(16,15,24) 118.7822 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 117.8598 calculate D2E/DX2 analytically ! ! A31 A(15,16,21) 119.7859 calculate D2E/DX2 analytically ! ! A32 A(17,16,21) 122.3532 calculate D2E/DX2 analytically ! ! A33 A(16,17,18) 121.5328 calculate D2E/DX2 analytically ! ! A34 A(16,17,20) 118.1579 calculate D2E/DX2 analytically ! ! A35 A(18,17,20) 120.3064 calculate D2E/DX2 analytically ! ! A36 A(13,18,17) 120.9988 calculate D2E/DX2 analytically ! ! A37 A(13,18,19) 118.5452 calculate D2E/DX2 analytically ! ! A38 A(17,18,19) 120.4226 calculate D2E/DX2 analytically ! ! A39 A(16,21,22) 127.1786 calculate D2E/DX2 analytically ! ! A40 A(16,21,23) 113.6786 calculate D2E/DX2 analytically ! ! A41 A(22,21,23) 119.1428 calculate D2E/DX2 analytically ! ! A42 L(11,5,12,3,-1) 185.3372 calculate D2E/DX2 analytically ! ! A43 L(11,5,12,3,-2) 175.0281 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 179.9857 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) -60.3893 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 60.5294 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 1.8661 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,5) 179.8226 calculate D2E/DX2 analytically ! ! D6 D(2,3,5,6) 179.9432 calculate D2E/DX2 analytically ! ! D7 D(2,3,5,7) -0.9215 calculate D2E/DX2 analytically ! ! D8 D(2,3,5,11) 89.1645 calculate D2E/DX2 analytically ! ! D9 D(2,3,5,12) -85.8636 calculate D2E/DX2 analytically ! ! D10 D(4,3,5,6) -2.1417 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,7) 176.9936 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,11) -92.9204 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,12) 92.0515 calculate D2E/DX2 analytically ! ! D14 D(3,5,12,13) -100.4577 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,13) 18.1425 calculate D2E/DX2 analytically ! ! D16 D(7,5,12,13) 139.1447 calculate D2E/DX2 analytically ! ! D17 D(5,12,13,14) -150.9639 calculate D2E/DX2 analytically ! ! D18 D(5,12,13,18) 29.8264 calculate D2E/DX2 analytically ! ! D19 D(12,13,14,15) -179.535 calculate D2E/DX2 analytically ! ! D20 D(12,13,14,25) 0.528 calculate D2E/DX2 analytically ! ! D21 D(18,13,14,15) -0.271 calculate D2E/DX2 analytically ! ! D22 D(18,13,14,25) 179.7919 calculate D2E/DX2 analytically ! ! D23 D(12,13,18,17) 179.7469 calculate D2E/DX2 analytically ! ! D24 D(12,13,18,19) 1.8401 calculate D2E/DX2 analytically ! ! D25 D(14,13,18,17) 0.5216 calculate D2E/DX2 analytically ! ! D26 D(14,13,18,19) -177.3852 calculate D2E/DX2 analytically ! ! D27 D(13,14,15,16) -0.2108 calculate D2E/DX2 analytically ! ! D28 D(13,14,15,24) -179.9041 calculate D2E/DX2 analytically ! ! D29 D(25,14,15,16) 179.7238 calculate D2E/DX2 analytically ! ! D30 D(25,14,15,24) 0.0305 calculate D2E/DX2 analytically ! ! D31 D(14,15,16,17) 0.4454 calculate D2E/DX2 analytically ! ! D32 D(14,15,16,21) -179.9298 calculate D2E/DX2 analytically ! ! D33 D(24,15,16,17) -179.8587 calculate D2E/DX2 analytically ! ! D34 D(24,15,16,21) -0.2339 calculate D2E/DX2 analytically ! ! D35 D(15,16,17,18) -0.1907 calculate D2E/DX2 analytically ! ! D36 D(15,16,17,20) 179.1881 calculate D2E/DX2 analytically ! ! D37 D(21,16,17,18) -179.8053 calculate D2E/DX2 analytically ! ! D38 D(21,16,17,20) -0.4265 calculate D2E/DX2 analytically ! ! D39 D(15,16,21,22) -179.8366 calculate D2E/DX2 analytically ! ! D40 D(15,16,21,23) 0.1329 calculate D2E/DX2 analytically ! ! D41 D(17,16,21,22) -0.2293 calculate D2E/DX2 analytically ! ! D42 D(17,16,21,23) 179.7402 calculate D2E/DX2 analytically ! ! D43 D(16,17,18,13) -0.2966 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,19) 177.571 calculate D2E/DX2 analytically ! ! D45 D(20,17,18,13) -179.6622 calculate D2E/DX2 analytically ! ! D46 D(20,17,18,19) -1.7946 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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= 124 maximum allowed number of steps= 150. Search for a saddle point of order 1. 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 1.428656 3 6 0 1.223421 0.000000 1.999356 4 8 0 2.253819 0.032796 1.369293 5 6 0 1.125475 0.004280 3.478982 6 1 0 2.031911 0.003764 4.050693 7 1 0 0.168855 0.021723 3.958685 8 1 0 -1.048165 -0.000262 -0.292762 9 1 0 0.504317 0.887372 -0.385236 10 1 0 0.502761 -0.889694 -0.382044 11 35 0 1.075857 -2.459352 3.642714 12 8 0 0.979477 2.011686 3.521012 13 6 0 1.994868 2.765752 3.805819 14 6 0 1.767873 4.031905 4.422580 15 6 0 2.814488 4.868311 4.733598 16 6 0 4.148345 4.510658 4.461971 17 6 0 4.383925 3.264643 3.848248 18 6 0 3.351389 2.415643 3.524358 19 1 0 3.549639 1.479735 3.017739 20 1 0 5.408828 2.990017 3.624574 21 6 0 5.221121 5.419633 4.806709 22 8 0 6.420439 5.249189 4.630531 23 1 0 4.871225 6.365500 5.281606 24 1 0 2.615308 5.827744 5.204895 25 1 0 0.742119 4.308129 4.636960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428656 0.000000 3 C 2.343967 1.349984 0.000000 4 O 2.637374 2.254839 1.208212 0.000000 5 C 3.656505 2.338920 1.482870 2.392647 0.000000 6 H 4.531754 3.317191 2.204916 2.690723 1.071672 7 H 3.962344 2.535751 2.225208 3.324477 1.070300 8 H 1.088283 2.015424 3.227059 3.696839 4.353250 9 H 1.090950 2.081339 2.644016 2.620960 4.012215 10 H 1.091000 2.079173 2.642342 2.642797 4.011793 11 Br 4.524958 3.479645 2.961555 3.573071 2.469565 12 O 4.171783 3.063365 2.534132 3.189019 2.013146 13 C 5.110102 4.156896 3.392318 3.670527 2.913485 14 C 6.240261 5.324023 4.735473 5.054857 4.186265 15 C 7.350425 6.522610 5.805862 5.917357 5.299587 16 C 7.580500 6.837821 5.913179 5.762390 5.514657 17 C 6.684737 5.977552 4.905618 4.596456 4.624265 18 C 5.430307 4.632397 3.562192 3.395132 3.281984 19 H 4.888385 4.161099 2.939050 2.547579 2.875115 20 H 7.164716 6.558786 5.394365 4.877041 5.223307 21 C 8.929556 8.248865 7.296250 7.045475 6.918325 22 O 9.498307 8.889771 7.841305 7.430152 7.541338 23 H 9.599156 8.893461 8.037365 7.890510 7.599027 24 H 8.239743 7.420406 6.795251 6.958731 6.253888 25 H 6.372763 5.422539 5.074306 5.589397 4.473365 6 7 8 9 10 6 H 0.000000 7 H 1.865413 0.000000 8 H 5.324706 4.422265 0.000000 9 H 4.774074 4.442020 1.790712 0.000000 10 H 4.773440 4.447933 1.790093 1.777069 0.000000 11 Br 2.673467 2.660493 5.103583 5.267979 4.357860 12 O 2.328074 2.192856 4.764886 4.092509 4.886625 13 C 2.773069 3.299604 5.805967 4.828561 5.755595 14 C 4.053879 4.342075 6.813435 5.882157 6.993359 15 C 4.974194 5.575776 7.992959 6.883839 8.041673 16 C 4.996052 6.019980 8.364186 7.064174 8.119025 17 C 4.025704 5.319355 7.570679 6.214915 7.086419 18 C 2.799145 4.005997 6.305797 5.072116 5.856612 19 H 2.355628 3.800116 5.855734 4.604902 5.143558 20 H 4.528008 6.031560 8.122811 6.674872 7.427963 21 C 6.330423 7.441906 9.730561 8.351402 9.433646 22 O 6.863663 8.176801 10.371866 8.898532 9.890940 23 H 7.074499 8.006616 10.326456 9.010709 10.188143 24 H 5.965843 6.422464 8.809706 7.753266 8.988922 25 H 4.531538 4.377438 6.787452 6.081166 7.229458 11 12 13 14 15 11 Br 0.000000 12 O 4.473732 0.000000 13 C 5.307814 1.296437 0.000000 14 C 6.574458 2.348549 1.426557 0.000000 15 C 7.609699 3.605266 2.439940 1.375394 0.000000 16 C 7.661096 4.143910 2.848279 2.428456 1.407434 17 C 6.614354 3.642424 2.440961 2.786086 2.412204 18 C 5.381229 2.406067 1.428967 2.434467 2.786774 19 H 4.693250 2.672449 2.166154 3.414943 3.868729 20 H 6.962082 4.537291 3.426116 3.870258 3.389473 21 C 8.978669 5.590945 4.295762 3.741425 2.470058 22 O 9.431964 6.427793 5.141332 4.813667 3.627475 23 H 9.745194 6.099270 4.838343 3.976730 2.602317 24 H 8.572414 4.480369 3.423179 2.134291 1.087338 25 H 6.848263 2.564241 2.153858 1.083712 2.148920 16 17 18 19 20 16 C 0.000000 17 C 1.408796 0.000000 18 C 2.429680 1.375441 0.000000 19 H 3.410388 2.138148 1.082538 0.000000 20 H 2.145321 1.084378 2.138458 2.470988 0.000000 21 C 1.447733 2.502703 3.763546 4.638648 2.708452 22 O 2.395048 2.949199 4.321073 5.005134 2.671921 23 H 2.152858 3.450694 4.582488 5.544581 3.798507 24 H 2.153335 3.396760 3.874075 4.955987 4.284141 25 H 3.416725 3.869584 3.409938 4.301611 4.953839 21 22 23 24 25 21 C 0.000000 22 O 1.224113 0.000000 23 H 1.114729 2.017453 0.000000 24 H 2.667465 3.891483 2.320394 0.000000 25 H 4.617978 5.755776 4.658097 2.478027 0.000000 Stoichiometry C10H10BrO4(1-) Framework group C1[X(C10H10BrO4)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.782572 2.901084 -0.801995 2 8 0 -2.437721 1.848200 0.099987 3 6 0 -1.714060 0.846017 -0.442600 4 8 0 -1.345000 0.836284 -1.593024 5 6 0 -1.400200 -0.195812 0.564866 6 1 0 -0.828537 -1.048300 0.256733 7 1 0 -1.727818 -0.086201 1.577878 8 1 0 -3.355434 3.614995 -0.213335 9 1 0 -1.885073 3.371633 -1.206039 10 1 0 -3.384941 2.516140 -1.626162 11 35 0 -3.463815 -1.476666 0.118034 12 8 0 0.234332 0.807176 1.177302 13 6 0 1.425810 0.476911 0.787360 14 6 0 2.534644 0.738669 1.645867 15 6 0 3.816899 0.413809 1.269042 16 6 0 4.088257 -0.191952 0.027958 17 6 0 3.001266 -0.450354 -0.830171 18 6 0 1.712016 -0.128751 -0.474863 19 1 0 0.894739 -0.299334 -1.163955 20 1 0 3.206316 -0.904689 -1.793192 21 6 0 5.452431 -0.519230 -0.329601 22 8 0 5.840407 -1.041423 -1.366540 23 1 0 6.197833 -0.248394 0.453753 24 1 0 4.645061 0.622169 1.942123 25 1 0 2.328291 1.201027 2.604029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8072215 0.1656122 0.1543189 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 523 symmetry adapted cartesian basis functions of A symmetry. There are 491 symmetry adapted basis functions of A symmetry. 491 basis functions, 768 primitive gaussians, 523 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1218.1156296449 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 25. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 491 RedAO= T EigKep= 1.05D-06 NBF= 491 NBsUse= 491 1.00D-06 EigRej= -1.00D+00 NBFU= 491 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15718563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1971. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 516 437. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 350. Iteration 1 A^-1*A deviation from orthogonality is 9.29D-15 for 754 704. Error on total polarization charges = 0.02666 SCF Done: E(RB3LYP) = -3262.48170683 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0017 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 491 NBasis= 491 NAE= 69 NBE= 69 NFC= 0 NFV= 0 NROrb= 491 NOA= 69 NOB= 69 NVA= 422 NVB= 422 **** Warning!!: The largest alpha MO coefficient is 0.20642389D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 72 vectors produced by pass 0 Test12= 3.73D-14 1.28D-09 XBig12= 2.50D-01 1.90D-01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.73D-14 1.28D-09 XBig12= 3.11D-02 4.41D-02. 72 vectors produced by pass 2 Test12= 3.73D-14 1.28D-09 XBig12= 4.71D-04 2.32D-03. 72 vectors produced by pass 3 Test12= 3.73D-14 1.28D-09 XBig12= 1.79D-06 1.53D-04. 72 vectors produced by pass 4 Test12= 3.73D-14 1.28D-09 XBig12= 4.57D-09 8.42D-06. 70 vectors produced by pass 5 Test12= 3.73D-14 1.28D-09 XBig12= 1.02D-11 3.27D-07. 41 vectors produced by pass 6 Test12= 3.73D-14 1.28D-09 XBig12= 1.92D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 471 with 78 vectors. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.75928 -62.41402 -56.23235 -56.23062 -56.23058 Alpha occ. eigenvalues -- -19.17854 -19.12396 -19.11105 -19.10881 -10.31958 Alpha occ. eigenvalues -- -10.25335 -10.25069 -10.23594 -10.22328 -10.18335 Alpha occ. eigenvalues -- -10.18133 -10.17071 -10.16736 -10.16634 -8.63235 Alpha occ. eigenvalues -- -6.45878 -6.45329 -6.45314 -2.56979 -2.56834 Alpha occ. eigenvalues -- -2.56820 -2.56385 -2.56384 -1.12098 -1.03757 Alpha occ. eigenvalues -- -1.03507 -1.01308 -0.85359 -0.78768 -0.75491 Alpha occ. eigenvalues -- -0.74491 -0.71993 -0.69067 -0.63316 -0.61226 Alpha occ. eigenvalues -- -0.57938 -0.56698 -0.52690 -0.50933 -0.50105 Alpha occ. eigenvalues -- -0.49898 -0.47840 -0.46444 -0.45497 -0.43524 Alpha occ. eigenvalues -- -0.43115 -0.42736 -0.42403 -0.41149 -0.41013 Alpha occ. eigenvalues -- -0.39116 -0.38339 -0.37243 -0.35610 -0.33037 Alpha occ. eigenvalues -- -0.31924 -0.30164 -0.30076 -0.26523 -0.26057 Alpha occ. eigenvalues -- -0.26022 -0.25955 -0.25374 -0.21582 Alpha virt. eigenvalues -- -0.07683 -0.05636 -0.01485 0.00023 0.01272 Alpha virt. eigenvalues -- 0.01902 0.02332 0.02630 0.03034 0.03547 Alpha virt. eigenvalues -- 0.04286 0.04642 0.04989 0.05151 0.05548 Alpha virt. eigenvalues -- 0.05661 0.05886 0.06681 0.07541 0.07910 Alpha virt. eigenvalues -- 0.08094 0.08503 0.08932 0.09664 0.10268 Alpha virt. eigenvalues -- 0.10513 0.11735 0.12001 0.12958 0.13108 Alpha virt. eigenvalues -- 0.13351 0.14281 0.14378 0.15187 0.15416 Alpha virt. eigenvalues -- 0.15693 0.16658 0.17239 0.17290 0.17859 Alpha virt. eigenvalues -- 0.18267 0.18727 0.18819 0.19009 0.19712 Alpha virt. eigenvalues -- 0.20231 0.20733 0.21170 0.21437 0.21679 Alpha virt. eigenvalues -- 0.22068 0.22409 0.23157 0.23253 0.23925 Alpha virt. eigenvalues -- 0.23955 0.24480 0.25254 0.26214 0.26989 Alpha virt. eigenvalues -- 0.27058 0.27828 0.27976 0.28351 0.29579 Alpha virt. eigenvalues -- 0.30050 0.30714 0.30852 0.31335 0.32174 Alpha virt. eigenvalues -- 0.32859 0.33280 0.33792 0.34111 0.34231 Alpha virt. eigenvalues -- 0.35323 0.35676 0.35967 0.36713 0.37514 Alpha virt. eigenvalues -- 0.37714 0.38261 0.39086 0.39672 0.40710 Alpha virt. eigenvalues -- 0.41185 0.41698 0.41845 0.43272 0.45083 Alpha virt. eigenvalues -- 0.45671 0.46439 0.46712 0.48584 0.49109 Alpha virt. eigenvalues -- 0.49457 0.50637 0.50735 0.51321 0.52129 Alpha virt. eigenvalues -- 0.52481 0.53183 0.53516 0.53998 0.54328 Alpha virt. eigenvalues -- 0.56297 0.56351 0.56727 0.57325 0.59010 Alpha virt. eigenvalues -- 0.59994 0.60664 0.61124 0.61512 0.62256 Alpha virt. eigenvalues -- 0.63093 0.63500 0.65074 0.65688 0.66623 Alpha virt. eigenvalues -- 0.66782 0.67925 0.68913 0.69047 0.69534 Alpha virt. eigenvalues -- 0.69858 0.70798 0.71794 0.72476 0.72755 Alpha virt. eigenvalues -- 0.74192 0.75078 0.76365 0.76862 0.77231 Alpha virt. eigenvalues -- 0.78409 0.79185 0.80161 0.81031 0.81521 Alpha virt. eigenvalues -- 0.82377 0.83487 0.83894 0.84605 0.85023 Alpha virt. eigenvalues -- 0.86784 0.87597 0.88244 0.89785 0.90277 Alpha virt. eigenvalues -- 0.91031 0.91615 0.92936 0.95019 0.95220 Alpha virt. eigenvalues -- 0.96517 0.97921 1.00299 1.01478 1.03374 Alpha virt. eigenvalues -- 1.04454 1.04706 1.07875 1.08076 1.08947 Alpha virt. eigenvalues -- 1.09802 1.11928 1.12890 1.13350 1.14479 Alpha virt. eigenvalues -- 1.15787 1.16806 1.17820 1.18823 1.19260 Alpha virt. eigenvalues -- 1.20083 1.21626 1.21905 1.23003 1.23910 Alpha virt. eigenvalues -- 1.24440 1.25477 1.27091 1.28792 1.29122 Alpha virt. eigenvalues -- 1.30278 1.32166 1.33689 1.34472 1.34988 Alpha virt. eigenvalues -- 1.35591 1.36107 1.37630 1.38213 1.40775 Alpha virt. eigenvalues -- 1.44470 1.44937 1.45346 1.47433 1.48928 Alpha virt. eigenvalues -- 1.50833 1.53441 1.53794 1.55596 1.58206 Alpha virt. eigenvalues -- 1.59045 1.60442 1.62006 1.63446 1.65197 Alpha virt. eigenvalues -- 1.67874 1.68829 1.70192 1.71816 1.74550 Alpha virt. eigenvalues -- 1.75358 1.77427 1.78047 1.78884 1.79976 Alpha virt. eigenvalues -- 1.81602 1.83056 1.84026 1.85550 1.88419 Alpha virt. eigenvalues -- 1.88945 1.89203 1.90575 1.91413 1.94023 Alpha virt. eigenvalues -- 1.96399 1.97538 1.97987 1.98716 2.00017 Alpha virt. eigenvalues -- 2.01115 2.03828 2.05986 2.07112 2.07840 Alpha virt. eigenvalues -- 2.09318 2.10491 2.12468 2.15053 2.17038 Alpha virt. eigenvalues -- 2.17312 2.19871 2.20943 2.26587 2.27264 Alpha virt. eigenvalues -- 2.27750 2.30143 2.31258 2.32326 2.34806 Alpha virt. eigenvalues -- 2.37172 2.39711 2.41424 2.48226 2.49400 Alpha virt. eigenvalues -- 2.51837 2.52409 2.56849 2.58882 2.61570 Alpha virt. eigenvalues -- 2.64872 2.65573 2.65748 2.67603 2.68058 Alpha virt. eigenvalues -- 2.69085 2.70731 2.74380 2.74491 2.75531 Alpha virt. eigenvalues -- 2.77242 2.78154 2.80977 2.86213 2.87211 Alpha virt. eigenvalues -- 2.88835 2.90187 2.93644 2.94009 2.94624 Alpha virt. eigenvalues -- 2.99789 3.01052 3.02877 3.06174 3.08336 Alpha virt. eigenvalues -- 3.10443 3.11382 3.13554 3.13741 3.14949 Alpha virt. eigenvalues -- 3.15775 3.15961 3.17810 3.22272 3.24998 Alpha virt. eigenvalues -- 3.27755 3.28940 3.30005 3.31343 3.33607 Alpha virt. eigenvalues -- 3.33733 3.35131 3.36726 3.37608 3.38205 Alpha virt. eigenvalues -- 3.38958 3.40739 3.41722 3.42291 3.44063 Alpha virt. eigenvalues -- 3.44916 3.45919 3.48108 3.49441 3.50650 Alpha virt. eigenvalues -- 3.51631 3.56228 3.56978 3.57349 3.58305 Alpha virt. eigenvalues -- 3.59502 3.61189 3.61539 3.63175 3.65363 Alpha virt. eigenvalues -- 3.66886 3.69314 3.70403 3.71669 3.73369 Alpha virt. eigenvalues -- 3.74874 3.77252 3.80148 3.82656 3.84263 Alpha virt. eigenvalues -- 3.89687 3.92847 3.94457 3.95615 3.97401 Alpha virt. eigenvalues -- 3.97796 4.04079 4.04760 4.08126 4.10043 Alpha virt. eigenvalues -- 4.12719 4.15734 4.18199 4.20678 4.24414 Alpha virt. eigenvalues -- 4.43471 4.46528 4.54958 4.69549 4.77031 Alpha virt. eigenvalues -- 4.92067 5.03737 5.04523 5.12693 5.14643 Alpha virt. eigenvalues -- 5.21428 5.24789 5.29354 5.42358 5.46771 Alpha virt. eigenvalues -- 5.77687 6.00650 6.04270 6.09381 6.25981 Alpha virt. eigenvalues -- 6.26591 6.31302 6.34807 6.37943 6.77920 Alpha virt. eigenvalues -- 6.79947 6.82061 6.86595 6.87741 6.94888 Alpha virt. eigenvalues -- 6.98060 6.98959 7.02070 7.03381 7.03932 Alpha virt. eigenvalues -- 7.06703 7.13862 7.22405 7.22993 7.24665 Alpha virt. eigenvalues -- 7.26672 7.33735 7.35930 7.45719 7.49523 Alpha virt. eigenvalues -- 7.62215 7.64232 7.74696 23.74028 23.90234 Alpha virt. eigenvalues -- 23.96633 23.99366 24.04844 24.06524 24.10434 Alpha virt. eigenvalues -- 24.13443 24.15570 24.19895 48.07350 49.99443 Alpha virt. eigenvalues -- 50.00342 50.02980 50.07241 289.83513 289.85271 Alpha virt. eigenvalues -- 289.952271020.89024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.880143 0.178407 -0.123903 -0.023522 -0.049913 -0.001448 2 O 0.178407 8.132602 0.321968 -0.114943 -0.060884 0.004586 3 C -0.123903 0.321968 5.287051 0.540450 -0.297622 -0.065789 4 O -0.023522 -0.114943 0.540450 8.174161 -0.057992 -0.002984 5 C -0.049913 -0.060884 -0.297622 -0.057992 5.942386 0.442191 6 H -0.001448 0.004586 -0.065789 -0.002984 0.442191 0.482630 7 H 0.005114 0.002746 -0.011887 0.003780 0.378524 -0.015411 8 H 0.400776 -0.045476 0.010930 0.002159 0.007239 0.000013 9 H 0.425663 -0.030514 -0.021987 -0.003126 0.002234 -0.000012 10 H 0.417997 -0.033562 -0.008477 -0.002234 0.000481 -0.000003 11 Br -0.014933 -0.020056 -0.084579 -0.011729 0.154673 -0.037926 12 O -0.006040 0.008517 -0.055320 -0.001180 0.090730 -0.034571 13 C 0.020765 -0.007388 -0.111410 -0.162076 0.217175 -0.074729 14 C 0.019539 0.017743 -0.068544 -0.058958 0.387541 -0.058795 15 C -0.000518 -0.002395 0.041924 0.000606 0.010410 0.004533 16 C 0.000764 0.001923 -0.006404 0.002275 0.004985 -0.000845 17 C -0.003773 -0.000749 -0.348435 0.093780 -0.369150 0.040456 18 C -0.025672 -0.018075 0.336814 0.098462 -0.322528 0.093102 19 H 0.000604 0.000180 0.023418 -0.004461 -0.020704 -0.001165 20 H -0.000016 -0.000004 0.000644 0.000099 0.000617 0.000086 21 C 0.000072 0.000159 -0.010527 0.000672 -0.008939 -0.000529 22 O -0.000000 0.000000 0.000048 0.000002 0.000064 0.000001 23 H -0.000000 0.000000 0.000022 0.000000 0.000030 0.000000 24 H 0.000000 -0.000000 -0.000094 -0.000002 0.000060 -0.000004 25 H -0.000004 0.000007 0.000744 0.000050 -0.000705 0.000077 7 8 9 10 11 12 1 C 0.005114 0.400776 0.425663 0.417997 -0.014933 -0.006040 2 O 0.002746 -0.045476 -0.030514 -0.033562 -0.020056 0.008517 3 C -0.011887 0.010930 -0.021987 -0.008477 -0.084579 -0.055320 4 O 0.003780 0.002159 -0.003126 -0.002234 -0.011729 -0.001180 5 C 0.378524 0.007239 0.002234 0.000481 0.154673 0.090730 6 H -0.015411 0.000013 -0.000012 -0.000003 -0.037926 -0.034571 7 H 0.498530 -0.000058 0.000041 0.000005 -0.044062 -0.039323 8 H -0.000058 0.530268 -0.026023 -0.025414 -0.000161 0.000124 9 H 0.000041 -0.026023 0.535523 -0.034854 -0.000008 -0.000020 10 H 0.000005 -0.025414 -0.034854 0.535679 0.001024 -0.000111 11 Br -0.044062 -0.000161 -0.000008 0.001024 35.602190 0.027270 12 O -0.039323 0.000124 -0.000020 -0.000111 0.027270 8.469587 13 C 0.001042 -0.000224 0.000511 -0.000058 -0.024196 0.608867 14 C -0.025222 -0.000359 0.000955 0.000108 0.012262 -0.467683 15 C -0.002923 0.000005 0.000052 -0.000020 -0.002151 0.008674 16 C 0.000494 -0.000012 0.000001 0.000036 0.001443 -0.021800 17 C 0.008714 0.000017 0.002526 -0.000438 0.001009 -0.163126 18 C 0.035896 0.000104 -0.001777 0.000186 0.007989 0.053151 19 H 0.000023 -0.000000 -0.000021 0.000012 -0.000056 0.002817 20 H 0.000001 -0.000000 -0.000000 0.000000 -0.000005 -0.000308 21 C 0.000025 -0.000000 0.000003 -0.000001 0.000004 -0.005087 22 O 0.000000 -0.000000 0.000000 -0.000000 0.000003 -0.000029 23 H 0.000000 0.000000 -0.000000 0.000000 0.000001 0.000007 24 H -0.000001 0.000000 0.000000 -0.000000 0.000006 -0.000860 25 H 0.000040 -0.000000 -0.000001 0.000000 -0.000005 0.010257 13 14 15 16 17 18 1 C 0.020765 0.019539 -0.000518 0.000764 -0.003773 -0.025672 2 O -0.007388 0.017743 -0.002395 0.001923 -0.000749 -0.018075 3 C -0.111410 -0.068544 0.041924 -0.006404 -0.348435 0.336814 4 O -0.162076 -0.058958 0.000606 0.002275 0.093780 0.098462 5 C 0.217175 0.387541 0.010410 0.004985 -0.369150 -0.322528 6 H -0.074729 -0.058795 0.004533 -0.000845 0.040456 0.093102 7 H 0.001042 -0.025222 -0.002923 0.000494 0.008714 0.035896 8 H -0.000224 -0.000359 0.000005 -0.000012 0.000017 0.000104 9 H 0.000511 0.000955 0.000052 0.000001 0.002526 -0.001777 10 H -0.000058 0.000108 -0.000020 0.000036 -0.000438 0.000186 11 Br -0.024196 0.012262 -0.002151 0.001443 0.001009 0.007989 12 O 0.608867 -0.467683 0.008674 -0.021800 -0.163126 0.053151 13 C 9.312395 -3.050643 1.128077 -1.465659 -0.412458 0.050656 14 C -3.050643 15.079268 -2.163332 1.316387 -3.766260 -1.554525 15 C 1.128077 -2.163332 8.438751 -0.579897 -0.687161 0.359023 16 C -1.465659 1.316387 -0.579897 7.100601 -0.844147 0.579234 17 C -0.412458 -3.766260 -0.687161 -0.844147 22.822296 -10.705227 18 C 0.050656 -1.554525 0.359023 0.579234 -10.705227 16.710444 19 H -0.098357 0.063742 -0.019920 0.041826 -0.127495 0.476112 20 H 0.018489 -0.037292 0.053628 -0.055182 0.397250 -0.010054 21 C -0.169573 0.327818 -0.545968 -0.535474 1.070966 -0.820496 22 O -0.009689 0.019267 0.015775 0.087912 -0.292627 0.137817 23 H 0.012930 0.033595 0.126096 -0.187848 -0.071428 0.009986 24 H 0.002989 0.020158 0.402307 -0.090382 0.000586 -0.005010 25 H -0.123994 0.474865 -0.052842 0.023075 -0.019021 0.035578 19 20 21 22 23 24 1 C 0.000604 -0.000016 0.000072 -0.000000 -0.000000 0.000000 2 O 0.000180 -0.000004 0.000159 0.000000 0.000000 -0.000000 3 C 0.023418 0.000644 -0.010527 0.000048 0.000022 -0.000094 4 O -0.004461 0.000099 0.000672 0.000002 0.000000 -0.000002 5 C -0.020704 0.000617 -0.008939 0.000064 0.000030 0.000060 6 H -0.001165 0.000086 -0.000529 0.000001 0.000000 -0.000004 7 H 0.000023 0.000001 0.000025 0.000000 0.000000 -0.000001 8 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 9 H -0.000021 -0.000000 0.000003 0.000000 -0.000000 0.000000 10 H 0.000012 0.000000 -0.000001 -0.000000 0.000000 -0.000000 11 Br -0.000056 -0.000005 0.000004 0.000003 0.000001 0.000006 12 O 0.002817 -0.000308 -0.005087 -0.000029 0.000007 -0.000860 13 C -0.098357 0.018489 -0.169573 -0.009689 0.012930 0.002989 14 C 0.063742 -0.037292 0.327818 0.019267 0.033595 0.020158 15 C -0.019920 0.053628 -0.545968 0.015775 0.126096 0.402307 16 C 0.041826 -0.055182 -0.535474 0.087912 -0.187848 -0.090382 17 C -0.127495 0.397250 1.070966 -0.292627 -0.071428 0.000586 18 C 0.476112 -0.010054 -0.820496 0.137817 0.009986 -0.005010 19 H 0.547563 -0.006591 0.002131 0.000176 0.000035 0.000116 20 H -0.006591 0.556557 -0.035416 0.007115 0.000121 -0.000468 21 C 0.002131 -0.035416 5.860611 0.316238 0.418001 0.000421 22 O 0.000176 0.007115 0.316238 8.330089 -0.076518 0.000434 23 H 0.000035 0.000121 0.418001 -0.076518 0.637863 0.008410 24 H 0.000116 -0.000468 0.000421 0.000434 0.008410 0.561600 25 H -0.000450 0.000115 0.001008 -0.000006 0.000034 -0.006785 25 1 C -0.000004 2 O 0.000007 3 C 0.000744 4 O 0.000050 5 C -0.000705 6 H 0.000077 7 H 0.000040 8 H -0.000000 9 H -0.000001 10 H 0.000000 11 Br -0.000005 12 O 0.010257 13 C -0.123994 14 C 0.474865 15 C -0.052842 16 C 0.023075 17 C -0.019021 18 C 0.035578 19 H -0.000450 20 H 0.000115 21 C 0.001008 22 O -0.000006 23 H 0.000034 24 H -0.006785 25 H 0.559972 Mulliken charges: 1 1 C -0.100104 2 O -0.334793 3 C 0.650963 4 O -0.473290 5 C -0.450904 6 H 0.226539 7 H 0.203912 8 H 0.146094 9 H 0.150832 10 H 0.149645 11 Br -0.568007 12 O -0.484545 13 C 0.336559 14 C -0.521635 15 C -0.532734 16 C 0.626694 17 C -0.626104 18 C 0.478812 19 H 0.120464 20 H 0.110614 21 C 0.133881 22 O -0.536070 23 H 0.088664 24 H 0.106521 25 H 0.097991 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.346468 2 O -0.334793 3 C 0.650963 4 O -0.473290 5 C -0.020453 11 Br -0.568007 12 O -0.484545 13 C 0.336559 14 C -0.423643 15 C -0.426213 16 C 0.626694 17 C -0.515490 18 C 0.599276 21 C 0.222545 22 O -0.536070 APT charges: 1 1 C -1.232401 2 O -0.068881 3 C 0.532262 4 O -0.434044 5 C -0.824491 6 H 0.252075 7 H 0.546825 8 H 0.752045 9 H 0.190647 10 H 0.473252 11 Br -0.537762 12 O -0.539403 13 C -0.222908 14 C -0.609907 15 C -1.032101 16 C 0.814009 17 C -0.273101 18 C -0.784112 19 H 0.092311 20 H 0.488613 21 C -0.523225 22 O -0.134904 23 H 0.749383 24 H 0.862633 25 H 0.463186 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.183544 2 O -0.068881 3 C 0.532262 4 O -0.434044 5 C -0.025591 11 Br -0.537762 12 O -0.539403 13 C -0.222908 14 C -0.146722 15 C -0.169468 16 C 0.814009 17 C 0.215512 18 C -0.691802 21 C 0.226158 22 O -0.134904 Electronic spatial extent (au): = 6579.1055 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1279 Y= 5.2880 Z= 3.0655 Tot= 6.1136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -177.5731 YY= -108.7464 ZZ= -112.5631 XY= -7.5974 XZ= 19.5056 YZ= -4.5256 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6123 YY= 24.2145 ZZ= 20.3978 XY= -7.5974 XZ= 19.5056 YZ= -4.5256 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -264.8648 YYY= 12.1609 ZZZ= 14.8823 XYY= -53.2459 XXY= 132.9552 XXZ= 109.9181 XZZ= -51.2349 YZZ= -5.1484 YYZ= -7.7273 XYZ= -10.0666 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8532.7629 YYYY= -1000.5699 ZZZZ= -660.0324 XXXY= 296.3664 XXXZ= 744.8181 YYYX= -17.7229 YYYZ= -35.1986 ZZZX= 16.9530 ZZZY= 2.8612 XXYY= -1376.4092 XXZZ= -1334.4760 YYZZ= -291.5471 XXYZ= -121.1878 YYXZ= 38.0188 ZZXY= 64.9462 N-N= 1.218115629645D+03 E-N=-1.021983806031D+04 KE= 3.257021116071D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 443.428 13.577 233.546 -21.323 48.011 263.534 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 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 -0.001987296 0.000269154 -0.007867796 2 8 0.007017011 -0.000373549 0.008211854 3 6 -0.010040152 0.000991940 -0.002860907 4 8 0.004092173 -0.001004557 0.000169689 5 6 0.000943997 0.009109984 0.000804696 6 1 0.000162576 -0.000287461 0.000727050 7 1 -0.000376380 -0.000798380 0.000405223 8 1 0.001240011 0.000037830 -0.000136199 9 1 -0.000888230 -0.000292151 0.000400255 10 1 -0.000760243 0.000230188 0.000306922 11 35 0.000476727 -0.003705418 0.000120814 12 8 -0.005097698 -0.007463125 -0.002361564 13 6 0.008170482 0.005570944 0.002701229 14 6 -0.001253139 -0.002909455 -0.001240416 15 6 0.000629242 0.002654624 0.001107360 16 6 -0.000232475 -0.002966628 -0.001335115 17 6 0.001547939 0.001486227 0.000429534 18 6 -0.002581514 -0.000869203 -0.000632288 19 1 0.000538538 -0.000006492 0.000668940 20 1 -0.000356913 -0.000945730 -0.000400785 21 6 -0.007376448 0.006035477 0.003455277 22 8 0.004795906 -0.002361883 -0.001455533 23 1 0.001204486 -0.002420828 -0.001264631 24 1 -0.000235022 -0.000807160 -0.000347489 25 1 0.000366422 0.000825653 0.000393880 ------------------------------------------------------------------- Cartesian Forces: Max 0.010040152 RMS 0.003257482 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007301636 RMS 0.001612278 Search for a saddle point. Step number 1 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02742 0.00135 0.00305 0.00735 0.00876 Eigenvalues --- 0.01039 0.01310 0.01401 0.01806 0.01895 Eigenvalues --- 0.01950 0.02102 0.02152 0.02727 0.02872 Eigenvalues --- 0.03580 0.03584 0.04215 0.04689 0.05539 Eigenvalues --- 0.05690 0.06521 0.06962 0.07582 0.07863 Eigenvalues --- 0.08196 0.08364 0.10408 0.10858 0.11115 Eigenvalues --- 0.11600 0.12401 0.12789 0.13715 0.14423 Eigenvalues --- 0.17266 0.18154 0.18480 0.18724 0.19319 Eigenvalues --- 0.19746 0.19786 0.21674 0.23454 0.24968 Eigenvalues --- 0.25318 0.28973 0.31359 0.31895 0.33070 Eigenvalues --- 0.33421 0.33543 0.34289 0.34848 0.35624 Eigenvalues --- 0.35749 0.35831 0.36234 0.37161 0.38567 Eigenvalues --- 0.38894 0.40347 0.42272 0.42805 0.45177 Eigenvalues --- 0.50553 0.55466 0.75520 0.83191 Eigenvectors required to have negative eigenvalues: R11 R10 D7 D10 D11 1 -0.64439 0.53655 0.23713 -0.22973 0.19691 D6 A19 A18 A16 A17 1 -0.18951 0.14238 -0.13221 -0.12838 0.11502 RFO step: Lambda0=1.187980522D-03 Lambda=-1.31146072D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06253190 RMS(Int)= 0.00112778 Iteration 2 RMS(Cart)= 0.00205828 RMS(Int)= 0.00035785 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00035785 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69977 0.00730 0.00000 0.02466 0.02466 2.72443 R2 2.05656 -0.00116 0.00000 -0.00425 -0.00425 2.05231 R3 2.06160 -0.00079 0.00000 -0.00345 -0.00345 2.05815 R4 2.06169 -0.00065 0.00000 -0.00338 -0.00338 2.05831 R5 2.55110 -0.00457 0.00000 -0.02305 -0.02305 2.52805 R6 2.28319 0.00338 0.00000 0.00697 0.00697 2.29016 R7 2.80222 0.00170 0.00000 0.00605 0.00605 2.80827 R8 2.02517 0.00053 0.00000 0.00036 0.00036 2.02553 R9 2.02257 0.00050 0.00000 0.00226 0.00226 2.02483 R10 4.66680 0.00370 0.00000 -0.09269 -0.09269 4.57411 R11 3.80429 -0.00419 0.00000 0.11675 0.11675 3.92105 R12 2.44991 0.00645 0.00000 0.00585 0.00585 2.45576 R13 2.69580 -0.00139 0.00000 -0.00220 -0.00220 2.69360 R14 2.70036 -0.00171 0.00000 -0.00146 -0.00146 2.69890 R15 2.59912 0.00042 0.00000 0.00173 0.00173 2.60085 R16 2.04792 -0.00006 0.00000 -0.00009 -0.00009 2.04783 R17 2.65967 -0.00001 0.00000 0.00167 0.00166 2.66133 R18 2.05477 -0.00082 0.00000 -0.00255 -0.00255 2.05222 R19 2.66224 -0.00029 0.00000 -0.00024 -0.00024 2.66200 R20 2.73582 -0.00006 0.00000 -0.00257 -0.00257 2.73325 R21 2.59921 0.00002 0.00000 0.00028 0.00029 2.59949 R22 2.04918 -0.00002 0.00000 -0.00040 -0.00040 2.04878 R23 2.04570 -0.00021 0.00000 -0.00054 -0.00054 2.04516 R24 2.31324 0.00524 0.00000 0.01014 0.01014 2.32338 R25 2.10653 -0.00297 0.00000 -0.01252 -0.01252 2.09401 A1 1.84316 0.00051 0.00000 -0.00300 -0.00302 1.84015 A2 1.93170 -0.00018 0.00000 -0.00733 -0.00734 1.92436 A3 1.92856 -0.00005 0.00000 -0.00480 -0.00481 1.92375 A4 1.92883 -0.00048 0.00000 0.00070 0.00067 1.92951 A5 1.92777 -0.00042 0.00000 0.00177 0.00176 1.92952 A6 1.90353 0.00059 0.00000 0.01203 0.01202 1.91555 A7 2.00727 0.00605 0.00000 0.01905 0.01905 2.02632 A8 2.15606 0.00279 0.00000 0.01308 0.01299 2.16906 A9 1.94117 -0.00040 0.00000 0.00181 0.00172 1.94289 A10 2.18535 -0.00238 0.00000 -0.01408 -0.01417 2.17118 A11 2.06740 0.00079 0.00000 0.00485 0.00250 2.06990 A12 2.10168 -0.00043 0.00000 0.00029 -0.00188 2.09980 A13 1.63544 -0.00035 0.00000 0.02982 0.02975 1.66520 A14 1.59930 -0.00018 0.00000 -0.04847 -0.04838 1.55092 A15 2.11400 -0.00036 0.00000 -0.00676 -0.00876 2.10524 A16 1.55194 -0.00046 0.00000 0.03002 0.02994 1.58188 A17 1.62150 -0.00002 0.00000 -0.03500 -0.03487 1.58663 A18 1.53938 0.00025 0.00000 0.04608 0.04605 1.58543 A19 1.48025 0.00066 0.00000 -0.02359 -0.02351 1.45674 A20 2.12677 -0.00218 0.00000 -0.01161 -0.01161 2.11516 A21 2.07899 -0.00016 0.00000 0.00662 0.00661 2.08560 A22 2.16244 -0.00124 0.00000 -0.00833 -0.00833 2.15411 A23 2.04168 0.00140 0.00000 0.00173 0.00173 2.04341 A24 2.11347 -0.00040 0.00000 -0.00041 -0.00041 2.11306 A25 2.05146 0.00121 0.00000 0.00859 0.00859 2.06005 A26 2.11826 -0.00081 0.00000 -0.00818 -0.00818 2.11008 A27 2.12116 -0.00095 0.00000 -0.00262 -0.00262 2.11854 A28 2.08887 0.00007 0.00000 -0.00119 -0.00119 2.08768 A29 2.07314 0.00088 0.00000 0.00381 0.00381 2.07695 A30 2.05704 0.00099 0.00000 0.00346 0.00346 2.06050 A31 2.09066 -0.00084 0.00000 -0.00333 -0.00333 2.08732 A32 2.13547 -0.00015 0.00000 -0.00011 -0.00011 2.13536 A33 2.12115 -0.00071 0.00000 -0.00340 -0.00339 2.11775 A34 2.06224 0.00147 0.00000 0.00991 0.00990 2.07215 A35 2.09974 -0.00076 0.00000 -0.00648 -0.00649 2.09326 A36 2.11183 -0.00032 0.00000 0.00126 0.00125 2.11308 A37 2.06900 0.00072 0.00000 0.00423 0.00421 2.07321 A38 2.10177 -0.00038 0.00000 -0.00517 -0.00519 2.09658 A39 2.21968 -0.00299 0.00000 -0.01333 -0.01333 2.20635 A40 1.98407 0.00180 0.00000 0.01211 0.01211 1.99618 A41 2.07943 0.00119 0.00000 0.00122 0.00122 2.08065 A42 3.23474 -0.00052 0.00000 -0.01865 -0.01863 3.21611 A43 3.05482 0.00073 0.00000 0.01524 0.01524 3.07005 D1 3.14134 0.00002 0.00000 0.00025 0.00024 3.14158 D2 -1.05399 -0.00035 0.00000 -0.00463 -0.00462 -1.05861 D3 1.05644 0.00024 0.00000 0.00245 0.00245 1.05888 D4 0.03257 -0.00049 0.00000 -0.03228 -0.03247 0.00010 D5 3.13850 -0.00030 0.00000 -0.00846 -0.00828 3.13022 D6 3.14060 -0.00023 0.00000 0.07090 0.07091 -3.07167 D7 -0.01608 0.00037 0.00000 -0.05090 -0.05077 -0.06685 D8 1.55621 0.00043 0.00000 0.02015 0.02016 1.57638 D9 -1.49860 -0.00030 0.00000 0.00491 0.00493 -1.49367 D10 -0.03738 0.00009 0.00000 0.09588 0.09580 0.05842 D11 3.08912 0.00070 0.00000 -0.02592 -0.02588 3.06324 D12 -1.62177 0.00075 0.00000 0.04513 0.04506 -1.57671 D13 1.60660 0.00002 0.00000 0.02989 0.02982 1.63642 D14 -1.75332 -0.00090 0.00000 -0.06260 -0.06278 -1.81610 D15 0.31665 -0.00012 0.00000 -0.06339 -0.06303 0.25361 D16 2.42853 -0.00047 0.00000 -0.06766 -0.06784 2.36070 D17 -2.63482 -0.00072 0.00000 -0.00398 -0.00398 -2.63879 D18 0.52057 -0.00080 0.00000 -0.00532 -0.00532 0.51525 D19 -3.13348 0.00004 0.00000 0.00100 0.00099 -3.13249 D20 0.00921 0.00001 0.00000 0.00027 0.00026 0.00948 D21 -0.00473 0.00009 0.00000 0.00217 0.00217 -0.00256 D22 3.13796 0.00006 0.00000 0.00144 0.00144 3.13940 D23 3.13718 -0.00001 0.00000 -0.00059 -0.00059 3.13658 D24 0.03212 -0.00027 0.00000 -0.01042 -0.01045 0.02167 D25 0.00910 -0.00007 0.00000 -0.00195 -0.00194 0.00716 D26 -3.09596 -0.00033 0.00000 -0.01178 -0.01180 -3.10775 D27 -0.00368 -0.00006 0.00000 -0.00089 -0.00089 -0.00457 D28 -3.13992 -0.00002 0.00000 -0.00032 -0.00032 -3.14024 D29 3.13677 -0.00002 0.00000 -0.00013 -0.00013 3.13664 D30 0.00053 0.00002 0.00000 0.00044 0.00044 0.00097 D31 0.00777 0.00001 0.00000 -0.00065 -0.00064 0.00713 D32 -3.14037 0.00006 0.00000 0.00204 0.00204 -3.13833 D33 -3.13913 -0.00004 0.00000 -0.00122 -0.00123 -3.14035 D34 -0.00408 0.00001 0.00000 0.00146 0.00146 -0.00262 D35 -0.00333 0.00001 0.00000 0.00085 0.00085 -0.00248 D36 3.12742 0.00011 0.00000 0.00348 0.00348 3.13090 D37 -3.13819 -0.00004 0.00000 -0.00190 -0.00190 -3.14010 D38 -0.00744 0.00005 0.00000 0.00073 0.00073 -0.00671 D39 -3.13874 -0.00007 0.00000 -0.00453 -0.00453 3.13992 D40 0.00232 -0.00005 0.00000 -0.00407 -0.00407 -0.00175 D41 -0.00400 -0.00001 0.00000 -0.00171 -0.00171 -0.00571 D42 3.13706 0.00001 0.00000 -0.00125 -0.00125 3.13581 D43 -0.00518 0.00002 0.00000 0.00048 0.00048 -0.00470 D44 3.09920 0.00032 0.00000 0.01069 0.01066 3.10986 D45 -3.13570 -0.00008 0.00000 -0.00231 -0.00229 -3.13799 D46 -0.03132 0.00021 0.00000 0.00791 0.00789 -0.02343 Item Value Threshold Converged? Maximum Force 0.007302 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.211421 0.001800 NO RMS Displacement 0.062737 0.001200 NO Predicted change in Energy=-5.543160D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060253 0.023532 0.007411 2 8 0 0.001817 -0.019384 1.447140 3 6 0 1.227344 -0.022348 1.983558 4 8 0 2.254018 0.008352 1.340361 5 6 0 1.167247 -0.052191 3.468113 6 1 0 2.084114 0.008365 4.020001 7 1 0 0.222798 -0.006305 3.972112 8 1 0 -1.118540 0.019441 -0.236484 9 1 0 0.414125 0.931006 -0.363607 10 1 0 0.433347 -0.849781 -0.416924 11 35 0 1.186567 -2.465879 3.648763 12 8 0 0.996253 2.015670 3.461477 13 6 0 2.003214 2.775240 3.774315 14 6 0 1.763383 4.055108 4.354112 15 6 0 2.805254 4.890115 4.688027 16 6 0 4.145149 4.511985 4.475781 17 6 0 4.394441 3.250643 3.900262 18 6 0 3.365263 2.405576 3.555430 19 1 0 3.578050 1.453204 3.087473 20 1 0 5.421650 2.952718 3.722782 21 6 0 5.210183 5.418313 4.844927 22 8 0 6.416446 5.217339 4.717809 23 1 0 4.864581 6.376461 5.281274 24 1 0 2.595484 5.859784 5.129739 25 1 0 0.735362 4.352209 4.525081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441705 0.000000 3 C 2.359061 1.337785 0.000000 4 O 2.670737 2.254901 1.211901 0.000000 5 C 3.672731 2.333160 1.486071 2.389993 0.000000 6 H 4.549662 3.310037 2.209547 2.685021 1.071864 7 H 3.974904 2.534657 2.227940 3.324482 1.071496 8 H 1.086036 2.022696 3.230094 3.722998 4.353619 9 H 1.089127 2.086155 2.660713 2.672079 4.026903 10 H 1.089209 2.085788 2.660337 2.671945 4.033395 11 Br 4.583795 3.498016 2.957265 3.548238 2.420516 12 O 4.124971 3.031155 2.528075 3.179691 2.074929 13 C 5.100918 4.151055 3.411053 3.693603 2.964281 14 C 6.202666 5.306136 4.746842 5.069482 4.243851 15 C 7.335047 6.516577 5.825481 5.944942 5.347676 16 C 7.602496 6.846398 5.940112 5.804304 5.542111 17 C 6.738905 6.000502 4.941328 4.652629 4.637914 18 C 5.476928 4.651676 3.596706 3.447910 3.298411 19 H 4.976745 4.201029 2.986921 2.625463 2.867590 20 H 7.241228 6.586845 5.428455 4.937521 5.214813 21 C 8.960062 8.260785 7.324699 7.091443 6.940270 22 O 9.545213 8.903257 7.864936 7.474390 7.542132 23 H 9.613913 8.902465 8.065306 7.930866 7.634487 24 H 8.206888 7.406298 6.809532 6.979630 6.304943 25 H 6.307122 5.396539 5.083122 5.596236 4.549994 6 7 8 9 10 6 H 0.000000 7 H 1.861989 0.000000 8 H 5.326799 4.417254 0.000000 9 H 4.780811 4.440002 1.787785 0.000000 10 H 4.811211 4.474307 1.787865 1.781689 0.000000 11 Br 2.658062 2.661373 5.156111 5.313625 4.439474 12 O 2.350460 2.224267 4.704487 4.018288 4.854860 13 C 2.778939 3.308473 5.781547 4.800917 5.759492 14 C 4.073159 4.360551 6.757637 5.816991 6.970633 15 C 4.979736 5.581804 7.960554 6.849163 8.039457 16 C 4.973750 6.004453 8.372265 7.082628 8.152581 17 C 3.983003 5.292965 7.612247 6.277278 7.151353 18 C 2.757497 3.983200 6.338513 5.122736 5.913805 19 H 2.277941 3.764368 5.929783 4.710952 5.241536 20 H 4.460572 5.987157 8.188651 6.772090 7.515274 21 C 6.302408 7.420397 9.747886 8.382536 9.475982 22 O 6.810979 8.136571 10.408610 8.956634 9.948513 23 H 7.062184 7.999985 10.327395 9.017994 10.213906 24 H 5.977635 6.432786 8.757849 7.695974 8.969870 25 H 4.576376 4.423250 6.699428 5.975541 7.181597 11 12 13 14 15 11 Br 0.000000 12 O 4.489497 0.000000 13 C 5.305846 1.299533 0.000000 14 C 6.584338 2.354696 1.425393 0.000000 15 C 7.603345 3.611003 2.439432 1.376310 0.000000 16 C 7.624156 4.144387 2.845386 2.428240 1.408315 17 C 6.559904 3.642167 2.441278 2.788479 2.415359 18 C 5.337275 2.402721 1.428195 2.434105 2.787350 19 H 4.625306 2.668693 2.167865 3.415742 3.869281 20 H 6.877689 4.531058 3.423428 3.872565 3.395693 21 C 8.932008 5.590091 4.291467 3.738938 2.467245 22 O 9.355551 6.419310 5.131339 4.809787 3.626110 23 H 9.714930 6.106727 4.840159 3.983182 2.608064 24 H 8.572923 4.485293 3.420872 2.133271 1.085989 25 H 6.888966 2.580452 2.158224 1.083664 2.144842 16 17 18 19 20 16 C 0.000000 17 C 1.408670 0.000000 18 C 2.427390 1.375592 0.000000 19 H 3.406632 2.134926 1.082254 0.000000 20 H 2.151226 1.084166 2.134502 2.459883 0.000000 21 C 1.446373 2.501323 3.760733 4.634068 2.717183 22 O 2.390584 2.936797 4.308926 4.988306 2.666121 23 H 2.154686 3.449487 4.581966 5.541334 3.802793 24 H 2.155385 3.399335 3.873314 4.955222 4.291593 25 H 3.413885 3.872042 3.412622 4.307182 4.956164 21 22 23 24 25 21 C 0.000000 22 O 1.229479 0.000000 23 H 1.108101 2.017261 0.000000 24 H 2.666958 3.896430 2.332106 0.000000 25 H 4.611171 5.749809 4.660459 2.469504 0.000000 Stoichiometry C10H10BrO4(1-) Framework group C1[X(C10H10BrO4)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.802861 2.912253 -0.859456 2 8 0 -2.454560 1.848788 0.049524 3 6 0 -1.746767 0.839155 -0.469456 4 8 0 -1.395405 0.776404 -1.627606 5 6 0 -1.433944 -0.186366 0.559551 6 1 0 -0.814106 -1.016514 0.284691 7 1 0 -1.716054 -0.030656 1.581447 8 1 0 -3.365562 3.626923 -0.266086 9 1 0 -1.902485 3.374323 -1.261964 10 1 0 -3.414178 2.526171 -1.674077 11 35 0 -3.423649 -1.509975 0.174805 12 8 0 0.234416 0.923257 1.098664 13 6 0 1.429512 0.558150 0.741975 14 6 0 2.543052 0.904236 1.561730 15 6 0 3.823676 0.543437 1.209514 16 6 0 4.082998 -0.184235 0.031976 17 6 0 2.990660 -0.529089 -0.787916 18 6 0 1.704810 -0.172120 -0.454126 19 1 0 0.883377 -0.421711 -1.113084 20 1 0 3.179016 -1.080538 -1.702161 21 6 0 5.443621 -0.546626 -0.298742 22 8 0 5.810918 -1.178043 -1.287693 23 1 0 6.199513 -0.203548 0.435296 24 1 0 4.654698 0.818398 1.852298 25 1 0 2.352009 1.460267 2.472037 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7903255 0.1673164 0.1541983 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 523 symmetry adapted cartesian basis functions of A symmetry. There are 491 symmetry adapted basis functions of A symmetry. 491 basis functions, 768 primitive gaussians, 523 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1217.8109861500 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 25. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 491 RedAO= T EigKep= 1.05D-06 NBF= 491 NBsUse= 491 1.00D-06 EigRej= -1.00D+00 NBFU= 491 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261988/Gau-980107.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 0.024271 -0.001115 -0.001736 Ang= 2.79 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15228027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1311 333. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 457. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1890 256. Error on total polarization charges = 0.02614 SCF Done: E(RB3LYP) = -3262.48176898 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000074533 0.000025998 -0.000335045 2 8 -0.000180729 0.000055471 0.000022489 3 6 0.000081982 0.000028237 0.000001569 4 8 0.000111067 -0.000142015 -0.000010260 5 6 -0.000009189 0.000781232 0.000271519 6 1 0.000053089 -0.000045912 0.000063815 7 1 -0.000077728 -0.000225393 0.000091935 8 1 -0.000015649 -0.000001473 -0.000006877 9 1 -0.000029096 0.000021852 0.000003892 10 1 0.000009385 -0.000027686 -0.000001013 11 35 0.000016673 -0.000088064 -0.000021625 12 8 -0.000075216 -0.000533598 -0.000264081 13 6 0.000276645 0.000110278 0.000220864 14 6 -0.000056291 -0.000061279 -0.000036871 15 6 0.000020679 0.000000010 0.000026240 16 6 -0.000033461 -0.000032533 -0.000020029 17 6 0.000042799 0.000018058 -0.000009538 18 6 -0.000060560 0.000030142 -0.000046600 19 1 0.000026882 0.000042359 0.000039615 20 1 -0.000010422 -0.000022815 -0.000005931 21 6 -0.000102870 -0.000009277 0.000015192 22 8 0.000126903 -0.000009170 -0.000016799 23 1 -0.000001052 0.000066969 0.000027451 24 1 -0.000014572 0.000000646 -0.000010191 25 1 -0.000024734 0.000017963 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781232 RMS 0.000142429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404495 RMS 0.000097514 Search for a saddle point. Step number 2 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02678 0.00130 0.00305 0.00731 0.00876 Eigenvalues --- 0.01042 0.01310 0.01402 0.01805 0.01894 Eigenvalues --- 0.01950 0.02102 0.02152 0.02727 0.02872 Eigenvalues --- 0.03579 0.03587 0.04213 0.04685 0.05521 Eigenvalues --- 0.05706 0.06520 0.06956 0.07582 0.07852 Eigenvalues --- 0.08195 0.08364 0.10409 0.10859 0.11112 Eigenvalues --- 0.11599 0.12401 0.12783 0.13718 0.14422 Eigenvalues --- 0.17266 0.18154 0.18479 0.18725 0.19318 Eigenvalues --- 0.19745 0.19782 0.21675 0.23462 0.24965 Eigenvalues --- 0.25316 0.28975 0.31357 0.31899 0.33070 Eigenvalues --- 0.33422 0.33544 0.34289 0.34848 0.35624 Eigenvalues --- 0.35749 0.35834 0.36237 0.37156 0.38567 Eigenvalues --- 0.38894 0.40348 0.42272 0.42805 0.45184 Eigenvalues --- 0.50553 0.55465 0.75519 0.83192 Eigenvectors required to have negative eigenvalues: R11 R10 D7 D10 D11 1 0.63926 -0.54227 -0.23481 0.23041 -0.19434 D6 A19 A18 A16 A14 1 0.18994 -0.14085 0.13119 0.12968 -0.11634 RFO step: Lambda0=5.797496484D-06 Lambda=-1.44761521D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02063502 RMS(Int)= 0.00011151 Iteration 2 RMS(Cart)= 0.00039772 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72443 0.00034 0.00000 0.00112 0.00112 2.72555 R2 2.05231 0.00002 0.00000 0.00005 0.00005 2.05236 R3 2.05815 0.00000 0.00000 0.00005 0.00005 2.05820 R4 2.05831 0.00002 0.00000 -0.00005 -0.00005 2.05826 R5 2.52805 0.00040 0.00000 0.00085 0.00085 2.52890 R6 2.29016 0.00009 0.00000 0.00008 0.00008 2.29024 R7 2.80827 0.00031 0.00000 0.00073 0.00073 2.80900 R8 2.02553 0.00008 0.00000 0.00038 0.00038 2.02591 R9 2.02483 0.00010 0.00000 0.00030 0.00030 2.02513 R10 4.57411 0.00009 0.00000 -0.00942 -0.00942 4.56470 R11 3.92105 -0.00040 0.00000 0.00493 0.00493 3.92598 R12 2.45576 0.00029 0.00000 0.00034 0.00034 2.45610 R13 2.69360 -0.00004 0.00000 -0.00026 -0.00026 2.69334 R14 2.69890 -0.00002 0.00000 0.00002 0.00002 2.69891 R15 2.60085 0.00002 0.00000 0.00023 0.00023 2.60108 R16 2.04783 0.00003 0.00000 0.00009 0.00009 2.04792 R17 2.66133 0.00001 0.00000 0.00001 0.00001 2.66134 R18 2.05222 -0.00000 0.00000 0.00001 0.00001 2.05223 R19 2.66200 0.00001 0.00000 0.00022 0.00022 2.66223 R20 2.73325 0.00006 0.00000 0.00016 0.00016 2.73341 R21 2.59949 0.00002 0.00000 -0.00001 -0.00001 2.59948 R22 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R23 2.04516 -0.00005 0.00000 0.00017 0.00017 2.04533 R24 2.32338 0.00013 0.00000 0.00019 0.00019 2.32356 R25 2.09401 0.00007 0.00000 0.00022 0.00022 2.09423 A1 1.84015 -0.00001 0.00000 -0.00035 -0.00035 1.83980 A2 1.92436 -0.00000 0.00000 -0.00037 -0.00037 1.92398 A3 1.92375 -0.00001 0.00000 0.00006 0.00006 1.92381 A4 1.92951 -0.00002 0.00000 -0.00018 -0.00018 1.92933 A5 1.92952 0.00000 0.00000 0.00025 0.00025 1.92978 A6 1.91555 0.00003 0.00000 0.00054 0.00054 1.91609 A7 2.02632 0.00032 0.00000 0.00069 0.00069 2.02701 A8 2.16906 0.00001 0.00000 0.00006 0.00005 2.16911 A9 1.94289 0.00010 0.00000 0.00037 0.00037 1.94326 A10 2.17118 -0.00011 0.00000 -0.00041 -0.00041 2.17077 A11 2.06990 0.00006 0.00000 -0.00122 -0.00123 2.06866 A12 2.09980 -0.00001 0.00000 0.00076 0.00076 2.10056 A13 1.66520 -0.00006 0.00000 0.00087 0.00087 1.66607 A14 1.55092 -0.00005 0.00000 -0.00434 -0.00434 1.54658 A15 2.10524 -0.00003 0.00000 -0.00028 -0.00028 2.10496 A16 1.58188 -0.00002 0.00000 0.00348 0.00348 1.58536 A17 1.58663 0.00006 0.00000 -0.00224 -0.00224 1.58439 A18 1.58543 -0.00005 0.00000 0.00104 0.00104 1.58647 A19 1.45674 0.00012 0.00000 0.00121 0.00121 1.45795 A20 2.11516 0.00033 0.00000 -0.00326 -0.00326 2.11190 A21 2.08560 -0.00018 0.00000 0.00128 0.00128 2.08688 A22 2.15411 0.00017 0.00000 -0.00143 -0.00143 2.15268 A23 2.04341 0.00000 0.00000 0.00013 0.00013 2.04353 A24 2.11306 0.00000 0.00000 -0.00016 -0.00016 2.11290 A25 2.06005 0.00001 0.00000 0.00023 0.00023 2.06028 A26 2.11008 -0.00001 0.00000 -0.00007 -0.00007 2.11000 A27 2.11854 0.00001 0.00000 -0.00000 -0.00000 2.11854 A28 2.08768 -0.00002 0.00000 0.00002 0.00002 2.08770 A29 2.07695 0.00001 0.00000 -0.00002 -0.00002 2.07693 A30 2.06050 -0.00001 0.00000 0.00021 0.00021 2.06071 A31 2.08732 -0.00000 0.00000 -0.00020 -0.00020 2.08712 A32 2.13536 0.00001 0.00000 -0.00001 -0.00001 2.13535 A33 2.11775 -0.00001 0.00000 -0.00040 -0.00040 2.11735 A34 2.07215 0.00003 0.00000 0.00031 0.00031 2.07246 A35 2.09326 -0.00002 0.00000 0.00009 0.00009 2.09335 A36 2.11308 0.00001 0.00000 0.00023 0.00023 2.11331 A37 2.07321 0.00003 0.00000 -0.00067 -0.00067 2.07254 A38 2.09658 -0.00004 0.00000 0.00046 0.00046 2.09704 A39 2.20635 -0.00000 0.00000 -0.00005 -0.00005 2.20630 A40 1.99618 0.00003 0.00000 0.00022 0.00022 1.99640 A41 2.08065 -0.00002 0.00000 -0.00017 -0.00017 2.08048 A42 3.21611 -0.00011 0.00000 -0.00347 -0.00347 3.21265 A43 3.07005 0.00001 0.00000 0.00059 0.00058 3.07064 D1 3.14158 -0.00001 0.00000 -0.00666 -0.00666 3.13492 D2 -1.05861 -0.00004 0.00000 -0.00727 -0.00727 -1.06588 D3 1.05888 -0.00001 0.00000 -0.00680 -0.00680 1.05209 D4 0.00010 -0.00004 0.00000 -0.00217 -0.00217 -0.00206 D5 3.13022 -0.00002 0.00000 -0.00025 -0.00025 3.12997 D6 -3.07167 -0.00002 0.00000 0.00961 0.00961 -3.06206 D7 -0.06685 0.00012 0.00000 0.00347 0.00347 -0.06339 D8 1.57638 0.00003 0.00000 0.00530 0.00530 1.58168 D9 -1.49367 0.00002 0.00000 0.00472 0.00472 -1.48896 D10 0.05842 -0.00000 0.00000 0.01154 0.01154 0.06996 D11 3.06324 0.00014 0.00000 0.00540 0.00540 3.06864 D12 -1.57671 0.00005 0.00000 0.00723 0.00723 -1.56948 D13 1.63642 0.00004 0.00000 0.00664 0.00664 1.64307 D14 -1.81610 -0.00009 0.00000 -0.02533 -0.02533 -1.84143 D15 0.25361 -0.00003 0.00000 -0.02655 -0.02655 0.22706 D16 2.36070 -0.00008 0.00000 -0.02662 -0.02662 2.33408 D17 -2.63879 0.00002 0.00000 0.03791 0.03791 -2.60088 D18 0.51525 0.00006 0.00000 0.04048 0.04048 0.55573 D19 -3.13249 0.00003 0.00000 0.00369 0.00369 -3.12880 D20 0.00948 0.00002 0.00000 0.00268 0.00268 0.01215 D21 -0.00256 -0.00001 0.00000 0.00127 0.00127 -0.00130 D22 3.13940 -0.00001 0.00000 0.00026 0.00025 3.13965 D23 3.13658 -0.00004 0.00000 -0.00377 -0.00377 3.13282 D24 0.02167 -0.00003 0.00000 -0.00467 -0.00466 0.01701 D25 0.00716 0.00000 0.00000 -0.00126 -0.00126 0.00590 D26 -3.10775 0.00001 0.00000 -0.00216 -0.00216 -3.10991 D27 -0.00457 0.00001 0.00000 -0.00048 -0.00048 -0.00505 D28 -3.14024 -0.00000 0.00000 -0.00081 -0.00081 -3.14105 D29 3.13664 0.00002 0.00000 0.00057 0.00057 3.13721 D30 0.00097 0.00000 0.00000 0.00023 0.00024 0.00121 D31 0.00713 -0.00001 0.00000 -0.00036 -0.00036 0.00677 D32 -3.13833 -0.00001 0.00000 -0.00054 -0.00054 -3.13887 D33 -3.14035 0.00001 0.00000 -0.00003 -0.00003 -3.14039 D34 -0.00262 0.00000 0.00000 -0.00021 -0.00021 -0.00283 D35 -0.00248 0.00000 0.00000 0.00037 0.00037 -0.00211 D36 3.13090 -0.00000 0.00000 0.00028 0.00028 3.13118 D37 -3.14010 0.00000 0.00000 0.00055 0.00055 -3.13955 D38 -0.00671 0.00000 0.00000 0.00046 0.00046 -0.00625 D39 3.13992 0.00001 0.00000 0.00068 0.00068 3.14059 D40 -0.00175 -0.00000 0.00000 0.00042 0.00042 -0.00133 D41 -0.00571 0.00001 0.00000 0.00050 0.00050 -0.00522 D42 3.13581 -0.00001 0.00000 0.00024 0.00024 3.13604 D43 -0.00470 0.00000 0.00000 0.00047 0.00047 -0.00423 D44 3.10986 0.00000 0.00000 0.00136 0.00136 3.11122 D45 -3.13799 0.00000 0.00000 0.00056 0.00056 -3.13743 D46 -0.02343 0.00000 0.00000 0.00145 0.00145 -0.02198 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.071417 0.001800 NO RMS Displacement 0.020622 0.001200 NO Predicted change in Energy=-4.380370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065694 0.006457 0.004989 2 8 0 -0.002270 -0.021387 1.445624 3 6 0 1.223864 -0.029907 1.981716 4 8 0 2.250523 -0.017910 1.337793 5 6 0 1.164796 -0.042714 3.466946 6 1 0 2.082881 0.024445 4.016428 7 1 0 0.221291 0.014395 3.971899 8 1 0 -1.124341 0.002552 -0.237459 9 1 0 0.410233 0.909139 -0.375679 10 1 0 0.425292 -0.872481 -0.410613 11 35 0 1.174308 -2.449118 3.676545 12 8 0 1.003610 2.028198 3.428047 13 6 0 2.008590 2.784185 3.756302 14 6 0 1.766868 4.053955 4.356806 15 6 0 2.807669 4.885542 4.702872 16 6 0 4.148030 4.513170 4.483488 17 6 0 4.399326 3.261219 3.888379 18 6 0 3.371143 2.420027 3.531349 19 1 0 3.584579 1.474560 3.049681 20 1 0 5.426865 2.967732 3.705504 21 6 0 5.211655 5.416011 4.865351 22 8 0 6.418259 5.219669 4.733376 23 1 0 4.864757 6.366706 5.317001 24 1 0 2.596616 5.847921 5.159668 25 1 0 0.738446 4.346810 4.532920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442299 0.000000 3 C 2.360452 1.338235 0.000000 4 O 2.672418 2.255375 1.211945 0.000000 5 C 3.674462 2.334147 1.486459 2.390128 0.000000 6 H 4.550642 3.310436 2.209279 2.684210 1.072064 7 H 3.977286 2.536401 2.228888 3.325258 1.071653 8 H 1.086061 2.022964 3.231076 3.724451 4.354860 9 H 1.089151 2.086428 2.664792 2.679939 4.030032 10 H 1.089185 2.086333 2.659114 2.668085 4.033713 11 Br 4.587785 3.500745 2.954231 3.541013 2.415533 12 O 4.116816 3.023672 2.525109 3.179703 2.077540 13 C 5.107913 4.153797 3.418196 3.709374 2.964300 14 C 6.219232 5.311615 4.755401 5.091999 4.235215 15 C 7.357431 6.525594 5.837359 5.973107 5.339874 16 C 7.623837 6.856808 5.953920 5.833234 5.539777 17 C 6.753562 6.009709 4.954839 4.677129 4.642819 18 C 5.483830 4.657324 3.607540 3.465692 3.307146 19 H 4.974934 4.204324 2.996155 2.633958 2.886448 20 H 7.254734 6.596772 5.442656 4.960773 5.223498 21 C 8.985367 8.273140 7.340017 7.123165 6.937600 22 O 9.569581 8.916344 7.881080 7.505482 7.542904 23 H 9.642592 8.915338 8.080649 7.964398 7.628439 24 H 8.232940 7.416003 6.821487 7.009599 6.294045 25 H 6.323564 5.400112 5.089197 5.616582 4.537180 6 7 8 9 10 6 H 0.000000 7 H 1.862149 0.000000 8 H 5.327504 4.419226 0.000000 9 H 4.782368 4.442714 1.787714 0.000000 10 H 4.811524 4.476000 1.788023 1.782026 0.000000 11 Br 2.656980 2.657889 5.158865 5.318103 4.444285 12 O 2.350753 2.227824 4.697589 4.009080 4.845998 13 C 2.772967 3.303430 5.788166 4.810802 5.765519 14 C 4.056189 4.342235 6.773495 5.841810 6.985548 15 C 4.962538 5.563428 7.981927 6.881218 8.060910 16 C 4.963027 5.993327 8.392313 7.111377 8.174120 17 C 3.982338 5.291958 7.625768 6.295025 7.166711 18 C 2.762921 3.987821 6.344878 5.129780 5.920955 19 H 2.300549 3.780776 5.928408 4.704175 5.240546 20 H 4.465628 5.990923 8.201070 6.786786 7.530298 21 C 6.291175 7.408066 9.771850 8.416291 9.502115 22 O 6.804401 8.128784 10.431602 8.987741 9.974496 23 H 7.046601 7.982664 10.354891 9.057286 10.243058 24 H 5.956827 6.409601 8.783099 7.733816 8.994802 25 H 4.555997 4.399092 6.715584 6.001638 7.195664 11 12 13 14 15 11 Br 0.000000 12 O 4.487454 0.000000 13 C 5.299985 1.299712 0.000000 14 C 6.565352 2.355600 1.425255 0.000000 15 C 7.584092 3.611679 2.439308 1.376431 0.000000 16 C 7.613648 4.144445 2.845241 2.428345 1.408318 17 C 6.561522 3.641859 2.441440 2.788851 2.415616 18 C 5.343757 2.401960 1.428203 2.434090 2.787244 19 H 4.647323 2.666660 2.167527 3.415543 3.869293 20 H 6.886751 4.530440 3.423576 3.872938 3.396016 21 C 8.920409 5.590239 4.291402 3.739033 2.467174 22 O 9.350199 6.419330 5.131417 4.810003 3.626146 23 H 9.696869 6.107312 4.840240 3.983428 2.608182 24 H 8.547717 4.486253 3.420773 2.133396 1.085992 25 H 6.863526 2.582058 2.158286 1.083712 2.144947 16 17 18 19 20 16 C 0.000000 17 C 1.408789 0.000000 18 C 2.427214 1.375585 0.000000 19 H 3.406822 2.135270 1.082344 0.000000 20 H 2.151524 1.084165 2.134550 2.460424 0.000000 21 C 1.446458 2.501496 3.760713 4.634552 2.717652 22 O 2.390716 2.936944 4.309035 4.989030 2.666572 23 H 2.155003 3.449875 4.582107 5.541903 3.803408 24 H 2.155380 3.399554 3.873211 4.955240 4.291898 25 H 3.413998 3.872465 3.412730 4.307005 4.956586 21 22 23 24 25 21 C 0.000000 22 O 1.229577 0.000000 23 H 1.108218 2.017345 0.000000 24 H 2.666758 3.896329 2.332028 0.000000 25 H 4.611215 5.749986 4.660601 2.469603 0.000000 Stoichiometry C10H10BrO4(1-) Framework group C1[X(C10H10BrO4)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827752 2.915378 -0.831839 2 8 0 -2.465528 1.846221 0.065895 3 6 0 -1.759421 0.842309 -0.467438 4 8 0 -1.421842 0.787474 -1.630126 5 6 0 -1.431512 -0.189329 0.551267 6 1 0 -0.804079 -1.010157 0.265099 7 1 0 -1.705590 -0.043843 1.577013 8 1 0 -3.392502 3.620042 -0.228487 9 1 0 -1.933203 3.388300 -1.234800 10 1 0 -3.440714 2.531770 -1.646360 11 35 0 -3.409409 -1.523194 0.172417 12 8 0 0.233076 0.935285 1.080946 13 6 0 1.429328 0.565585 0.732299 14 6 0 2.536421 0.883691 1.571646 15 6 0 3.817948 0.520333 1.224914 16 6 0 4.084072 -0.182953 0.034147 17 6 0 2.997910 -0.500985 -0.804778 18 6 0 1.711535 -0.140917 -0.476411 19 1 0 0.894518 -0.370127 -1.148285 20 1 0 3.191516 -1.033630 -1.729018 21 6 0 5.445484 -0.548318 -0.290362 22 8 0 5.818617 -1.159861 -1.289685 23 1 0 6.196273 -0.227855 0.459149 24 1 0 4.644248 0.774304 1.882261 25 1 0 2.340193 1.421275 2.491935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7877434 0.1673823 0.1541779 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 523 symmetry adapted cartesian basis functions of A symmetry. There are 491 symmetry adapted basis functions of A symmetry. 491 basis functions, 768 primitive gaussians, 523 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1217.6768741197 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 25. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 491 RedAO= T EigKep= 1.05D-06 NBF= 491 NBsUse= 491 1.00D-06 EigRej= -1.00D+00 NBFU= 491 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261988/Gau-980107.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 -0.003713 -0.000241 -0.001259 Ang= -0.45 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15581523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1748 1628. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1452 1009. Error on total polarization charges = 0.02611 SCF Done: E(RB3LYP) = -3262.48176776 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000004012 0.000006859 0.000018050 2 8 0.000052767 0.000004078 0.000002733 3 6 -0.000046454 -0.000015008 -0.000069567 4 8 -0.000012195 0.000016404 -0.000016383 5 6 0.000010714 0.000038641 -0.000008514 6 1 0.000018625 0.000008102 -0.000000962 7 1 -0.000003404 -0.000005117 -0.000011033 8 1 0.000004418 -0.000003509 -0.000003591 9 1 0.000008747 -0.000004755 0.000000011 10 1 0.000004329 0.000000353 -0.000004623 11 35 0.000014499 -0.000014302 0.000028414 12 8 0.000008629 0.000037828 0.000042039 13 6 -0.000035812 -0.000022696 -0.000029661 14 6 -0.000006476 0.000010454 -0.000006119 15 6 -0.000010001 -0.000002441 -0.000006593 16 6 0.000011353 0.000005651 -0.000006589 17 6 -0.000007839 0.000003009 0.000032221 18 6 0.000005931 -0.000023950 0.000030389 19 1 -0.000012049 -0.000025366 0.000012249 20 1 -0.000001660 0.000003143 0.000003198 21 6 0.000000813 0.000002748 -0.000005764 22 8 -0.000008505 -0.000005768 0.000008484 23 1 -0.000002818 -0.000010458 -0.000002693 24 1 -0.000001471 -0.000002824 0.000001650 25 1 0.000011869 -0.000001076 -0.000007346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069567 RMS 0.000018408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208677 RMS 0.000032682 Search for a saddle point. Step number 3 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02649 0.00151 0.00303 0.00762 0.00875 Eigenvalues --- 0.01015 0.01307 0.01398 0.01804 0.01895 Eigenvalues --- 0.01950 0.02101 0.02152 0.02727 0.02872 Eigenvalues --- 0.03579 0.03588 0.04215 0.04684 0.05527 Eigenvalues --- 0.05707 0.06528 0.06955 0.07582 0.07865 Eigenvalues --- 0.08195 0.08364 0.10410 0.10858 0.11114 Eigenvalues --- 0.11599 0.12401 0.12784 0.13726 0.14422 Eigenvalues --- 0.17267 0.18155 0.18479 0.18725 0.19319 Eigenvalues --- 0.19745 0.19783 0.21675 0.23467 0.24965 Eigenvalues --- 0.25316 0.28975 0.31359 0.31901 0.33072 Eigenvalues --- 0.33422 0.33543 0.34289 0.34848 0.35625 Eigenvalues --- 0.35749 0.35835 0.36238 0.37155 0.38567 Eigenvalues --- 0.38894 0.40348 0.42272 0.42805 0.45186 Eigenvalues --- 0.50553 0.55471 0.75519 0.83192 Eigenvectors required to have negative eigenvalues: R11 R10 D7 D10 D11 1 0.63984 -0.54273 -0.23614 0.22967 -0.19626 D6 A19 A18 A16 A14 1 0.18979 -0.13976 0.13164 0.12818 -0.11708 RFO step: Lambda0=5.649845553D-08 Lambda=-3.70052816D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01119164 RMS(Int)= 0.00003066 Iteration 2 RMS(Cart)= 0.00005018 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72555 -0.00002 0.00000 -0.00006 -0.00006 2.72549 R2 2.05236 -0.00000 0.00000 -0.00000 -0.00000 2.05236 R3 2.05820 -0.00000 0.00000 0.00000 0.00000 2.05820 R4 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R5 2.52890 -0.00005 0.00000 -0.00009 -0.00009 2.52880 R6 2.29024 -0.00000 0.00000 -0.00003 -0.00003 2.29021 R7 2.80900 0.00006 0.00000 0.00018 0.00018 2.80918 R8 2.02591 0.00002 0.00000 -0.00010 -0.00010 2.02581 R9 2.02513 -0.00000 0.00000 0.00003 0.00003 2.02516 R10 4.56470 0.00002 0.00000 -0.00101 -0.00101 4.56369 R11 3.92598 -0.00003 0.00000 0.00097 0.00097 3.92695 R12 2.45610 -0.00007 0.00000 -0.00035 -0.00035 2.45575 R13 2.69334 -0.00001 0.00000 0.00016 0.00016 2.69351 R14 2.69891 -0.00001 0.00000 0.00012 0.00012 2.69903 R15 2.60108 -0.00000 0.00000 -0.00011 -0.00011 2.60097 R16 2.04792 -0.00001 0.00000 -0.00003 -0.00003 2.04789 R17 2.66134 0.00001 0.00000 0.00007 0.00007 2.66141 R18 2.05223 -0.00000 0.00000 -0.00000 -0.00000 2.05223 R19 2.66223 -0.00001 0.00000 -0.00005 -0.00005 2.66217 R20 2.73341 -0.00001 0.00000 -0.00012 -0.00012 2.73329 R21 2.59948 -0.00000 0.00000 -0.00004 -0.00004 2.59944 R22 2.04877 -0.00000 0.00000 -0.00001 -0.00001 2.04877 R23 2.04533 0.00001 0.00000 -0.00003 -0.00003 2.04531 R24 2.32356 -0.00001 0.00000 0.00004 0.00004 2.32360 R25 2.09423 -0.00001 0.00000 -0.00002 -0.00002 2.09421 A1 1.83980 -0.00000 0.00000 0.00001 0.00001 1.83981 A2 1.92398 -0.00000 0.00000 -0.00003 -0.00003 1.92395 A3 1.92381 0.00000 0.00000 0.00005 0.00005 1.92386 A4 1.92933 0.00001 0.00000 0.00003 0.00003 1.92936 A5 1.92978 -0.00000 0.00000 -0.00002 -0.00002 1.92976 A6 1.91609 -0.00000 0.00000 -0.00004 -0.00004 1.91605 A7 2.02701 0.00001 0.00000 0.00009 0.00009 2.02709 A8 2.16911 -0.00001 0.00000 0.00008 0.00008 2.16919 A9 1.94326 -0.00004 0.00000 -0.00016 -0.00016 1.94310 A10 2.17077 0.00004 0.00000 0.00007 0.00007 2.17085 A11 2.06866 0.00003 0.00000 0.00019 0.00019 2.06885 A12 2.10056 -0.00004 0.00000 -0.00022 -0.00022 2.10034 A13 1.66607 0.00005 0.00000 0.00101 0.00101 1.66708 A14 1.54658 0.00000 0.00000 -0.00150 -0.00150 1.54508 A15 2.10496 0.00001 0.00000 -0.00015 -0.00015 2.10481 A16 1.58536 -0.00003 0.00000 -0.00037 -0.00037 1.58499 A17 1.58439 -0.00003 0.00000 -0.00012 -0.00012 1.58427 A18 1.58647 -0.00001 0.00000 0.00058 0.00058 1.58705 A19 1.45795 0.00001 0.00000 0.00035 0.00035 1.45831 A20 2.11190 -0.00021 0.00000 -0.00017 -0.00017 2.11173 A21 2.08688 0.00005 0.00000 -0.00015 -0.00015 2.08672 A22 2.15268 -0.00007 0.00000 0.00033 0.00033 2.15301 A23 2.04353 0.00001 0.00000 -0.00017 -0.00017 2.04337 A24 2.11290 -0.00001 0.00000 0.00006 0.00006 2.11296 A25 2.06028 0.00001 0.00000 -0.00007 -0.00007 2.06021 A26 2.11000 0.00000 0.00000 0.00001 0.00001 2.11001 A27 2.11854 -0.00000 0.00000 0.00007 0.00007 2.11861 A28 2.08770 0.00000 0.00000 -0.00006 -0.00006 2.08765 A29 2.07693 0.00000 0.00000 -0.00001 -0.00001 2.07692 A30 2.06071 0.00000 0.00000 -0.00010 -0.00010 2.06060 A31 2.08712 0.00001 0.00000 0.00012 0.00012 2.08724 A32 2.13535 -0.00001 0.00000 -0.00001 -0.00001 2.13534 A33 2.11735 0.00000 0.00000 0.00009 0.00009 2.11744 A34 2.07246 -0.00000 0.00000 -0.00001 -0.00001 2.07245 A35 2.09335 0.00000 0.00000 -0.00008 -0.00008 2.09327 A36 2.11331 -0.00001 0.00000 0.00005 0.00005 2.11337 A37 2.07254 -0.00001 0.00000 0.00031 0.00031 2.07286 A38 2.09704 0.00002 0.00000 -0.00037 -0.00037 2.09667 A39 2.20630 -0.00000 0.00000 0.00003 0.00003 2.20634 A40 1.99640 -0.00000 0.00000 -0.00003 -0.00003 1.99637 A41 2.08048 0.00001 0.00000 -0.00000 -0.00000 2.08048 A42 3.21265 0.00005 0.00000 -0.00049 -0.00049 3.21216 A43 3.07064 0.00004 0.00000 0.00079 0.00079 3.07143 D1 3.13492 -0.00000 0.00000 -0.00051 -0.00051 3.13441 D2 -1.06588 0.00000 0.00000 -0.00049 -0.00049 -1.06636 D3 1.05209 -0.00000 0.00000 -0.00052 -0.00052 1.05157 D4 -0.00206 0.00000 0.00000 -0.00022 -0.00022 -0.00228 D5 3.12997 -0.00001 0.00000 -0.00031 -0.00031 3.12967 D6 -3.06206 0.00001 0.00000 0.00018 0.00018 -3.06188 D7 -0.06339 0.00000 0.00000 -0.00123 -0.00123 -0.06462 D8 1.58168 0.00002 0.00000 0.00002 0.00002 1.58170 D9 -1.48896 -0.00002 0.00000 -0.00077 -0.00077 -1.48973 D10 0.06996 0.00000 0.00000 0.00010 0.00010 0.07006 D11 3.06864 -0.00001 0.00000 -0.00132 -0.00132 3.06732 D12 -1.56948 0.00001 0.00000 -0.00007 -0.00007 -1.56955 D13 1.64307 -0.00003 0.00000 -0.00086 -0.00086 1.64221 D14 -1.84143 -0.00007 0.00000 -0.00046 -0.00046 -1.84190 D15 0.22706 -0.00004 0.00000 -0.00027 -0.00027 0.22679 D16 2.33408 -0.00003 0.00000 -0.00043 -0.00043 2.33365 D17 -2.60088 -0.00011 0.00000 -0.01401 -0.01401 -2.61489 D18 0.55573 -0.00013 0.00000 -0.01447 -0.01447 0.54126 D19 -3.12880 -0.00000 0.00000 -0.00068 -0.00068 -3.12948 D20 0.01215 -0.00001 0.00000 -0.00066 -0.00066 0.01150 D21 -0.00130 0.00001 0.00000 -0.00025 -0.00025 -0.00154 D22 3.13965 0.00001 0.00000 -0.00022 -0.00022 3.13943 D23 3.13282 0.00001 0.00000 0.00076 0.00076 3.13358 D24 0.01701 0.00000 0.00000 0.00107 0.00108 0.01808 D25 0.00590 -0.00001 0.00000 0.00031 0.00031 0.00621 D26 -3.10991 -0.00002 0.00000 0.00063 0.00063 -3.10929 D27 -0.00505 -0.00001 0.00000 0.00012 0.00012 -0.00493 D28 -3.14105 -0.00001 0.00000 0.00006 0.00006 -3.14099 D29 3.13721 -0.00000 0.00000 0.00009 0.00009 3.13730 D30 0.00121 0.00000 0.00000 0.00003 0.00003 0.00124 D31 0.00677 -0.00000 0.00000 -0.00004 -0.00004 0.00673 D32 -3.13887 -0.00000 0.00000 -0.00012 -0.00012 -3.13898 D33 -3.14039 -0.00001 0.00000 0.00002 0.00002 -3.14037 D34 -0.00283 -0.00000 0.00000 -0.00006 -0.00006 -0.00289 D35 -0.00211 0.00001 0.00000 0.00010 0.00010 -0.00201 D36 3.13118 0.00001 0.00000 -0.00012 -0.00012 3.13106 D37 -3.13955 0.00001 0.00000 0.00018 0.00018 -3.13936 D38 -0.00625 0.00000 0.00000 -0.00004 -0.00004 -0.00629 D39 3.14059 -0.00001 0.00000 -0.00028 -0.00028 3.14032 D40 -0.00133 -0.00000 0.00000 -0.00025 -0.00025 -0.00158 D41 -0.00522 -0.00000 0.00000 -0.00036 -0.00036 -0.00558 D42 3.13604 0.00000 0.00000 -0.00033 -0.00033 3.13571 D43 -0.00423 -0.00000 0.00000 -0.00024 -0.00024 -0.00448 D44 3.11122 0.00001 0.00000 -0.00056 -0.00056 3.11066 D45 -3.13743 0.00000 0.00000 -0.00002 -0.00002 -3.13745 D46 -0.02198 0.00001 0.00000 -0.00033 -0.00033 -0.02231 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.039829 0.001800 NO RMS Displacement 0.011195 0.001200 NO Predicted change in Energy=-1.822015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072873 0.012488 0.007661 2 8 0 -0.003584 -0.021380 1.447867 3 6 0 1.224620 -0.028249 1.979098 4 8 0 2.248741 -0.010367 1.331312 5 6 0 1.171185 -0.047245 3.464568 6 1 0 2.090961 0.020707 4.011019 7 1 0 0.229369 0.006033 3.973107 8 1 0 -1.132457 0.005668 -0.230588 9 1 0 0.398185 0.918593 -0.370930 10 1 0 0.419717 -0.862766 -0.413775 11 35 0 1.188893 -2.453700 3.666763 12 8 0 1.005119 2.023900 3.431603 13 6 0 2.009393 2.781039 3.758626 14 6 0 1.766277 4.056046 4.347566 15 6 0 2.806321 4.888823 4.692821 16 6 0 4.147398 4.512860 4.483943 17 6 0 4.400102 3.255850 3.900271 18 6 0 3.372738 2.413325 3.544101 19 1 0 3.587883 1.464062 3.070757 20 1 0 5.428192 2.959463 3.725373 21 6 0 5.210209 5.417152 4.864395 22 8 0 6.417262 5.217900 4.740966 23 1 0 4.862221 6.372054 5.306202 24 1 0 2.594090 5.855120 5.140709 25 1 0 0.737334 4.351800 4.515500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442269 0.000000 3 C 2.360447 1.338185 0.000000 4 O 2.672539 2.255365 1.211929 0.000000 5 C 3.674433 2.334060 1.486552 2.390245 0.000000 6 H 4.550727 3.310383 2.209444 2.684528 1.072014 7 H 3.976953 2.536111 2.228850 3.325240 1.071666 8 H 1.086061 2.022943 3.231049 3.724552 4.354738 9 H 1.089152 2.086382 2.664983 2.680513 4.030064 10 H 1.089184 2.086342 2.658971 2.667815 4.033772 11 Br 4.589462 3.501668 2.955047 3.542243 2.414999 12 O 4.114757 3.022559 2.523740 3.177430 2.078054 13 C 5.105923 4.152739 3.416824 3.706897 2.964499 14 C 6.210283 5.307172 4.752315 5.085890 4.239201 15 C 7.349770 6.521916 5.834695 5.967637 5.342943 16 C 7.622411 6.856220 5.953029 5.831258 5.539994 17 C 6.758647 6.012235 4.955794 4.679324 4.639632 18 C 5.490233 4.660637 3.609006 3.469018 3.302661 19 H 4.989064 4.211763 3.000621 2.644412 2.877424 20 H 7.264142 6.601261 5.444806 4.965916 5.218278 21 C 8.983831 8.272481 7.339090 7.121161 6.937786 22 O 9.571957 8.917501 7.881214 7.505804 7.541372 23 H 9.637104 8.912845 8.078715 7.960234 7.630384 24 H 8.221754 7.410685 6.818010 7.002479 6.298574 25 H 6.309253 5.392961 5.084840 5.608199 4.543598 6 7 8 9 10 6 H 0.000000 7 H 1.862036 0.000000 8 H 5.327464 4.418781 0.000000 9 H 4.782589 4.442063 1.787734 0.000000 10 H 4.811691 4.476134 1.788010 1.782004 0.000000 11 Br 2.656111 2.657972 5.160088 5.319825 4.446739 12 O 2.351075 2.228633 4.696183 4.006161 4.843807 13 C 2.773047 3.303808 5.786859 4.808111 5.763099 14 C 4.062345 4.347978 6.765184 5.829193 6.976984 15 C 4.967409 5.567792 7.974906 6.870474 8.053196 16 C 4.963067 5.993614 8.391571 7.109512 8.171940 17 C 3.976248 5.287876 7.631310 6.302481 7.170596 18 C 2.754194 3.982446 6.351525 5.139033 5.926034 19 H 2.282135 3.770902 5.942004 4.724079 5.252939 20 H 4.455894 5.984303 8.210765 6.800428 7.538355 21 C 6.291231 7.408332 9.771000 8.414347 9.499750 22 O 6.801510 8.126697 10.434653 8.991375 9.975791 23 H 7.049609 7.985405 10.350028 9.049734 10.237021 24 H 5.964035 6.416154 8.772348 7.718126 8.983885 25 H 4.565651 4.408844 6.701517 5.981565 7.182640 11 12 13 14 15 11 Br 0.000000 12 O 4.487535 0.000000 13 C 5.299448 1.299527 0.000000 14 C 6.570666 2.355413 1.425342 0.000000 15 C 7.588248 3.611479 2.439378 1.376375 0.000000 16 C 7.612719 4.144426 2.845410 2.428377 1.408356 17 C 6.554795 3.641876 2.441515 2.788803 2.415549 18 C 5.335930 2.402067 1.428266 2.434093 2.787199 19 H 4.632411 2.667264 2.167768 3.415680 3.869227 20 H 6.875857 4.530469 3.423613 3.872886 3.395968 21 C 8.919395 5.590155 4.291508 3.739036 2.467235 22 O 9.345759 6.419296 5.131530 4.810024 3.626225 23 H 9.699228 6.107192 4.840352 3.983433 2.608244 24 H 8.554740 4.485992 3.420819 2.133312 1.085991 25 H 6.873069 2.581794 2.158305 1.083695 2.144887 16 17 18 19 20 16 C 0.000000 17 C 1.408761 0.000000 18 C 2.427232 1.375566 0.000000 19 H 3.406659 2.135016 1.082331 0.000000 20 H 2.151489 1.084160 2.134483 2.459976 0.000000 21 C 1.446393 2.501407 3.760646 4.634220 2.717558 22 O 2.390696 2.936894 4.308974 4.988616 2.666502 23 H 2.154920 3.449772 4.582041 5.541618 3.803304 24 H 2.155404 3.399496 3.873165 4.955170 4.291869 25 H 3.414011 3.872400 3.412720 4.307196 4.956516 21 22 23 24 25 21 C 0.000000 22 O 1.229599 0.000000 23 H 1.108209 2.017354 0.000000 24 H 2.666879 3.896471 2.332171 0.000000 25 H 4.611216 5.750004 4.660614 2.469495 0.000000 Stoichiometry C10H10BrO4(1-) Framework group C1[X(C10H10BrO4)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826714 2.913333 -0.842628 2 8 0 -2.465507 1.847028 0.058851 3 6 0 -1.759119 0.841266 -0.470485 4 8 0 -1.420592 0.782347 -1.632682 5 6 0 -1.432116 -0.186813 0.552237 6 1 0 -0.804451 -1.008676 0.269764 7 1 0 -1.706092 -0.036903 1.577387 8 1 0 -3.392339 3.619782 -0.242189 9 1 0 -1.931692 3.385100 -1.245895 10 1 0 -3.438570 2.527175 -1.656775 11 35 0 -3.408664 -1.523113 0.178370 12 8 0 0.232717 0.941115 1.076086 13 6 0 1.428731 0.569878 0.728950 14 6 0 2.538085 0.907288 1.557858 15 6 0 3.819489 0.542156 1.212763 16 6 0 4.083584 -0.181896 0.034006 17 6 0 2.995287 -0.519057 -0.794572 18 6 0 1.708926 -0.157526 -0.467846 19 1 0 0.890485 -0.401643 -1.132678 20 1 0 3.187177 -1.067748 -1.709733 21 6 0 5.444954 -0.548248 -0.289280 22 8 0 5.816331 -1.176905 -1.278614 23 1 0 6.197559 -0.211190 0.451061 24 1 0 4.647401 0.811094 1.862078 25 1 0 2.343529 1.461006 2.468868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7873292 0.1675311 0.1541435 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 523 symmetry adapted cartesian basis functions of A symmetry. There are 491 symmetry adapted basis functions of A symmetry. 491 basis functions, 768 primitive gaussians, 523 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1217.7324408362 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 25. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 491 RedAO= T EigKep= 1.05D-06 NBF= 491 NBsUse= 491 1.00D-06 EigRej= -1.00D+00 NBFU= 491 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261988/Gau-980107.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.003350 -0.000043 0.000034 Ang= 0.38 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15349932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 491. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1429 1021. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 491. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1887 616. Error on total polarization charges = 0.02611 SCF Done: E(RB3LYP) = -3262.48177084 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000003760 0.000001329 0.000001597 2 8 0.000019642 -0.000005795 -0.000003515 3 6 -0.000012751 -0.000010029 -0.000011859 4 8 -0.000005952 -0.000001973 -0.000001103 5 6 0.000004204 0.000011616 -0.000012335 6 1 -0.000014139 -0.000017124 0.000011460 7 1 -0.000006239 -0.000001665 -0.000008652 8 1 0.000005101 0.000000701 -0.000004831 9 1 0.000004199 -0.000001908 -0.000002098 10 1 0.000004761 -0.000001524 -0.000001844 11 35 -0.000004613 -0.000002045 -0.000001793 12 8 -0.000005537 -0.000000945 0.000039674 13 6 0.000008886 0.000000466 -0.000020667 14 6 -0.000000309 0.000002732 -0.000002404 15 6 -0.000000806 -0.000002985 0.000004492 16 6 -0.000000337 0.000000752 0.000004325 17 6 -0.000001564 0.000001190 -0.000007335 18 6 0.000005011 0.000009509 0.000004991 19 1 0.000011522 0.000014942 -0.000001870 20 1 -0.000000975 -0.000000392 0.000006055 21 6 -0.000002387 0.000004118 0.000010782 22 8 -0.000001775 0.000000615 -0.000000291 23 1 -0.000001574 -0.000004130 0.000002455 24 1 -0.000001353 0.000002272 -0.000002046 25 1 -0.000006774 0.000000274 -0.000003190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039674 RMS 0.000008228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123816 RMS 0.000015892 Search for a saddle point. Step number 4 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02718 0.00037 0.00303 0.00762 0.00882 Eigenvalues --- 0.01171 0.01338 0.01461 0.01807 0.01894 Eigenvalues --- 0.01951 0.02103 0.02153 0.02730 0.02872 Eigenvalues --- 0.03579 0.03633 0.04214 0.04701 0.05522 Eigenvalues --- 0.05709 0.06527 0.06956 0.07582 0.07903 Eigenvalues --- 0.08195 0.08364 0.10417 0.10859 0.11116 Eigenvalues --- 0.11599 0.12402 0.12783 0.13810 0.14422 Eigenvalues --- 0.17276 0.18162 0.18479 0.18725 0.19318 Eigenvalues --- 0.19745 0.19781 0.21675 0.23525 0.24966 Eigenvalues --- 0.25320 0.28975 0.31361 0.31938 0.33077 Eigenvalues --- 0.33422 0.33544 0.34289 0.34848 0.35627 Eigenvalues --- 0.35749 0.35834 0.36247 0.37158 0.38568 Eigenvalues --- 0.38894 0.40351 0.42275 0.42805 0.45187 Eigenvalues --- 0.50553 0.55496 0.75519 0.83192 Eigenvectors required to have negative eigenvalues: R11 R10 D7 D10 D11 1 -0.64053 0.54160 0.23665 -0.22900 0.19589 D6 A19 A18 A16 A14 1 -0.18824 0.14130 -0.13178 -0.12846 0.11725 RFO step: Lambda0=4.550208562D-09 Lambda=-1.57044029D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01951122 RMS(Int)= 0.00007118 Iteration 2 RMS(Cart)= 0.00029207 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72549 -0.00000 0.00000 -0.00003 -0.00003 2.72546 R2 2.05236 -0.00000 0.00000 -0.00001 -0.00001 2.05235 R3 2.05820 -0.00000 0.00000 -0.00000 -0.00000 2.05819 R4 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R5 2.52880 -0.00002 0.00000 -0.00007 -0.00007 2.52873 R6 2.29021 -0.00001 0.00000 -0.00001 -0.00001 2.29021 R7 2.80918 0.00001 0.00000 0.00002 0.00002 2.80919 R8 2.02581 -0.00001 0.00000 -0.00007 -0.00007 2.02574 R9 2.02516 0.00000 0.00000 -0.00004 -0.00004 2.02512 R10 4.56369 0.00000 0.00000 0.00118 0.00118 4.56486 R11 3.92695 0.00003 0.00000 -0.00042 -0.00042 3.92653 R12 2.45575 0.00003 0.00000 -0.00023 -0.00023 2.45552 R13 2.69351 0.00001 0.00000 0.00037 0.00037 2.69388 R14 2.69903 0.00001 0.00000 -0.00001 -0.00001 2.69902 R15 2.60097 0.00000 0.00000 -0.00018 -0.00018 2.60080 R16 2.04789 0.00000 0.00000 0.00004 0.00004 2.04793 R17 2.66141 -0.00000 0.00000 0.00010 0.00010 2.66151 R18 2.05223 0.00000 0.00000 0.00001 0.00001 2.05224 R19 2.66217 -0.00000 0.00000 -0.00003 -0.00003 2.66214 R20 2.73329 0.00000 0.00000 -0.00016 -0.00016 2.73313 R21 2.59944 0.00000 0.00000 0.00002 0.00002 2.59947 R22 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R23 2.04531 -0.00001 0.00000 -0.00019 -0.00019 2.04511 R24 2.32360 0.00000 0.00000 0.00009 0.00009 2.32370 R25 2.09421 -0.00000 0.00000 -0.00002 -0.00002 2.09420 A1 1.83981 0.00000 0.00000 0.00003 0.00003 1.83983 A2 1.92395 0.00000 0.00000 0.00000 0.00000 1.92396 A3 1.92386 -0.00000 0.00000 -0.00005 -0.00005 1.92382 A4 1.92936 -0.00000 0.00000 -0.00002 -0.00002 1.92933 A5 1.92976 -0.00000 0.00000 0.00003 0.00003 1.92979 A6 1.91605 -0.00000 0.00000 0.00001 0.00001 1.91606 A7 2.02709 -0.00001 0.00000 -0.00017 -0.00017 2.02692 A8 2.16919 -0.00001 0.00000 -0.00008 -0.00008 2.16911 A9 1.94310 0.00001 0.00000 0.00022 0.00022 1.94333 A10 2.17085 -0.00000 0.00000 -0.00014 -0.00014 2.17070 A11 2.06885 0.00001 0.00000 0.00066 0.00065 2.06951 A12 2.10034 -0.00000 0.00000 -0.00017 -0.00017 2.10017 A13 1.66708 -0.00002 0.00000 -0.00060 -0.00060 1.66648 A14 1.54508 0.00003 0.00000 0.00212 0.00211 1.54719 A15 2.10481 -0.00000 0.00000 -0.00029 -0.00029 2.10451 A16 1.58499 -0.00000 0.00000 -0.00035 -0.00035 1.58464 A17 1.58427 0.00000 0.00000 0.00130 0.00130 1.58557 A18 1.58705 -0.00000 0.00000 -0.00039 -0.00039 1.58666 A19 1.45831 -0.00001 0.00000 -0.00207 -0.00207 1.45624 A20 2.11173 0.00012 0.00000 0.00818 0.00818 2.11991 A21 2.08672 -0.00004 0.00000 -0.00117 -0.00117 2.08555 A22 2.15301 0.00006 0.00000 0.00141 0.00141 2.15442 A23 2.04337 -0.00002 0.00000 -0.00022 -0.00022 2.04314 A24 2.11296 0.00001 0.00000 0.00016 0.00016 2.11313 A25 2.06021 -0.00001 0.00000 -0.00021 -0.00021 2.06000 A26 2.11001 -0.00000 0.00000 0.00004 0.00004 2.11006 A27 2.11861 0.00000 0.00000 0.00005 0.00005 2.11866 A28 2.08765 0.00000 0.00000 -0.00005 -0.00005 2.08760 A29 2.07692 -0.00000 0.00000 -0.00000 -0.00000 2.07691 A30 2.06060 -0.00000 0.00000 -0.00023 -0.00023 2.06037 A31 2.08724 0.00000 0.00000 0.00008 0.00008 2.08732 A32 2.13534 0.00000 0.00000 0.00015 0.00015 2.13549 A33 2.11744 0.00000 0.00000 0.00028 0.00028 2.11772 A34 2.07245 -0.00000 0.00000 -0.00003 -0.00003 2.07242 A35 2.09327 -0.00000 0.00000 -0.00025 -0.00025 2.09302 A36 2.11337 0.00000 0.00000 -0.00004 -0.00004 2.11333 A37 2.07286 0.00001 0.00000 0.00058 0.00058 2.07344 A38 2.09667 -0.00002 0.00000 -0.00055 -0.00055 2.09612 A39 2.20634 -0.00000 0.00000 0.00009 0.00009 2.20643 A40 1.99637 0.00000 0.00000 -0.00004 -0.00004 1.99633 A41 2.08048 0.00000 0.00000 -0.00006 -0.00006 2.08042 A42 3.21216 0.00001 0.00000 0.00151 0.00151 3.21367 A43 3.07143 -0.00001 0.00000 -0.00197 -0.00197 3.06947 D1 3.13441 0.00000 0.00000 0.00005 0.00005 3.13446 D2 -1.06636 0.00000 0.00000 0.00004 0.00004 -1.06633 D3 1.05157 0.00000 0.00000 0.00002 0.00002 1.05159 D4 -0.00228 0.00000 0.00000 0.00013 0.00013 -0.00215 D5 3.12967 0.00001 0.00000 0.00019 0.00019 3.12986 D6 -3.06188 -0.00002 0.00000 -0.00133 -0.00133 -3.06321 D7 -0.06462 0.00000 0.00000 0.00016 0.00016 -0.06446 D8 1.58170 -0.00001 0.00000 -0.00068 -0.00068 1.58102 D9 -1.48973 0.00000 0.00000 0.00128 0.00128 -1.48845 D10 0.07006 -0.00001 0.00000 -0.00127 -0.00127 0.06879 D11 3.06732 0.00001 0.00000 0.00022 0.00022 3.06754 D12 -1.56955 -0.00000 0.00000 -0.00062 -0.00062 -1.57017 D13 1.64221 0.00001 0.00000 0.00134 0.00134 1.64355 D14 -1.84190 0.00001 0.00000 0.02464 0.02464 -1.81726 D15 0.22679 0.00002 0.00000 0.02527 0.02527 0.25206 D16 2.33365 0.00002 0.00000 0.02492 0.02492 2.35857 D17 -2.61489 0.00002 0.00000 -0.02608 -0.02608 -2.64097 D18 0.54126 0.00003 0.00000 -0.02696 -0.02696 0.51430 D19 -3.12948 0.00000 0.00000 -0.00206 -0.00206 -3.13153 D20 0.01150 0.00000 0.00000 -0.00146 -0.00146 0.01003 D21 -0.00154 -0.00000 0.00000 -0.00121 -0.00121 -0.00276 D22 3.13943 -0.00000 0.00000 -0.00062 -0.00062 3.13881 D23 3.13358 -0.00000 0.00000 0.00151 0.00151 3.13509 D24 0.01808 0.00000 0.00000 0.00201 0.00201 0.02010 D25 0.00621 0.00000 0.00000 0.00066 0.00066 0.00687 D26 -3.10929 0.00001 0.00000 0.00116 0.00116 -3.10813 D27 -0.00493 0.00000 0.00000 0.00093 0.00093 -0.00400 D28 -3.14099 0.00000 0.00000 0.00037 0.00037 -3.14062 D29 3.13730 0.00000 0.00000 0.00032 0.00032 3.13762 D30 0.00124 -0.00000 0.00000 -0.00024 -0.00024 0.00100 D31 0.00673 0.00000 0.00000 -0.00005 -0.00005 0.00667 D32 -3.13898 -0.00000 0.00000 -0.00023 -0.00023 -3.13921 D33 -3.14037 0.00000 0.00000 0.00051 0.00051 -3.13986 D34 -0.00289 0.00000 0.00000 0.00033 0.00033 -0.00256 D35 -0.00201 -0.00000 0.00000 -0.00051 -0.00051 -0.00252 D36 3.13106 -0.00000 0.00000 -0.00003 -0.00003 3.13103 D37 -3.13936 -0.00000 0.00000 -0.00033 -0.00033 -3.13969 D38 -0.00629 0.00000 0.00000 0.00015 0.00015 -0.00614 D39 3.14032 0.00001 0.00000 0.00087 0.00087 3.14119 D40 -0.00158 0.00000 0.00000 0.00082 0.00082 -0.00076 D41 -0.00558 0.00000 0.00000 0.00069 0.00069 -0.00489 D42 3.13571 0.00000 0.00000 0.00064 0.00064 3.13635 D43 -0.00448 0.00000 0.00000 0.00019 0.00019 -0.00429 D44 3.11066 -0.00000 0.00000 -0.00030 -0.00030 3.11036 D45 -3.13745 -0.00000 0.00000 -0.00030 -0.00030 -3.13774 D46 -0.02231 -0.00000 0.00000 -0.00079 -0.00079 -0.02309 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.060908 0.001800 NO RMS Displacement 0.019620 0.001200 NO Predicted change in Energy=-7.829245D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060748 0.034949 0.008508 2 8 0 0.001485 -0.013749 1.448593 3 6 0 1.227135 -0.028241 1.985445 4 8 0 2.254258 -0.005442 1.342590 5 6 0 1.167032 -0.062578 3.470393 6 1 0 2.084175 -0.003166 4.022165 7 1 0 0.222967 -0.013114 3.975089 8 1 0 -1.119161 0.032515 -0.234946 9 1 0 0.413755 0.944005 -0.358522 10 1 0 0.432350 -0.836865 -0.419416 11 35 0 1.178263 -2.471771 3.646165 12 8 0 1.001732 2.008650 3.462503 13 6 0 2.006841 2.770424 3.775411 14 6 0 1.763816 4.052158 4.350089 15 6 0 2.803617 4.890112 4.682952 16 6 0 4.144671 4.513841 4.474126 17 6 0 4.397175 3.250791 3.903589 18 6 0 3.370064 2.402564 3.560413 19 1 0 3.585789 1.448794 3.096729 20 1 0 5.425103 2.953830 3.728717 21 6 0 5.207272 5.423813 4.841055 22 8 0 6.414271 5.225363 4.715331 23 1 0 4.859249 6.382756 5.273971 24 1 0 2.591272 5.861184 5.120355 25 1 0 0.734913 4.348352 4.517629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442251 0.000000 3 C 2.360278 1.338147 0.000000 4 O 2.672201 2.255280 1.211925 0.000000 5 C 3.674453 2.334215 1.486561 2.390161 0.000000 6 H 4.550998 3.310736 2.209835 2.684968 1.071975 7 H 3.977005 2.536185 2.228737 3.325094 1.071646 8 H 1.086055 2.022942 3.230934 3.724247 4.354913 9 H 1.089150 2.086366 2.664775 2.680052 4.030040 10 H 1.089186 2.086295 2.658743 2.667448 4.033596 11 Br 4.588173 3.500856 2.954863 3.542175 2.415622 12 O 4.117577 3.024306 2.526150 3.181103 2.077829 13 C 5.093850 4.145739 3.412396 3.699360 2.970558 14 C 6.190018 5.296800 4.746496 5.074416 4.249831 15 C 7.323088 6.508523 5.826837 5.951996 5.355170 16 C 7.595246 6.842434 5.944414 5.814129 5.551344 17 C 6.736941 6.000527 4.947775 4.664104 4.647569 18 C 5.476505 4.652492 3.602983 3.458650 3.307322 19 H 4.983302 4.207448 2.996637 2.639088 2.876501 20 H 7.242540 6.589471 5.436421 4.950268 5.224616 21 C 8.952396 8.256882 7.329453 7.101856 6.950017 22 O 9.540464 8.901893 7.871404 7.486148 7.552861 23 H 9.603443 8.896441 8.068924 7.940453 7.643800 24 H 8.192021 7.396193 6.809835 6.985871 6.312036 25 H 6.290524 5.383756 5.080237 5.598643 4.554090 6 7 8 9 10 6 H 0.000000 7 H 1.861830 0.000000 8 H 5.327816 4.419026 0.000000 9 H 4.783079 4.442146 1.787713 0.000000 10 H 4.811571 4.475945 1.788027 1.782008 0.000000 11 Br 2.656324 2.658152 5.158743 5.318788 4.445025 12 O 2.352086 2.226376 4.698344 4.009915 4.846695 13 C 2.785619 3.312123 5.775033 4.791986 5.752229 14 C 4.081154 4.363631 6.744749 5.801232 6.958702 15 C 4.989831 5.585915 7.947966 6.833715 8.028408 16 C 4.985305 6.010168 8.364543 7.072337 8.146051 17 C 3.994030 5.299264 7.610174 6.273316 7.149626 18 C 2.766635 3.988945 6.338378 5.121056 5.912961 19 H 2.284615 3.770579 5.936537 4.717560 5.247066 20 H 4.471213 5.993803 8.189756 6.771892 7.516912 21 C 6.314778 7.426531 9.739386 8.371504 9.469347 22 O 6.824056 8.143823 10.403053 8.948754 9.944829 23 H 7.074465 8.005583 10.315770 9.003744 10.204657 24 H 5.987803 6.436450 8.741851 7.677130 8.956220 25 H 4.582762 4.424796 6.682141 5.955634 7.166062 11 12 13 14 15 11 Br 0.000000 12 O 4.487657 0.000000 13 C 5.308846 1.299405 0.000000 14 C 6.587870 2.354677 1.425538 0.000000 15 C 7.610126 3.610970 2.439582 1.376282 0.000000 16 C 7.634387 4.144566 2.845703 2.428376 1.408409 17 C 6.570797 3.642321 2.441492 2.788572 2.415411 18 C 5.345137 2.402863 1.428259 2.434087 2.787266 19 H 4.633454 2.669191 2.168039 3.415845 3.869182 20 H 6.890545 4.531053 3.423498 3.872655 3.395872 21 C 8.944323 5.590197 4.291717 3.738967 2.467264 22 O 9.370420 6.419688 5.131824 4.810047 3.626330 23 H 9.726358 6.106934 4.840543 3.983334 2.608239 24 H 8.579509 4.485212 3.420999 2.133207 1.085999 25 H 6.889853 2.580443 2.158367 1.083717 2.144848 16 17 18 19 20 16 C 0.000000 17 C 1.408746 0.000000 18 C 2.427421 1.375578 0.000000 19 H 3.406476 2.134611 1.082228 0.000000 20 H 2.151459 1.084160 2.134340 2.459190 0.000000 21 C 1.446308 2.501424 3.760760 4.633859 2.717639 22 O 2.390717 2.937096 4.309202 4.988251 2.666781 23 H 2.154812 3.449733 4.582126 5.541304 3.803358 24 H 2.155458 3.399406 3.873240 4.955130 4.291849 25 H 3.414049 3.872190 3.412679 4.307423 4.956306 21 22 23 24 25 21 C 0.000000 22 O 1.229648 0.000000 23 H 1.108200 2.017357 0.000000 24 H 2.666976 3.896619 2.332243 0.000000 25 H 4.611206 5.750074 4.660580 2.469415 0.000000 Stoichiometry C10H10BrO4(1-) Framework group C1[X(C10H10BrO4)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.787707 2.919928 -0.855884 2 8 0 -2.445477 1.852342 0.051435 3 6 0 -1.747753 0.836531 -0.470051 4 8 0 -1.402163 0.770033 -1.629753 5 6 0 -1.440019 -0.192480 0.557712 6 1 0 -0.821526 -1.023517 0.282077 7 1 0 -1.719219 -0.036252 1.580485 8 1 0 -3.348752 3.635152 -0.261579 9 1 0 -1.884366 3.379523 -1.254627 10 1 0 -3.398697 2.538441 -1.672881 11 35 0 -3.431720 -1.504476 0.174273 12 8 0 0.234105 0.915061 1.094400 13 6 0 1.430137 0.551297 0.739950 14 6 0 2.542282 0.902073 1.559857 15 6 0 3.824095 0.543813 1.209491 16 6 0 4.086503 -0.185259 0.033391 17 6 0 2.995669 -0.534656 -0.786712 18 6 0 1.708605 -0.180734 -0.454416 19 1 0 0.888616 -0.434405 -1.113571 20 1 0 3.185929 -1.087291 -1.699838 21 6 0 5.448433 -0.543843 -0.295808 22 8 0 5.818648 -1.174915 -1.284101 23 1 0 6.202850 -0.197845 0.438528 24 1 0 4.653869 0.822698 1.852213 25 1 0 2.349110 1.459984 2.468626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7920812 0.1670177 0.1539657 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 523 symmetry adapted cartesian basis functions of A symmetry. There are 491 symmetry adapted basis functions of A symmetry. 491 basis functions, 768 primitive gaussians, 523 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1217.6125178751 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 25. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 491 RedAO= T EigKep= 1.05D-06 NBF= 491 NBsUse= 491 1.00D-06 EigRej= -1.00D+00 NBFU= 491 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261988/Gau-980107.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.000235 0.000459 0.001724 Ang= 0.21 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15282147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1587. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1374 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 832. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1857 650. Error on total polarization charges = 0.02611 SCF Done: E(RB3LYP) = -3262.48176941 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000000354 -0.000001031 -0.000012017 2 8 0.000000358 -0.000002797 0.000004502 3 6 -0.000001651 0.000002770 0.000007535 4 8 0.000010953 0.000011050 -0.000005298 5 6 -0.000028192 0.000112565 0.000061978 6 1 0.000028175 0.000015069 -0.000011732 7 1 -0.000003793 -0.000023000 -0.000000485 8 1 0.000001580 -0.000002604 -0.000003053 9 1 -0.000000911 -0.000000036 -0.000001812 10 1 0.000003994 -0.000002526 -0.000002563 11 35 0.000004468 -0.000023686 0.000008797 12 8 0.000038724 -0.000065390 -0.000136986 13 6 -0.000009379 0.000034234 0.000061754 14 6 -0.000000380 -0.000023399 0.000030324 15 6 -0.000001554 0.000010333 -0.000010379 16 6 -0.000006210 -0.000003468 0.000001801 17 6 -0.000002293 0.000001340 0.000009991 18 6 -0.000013767 -0.000003963 -0.000031918 19 1 -0.000017611 -0.000033426 0.000015226 20 1 0.000002662 0.000002928 0.000001911 21 6 0.000001089 -0.000002870 -0.000008827 22 8 -0.000004816 -0.000002273 0.000010692 23 1 -0.000003238 0.000005128 0.000002946 24 1 -0.000003232 -0.000002747 0.000003525 25 1 0.000005376 -0.000002201 0.000004089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136986 RMS 0.000027067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193684 RMS 0.000026794 Search for a saddle point. Step number 5 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02569 0.00201 0.00263 0.00801 0.00881 Eigenvalues --- 0.01154 0.01336 0.01447 0.01807 0.01893 Eigenvalues --- 0.01950 0.02102 0.02154 0.02729 0.02873 Eigenvalues --- 0.03580 0.03642 0.04212 0.04706 0.05521 Eigenvalues --- 0.05706 0.06543 0.06958 0.07583 0.07929 Eigenvalues --- 0.08194 0.08364 0.10414 0.10859 0.11120 Eigenvalues --- 0.11600 0.12402 0.12782 0.13817 0.14422 Eigenvalues --- 0.17279 0.18164 0.18479 0.18725 0.19318 Eigenvalues --- 0.19747 0.19781 0.21678 0.23544 0.24966 Eigenvalues --- 0.25327 0.28976 0.31363 0.31954 0.33078 Eigenvalues --- 0.33422 0.33545 0.34289 0.34848 0.35628 Eigenvalues --- 0.35749 0.35832 0.36251 0.37162 0.38568 Eigenvalues --- 0.38894 0.40353 0.42277 0.42805 0.45192 Eigenvalues --- 0.50554 0.55506 0.75519 0.83193 Eigenvectors required to have negative eigenvalues: R11 R10 D7 D10 D11 1 -0.63682 0.54307 0.24632 -0.22315 0.20450 D6 A19 A18 A16 A17 1 -0.18132 0.13723 -0.13294 -0.12743 0.12006 RFO step: Lambda0=2.230361357D-07 Lambda=-5.47866641D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01696832 RMS(Int)= 0.00005853 Iteration 2 RMS(Cart)= 0.00019849 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72546 0.00001 0.00000 0.00002 0.00002 2.72549 R2 2.05235 0.00000 0.00000 0.00001 0.00001 2.05235 R3 2.05819 -0.00000 0.00000 -0.00000 -0.00000 2.05819 R4 2.05826 0.00000 0.00000 0.00000 0.00000 2.05827 R5 2.52873 0.00001 0.00000 0.00002 0.00002 2.52875 R6 2.29021 0.00001 0.00000 0.00001 0.00001 2.29022 R7 2.80919 0.00000 0.00000 0.00000 0.00000 2.80919 R8 2.02574 0.00002 0.00000 0.00007 0.00007 2.02581 R9 2.02512 0.00000 0.00000 0.00003 0.00003 2.02515 R10 4.56486 0.00002 0.00000 -0.00103 -0.00103 4.56384 R11 3.92653 -0.00009 0.00000 0.00057 0.00057 3.92710 R12 2.45552 -0.00002 0.00000 0.00020 0.00020 2.45572 R13 2.69388 -0.00001 0.00000 -0.00030 -0.00030 2.69357 R14 2.69902 -0.00003 0.00000 0.00002 0.00002 2.69903 R15 2.60080 -0.00000 0.00000 0.00016 0.00016 2.60095 R16 2.04793 -0.00001 0.00000 -0.00003 -0.00003 2.04790 R17 2.66151 0.00001 0.00000 -0.00009 -0.00009 2.66142 R18 2.05224 -0.00000 0.00000 -0.00001 -0.00001 2.05223 R19 2.66214 0.00000 0.00000 0.00003 0.00003 2.66218 R20 2.73313 -0.00000 0.00000 0.00013 0.00013 2.73326 R21 2.59947 0.00000 0.00000 -0.00002 -0.00002 2.59945 R22 2.04876 0.00000 0.00000 0.00000 0.00000 2.04877 R23 2.04511 0.00002 0.00000 0.00017 0.00017 2.04528 R24 2.32370 -0.00000 0.00000 -0.00008 -0.00008 2.32362 R25 2.09420 0.00000 0.00000 0.00001 0.00001 2.09420 A1 1.83983 -0.00000 0.00000 -0.00001 -0.00001 1.83982 A2 1.92396 0.00000 0.00000 0.00001 0.00001 1.92397 A3 1.92382 0.00000 0.00000 0.00002 0.00002 1.92383 A4 1.92933 -0.00000 0.00000 0.00003 0.00003 1.92936 A5 1.92979 -0.00000 0.00000 -0.00003 -0.00003 1.92976 A6 1.91606 0.00000 0.00000 -0.00001 -0.00001 1.91605 A7 2.02692 0.00004 0.00000 0.00014 0.00014 2.02706 A8 2.16911 0.00001 0.00000 0.00004 0.00004 2.16915 A9 1.94333 -0.00002 0.00000 -0.00018 -0.00018 1.94315 A10 2.17070 0.00001 0.00000 0.00014 0.00014 2.17084 A11 2.06951 0.00000 0.00000 -0.00048 -0.00048 2.06903 A12 2.10017 -0.00002 0.00000 0.00006 0.00006 2.10023 A13 1.66648 0.00002 0.00000 0.00043 0.00043 1.66691 A14 1.54719 -0.00002 0.00000 -0.00131 -0.00131 1.54588 A15 2.10451 0.00001 0.00000 0.00028 0.00028 2.10479 A16 1.58464 -0.00001 0.00000 0.00028 0.00028 1.58492 A17 1.58557 -0.00002 0.00000 -0.00118 -0.00118 1.58439 A18 1.58666 -0.00001 0.00000 0.00027 0.00027 1.58693 A19 1.45624 0.00004 0.00000 0.00150 0.00150 1.45774 A20 2.11991 -0.00019 0.00000 -0.00652 -0.00652 2.11339 A21 2.08555 0.00007 0.00000 0.00099 0.00099 2.08654 A22 2.15442 -0.00010 0.00000 -0.00118 -0.00118 2.15323 A23 2.04314 0.00003 0.00000 0.00018 0.00018 2.04333 A24 2.11313 -0.00001 0.00000 -0.00013 -0.00013 2.11300 A25 2.06000 0.00001 0.00000 0.00016 0.00016 2.06016 A26 2.11006 0.00000 0.00000 -0.00003 -0.00003 2.11002 A27 2.11866 -0.00001 0.00000 -0.00005 -0.00005 2.11861 A28 2.08760 0.00000 0.00000 0.00005 0.00005 2.08766 A29 2.07691 0.00000 0.00000 -0.00000 -0.00000 2.07691 A30 2.06037 0.00001 0.00000 0.00020 0.00020 2.06057 A31 2.08732 -0.00000 0.00000 -0.00007 -0.00007 2.08725 A32 2.13549 -0.00001 0.00000 -0.00013 -0.00013 2.13536 A33 2.11772 -0.00001 0.00000 -0.00023 -0.00023 2.11749 A34 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A35 2.09302 0.00001 0.00000 0.00022 0.00022 2.09324 A36 2.11333 -0.00001 0.00000 0.00003 0.00003 2.11336 A37 2.07344 -0.00002 0.00000 -0.00052 -0.00052 2.07291 A38 2.09612 0.00003 0.00000 0.00050 0.00050 2.09662 A39 2.20643 -0.00000 0.00000 -0.00008 -0.00008 2.20635 A40 1.99633 0.00000 0.00000 0.00003 0.00003 1.99637 A41 2.08042 -0.00000 0.00000 0.00005 0.00005 2.08047 A42 3.21367 -0.00000 0.00000 -0.00088 -0.00088 3.21279 A43 3.06947 0.00003 0.00000 0.00155 0.00155 3.07101 D1 3.13446 -0.00000 0.00000 0.00030 0.00030 3.13475 D2 -1.06633 -0.00001 0.00000 0.00033 0.00033 -1.06600 D3 1.05159 -0.00000 0.00000 0.00033 0.00033 1.05192 D4 -0.00215 -0.00000 0.00000 0.00002 0.00002 -0.00213 D5 3.12986 -0.00000 0.00000 -0.00001 -0.00001 3.12985 D6 -3.06321 0.00001 0.00000 0.00082 0.00082 -3.06239 D7 -0.06446 0.00000 0.00000 -0.00026 -0.00026 -0.06472 D8 1.58102 0.00000 0.00000 0.00033 0.00033 1.58135 D9 -1.48845 -0.00003 0.00000 -0.00122 -0.00122 -1.48967 D10 0.06879 0.00001 0.00000 0.00079 0.00079 0.06958 D11 3.06754 0.00000 0.00000 -0.00029 -0.00029 3.06725 D12 -1.57017 -0.00000 0.00000 0.00029 0.00030 -1.56987 D13 1.64355 -0.00003 0.00000 -0.00125 -0.00125 1.64230 D14 -1.81726 -0.00004 0.00000 -0.01990 -0.01990 -1.83716 D15 0.25206 -0.00004 0.00000 -0.02036 -0.02035 0.23171 D16 2.35857 -0.00003 0.00000 -0.02000 -0.02000 2.33856 D17 -2.64097 0.00004 0.00000 0.02370 0.02370 -2.61727 D18 0.51430 0.00002 0.00000 0.02444 0.02444 0.53874 D19 -3.13153 -0.00000 0.00000 0.00178 0.00178 -3.12976 D20 0.01003 -0.00000 0.00000 0.00126 0.00126 0.01130 D21 -0.00276 0.00001 0.00000 0.00107 0.00107 -0.00168 D22 3.13881 0.00001 0.00000 0.00056 0.00056 3.13937 D23 3.13509 0.00001 0.00000 -0.00135 -0.00135 3.13374 D24 0.02010 -0.00000 0.00000 -0.00184 -0.00184 0.01826 D25 0.00687 -0.00001 0.00000 -0.00064 -0.00064 0.00622 D26 -3.10813 -0.00002 0.00000 -0.00112 -0.00112 -3.10925 D27 -0.00400 -0.00001 0.00000 -0.00079 -0.00079 -0.00479 D28 -3.14062 -0.00000 0.00000 -0.00034 -0.00034 -3.14096 D29 3.13762 -0.00001 0.00000 -0.00026 -0.00026 3.13736 D30 0.00100 0.00000 0.00000 0.00019 0.00019 0.00119 D31 0.00667 -0.00000 0.00000 0.00003 0.00003 0.00670 D32 -3.13921 0.00000 0.00000 0.00018 0.00018 -3.13903 D33 -3.13986 -0.00001 0.00000 -0.00042 -0.00042 -3.14028 D34 -0.00256 -0.00000 0.00000 -0.00026 -0.00026 -0.00282 D35 -0.00252 0.00000 0.00000 0.00041 0.00041 -0.00211 D36 3.13103 0.00001 0.00000 0.00009 0.00009 3.13112 D37 -3.13969 -0.00000 0.00000 0.00025 0.00025 -3.13945 D38 -0.00614 0.00000 0.00000 -0.00007 -0.00007 -0.00622 D39 3.14119 -0.00001 0.00000 -0.00056 -0.00056 3.14062 D40 -0.00076 -0.00000 0.00000 -0.00053 -0.00053 -0.00129 D41 -0.00489 -0.00000 0.00000 -0.00040 -0.00040 -0.00529 D42 3.13635 0.00000 0.00000 -0.00037 -0.00037 3.13599 D43 -0.00429 0.00000 0.00000 -0.00009 -0.00009 -0.00438 D44 3.11036 0.00001 0.00000 0.00039 0.00039 3.11075 D45 -3.13774 -0.00000 0.00000 0.00024 0.00024 -3.13750 D46 -0.02309 0.00001 0.00000 0.00071 0.00071 -0.02238 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.053793 0.001800 NO RMS Displacement 0.016971 0.001200 NO Predicted change in Energy=-2.634509D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069474 0.015121 0.007132 2 8 0 -0.002485 -0.020299 1.447404 3 6 0 1.224864 -0.028563 1.980522 4 8 0 2.249976 -0.010552 1.334306 5 6 0 1.169180 -0.049326 3.465895 6 1 0 2.088114 0.016920 4.013968 7 1 0 0.226585 0.004010 3.972973 8 1 0 -1.128683 0.009635 -0.232802 9 1 0 0.403119 0.921113 -0.369798 10 1 0 0.422884 -0.860221 -0.414402 11 35 0 1.184277 -2.456156 3.664765 12 8 0 1.004222 2.022046 3.436846 13 6 0 2.008796 2.779808 3.761440 14 6 0 1.766016 4.055125 4.349936 15 6 0 2.806181 4.888620 4.693040 16 6 0 4.147118 4.513234 4.482183 17 6 0 4.399472 3.256012 3.898810 18 6 0 3.371983 2.412687 3.544897 19 1 0 3.586912 1.463260 3.071822 20 1 0 5.427427 2.960023 3.722444 21 6 0 5.210080 5.418281 4.860353 22 8 0 6.417033 5.219707 4.734783 23 1 0 4.862336 6.373137 5.302437 24 1 0 2.594182 5.855099 5.140653 25 1 0 0.737183 4.350454 4.519328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442265 0.000000 3 C 2.360400 1.338159 0.000000 4 O 2.672433 2.255319 1.211930 0.000000 5 C 3.674433 2.334084 1.486561 2.390250 0.000000 6 H 4.550816 3.310474 2.209564 2.684687 1.072013 7 H 3.976892 2.536052 2.228785 3.325190 1.071661 8 H 1.086058 2.022947 3.231014 3.724456 4.354769 9 H 1.089148 2.086384 2.664799 2.680084 4.030030 10 H 1.089188 2.086320 2.659039 2.667992 4.033759 11 Br 4.588832 3.501213 2.954916 3.542278 2.415080 12 O 4.116249 3.023658 2.524789 3.178684 2.078133 13 C 5.104658 4.152182 3.416601 3.706111 2.965855 14 C 6.208913 5.306729 4.752208 5.085074 4.240785 15 C 7.346981 6.520755 5.834125 5.965933 5.344995 16 C 7.618317 6.854342 5.951957 5.828630 5.542374 17 C 6.754259 6.010061 4.954433 4.676266 4.641924 18 C 5.487051 4.658962 3.607920 3.466656 3.304555 19 H 4.985839 4.209923 2.999290 2.641682 2.878999 20 H 7.258920 6.598642 5.443112 4.962229 5.220600 21 C 8.978953 8.270261 7.337812 7.118108 6.940325 22 O 9.566252 8.914861 7.879652 7.502215 7.544054 23 H 9.632621 8.910881 8.077629 7.957511 7.632845 24 H 8.219091 7.409661 6.817547 7.000902 6.300609 25 H 6.309178 5.393265 5.085190 5.608145 4.544712 6 7 8 9 10 6 H 0.000000 7 H 1.862025 0.000000 8 H 5.327560 4.418748 0.000000 9 H 4.782696 4.442061 1.787730 0.000000 10 H 4.811739 4.475990 1.788013 1.782002 0.000000 11 Br 2.656119 2.657928 5.159549 5.319197 4.445934 12 O 2.351260 2.228142 4.697382 4.007982 4.845362 13 C 2.775538 3.305461 5.785465 4.806254 5.762168 14 C 4.064938 4.350112 6.763636 5.827127 6.975926 15 C 4.970938 5.570658 7.971925 6.866451 8.050792 16 C 4.967451 5.996913 8.387346 7.103701 8.168261 17 C 3.980874 5.290936 7.626906 6.296317 7.166619 18 C 2.758269 3.984783 6.348359 5.134567 5.923272 19 H 2.286030 3.772702 5.938889 4.719662 5.250085 20 H 4.460701 5.987448 8.205568 6.793178 7.533472 21 C 6.295851 7.411949 9.765941 8.407489 9.495256 22 O 6.806476 8.130528 10.428787 8.983419 9.970429 23 H 7.053933 7.988958 10.345306 9.043419 10.232910 24 H 5.967400 6.419052 8.769447 7.714276 8.981576 25 H 4.567266 4.410305 6.701262 5.981265 7.182730 11 12 13 14 15 11 Br 0.000000 12 O 4.487612 0.000000 13 C 5.301367 1.299513 0.000000 14 C 6.573025 2.355308 1.425378 0.000000 15 C 7.591684 3.611417 2.439425 1.376364 0.000000 16 C 7.617020 4.144459 2.845463 2.428373 1.408363 17 C 6.559049 3.641952 2.441511 2.788761 2.415531 18 C 5.339106 2.402201 1.428268 2.434095 2.787223 19 H 4.635305 2.667541 2.167792 3.415700 3.869236 20 H 6.880599 4.530575 3.423600 3.872845 3.395950 21 C 8.924308 5.590173 4.291547 3.739024 2.467239 22 O 9.351232 6.419362 5.131575 4.810023 3.626240 23 H 9.703943 6.107166 4.840391 3.983420 2.608243 24 H 8.558215 4.485893 3.420866 2.133307 1.085994 25 H 6.874599 2.581581 2.158315 1.083702 2.144890 16 17 18 19 20 16 C 0.000000 17 C 1.408763 0.000000 18 C 2.427270 1.375568 0.000000 19 H 3.406654 2.134977 1.082315 0.000000 20 H 2.151479 1.084161 2.134467 2.459899 0.000000 21 C 1.446379 2.501411 3.760668 4.634190 2.717556 22 O 2.390696 2.936920 4.309005 4.988579 2.666519 23 H 2.154900 3.449765 4.582059 5.541593 3.803296 24 H 2.155410 3.399485 3.873192 4.955182 4.291860 25 H 3.414020 3.872365 3.412716 4.307217 4.956482 21 22 23 24 25 21 C 0.000000 22 O 1.229608 0.000000 23 H 1.108203 2.017354 0.000000 24 H 2.666890 3.896491 2.332179 0.000000 25 H 4.611222 5.750019 4.660622 2.469504 0.000000 Stoichiometry C10H10BrO4(1-) Framework group C1[X(C10H10BrO4)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820317 2.914895 -0.843024 2 8 0 -2.462272 1.847785 0.058757 3 6 0 -1.757251 0.840733 -0.469884 4 8 0 -1.417377 0.781424 -1.631668 5 6 0 -1.433632 -0.188286 0.552981 6 1 0 -0.807664 -1.011657 0.271134 7 1 0 -1.708583 -0.037954 1.577803 8 1 0 -3.384958 3.622566 -0.243102 9 1 0 -1.923908 3.384716 -1.245470 10 1 0 -3.432264 2.530062 -1.657736 11 35 0 -3.413002 -1.519815 0.176509 12 8 0 0.233190 0.935114 1.080534 13 6 0 1.429232 0.565615 0.731698 14 6 0 2.538753 0.901905 1.560900 15 6 0 3.820253 0.538414 1.214476 16 6 0 4.084378 -0.182675 0.033902 17 6 0 2.995956 -0.518571 -0.795029 18 6 0 1.709458 -0.158769 -0.466921 19 1 0 0.890970 -0.401944 -1.132015 20 1 0 3.187837 -1.065016 -1.711536 21 6 0 5.445848 -0.547351 -0.290789 22 8 0 5.817295 -1.173163 -1.281910 23 1 0 6.198485 -0.211795 0.450193 24 1 0 4.648248 0.806429 1.864070 25 1 0 2.344172 1.453391 2.473267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7882489 0.1673981 0.1541086 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 523 symmetry adapted cartesian basis functions of A symmetry. There are 491 symmetry adapted basis functions of A symmetry. 491 basis functions, 768 primitive gaussians, 523 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1217.6786825962 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 25. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 491 RedAO= T EigKep= 1.05D-06 NBF= 491 NBsUse= 491 1.00D-06 EigRej= -1.00D+00 NBFU= 491 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261988/Gau-980107.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000837 -0.000372 -0.001427 Ang= -0.19 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15390675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 298. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1384 717. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 298. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1758 108. Error on total polarization charges = 0.02611 SCF Done: E(RB3LYP) = -3262.48177099 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000002860 -0.000000269 -0.000003873 2 8 0.000002519 0.000000985 -0.000001998 3 6 0.000000360 -0.000000285 -0.000002394 4 8 0.000001941 -0.000000991 0.000000145 5 6 -0.000001333 0.000006183 0.000002560 6 1 0.000001043 0.000003570 0.000000021 7 1 -0.000002350 -0.000001588 -0.000002620 8 1 0.000003865 -0.000000471 -0.000003627 9 1 0.000003840 -0.000000170 -0.000001924 10 1 0.000004289 -0.000000309 -0.000001736 11 35 -0.000001147 -0.000001759 -0.000000883 12 8 0.000001817 -0.000005168 -0.000003791 13 6 0.000000279 0.000002472 0.000000649 14 6 -0.000001655 -0.000000713 -0.000000420 15 6 -0.000002145 0.000000804 -0.000000357 16 6 -0.000001357 -0.000000123 0.000002297 17 6 -0.000001238 0.000000531 0.000002629 18 6 -0.000000884 -0.000001426 0.000000829 19 1 -0.000000365 -0.000001684 0.000002873 20 1 -0.000000809 0.000000084 0.000003834 21 6 -0.000002146 0.000000209 0.000002506 22 8 -0.000001269 -0.000000405 0.000004849 23 1 -0.000002357 0.000000346 0.000002522 24 1 -0.000002369 -0.000000065 0.000000127 25 1 -0.000001388 0.000000243 -0.000002217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006183 RMS 0.000002193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006141 RMS 0.000001177 Search for a saddle point. Step number 6 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02606 0.00202 0.00263 0.00793 0.00881 Eigenvalues --- 0.01165 0.01338 0.01460 0.01807 0.01893 Eigenvalues --- 0.01951 0.02102 0.02154 0.02729 0.02873 Eigenvalues --- 0.03580 0.03665 0.04214 0.04715 0.05518 Eigenvalues --- 0.05704 0.06543 0.06958 0.07583 0.07940 Eigenvalues --- 0.08195 0.08364 0.10412 0.10858 0.11121 Eigenvalues --- 0.11599 0.12402 0.12783 0.13818 0.14422 Eigenvalues --- 0.17277 0.18164 0.18479 0.18725 0.19318 Eigenvalues --- 0.19747 0.19785 0.21681 0.23546 0.24966 Eigenvalues --- 0.25330 0.28977 0.31364 0.31954 0.33079 Eigenvalues --- 0.33421 0.33547 0.34289 0.34848 0.35628 Eigenvalues --- 0.35749 0.35828 0.36251 0.37161 0.38568 Eigenvalues --- 0.38894 0.40353 0.42277 0.42805 0.45191 Eigenvalues --- 0.50554 0.55507 0.75519 0.83192 Eigenvectors required to have negative eigenvalues: R11 R10 D7 D10 D11 1 -0.63674 0.54269 0.24457 -0.22499 0.20395 D6 A19 A18 A16 A14 1 -0.18438 0.13721 -0.13346 -0.12901 0.12117 RFO step: Lambda0=8.309877422D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027379 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72549 0.00000 0.00000 0.00000 0.00000 2.72549 R2 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R3 2.05819 0.00000 0.00000 0.00000 0.00000 2.05819 R4 2.05827 -0.00000 0.00000 -0.00000 -0.00000 2.05827 R5 2.52875 0.00000 0.00000 -0.00000 -0.00000 2.52875 R6 2.29022 0.00000 0.00000 -0.00000 -0.00000 2.29021 R7 2.80919 0.00000 0.00000 0.00001 0.00001 2.80920 R8 2.02581 0.00000 0.00000 0.00000 0.00000 2.02581 R9 2.02515 0.00000 0.00000 0.00000 0.00000 2.02515 R10 4.56384 0.00000 0.00000 -0.00011 -0.00011 4.56373 R11 3.92710 -0.00001 0.00000 0.00005 0.00005 3.92715 R12 2.45572 -0.00000 0.00000 -0.00001 -0.00001 2.45571 R13 2.69357 -0.00000 0.00000 0.00000 0.00000 2.69358 R14 2.69903 -0.00000 0.00000 0.00000 0.00000 2.69904 R15 2.60095 -0.00000 0.00000 -0.00000 -0.00000 2.60095 R16 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R17 2.66142 0.00000 0.00000 0.00000 0.00000 2.66142 R18 2.05223 -0.00000 0.00000 -0.00000 -0.00000 2.05223 R19 2.66218 0.00000 0.00000 0.00000 0.00000 2.66218 R20 2.73326 0.00000 0.00000 -0.00000 -0.00000 2.73326 R21 2.59945 0.00000 0.00000 -0.00000 -0.00000 2.59945 R22 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R23 2.04528 0.00000 0.00000 0.00000 0.00000 2.04528 R24 2.32362 0.00000 0.00000 0.00000 0.00000 2.32362 R25 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A1 1.83982 -0.00000 0.00000 -0.00000 -0.00000 1.83982 A2 1.92397 -0.00000 0.00000 -0.00001 -0.00001 1.92396 A3 1.92383 0.00000 0.00000 0.00001 0.00001 1.92384 A4 1.92936 0.00000 0.00000 -0.00000 -0.00000 1.92936 A5 1.92976 0.00000 0.00000 0.00000 0.00000 1.92977 A6 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A7 2.02706 0.00000 0.00000 0.00001 0.00001 2.02707 A8 2.16915 0.00000 0.00000 0.00000 0.00000 2.16916 A9 1.94315 -0.00000 0.00000 -0.00001 -0.00001 1.94314 A10 2.17084 0.00000 0.00000 0.00000 0.00000 2.17084 A11 2.06903 0.00000 0.00000 -0.00001 -0.00001 2.06902 A12 2.10023 -0.00000 0.00000 -0.00002 -0.00002 2.10021 A13 1.66691 -0.00000 0.00000 0.00003 0.00003 1.66694 A14 1.54588 -0.00000 0.00000 -0.00010 -0.00010 1.54578 A15 2.10479 0.00000 0.00000 0.00001 0.00001 2.10480 A16 1.58492 0.00000 0.00000 0.00007 0.00007 1.58499 A17 1.58439 -0.00000 0.00000 -0.00005 -0.00005 1.58434 A18 1.58693 -0.00000 0.00000 0.00002 0.00002 1.58696 A19 1.45774 0.00000 0.00000 0.00003 0.00003 1.45778 A20 2.11339 -0.00000 0.00000 -0.00002 -0.00002 2.11337 A21 2.08654 -0.00000 0.00000 0.00001 0.00001 2.08654 A22 2.15323 -0.00000 0.00000 -0.00001 -0.00001 2.15323 A23 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 A24 2.11300 -0.00000 0.00000 0.00000 0.00000 2.11300 A25 2.06016 0.00000 0.00000 -0.00000 -0.00000 2.06016 A26 2.11002 0.00000 0.00000 0.00000 0.00000 2.11003 A27 2.11861 -0.00000 0.00000 -0.00000 -0.00000 2.11861 A28 2.08766 -0.00000 0.00000 -0.00000 -0.00000 2.08766 A29 2.07691 0.00000 0.00000 0.00000 0.00000 2.07691 A30 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 A31 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A32 2.13536 -0.00000 0.00000 -0.00000 -0.00000 2.13536 A33 2.11749 0.00000 0.00000 0.00000 0.00000 2.11749 A34 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A35 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A36 2.11336 -0.00000 0.00000 -0.00000 -0.00000 2.11335 A37 2.07291 0.00000 0.00000 0.00000 0.00000 2.07292 A38 2.09662 0.00000 0.00000 -0.00000 -0.00000 2.09662 A39 2.20635 -0.00000 0.00000 -0.00000 -0.00000 2.20635 A40 1.99637 0.00000 0.00000 0.00000 0.00000 1.99637 A41 2.08047 0.00000 0.00000 -0.00000 -0.00000 2.08047 A42 3.21279 -0.00000 0.00000 -0.00007 -0.00007 3.21272 A43 3.07101 0.00000 0.00000 0.00002 0.00002 3.07103 D1 3.13475 -0.00000 0.00000 -0.00021 -0.00021 3.13455 D2 -1.06600 -0.00000 0.00000 -0.00022 -0.00022 -1.06622 D3 1.05192 -0.00000 0.00000 -0.00021 -0.00021 1.05170 D4 -0.00213 -0.00000 0.00000 -0.00003 -0.00003 -0.00216 D5 3.12985 -0.00000 0.00000 -0.00002 -0.00002 3.12983 D6 -3.06239 0.00000 0.00000 0.00013 0.00013 -3.06225 D7 -0.06472 0.00000 0.00000 -0.00000 -0.00000 -0.06472 D8 1.58135 0.00000 0.00000 0.00004 0.00004 1.58139 D9 -1.48967 -0.00000 0.00000 0.00002 0.00002 -1.48965 D10 0.06958 0.00000 0.00000 0.00014 0.00014 0.06972 D11 3.06725 0.00000 0.00000 0.00001 0.00001 3.06726 D12 -1.56987 -0.00000 0.00000 0.00005 0.00005 -1.56982 D13 1.64230 -0.00000 0.00000 0.00003 0.00003 1.64233 D14 -1.83716 -0.00000 0.00000 -0.00028 -0.00028 -1.83744 D15 0.23171 -0.00000 0.00000 -0.00029 -0.00029 0.23142 D16 2.33856 -0.00000 0.00000 -0.00028 -0.00028 2.33829 D17 -2.61727 -0.00000 0.00000 -0.00005 -0.00005 -2.61731 D18 0.53874 -0.00000 0.00000 -0.00005 -0.00005 0.53869 D19 -3.12976 0.00000 0.00000 0.00002 0.00002 -3.12973 D20 0.01130 -0.00000 0.00000 0.00001 0.00001 0.01131 D21 -0.00168 0.00000 0.00000 0.00003 0.00003 -0.00166 D22 3.13937 0.00000 0.00000 0.00001 0.00001 3.13938 D23 3.13374 0.00000 0.00000 -0.00002 -0.00002 3.13372 D24 0.01826 -0.00000 0.00000 -0.00003 -0.00003 0.01823 D25 0.00622 -0.00000 0.00000 -0.00002 -0.00002 0.00620 D26 -3.10925 -0.00000 0.00000 -0.00003 -0.00003 -3.10929 D27 -0.00479 -0.00000 0.00000 -0.00001 -0.00001 -0.00480 D28 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D29 3.13736 -0.00000 0.00000 0.00000 0.00000 3.13737 D30 0.00119 0.00000 0.00000 0.00001 0.00001 0.00120 D31 0.00670 -0.00000 0.00000 -0.00001 -0.00001 0.00670 D32 -3.13903 0.00000 0.00000 -0.00001 -0.00001 -3.13903 D33 -3.14028 -0.00000 0.00000 -0.00001 -0.00001 -3.14029 D34 -0.00282 -0.00000 0.00000 -0.00001 -0.00001 -0.00284 D35 -0.00211 0.00000 0.00000 0.00001 0.00001 -0.00210 D36 3.13112 0.00000 0.00000 0.00001 0.00001 3.13113 D37 -3.13945 0.00000 0.00000 0.00001 0.00001 -3.13944 D38 -0.00622 0.00000 0.00000 0.00001 0.00001 -0.00621 D39 3.14062 -0.00000 0.00000 -0.00001 -0.00001 3.14061 D40 -0.00129 -0.00000 0.00000 -0.00001 -0.00001 -0.00130 D41 -0.00529 -0.00000 0.00000 -0.00001 -0.00001 -0.00530 D42 3.13599 -0.00000 0.00000 -0.00001 -0.00001 3.13597 D43 -0.00438 0.00000 0.00000 0.00001 0.00001 -0.00437 D44 3.11075 0.00000 0.00000 0.00002 0.00002 3.11077 D45 -3.13750 0.00000 0.00000 0.00000 0.00000 -3.13750 D46 -0.02238 0.00000 0.00000 0.00002 0.00002 -0.02236 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001014 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-1.712897D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4423 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0861 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0892 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3382 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2119 -DE/DX = 0.0 ! ! R7 R(3,5) 1.4866 -DE/DX = 0.0 ! ! R8 R(5,6) 1.072 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0717 -DE/DX = 0.0 ! ! R10 R(5,11) 2.4151 -DE/DX = 0.0 ! ! R11 R(5,12) 2.0781 -DE/DX = 0.0 ! ! R12 R(12,13) 1.2995 -DE/DX = 0.0 ! ! R13 R(13,14) 1.4254 -DE/DX = 0.0 ! ! R14 R(13,18) 1.4283 -DE/DX = 0.0 ! ! R15 R(14,15) 1.3764 -DE/DX = 0.0 ! ! R16 R(14,25) 1.0837 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4084 -DE/DX = 0.0 ! ! R18 R(15,24) 1.086 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4088 -DE/DX = 0.0 ! ! R20 R(16,21) 1.4464 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3756 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0842 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0823 -DE/DX = 0.0 ! ! R24 R(21,22) 1.2296 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,8) 105.414 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.2352 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.2275 -DE/DX = 0.0 ! ! A4 A(8,1,9) 110.5442 -DE/DX = 0.0 ! ! A5 A(8,1,10) 110.5672 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.7815 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.1421 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.2834 -DE/DX = 0.0 ! ! A9 A(2,3,5) 111.3342 -DE/DX = 0.0 ! ! A10 A(4,3,5) 124.3799 -DE/DX = 0.0 ! ! A11 A(3,5,6) 118.5467 -DE/DX = 0.0 ! ! A12 A(3,5,7) 120.3343 -DE/DX = 0.0 ! ! A13 A(3,5,11) 95.5068 -DE/DX = 0.0 ! ! A14 A(3,5,12) 88.5723 -DE/DX = 0.0 ! ! A15 A(6,5,7) 120.5959 -DE/DX = 0.0 ! ! A16 A(6,5,11) 90.8094 -DE/DX = 0.0 ! ! A17 A(6,5,12) 90.779 -DE/DX = 0.0 ! ! A18 A(7,5,11) 90.9245 -DE/DX = 0.0 ! ! A19 A(7,5,12) 83.5226 -DE/DX = 0.0 ! ! A20 A(5,12,13) 121.0885 -DE/DX = 0.0 ! ! A21 A(12,13,14) 119.5499 -DE/DX = 0.0 ! ! A22 A(12,13,18) 123.3713 -DE/DX = 0.0 ! ! A23 A(14,13,18) 117.074 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.0659 -DE/DX = 0.0 ! ! A25 A(13,14,25) 118.0386 -DE/DX = 0.0 ! ! A26 A(15,14,25) 120.8955 -DE/DX = 0.0 ! ! A27 A(14,15,16) 121.3872 -DE/DX = 0.0 ! ! A28 A(14,15,24) 119.6139 -DE/DX = 0.0 ! ! A29 A(16,15,24) 118.9982 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.0618 -DE/DX = 0.0 ! ! A31 A(15,16,21) 119.5906 -DE/DX = 0.0 ! ! A32 A(17,16,21) 122.3471 -DE/DX = 0.0 ! ! A33 A(16,17,18) 121.3231 -DE/DX = 0.0 ! ! A34 A(16,17,20) 118.7412 -DE/DX = 0.0 ! ! A35 A(18,17,20) 119.9339 -DE/DX = 0.0 ! ! A36 A(13,18,17) 121.0863 -DE/DX = 0.0 ! ! A37 A(13,18,19) 118.7692 -DE/DX = 0.0 ! ! A38 A(17,18,19) 120.1275 -DE/DX = 0.0 ! ! A39 A(16,21,22) 126.4143 -DE/DX = 0.0 ! ! A40 A(16,21,23) 114.3834 -DE/DX = 0.0 ! ! A41 A(22,21,23) 119.2023 -DE/DX = 0.0 ! ! A42 L(11,5,12,3,-1) 184.0791 -DE/DX = 0.0 ! ! A43 L(11,5,12,3,-2) 175.956 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.6082 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -61.0774 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 60.2704 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -0.1221 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) 179.327 -DE/DX = 0.0 ! ! D6 D(2,3,5,6) -175.4618 -DE/DX = 0.0 ! ! D7 D(2,3,5,7) -3.7079 -DE/DX = 0.0 ! ! D8 D(2,3,5,11) 90.6045 -DE/DX = 0.0 ! ! D9 D(2,3,5,12) -85.3515 -DE/DX = 0.0 ! ! D10 D(4,3,5,6) 3.9867 -DE/DX = 0.0 ! ! D11 D(4,3,5,7) 175.7405 -DE/DX = 0.0 ! ! D12 D(4,3,5,11) -89.9471 -DE/DX = 0.0 ! ! D13 D(4,3,5,12) 94.0969 -DE/DX = 0.0 ! ! D14 D(3,5,12,13) -105.2614 -DE/DX = 0.0 ! ! D15 D(6,5,12,13) 13.2758 -DE/DX = 0.0 ! ! D16 D(7,5,12,13) 133.9898 -DE/DX = 0.0 ! ! D17 D(5,12,13,14) -149.9583 -DE/DX = 0.0 ! ! D18 D(5,12,13,18) 30.8675 -DE/DX = 0.0 ! ! D19 D(12,13,14,15) -179.3219 -DE/DX = 0.0 ! ! D20 D(12,13,14,25) 0.6472 -DE/DX = 0.0 ! ! D21 D(18,13,14,15) -0.0964 -DE/DX = 0.0 ! ! D22 D(18,13,14,25) 179.8727 -DE/DX = 0.0 ! ! D23 D(12,13,18,17) 179.5498 -DE/DX = 0.0 ! ! D24 D(12,13,18,19) 1.0462 -DE/DX = 0.0 ! ! D25 D(14,13,18,17) 0.3566 -DE/DX = 0.0 ! ! D26 D(14,13,18,19) -178.147 -DE/DX = 0.0 ! ! D27 D(13,14,15,16) -0.2742 -DE/DX = 0.0 ! ! D28 D(13,14,15,24) -179.9635 -DE/DX = 0.0 ! ! D29 D(25,14,15,16) 179.7576 -DE/DX = 0.0 ! ! D30 D(25,14,15,24) 0.0683 -DE/DX = 0.0 ! ! D31 D(14,15,16,17) 0.384 -DE/DX = 0.0 ! ! D32 D(14,15,16,21) -179.8529 -DE/DX = 0.0 ! ! D33 D(24,15,16,17) -179.9248 -DE/DX = 0.0 ! ! D34 D(24,15,16,21) -0.1617 -DE/DX = 0.0 ! ! D35 D(15,16,17,18) -0.1208 -DE/DX = 0.0 ! ! D36 D(15,16,17,20) 179.3998 -DE/DX = 0.0 ! ! D37 D(21,16,17,18) -179.877 -DE/DX = 0.0 ! ! D38 D(21,16,17,20) -0.3563 -DE/DX = 0.0 ! ! D39 D(15,16,21,22) 179.9445 -DE/DX = 0.0 ! ! D40 D(15,16,21,23) -0.0738 -DE/DX = 0.0 ! ! D41 D(17,16,21,22) -0.303 -DE/DX = 0.0 ! ! D42 D(17,16,21,23) 179.6787 -DE/DX = 0.0 ! ! D43 D(16,17,18,13) -0.2508 -DE/DX = 0.0 ! ! D44 D(16,17,18,19) 178.2327 -DE/DX = 0.0 ! ! D45 D(20,17,18,13) -179.7658 -DE/DX = 0.0 ! ! D46 D(20,17,18,19) -1.2823 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069474 0.015121 0.007132 2 8 0 -0.002485 -0.020299 1.447404 3 6 0 1.224864 -0.028563 1.980522 4 8 0 2.249976 -0.010552 1.334306 5 6 0 1.169180 -0.049326 3.465895 6 1 0 2.088114 0.016920 4.013968 7 1 0 0.226585 0.004010 3.972973 8 1 0 -1.128683 0.009635 -0.232802 9 1 0 0.403119 0.921113 -0.369798 10 1 0 0.422884 -0.860221 -0.414402 11 35 0 1.184277 -2.456156 3.664765 12 8 0 1.004222 2.022046 3.436846 13 6 0 2.008796 2.779808 3.761440 14 6 0 1.766016 4.055125 4.349936 15 6 0 2.806181 4.888620 4.693040 16 6 0 4.147118 4.513234 4.482183 17 6 0 4.399472 3.256012 3.898810 18 6 0 3.371983 2.412687 3.544897 19 1 0 3.586912 1.463260 3.071822 20 1 0 5.427427 2.960023 3.722444 21 6 0 5.210080 5.418281 4.860353 22 8 0 6.417033 5.219707 4.734783 23 1 0 4.862336 6.373137 5.302437 24 1 0 2.594182 5.855099 5.140653 25 1 0 0.737183 4.350454 4.519328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442265 0.000000 3 C 2.360400 1.338159 0.000000 4 O 2.672433 2.255319 1.211930 0.000000 5 C 3.674433 2.334084 1.486561 2.390250 0.000000 6 H 4.550816 3.310474 2.209564 2.684687 1.072013 7 H 3.976892 2.536052 2.228785 3.325190 1.071661 8 H 1.086058 2.022947 3.231014 3.724456 4.354769 9 H 1.089148 2.086384 2.664799 2.680084 4.030030 10 H 1.089188 2.086320 2.659039 2.667992 4.033759 11 Br 4.588832 3.501213 2.954916 3.542278 2.415080 12 O 4.116249 3.023658 2.524789 3.178684 2.078133 13 C 5.104658 4.152182 3.416601 3.706111 2.965855 14 C 6.208913 5.306729 4.752208 5.085074 4.240785 15 C 7.346981 6.520755 5.834125 5.965933 5.344995 16 C 7.618317 6.854342 5.951957 5.828630 5.542374 17 C 6.754259 6.010061 4.954433 4.676266 4.641924 18 C 5.487051 4.658962 3.607920 3.466656 3.304555 19 H 4.985839 4.209923 2.999290 2.641682 2.878999 20 H 7.258920 6.598642 5.443112 4.962229 5.220600 21 C 8.978953 8.270261 7.337812 7.118108 6.940325 22 O 9.566252 8.914861 7.879652 7.502215 7.544054 23 H 9.632621 8.910881 8.077629 7.957511 7.632845 24 H 8.219091 7.409661 6.817547 7.000902 6.300609 25 H 6.309178 5.393265 5.085190 5.608145 4.544712 6 7 8 9 10 6 H 0.000000 7 H 1.862025 0.000000 8 H 5.327560 4.418748 0.000000 9 H 4.782696 4.442061 1.787730 0.000000 10 H 4.811739 4.475990 1.788013 1.782002 0.000000 11 Br 2.656119 2.657928 5.159549 5.319197 4.445934 12 O 2.351260 2.228142 4.697382 4.007982 4.845362 13 C 2.775538 3.305461 5.785465 4.806254 5.762168 14 C 4.064938 4.350112 6.763636 5.827127 6.975926 15 C 4.970938 5.570658 7.971925 6.866451 8.050792 16 C 4.967451 5.996913 8.387346 7.103701 8.168261 17 C 3.980874 5.290936 7.626906 6.296317 7.166619 18 C 2.758269 3.984783 6.348359 5.134567 5.923272 19 H 2.286030 3.772702 5.938889 4.719662 5.250085 20 H 4.460701 5.987448 8.205568 6.793178 7.533472 21 C 6.295851 7.411949 9.765941 8.407489 9.495256 22 O 6.806476 8.130528 10.428787 8.983419 9.970429 23 H 7.053933 7.988958 10.345306 9.043419 10.232910 24 H 5.967400 6.419052 8.769447 7.714276 8.981576 25 H 4.567266 4.410305 6.701262 5.981265 7.182730 11 12 13 14 15 11 Br 0.000000 12 O 4.487612 0.000000 13 C 5.301367 1.299513 0.000000 14 C 6.573025 2.355308 1.425378 0.000000 15 C 7.591684 3.611417 2.439425 1.376364 0.000000 16 C 7.617020 4.144459 2.845463 2.428373 1.408363 17 C 6.559049 3.641952 2.441511 2.788761 2.415531 18 C 5.339106 2.402201 1.428268 2.434095 2.787223 19 H 4.635305 2.667541 2.167792 3.415700 3.869236 20 H 6.880599 4.530575 3.423600 3.872845 3.395950 21 C 8.924308 5.590173 4.291547 3.739024 2.467239 22 O 9.351232 6.419362 5.131575 4.810023 3.626240 23 H 9.703943 6.107166 4.840391 3.983420 2.608243 24 H 8.558215 4.485893 3.420866 2.133307 1.085994 25 H 6.874599 2.581581 2.158315 1.083702 2.144890 16 17 18 19 20 16 C 0.000000 17 C 1.408763 0.000000 18 C 2.427270 1.375568 0.000000 19 H 3.406654 2.134977 1.082315 0.000000 20 H 2.151479 1.084161 2.134467 2.459899 0.000000 21 C 1.446379 2.501411 3.760668 4.634190 2.717556 22 O 2.390696 2.936920 4.309005 4.988579 2.666519 23 H 2.154900 3.449765 4.582059 5.541593 3.803296 24 H 2.155410 3.399485 3.873192 4.955182 4.291860 25 H 3.414020 3.872365 3.412716 4.307217 4.956482 21 22 23 24 25 21 C 0.000000 22 O 1.229608 0.000000 23 H 1.108203 2.017354 0.000000 24 H 2.666890 3.896491 2.332179 0.000000 25 H 4.611222 5.750019 4.660622 2.469504 0.000000 Stoichiometry C10H10BrO4(1-) Framework group C1[X(C10H10BrO4)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820317 2.914895 -0.843024 2 8 0 -2.462272 1.847785 0.058757 3 6 0 -1.757251 0.840733 -0.469884 4 8 0 -1.417377 0.781424 -1.631668 5 6 0 -1.433632 -0.188286 0.552981 6 1 0 -0.807664 -1.011657 0.271134 7 1 0 -1.708583 -0.037954 1.577803 8 1 0 -3.384958 3.622566 -0.243102 9 1 0 -1.923908 3.384716 -1.245470 10 1 0 -3.432264 2.530062 -1.657736 11 35 0 -3.413002 -1.519815 0.176509 12 8 0 0.233190 0.935114 1.080534 13 6 0 1.429232 0.565615 0.731698 14 6 0 2.538753 0.901905 1.560900 15 6 0 3.820253 0.538414 1.214476 16 6 0 4.084378 -0.182675 0.033902 17 6 0 2.995956 -0.518571 -0.795029 18 6 0 1.709458 -0.158769 -0.466921 19 1 0 0.890970 -0.401944 -1.132015 20 1 0 3.187837 -1.065016 -1.711536 21 6 0 5.445848 -0.547351 -0.290789 22 8 0 5.817295 -1.173163 -1.281910 23 1 0 6.198485 -0.211795 0.450193 24 1 0 4.648248 0.806429 1.864070 25 1 0 2.344172 1.453391 2.473267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7882489 0.1673981 0.1541086 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.76646 -62.42111 -56.23966 -56.23762 -56.23757 Alpha occ. eigenvalues -- -19.17931 -19.12098 -19.10890 -19.09922 -10.31867 Alpha occ. eigenvalues -- -10.25116 -10.24902 -10.23275 -10.22512 -10.18204 Alpha occ. eigenvalues -- -10.18005 -10.16925 -10.16569 -10.16430 -8.63940 Alpha occ. eigenvalues -- -6.46645 -6.46000 -6.45984 -2.57733 -2.57562 Alpha occ. eigenvalues -- -2.57548 -2.57036 -2.57036 -1.12009 -1.03308 Alpha occ. eigenvalues -- -1.03213 -1.00352 -0.85173 -0.78704 -0.75363 Alpha occ. eigenvalues -- -0.74307 -0.72526 -0.69170 -0.63176 -0.61030 Alpha occ. eigenvalues -- -0.57897 -0.56635 -0.52384 -0.50822 -0.49900 Alpha occ. eigenvalues -- -0.49817 -0.47578 -0.46091 -0.45380 -0.43266 Alpha occ. eigenvalues -- -0.43020 -0.42661 -0.42237 -0.41057 -0.40814 Alpha occ. eigenvalues -- -0.38744 -0.37955 -0.37220 -0.35402 -0.32791 Alpha occ. eigenvalues -- -0.31978 -0.30253 -0.29920 -0.26437 -0.26429 Alpha occ. eigenvalues -- -0.26336 -0.25946 -0.25195 -0.21271 Alpha virt. eigenvalues -- -0.07670 -0.05536 -0.01390 0.00016 0.01285 Alpha virt. eigenvalues -- 0.01865 0.02328 0.02615 0.03076 0.03544 Alpha virt. eigenvalues -- 0.04263 0.04549 0.04995 0.05229 0.05519 Alpha virt. eigenvalues -- 0.05677 0.05921 0.06704 0.07526 0.07924 Alpha virt. eigenvalues -- 0.08120 0.08453 0.08939 0.09628 0.10211 Alpha virt. eigenvalues -- 0.10514 0.11749 0.12041 0.12853 0.13074 Alpha virt. eigenvalues -- 0.13387 0.14208 0.14432 0.15134 0.15402 Alpha virt. eigenvalues -- 0.15654 0.16721 0.17027 0.17241 0.17802 Alpha virt. eigenvalues -- 0.18073 0.18618 0.18797 0.18921 0.19640 Alpha virt. eigenvalues -- 0.20193 0.20830 0.21140 0.21372 0.21784 Alpha virt. eigenvalues -- 0.22143 0.22363 0.23039 0.23304 0.23969 Alpha virt. eigenvalues -- 0.24003 0.24505 0.25217 0.26277 0.26982 Alpha virt. eigenvalues -- 0.27269 0.27800 0.27822 0.28408 0.29671 Alpha virt. eigenvalues -- 0.30176 0.30776 0.30983 0.31574 0.32180 Alpha virt. eigenvalues -- 0.32889 0.33213 0.33818 0.34126 0.34488 Alpha virt. eigenvalues -- 0.35371 0.35527 0.36035 0.36407 0.37403 Alpha virt. eigenvalues -- 0.37646 0.38192 0.39065 0.39730 0.40976 Alpha virt. eigenvalues -- 0.41243 0.41596 0.41850 0.43374 0.45145 Alpha virt. eigenvalues -- 0.45561 0.46145 0.46861 0.48330 0.48801 Alpha virt. eigenvalues -- 0.49337 0.50480 0.50759 0.51330 0.52154 Alpha virt. eigenvalues -- 0.52567 0.53188 0.53546 0.53731 0.54450 Alpha virt. eigenvalues -- 0.56286 0.56405 0.56807 0.57524 0.59257 Alpha virt. eigenvalues -- 0.60494 0.60778 0.61091 0.61624 0.62134 Alpha virt. eigenvalues -- 0.62971 0.63469 0.65144 0.65724 0.66499 Alpha virt. eigenvalues -- 0.67340 0.67840 0.68999 0.69208 0.69639 Alpha virt. eigenvalues -- 0.69929 0.70758 0.71952 0.72698 0.73394 Alpha virt. eigenvalues -- 0.74352 0.75062 0.76251 0.76887 0.77238 Alpha virt. eigenvalues -- 0.78355 0.79158 0.79831 0.80834 0.81747 Alpha virt. eigenvalues -- 0.82596 0.83434 0.83662 0.84440 0.84896 Alpha virt. eigenvalues -- 0.86984 0.87701 0.88410 0.89465 0.90259 Alpha virt. eigenvalues -- 0.91133 0.91670 0.93051 0.94910 0.95434 Alpha virt. eigenvalues -- 0.96557 0.97748 0.99930 1.01564 1.03268 Alpha virt. eigenvalues -- 1.04649 1.04762 1.07593 1.07965 1.08845 Alpha virt. eigenvalues -- 1.10230 1.11973 1.13004 1.13161 1.14690 Alpha virt. eigenvalues -- 1.15986 1.17192 1.17909 1.18837 1.19015 Alpha virt. eigenvalues -- 1.20094 1.21540 1.22401 1.23021 1.23775 Alpha virt. eigenvalues -- 1.24469 1.25797 1.27071 1.28476 1.29234 Alpha virt. eigenvalues -- 1.30253 1.32584 1.33821 1.34476 1.35020 Alpha virt. eigenvalues -- 1.35689 1.36173 1.37197 1.38318 1.40665 Alpha virt. eigenvalues -- 1.44319 1.44674 1.45467 1.47246 1.49382 Alpha virt. eigenvalues -- 1.51587 1.53590 1.53923 1.55291 1.57949 Alpha virt. eigenvalues -- 1.58922 1.60326 1.62183 1.63499 1.65174 Alpha virt. eigenvalues -- 1.68044 1.68547 1.70396 1.71782 1.74480 Alpha virt. eigenvalues -- 1.75656 1.77390 1.78009 1.78694 1.79489 Alpha virt. eigenvalues -- 1.81600 1.82953 1.84292 1.85998 1.88137 Alpha virt. eigenvalues -- 1.88632 1.89278 1.90961 1.91833 1.93812 Alpha virt. eigenvalues -- 1.95508 1.97086 1.97619 1.98647 1.99443 Alpha virt. eigenvalues -- 2.00725 2.04435 2.05727 2.06293 2.07862 Alpha virt. eigenvalues -- 2.08943 2.10381 2.12390 2.14535 2.16981 Alpha virt. eigenvalues -- 2.17339 2.19743 2.21026 2.26702 2.27471 Alpha virt. eigenvalues -- 2.28270 2.30332 2.31840 2.32675 2.34855 Alpha virt. eigenvalues -- 2.36755 2.39557 2.41551 2.48037 2.49431 Alpha virt. eigenvalues -- 2.51279 2.52356 2.57104 2.58556 2.61581 Alpha virt. eigenvalues -- 2.64792 2.65275 2.65639 2.67483 2.67777 Alpha virt. eigenvalues -- 2.68982 2.70610 2.74563 2.74623 2.75614 Alpha virt. eigenvalues -- 2.77434 2.78273 2.81157 2.86024 2.87322 Alpha virt. eigenvalues -- 2.88972 2.89863 2.92431 2.94123 2.94513 Alpha virt. eigenvalues -- 2.98793 3.00386 3.02242 3.04117 3.08202 Alpha virt. eigenvalues -- 3.10739 3.11322 3.13506 3.13934 3.14808 Alpha virt. eigenvalues -- 3.15581 3.15979 3.17349 3.21544 3.25159 Alpha virt. eigenvalues -- 3.27577 3.28488 3.29909 3.31397 3.33743 Alpha virt. eigenvalues -- 3.34168 3.34913 3.36249 3.37529 3.38130 Alpha virt. eigenvalues -- 3.38454 3.41025 3.41775 3.41996 3.43660 Alpha virt. eigenvalues -- 3.44612 3.46096 3.48399 3.49144 3.50263 Alpha virt. eigenvalues -- 3.51477 3.56044 3.56779 3.57686 3.58492 Alpha virt. eigenvalues -- 3.59752 3.61292 3.61509 3.62838 3.65279 Alpha virt. eigenvalues -- 3.66964 3.68887 3.70039 3.71803 3.73789 Alpha virt. eigenvalues -- 3.75130 3.77298 3.80015 3.82975 3.84418 Alpha virt. eigenvalues -- 3.90135 3.92883 3.94566 3.95020 3.97312 Alpha virt. eigenvalues -- 3.97410 4.04432 4.05740 4.08495 4.10184 Alpha virt. eigenvalues -- 4.12942 4.15221 4.18511 4.20871 4.24620 Alpha virt. eigenvalues -- 4.42401 4.46843 4.55205 4.69791 4.77270 Alpha virt. eigenvalues -- 4.92437 5.03713 5.04569 5.12789 5.15464 Alpha virt. eigenvalues -- 5.21702 5.24697 5.29004 5.40967 5.47040 Alpha virt. eigenvalues -- 5.78181 6.00524 6.03554 6.09216 6.25495 Alpha virt. eigenvalues -- 6.26170 6.30698 6.34126 6.37781 6.77468 Alpha virt. eigenvalues -- 6.80092 6.82284 6.86747 6.87400 6.94690 Alpha virt. eigenvalues -- 6.98175 6.99139 7.02016 7.03354 7.03526 Alpha virt. eigenvalues -- 7.06504 7.15002 7.22574 7.23064 7.24761 Alpha virt. eigenvalues -- 7.26812 7.33251 7.35865 7.45859 7.49534 Alpha virt. eigenvalues -- 7.61704 7.63468 7.74457 23.74188 23.89873 Alpha virt. eigenvalues -- 23.96666 23.98911 24.04931 24.06656 24.10295 Alpha virt. eigenvalues -- 24.13447 24.15390 24.19841 48.07317 49.99327 Alpha virt. eigenvalues -- 50.00171 50.03241 50.07710 289.82870 289.84418 Alpha virt. eigenvalues -- 289.953061020.89154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871234 0.181173 -0.112333 -0.019639 -0.053487 -0.001199 2 O 0.181173 8.123351 0.321421 -0.112949 -0.063010 0.004523 3 C -0.112333 0.321421 5.344041 0.548987 -0.366626 -0.057345 4 O -0.019639 -0.112949 0.548987 8.177732 -0.072287 -0.004353 5 C -0.053487 -0.063010 -0.366626 -0.072287 5.981539 0.438689 6 H -0.001199 0.004523 -0.057345 -0.004353 0.438689 0.486468 7 H 0.005183 0.002862 -0.012915 0.004084 0.378888 -0.016309 8 H 0.400714 -0.044227 0.010937 0.002072 0.006997 0.000013 9 H 0.423828 -0.029656 -0.022622 -0.002448 0.004214 -0.000017 10 H 0.417537 -0.032409 -0.008197 -0.002269 -0.000020 0.000004 11 Br -0.014307 -0.016202 -0.098135 -0.012492 0.180287 -0.040427 12 O -0.005089 0.009035 -0.056882 -0.005170 0.078320 -0.035398 13 C 0.016543 -0.003618 -0.130787 -0.164366 0.221522 -0.065044 14 C 0.017018 0.015672 -0.088593 -0.054440 0.333338 -0.054166 15 C -0.000651 -0.002688 0.030997 0.000789 0.015838 0.005055 16 C 0.000880 0.001911 -0.001298 0.002307 0.000165 -0.001358 17 C -0.001890 -0.001824 -0.258819 0.099552 -0.360257 0.030510 18 C -0.020889 -0.017269 0.322864 0.096301 -0.279590 0.087119 19 H 0.000567 0.000110 0.023859 -0.003803 -0.022539 -0.000548 20 H -0.000014 -0.000004 0.000507 0.000092 0.000652 0.000093 21 C 0.000085 0.000152 -0.008538 0.000712 -0.009275 -0.000646 22 O -0.000000 0.000000 0.000050 0.000002 0.000043 0.000001 23 H -0.000000 0.000000 0.000021 0.000000 0.000023 0.000000 24 H -0.000000 -0.000000 -0.000081 -0.000002 0.000034 -0.000004 25 H 0.000009 0.000010 0.000578 0.000047 -0.000460 0.000065 7 8 9 10 11 12 1 C 0.005183 0.400714 0.423828 0.417537 -0.014307 -0.005089 2 O 0.002862 -0.044227 -0.029656 -0.032409 -0.016202 0.009035 3 C -0.012915 0.010937 -0.022622 -0.008197 -0.098135 -0.056882 4 O 0.004084 0.002072 -0.002448 -0.002269 -0.012492 -0.005170 5 C 0.378888 0.006997 0.004214 -0.000020 0.180287 0.078320 6 H -0.016309 0.000013 -0.000017 0.000004 -0.040427 -0.035398 7 H 0.498312 -0.000060 0.000041 0.000001 -0.043541 -0.038874 8 H -0.000060 0.527541 -0.026036 -0.025199 -0.000110 0.000135 9 H 0.000041 -0.026036 0.530730 -0.033327 0.000055 -0.000049 10 H 0.000001 -0.025199 -0.033327 0.531578 0.000656 -0.000119 11 Br -0.043541 -0.000110 0.000055 0.000656 35.529680 0.026594 12 O -0.038874 0.000135 -0.000049 -0.000119 0.026594 8.510650 13 C 0.000434 -0.000397 0.002330 -0.000138 -0.020935 0.622769 14 C -0.025088 -0.000474 0.002031 0.000024 0.011412 -0.453282 15 C -0.003086 0.000009 0.000116 -0.000028 -0.002207 0.004555 16 C 0.000633 -0.000016 -0.000019 0.000038 0.001316 -0.020817 17 C 0.009241 0.000009 0.001589 -0.000324 0.002563 -0.148643 18 C 0.036075 0.000174 -0.003822 0.000476 0.006885 0.023320 19 H 0.000036 -0.000001 -0.000010 0.000010 -0.000058 0.003426 20 H 0.000001 -0.000000 -0.000000 0.000000 -0.000006 -0.000385 21 C 0.000044 -0.000000 0.000003 -0.000001 0.000031 -0.003841 22 O 0.000000 -0.000000 0.000000 -0.000000 0.000003 -0.000027 23 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000007 24 H -0.000001 -0.000000 0.000000 -0.000000 0.000005 -0.000899 25 H 0.000041 -0.000000 -0.000001 0.000000 -0.000001 0.009720 13 14 15 16 17 18 1 C 0.016543 0.017018 -0.000651 0.000880 -0.001890 -0.020889 2 O -0.003618 0.015672 -0.002688 0.001911 -0.001824 -0.017269 3 C -0.130787 -0.088593 0.030997 -0.001298 -0.258819 0.322864 4 O -0.164366 -0.054440 0.000789 0.002307 0.099552 0.096301 5 C 0.221522 0.333338 0.015838 0.000165 -0.360257 -0.279590 6 H -0.065044 -0.054166 0.005055 -0.001358 0.030510 0.087119 7 H 0.000434 -0.025088 -0.003086 0.000633 0.009241 0.036075 8 H -0.000397 -0.000474 0.000009 -0.000016 0.000009 0.000174 9 H 0.002330 0.002031 0.000116 -0.000019 0.001589 -0.003822 10 H -0.000138 0.000024 -0.000028 0.000038 -0.000324 0.000476 11 Br -0.020935 0.011412 -0.002207 0.001316 0.002563 0.006885 12 O 0.622769 -0.453282 0.004555 -0.020817 -0.148643 0.023320 13 C 9.157967 -3.062613 1.188729 -1.450238 -0.399623 0.138990 14 C -3.062613 14.823143 -2.210514 1.328191 -3.527699 -1.450798 15 C 1.188729 -2.210514 8.439794 -0.600706 -0.671981 0.358326 16 C -1.450238 1.328191 -0.600706 7.085965 -0.826510 0.562186 17 C -0.399623 -3.527699 -0.671981 -0.826510 22.151603 -10.413439 18 C 0.138990 -1.450798 0.358326 0.562186 -10.413439 16.245393 19 H -0.099128 0.058309 -0.018550 0.041443 -0.130123 0.484183 20 H 0.020352 -0.036665 0.052195 -0.058801 0.394180 -0.006069 21 C -0.182734 0.328659 -0.549191 -0.519094 1.034628 -0.782318 22 O -0.008888 0.018199 0.020512 0.086717 -0.295085 0.139371 23 H 0.012528 0.031829 0.122517 -0.186885 -0.068329 0.009434 24 H 0.004017 0.018884 0.403676 -0.090806 0.000742 -0.005338 25 H -0.126767 0.478464 -0.053044 0.023718 -0.019368 0.034241 19 20 21 22 23 24 1 C 0.000567 -0.000014 0.000085 -0.000000 -0.000000 -0.000000 2 O 0.000110 -0.000004 0.000152 0.000000 0.000000 -0.000000 3 C 0.023859 0.000507 -0.008538 0.000050 0.000021 -0.000081 4 O -0.003803 0.000092 0.000712 0.000002 0.000000 -0.000002 5 C -0.022539 0.000652 -0.009275 0.000043 0.000023 0.000034 6 H -0.000548 0.000093 -0.000646 0.000001 0.000000 -0.000004 7 H 0.000036 0.000001 0.000044 0.000000 0.000000 -0.000001 8 H -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 9 H -0.000010 -0.000000 0.000003 0.000000 -0.000000 0.000000 10 H 0.000010 0.000000 -0.000001 -0.000000 0.000000 -0.000000 11 Br -0.000058 -0.000006 0.000031 0.000003 0.000001 0.000005 12 O 0.003426 -0.000385 -0.003841 -0.000027 0.000007 -0.000899 13 C -0.099128 0.020352 -0.182734 -0.008888 0.012528 0.004017 14 C 0.058309 -0.036665 0.328659 0.018199 0.031829 0.018884 15 C -0.018550 0.052195 -0.549191 0.020512 0.122517 0.403676 16 C 0.041443 -0.058801 -0.519094 0.086717 -0.186885 -0.090806 17 C -0.130123 0.394180 1.034628 -0.295085 -0.068329 0.000742 18 C 0.484183 -0.006069 -0.782318 0.139371 0.009434 -0.005338 19 H 0.551934 -0.006678 0.001484 0.000176 0.000035 0.000116 20 H -0.006678 0.557086 -0.033178 0.006766 0.000093 -0.000464 21 C 0.001484 -0.033178 5.849917 0.312053 0.422007 0.000175 22 O 0.000176 0.006766 0.312053 8.340431 -0.075505 0.000424 23 H 0.000035 0.000093 0.422007 -0.075505 0.633605 0.008079 24 H 0.000116 -0.000464 0.000175 0.000424 0.008079 0.562582 25 H -0.000445 0.000115 0.001358 -0.000003 0.000034 -0.006820 25 1 C 0.000009 2 O 0.000010 3 C 0.000578 4 O 0.000047 5 C -0.000460 6 H 0.000065 7 H 0.000041 8 H -0.000000 9 H -0.000001 10 H 0.000000 11 Br -0.000001 12 O 0.009720 13 C -0.126767 14 C 0.478464 15 C -0.053044 16 C 0.023718 17 C -0.019368 18 C 0.034241 19 H -0.000445 20 H 0.000115 21 C 0.001358 22 O -0.000003 23 H 0.000034 24 H -0.006820 25 H 0.562302 Mulliken charges: 1 1 C -0.105274 2 O -0.336365 3 C 0.618910 4 O -0.478462 5 C -0.413002 6 H 0.224274 7 H 0.203998 8 H 0.147919 9 H 0.153072 10 H 0.151706 11 Br -0.511068 12 O -0.519056 13 C 0.329093 14 C -0.500840 15 C -0.530461 16 C 0.621075 17 C -0.600703 18 C 0.434196 19 H 0.116195 20 H 0.110131 21 C 0.137508 22 O -0.545240 23 H 0.090505 24 H 0.105683 25 H 0.096206 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.347422 2 O -0.336365 3 C 0.618910 4 O -0.478462 5 C 0.015270 11 Br -0.511068 12 O -0.519056 13 C 0.329093 14 C -0.404634 15 C -0.424778 16 C 0.621075 17 C -0.490572 18 C 0.550391 21 C 0.228013 22 O -0.545240 Electronic spatial extent (au): = 6569.6586 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1726 Y= 5.2656 Z= 2.9052 Tot= 6.1271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -174.1164 YY= -108.6922 ZZ= -112.5874 XY= -4.8903 XZ= 19.0369 YZ= -4.7378 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3177 YY= 23.1065 ZZ= 19.2112 XY= -4.8903 XZ= 19.0369 YZ= -4.7378 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -289.4597 YYY= 11.8477 ZZZ= 15.4638 XYY= -61.3844 XXY= 140.9281 XXZ= 103.6939 XZZ= -49.8454 YZZ= -5.3113 YYZ= -7.8733 XYZ= -10.9088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8416.9402 YYYY= -1050.1459 ZZZZ= -635.5566 XXXY= 390.9581 XXXZ= 716.9291 YYYX= -9.6781 YYYZ= -41.3579 ZZZX= 3.2739 ZZZY= 0.8501 XXYY= -1386.7190 XXZZ= -1310.2193 YYZZ= -292.6421 XXYZ= -126.8764 YYXZ= 48.3734 ZZXY= 65.6116 N-N= 1.217678682596D+03 E-N=-1.021895375008D+04 KE= 3.256989587553D+03 B after Tr= -0.069123 0.037261 -0.007413 Rot= 0.999991 0.000358 0.000100 0.004167 Ang= 0.48 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 C,3,B4,4,A3,2,D2,0 H,5,B5,3,A4,4,D3,0 H,5,B6,3,A5,4,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Br,5,B10,2,A9,3,D8,0 O,5,B11,2,A10,3,D9,0 C,12,B12,1,A11,2,D10,0 C,13,B13,12,A12,1,D11,0 C,14,B14,13,A13,12,D12,0 C,15,B15,14,A14,13,D13,0 C,16,B16,15,A15,14,D14,0 C,17,B17,16,A16,15,D15,0 H,18,B18,17,A17,16,D16,0 H,17,B19,16,A18,15,D17,0 C,16,B20,15,A19,14,D18,0 O,21,B21,16,A20,15,D19,0 H,21,B22,16,A21,15,D20,0 H,15,B23,14,A22,13,D21,0 H,14,B24,13,A23,12,D22,0 Variables: B1=1.44226463 B2=1.33815878 B3=1.21192964 B4=1.48656124 B5=1.07201309 B6=1.07166121 B7=1.08605844 B8=1.08914799 B9=1.0891882 B10=2.41507958 B11=2.07813251 B12=1.29951274 B13=1.42537828 B14=1.37636395 B15=1.40836336 B16=1.40876333 B17=1.37556787 B18=1.08231535 B19=1.08416121 B20=1.44637901 B21=1.22960776 B22=1.10820336 B23=1.08599351 B24=1.08370239 A1=116.14208277 A2=124.28336029 A3=124.37994149 A4=118.54670252 A5=120.33426116 A6=105.4139977 A7=110.23521603 A8=110.22753213 A9=94.9762344 A10=86.31161368 A11=133.9528691 A12=119.54992552 A13=121.06592232 A14=121.38720242 A15=118.0617956 A16=121.32314154 A17=120.12747937 A18=118.74118697 A19=119.59064165 A20=126.41429924 A21=114.3833566 A22=119.61385506 A23=118.038581 D1=-0.12207911 D2=-179.37818782 D3=3.98667504 D4=175.74049302 D5=179.60818805 D6=-61.07740483 D7=60.27040117 D8=-92.43748224 D9=93.17044667 D10=140.17955097 D11=128.927905 D12=-179.32187916 D13=-0.27416177 D14=0.38397343 D15=-0.12083059 D16=178.23272571 D17=179.39981893 D18=-179.8529467 D19=179.94451369 D20=-0.07381146 D21=-179.96351587 D22=0.64721558 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C10H10Br1O4(1-)\ESSELMAN \17-May-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCR F=(PCM,Solvent=Water) FREQ\\C10H10O4Br(-1) SN2 TS (H2O)\\-1,1\C,-0.069 4740399,0.0151208535,0.0071318301\O,-0.0024852389,-0.0202993924,1.4474 04434\C,1.2248640012,-0.0285632249,1.9805221132\O,2.2499755001,-0.0105 523316,1.3343058426\C,1.1691799862,-0.049325594,3.4658949721\H,2.08811 38002,0.0169197983,4.0139682017\H,0.2265852972,0.0040101859,3.97297316 39\H,-1.1286833485,0.0096352749,-0.2328024914\H,0.4031193066,0.9211134 486,-0.3697982596\H,0.4228841526,-0.8602210701,-0.414402118\Br,1.18427 71864,-2.4561559021,3.6647650614\O,1.0042215578,2.0220458337,3.4368460 536\C,2.0087955555,2.779807644,3.7614403881\C,1.7660161453,4.055124881 1,4.3499362252\C,2.8061807568,4.8886203884,4.6930404918\C,4.1471176009 ,4.5132342414,4.4821827628\C,4.3994723599,3.2560122076,3.8988098524\C, 3.3719827467,2.4126868629,3.5448968215\H,3.5869119027,1.4632596468,3.0 718218458\H,5.4274270213,2.9600225959,3.722444048\C,5.2100803141,5.418 2811205,4.8603528941\O,6.4170333526,5.2197068838,4.7347826412\H,4.8623 362184,6.3731374458,5.3024367349\H,2.5941821817,5.8550991382,5.1406534 237\H,0.7371828464,4.350454034,4.5193280799\\Version=ES64L-G16RevC.01\ State=1-A\HF=-3262.481771\RMSD=1.972e-09\RMSF=2.193e-06\Dipole=-2.0972 219,0.8649453,-0.8151267\Quadrupole=-5.6151898,-16.5312694,22.1464592, -23.884873,-1.2902869,-0.8084749\PG=C01 [X(C10H10Br1O4)]\\@ The archive entry for this job was punched. I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 6 hours 0 minutes 34.3 seconds. Elapsed time: 0 days 0 hours 22 minutes 42.6 seconds. File lengths (MBytes): RWF= 661 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 13:19:40 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/261988/Gau-980107.chk" --------------------------- C10H10O4Br(-1) SN2 TS (H2O) --------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0694740399,0.0151208535,0.0071318301 O,0,-0.0024852389,-0.0202993924,1.447404434 C,0,1.2248640012,-0.0285632249,1.9805221132 O,0,2.2499755001,-0.0105523316,1.3343058426 C,0,1.1691799862,-0.049325594,3.4658949721 H,0,2.0881138002,0.0169197983,4.0139682017 H,0,0.2265852972,0.0040101859,3.9729731639 H,0,-1.1286833485,0.0096352749,-0.2328024914 H,0,0.4031193066,0.9211134486,-0.3697982596 H,0,0.4228841526,-0.8602210701,-0.414402118 Br,0,1.1842771864,-2.4561559021,3.6647650614 O,0,1.0042215578,2.0220458337,3.4368460536 C,0,2.0087955555,2.779807644,3.7614403881 C,0,1.7660161453,4.0551248811,4.3499362252 C,0,2.8061807568,4.8886203884,4.6930404918 C,0,4.1471176009,4.5132342414,4.4821827628 C,0,4.3994723599,3.2560122076,3.8988098524 C,0,3.3719827467,2.4126868629,3.5448968215 H,0,3.5869119027,1.4632596468,3.0718218458 H,0,5.4274270213,2.9600225959,3.722444048 C,0,5.2100803141,5.4182811205,4.8603528941 O,0,6.4170333526,5.2197068838,4.7347826412 H,0,4.8623362184,6.3731374458,5.3024367349 H,0,2.5941821817,5.8550991382,5.1406534237 H,0,0.7371828464,4.350454034,4.5193280799 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4423 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0861 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0892 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3382 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.2119 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.4866 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.072 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0717 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.4151 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.0781 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.2995 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.4254 calculate D2E/DX2 analytically ! ! R14 R(13,18) 1.4283 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.3764 calculate D2E/DX2 analytically ! ! R16 R(14,25) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4084 calculate D2E/DX2 analytically ! ! R18 R(15,24) 1.086 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4088 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.4464 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.3756 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0842 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0823 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.2296 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1082 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 105.414 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.2352 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 110.2275 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 110.5442 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 110.5672 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 109.7815 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.1421 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.2834 calculate D2E/DX2 analytically ! ! A9 A(2,3,5) 111.3342 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 124.3799 calculate D2E/DX2 analytically ! ! A11 A(3,5,6) 118.5467 calculate D2E/DX2 analytically ! ! A12 A(3,5,7) 120.3343 calculate D2E/DX2 analytically ! ! A13 A(3,5,11) 95.5068 calculate D2E/DX2 analytically ! ! A14 A(3,5,12) 88.5723 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 120.5959 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 90.8094 calculate D2E/DX2 analytically ! ! A17 A(6,5,12) 90.779 calculate D2E/DX2 analytically ! ! A18 A(7,5,11) 90.9245 calculate D2E/DX2 analytically ! ! A19 A(7,5,12) 83.5226 calculate D2E/DX2 analytically ! ! A20 A(5,12,13) 121.0885 calculate D2E/DX2 analytically ! ! A21 A(12,13,14) 119.5499 calculate D2E/DX2 analytically ! ! A22 A(12,13,18) 123.3713 calculate D2E/DX2 analytically ! ! A23 A(14,13,18) 117.074 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 121.0659 calculate D2E/DX2 analytically ! ! A25 A(13,14,25) 118.0386 calculate D2E/DX2 analytically ! ! A26 A(15,14,25) 120.8955 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 121.3872 calculate D2E/DX2 analytically ! ! A28 A(14,15,24) 119.6139 calculate D2E/DX2 analytically ! ! A29 A(16,15,24) 118.9982 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.0618 calculate D2E/DX2 analytically ! ! A31 A(15,16,21) 119.5906 calculate D2E/DX2 analytically ! ! A32 A(17,16,21) 122.3471 calculate D2E/DX2 analytically ! ! A33 A(16,17,18) 121.3231 calculate D2E/DX2 analytically ! ! A34 A(16,17,20) 118.7412 calculate D2E/DX2 analytically ! ! A35 A(18,17,20) 119.9339 calculate D2E/DX2 analytically ! ! A36 A(13,18,17) 121.0863 calculate D2E/DX2 analytically ! ! A37 A(13,18,19) 118.7692 calculate D2E/DX2 analytically ! ! A38 A(17,18,19) 120.1275 calculate D2E/DX2 analytically ! ! A39 A(16,21,22) 126.4143 calculate D2E/DX2 analytically ! ! A40 A(16,21,23) 114.3834 calculate D2E/DX2 analytically ! ! A41 A(22,21,23) 119.2023 calculate D2E/DX2 analytically ! ! A42 L(11,5,12,3,-1) 184.0791 calculate D2E/DX2 analytically ! ! A43 L(11,5,12,3,-2) 175.956 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 179.6082 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) -61.0774 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 60.2704 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -0.1221 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,5) 179.327 calculate D2E/DX2 analytically ! ! D6 D(2,3,5,6) -175.4618 calculate D2E/DX2 analytically ! ! D7 D(2,3,5,7) -3.7079 calculate D2E/DX2 analytically ! ! D8 D(2,3,5,11) 90.6045 calculate D2E/DX2 analytically ! ! D9 D(2,3,5,12) -85.3515 calculate D2E/DX2 analytically ! ! D10 D(4,3,5,6) 3.9867 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,7) 175.7405 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,11) -89.9471 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,12) 94.0969 calculate D2E/DX2 analytically ! ! D14 D(3,5,12,13) -105.2614 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,13) 13.2758 calculate D2E/DX2 analytically ! ! D16 D(7,5,12,13) 133.9898 calculate D2E/DX2 analytically ! ! D17 D(5,12,13,14) -149.9583 calculate D2E/DX2 analytically ! ! D18 D(5,12,13,18) 30.8675 calculate D2E/DX2 analytically ! ! D19 D(12,13,14,15) -179.3219 calculate D2E/DX2 analytically ! ! D20 D(12,13,14,25) 0.6472 calculate D2E/DX2 analytically ! ! D21 D(18,13,14,15) -0.0964 calculate D2E/DX2 analytically ! ! D22 D(18,13,14,25) 179.8727 calculate D2E/DX2 analytically ! ! D23 D(12,13,18,17) 179.5498 calculate D2E/DX2 analytically ! ! D24 D(12,13,18,19) 1.0462 calculate D2E/DX2 analytically ! ! D25 D(14,13,18,17) 0.3566 calculate D2E/DX2 analytically ! ! D26 D(14,13,18,19) -178.147 calculate D2E/DX2 analytically ! ! D27 D(13,14,15,16) -0.2742 calculate D2E/DX2 analytically ! ! D28 D(13,14,15,24) -179.9635 calculate D2E/DX2 analytically ! ! D29 D(25,14,15,16) 179.7576 calculate D2E/DX2 analytically ! ! D30 D(25,14,15,24) 0.0683 calculate D2E/DX2 analytically ! ! D31 D(14,15,16,17) 0.384 calculate D2E/DX2 analytically ! ! D32 D(14,15,16,21) -179.8529 calculate D2E/DX2 analytically ! ! D33 D(24,15,16,17) -179.9248 calculate D2E/DX2 analytically ! ! D34 D(24,15,16,21) -0.1617 calculate D2E/DX2 analytically ! ! D35 D(15,16,17,18) -0.1208 calculate D2E/DX2 analytically ! ! D36 D(15,16,17,20) 179.3998 calculate D2E/DX2 analytically ! ! D37 D(21,16,17,18) -179.877 calculate D2E/DX2 analytically ! ! D38 D(21,16,17,20) -0.3563 calculate D2E/DX2 analytically ! ! D39 D(15,16,21,22) 179.9445 calculate D2E/DX2 analytically ! ! D40 D(15,16,21,23) -0.0738 calculate D2E/DX2 analytically ! ! D41 D(17,16,21,22) -0.303 calculate D2E/DX2 analytically ! ! D42 D(17,16,21,23) 179.6787 calculate D2E/DX2 analytically ! ! D43 D(16,17,18,13) -0.2508 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,19) 178.2327 calculate D2E/DX2 analytically ! ! D45 D(20,17,18,13) -179.7658 calculate D2E/DX2 analytically ! ! D46 D(20,17,18,19) -1.2823 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069474 0.015121 0.007132 2 8 0 -0.002485 -0.020299 1.447404 3 6 0 1.224864 -0.028563 1.980522 4 8 0 2.249976 -0.010552 1.334306 5 6 0 1.169180 -0.049326 3.465895 6 1 0 2.088114 0.016920 4.013968 7 1 0 0.226585 0.004010 3.972973 8 1 0 -1.128683 0.009635 -0.232802 9 1 0 0.403119 0.921113 -0.369798 10 1 0 0.422884 -0.860221 -0.414402 11 35 0 1.184277 -2.456156 3.664765 12 8 0 1.004222 2.022046 3.436846 13 6 0 2.008796 2.779808 3.761440 14 6 0 1.766016 4.055125 4.349936 15 6 0 2.806181 4.888620 4.693040 16 6 0 4.147118 4.513234 4.482183 17 6 0 4.399472 3.256012 3.898810 18 6 0 3.371983 2.412687 3.544897 19 1 0 3.586912 1.463260 3.071822 20 1 0 5.427427 2.960023 3.722444 21 6 0 5.210080 5.418281 4.860353 22 8 0 6.417033 5.219707 4.734783 23 1 0 4.862336 6.373137 5.302437 24 1 0 2.594182 5.855099 5.140653 25 1 0 0.737183 4.350454 4.519328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442265 0.000000 3 C 2.360400 1.338159 0.000000 4 O 2.672433 2.255319 1.211930 0.000000 5 C 3.674433 2.334084 1.486561 2.390250 0.000000 6 H 4.550816 3.310474 2.209564 2.684687 1.072013 7 H 3.976892 2.536052 2.228785 3.325190 1.071661 8 H 1.086058 2.022947 3.231014 3.724456 4.354769 9 H 1.089148 2.086384 2.664799 2.680084 4.030030 10 H 1.089188 2.086320 2.659039 2.667992 4.033759 11 Br 4.588832 3.501213 2.954916 3.542278 2.415080 12 O 4.116249 3.023658 2.524789 3.178684 2.078133 13 C 5.104658 4.152182 3.416601 3.706111 2.965855 14 C 6.208913 5.306729 4.752208 5.085074 4.240785 15 C 7.346981 6.520755 5.834125 5.965933 5.344995 16 C 7.618317 6.854342 5.951957 5.828630 5.542374 17 C 6.754259 6.010061 4.954433 4.676266 4.641924 18 C 5.487051 4.658962 3.607920 3.466656 3.304555 19 H 4.985839 4.209923 2.999290 2.641682 2.878999 20 H 7.258920 6.598642 5.443112 4.962229 5.220600 21 C 8.978953 8.270261 7.337812 7.118108 6.940325 22 O 9.566252 8.914861 7.879652 7.502215 7.544054 23 H 9.632621 8.910881 8.077629 7.957511 7.632845 24 H 8.219091 7.409661 6.817547 7.000902 6.300609 25 H 6.309178 5.393265 5.085190 5.608145 4.544712 6 7 8 9 10 6 H 0.000000 7 H 1.862025 0.000000 8 H 5.327560 4.418748 0.000000 9 H 4.782696 4.442061 1.787730 0.000000 10 H 4.811739 4.475990 1.788013 1.782002 0.000000 11 Br 2.656119 2.657928 5.159549 5.319197 4.445934 12 O 2.351260 2.228142 4.697382 4.007982 4.845362 13 C 2.775538 3.305461 5.785465 4.806254 5.762168 14 C 4.064938 4.350112 6.763636 5.827127 6.975926 15 C 4.970938 5.570658 7.971925 6.866451 8.050792 16 C 4.967451 5.996913 8.387346 7.103701 8.168261 17 C 3.980874 5.290936 7.626906 6.296317 7.166619 18 C 2.758269 3.984783 6.348359 5.134567 5.923272 19 H 2.286030 3.772702 5.938889 4.719662 5.250085 20 H 4.460701 5.987448 8.205568 6.793178 7.533472 21 C 6.295851 7.411949 9.765941 8.407489 9.495256 22 O 6.806476 8.130528 10.428787 8.983419 9.970429 23 H 7.053933 7.988958 10.345306 9.043419 10.232910 24 H 5.967400 6.419052 8.769447 7.714276 8.981576 25 H 4.567266 4.410305 6.701262 5.981265 7.182730 11 12 13 14 15 11 Br 0.000000 12 O 4.487612 0.000000 13 C 5.301367 1.299513 0.000000 14 C 6.573025 2.355308 1.425378 0.000000 15 C 7.591684 3.611417 2.439425 1.376364 0.000000 16 C 7.617020 4.144459 2.845463 2.428373 1.408363 17 C 6.559049 3.641952 2.441511 2.788761 2.415531 18 C 5.339106 2.402201 1.428268 2.434095 2.787223 19 H 4.635305 2.667541 2.167792 3.415700 3.869236 20 H 6.880599 4.530575 3.423600 3.872845 3.395950 21 C 8.924308 5.590173 4.291547 3.739024 2.467239 22 O 9.351232 6.419362 5.131575 4.810023 3.626240 23 H 9.703943 6.107166 4.840391 3.983420 2.608243 24 H 8.558215 4.485893 3.420866 2.133307 1.085994 25 H 6.874599 2.581581 2.158315 1.083702 2.144890 16 17 18 19 20 16 C 0.000000 17 C 1.408763 0.000000 18 C 2.427270 1.375568 0.000000 19 H 3.406654 2.134977 1.082315 0.000000 20 H 2.151479 1.084161 2.134467 2.459899 0.000000 21 C 1.446379 2.501411 3.760668 4.634190 2.717556 22 O 2.390696 2.936920 4.309005 4.988579 2.666519 23 H 2.154900 3.449765 4.582059 5.541593 3.803296 24 H 2.155410 3.399485 3.873192 4.955182 4.291860 25 H 3.414020 3.872365 3.412716 4.307217 4.956482 21 22 23 24 25 21 C 0.000000 22 O 1.229608 0.000000 23 H 1.108203 2.017354 0.000000 24 H 2.666890 3.896491 2.332179 0.000000 25 H 4.611222 5.750019 4.660622 2.469504 0.000000 Stoichiometry C10H10BrO4(1-) Framework group C1[X(C10H10BrO4)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820317 2.914895 -0.843024 2 8 0 -2.462272 1.847785 0.058757 3 6 0 -1.757251 0.840733 -0.469884 4 8 0 -1.417377 0.781424 -1.631668 5 6 0 -1.433632 -0.188286 0.552981 6 1 0 -0.807664 -1.011657 0.271134 7 1 0 -1.708583 -0.037954 1.577803 8 1 0 -3.384958 3.622566 -0.243102 9 1 0 -1.923908 3.384716 -1.245470 10 1 0 -3.432264 2.530062 -1.657736 11 35 0 -3.413002 -1.519815 0.176509 12 8 0 0.233190 0.935114 1.080534 13 6 0 1.429232 0.565615 0.731698 14 6 0 2.538753 0.901905 1.560900 15 6 0 3.820253 0.538414 1.214476 16 6 0 4.084378 -0.182675 0.033902 17 6 0 2.995956 -0.518571 -0.795029 18 6 0 1.709458 -0.158769 -0.466921 19 1 0 0.890970 -0.401944 -1.132015 20 1 0 3.187837 -1.065016 -1.711536 21 6 0 5.445848 -0.547351 -0.290789 22 8 0 5.817295 -1.173163 -1.281910 23 1 0 6.198485 -0.211795 0.450193 24 1 0 4.648248 0.806429 1.864070 25 1 0 2.344172 1.453391 2.473267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7882489 0.1673981 0.1541086 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 523 symmetry adapted cartesian basis functions of A symmetry. There are 491 symmetry adapted basis functions of A symmetry. 491 basis functions, 768 primitive gaussians, 523 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1217.6786825962 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 25. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 491 RedAO= T EigKep= 1.05D-06 NBF= 491 NBsUse= 491 1.00D-06 EigRej= -1.00D+00 NBFU= 491 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261988/Gau-980107.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. Inv3: Mode=1 IEnd= 15390675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 498. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1384 717. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 652. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1758 108. Error on total polarization charges = 0.02611 SCF Done: E(RB3LYP) = -3262.48177099 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0017 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 491 NBasis= 491 NAE= 69 NBE= 69 NFC= 0 NFV= 0 NROrb= 491 NOA= 69 NOB= 69 NVA= 422 NVB= 422 **** Warning!!: The largest alpha MO coefficient is 0.21514700D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.73D-14 1.28D-09 XBig12= 4.98D+02 1.37D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.73D-14 1.28D-09 XBig12= 7.52D+01 1.44D+00. 75 vectors produced by pass 2 Test12= 3.73D-14 1.28D-09 XBig12= 1.75D+00 1.16D-01. 75 vectors produced by pass 3 Test12= 3.73D-14 1.28D-09 XBig12= 1.73D-02 1.35D-02. 75 vectors produced by pass 4 Test12= 3.73D-14 1.28D-09 XBig12= 4.55D-05 5.54D-04. 72 vectors produced by pass 5 Test12= 3.73D-14 1.28D-09 XBig12= 9.89D-08 2.35D-05. 39 vectors produced by pass 6 Test12= 3.73D-14 1.28D-09 XBig12= 1.94D-10 1.06D-06. 3 vectors produced by pass 7 Test12= 3.73D-14 1.28D-09 XBig12= 3.91D-13 6.53D-08. 2 vectors produced by pass 8 Test12= 3.73D-14 1.28D-09 XBig12= 9.10D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 9.73D-15 Solved reduced A of dimension 491 with 78 vectors. Isotropic polarizability for W= 0.000000 293.56 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.76646 -62.42111 -56.23966 -56.23762 -56.23757 Alpha occ. eigenvalues -- -19.17931 -19.12098 -19.10890 -19.09922 -10.31867 Alpha occ. eigenvalues -- -10.25116 -10.24902 -10.23275 -10.22512 -10.18204 Alpha occ. eigenvalues -- -10.18005 -10.16925 -10.16569 -10.16430 -8.63940 Alpha occ. eigenvalues -- -6.46645 -6.46000 -6.45984 -2.57733 -2.57562 Alpha occ. eigenvalues -- -2.57548 -2.57036 -2.57036 -1.12009 -1.03308 Alpha occ. eigenvalues -- -1.03213 -1.00352 -0.85173 -0.78704 -0.75363 Alpha occ. eigenvalues -- -0.74307 -0.72526 -0.69170 -0.63176 -0.61030 Alpha occ. eigenvalues -- -0.57897 -0.56635 -0.52384 -0.50822 -0.49900 Alpha occ. eigenvalues -- -0.49817 -0.47578 -0.46091 -0.45380 -0.43266 Alpha occ. eigenvalues -- -0.43020 -0.42661 -0.42237 -0.41057 -0.40814 Alpha occ. eigenvalues -- -0.38744 -0.37955 -0.37220 -0.35402 -0.32791 Alpha occ. eigenvalues -- -0.31978 -0.30253 -0.29920 -0.26437 -0.26429 Alpha occ. eigenvalues -- -0.26336 -0.25946 -0.25195 -0.21271 Alpha virt. eigenvalues -- -0.07670 -0.05536 -0.01390 0.00016 0.01285 Alpha virt. eigenvalues -- 0.01865 0.02328 0.02615 0.03076 0.03544 Alpha virt. eigenvalues -- 0.04263 0.04549 0.04995 0.05229 0.05519 Alpha virt. eigenvalues -- 0.05677 0.05921 0.06704 0.07526 0.07924 Alpha virt. eigenvalues -- 0.08120 0.08453 0.08939 0.09628 0.10211 Alpha virt. eigenvalues -- 0.10514 0.11749 0.12041 0.12853 0.13074 Alpha virt. eigenvalues -- 0.13387 0.14208 0.14432 0.15134 0.15402 Alpha virt. eigenvalues -- 0.15654 0.16721 0.17027 0.17241 0.17802 Alpha virt. eigenvalues -- 0.18073 0.18618 0.18797 0.18921 0.19640 Alpha virt. eigenvalues -- 0.20193 0.20830 0.21140 0.21372 0.21784 Alpha virt. eigenvalues -- 0.22143 0.22363 0.23039 0.23304 0.23969 Alpha virt. eigenvalues -- 0.24003 0.24505 0.25217 0.26277 0.26982 Alpha virt. eigenvalues -- 0.27269 0.27800 0.27822 0.28408 0.29671 Alpha virt. eigenvalues -- 0.30176 0.30776 0.30983 0.31574 0.32180 Alpha virt. eigenvalues -- 0.32889 0.33213 0.33818 0.34126 0.34488 Alpha virt. eigenvalues -- 0.35371 0.35527 0.36035 0.36407 0.37403 Alpha virt. eigenvalues -- 0.37646 0.38192 0.39065 0.39730 0.40976 Alpha virt. eigenvalues -- 0.41243 0.41596 0.41850 0.43374 0.45145 Alpha virt. eigenvalues -- 0.45561 0.46145 0.46861 0.48330 0.48801 Alpha virt. eigenvalues -- 0.49337 0.50480 0.50759 0.51330 0.52154 Alpha virt. eigenvalues -- 0.52567 0.53188 0.53546 0.53731 0.54450 Alpha virt. eigenvalues -- 0.56286 0.56405 0.56807 0.57524 0.59257 Alpha virt. eigenvalues -- 0.60494 0.60778 0.61091 0.61624 0.62134 Alpha virt. eigenvalues -- 0.62971 0.63469 0.65144 0.65724 0.66499 Alpha virt. eigenvalues -- 0.67340 0.67840 0.68999 0.69208 0.69639 Alpha virt. eigenvalues -- 0.69929 0.70758 0.71952 0.72698 0.73394 Alpha virt. eigenvalues -- 0.74352 0.75062 0.76251 0.76887 0.77238 Alpha virt. eigenvalues -- 0.78355 0.79158 0.79831 0.80834 0.81747 Alpha virt. eigenvalues -- 0.82596 0.83434 0.83662 0.84440 0.84896 Alpha virt. eigenvalues -- 0.86984 0.87701 0.88410 0.89465 0.90259 Alpha virt. eigenvalues -- 0.91133 0.91670 0.93051 0.94910 0.95434 Alpha virt. eigenvalues -- 0.96557 0.97748 0.99930 1.01564 1.03268 Alpha virt. eigenvalues -- 1.04649 1.04762 1.07593 1.07965 1.08845 Alpha virt. eigenvalues -- 1.10230 1.11973 1.13004 1.13161 1.14690 Alpha virt. eigenvalues -- 1.15986 1.17192 1.17909 1.18837 1.19015 Alpha virt. eigenvalues -- 1.20094 1.21540 1.22401 1.23021 1.23775 Alpha virt. eigenvalues -- 1.24469 1.25797 1.27071 1.28476 1.29234 Alpha virt. eigenvalues -- 1.30253 1.32584 1.33821 1.34476 1.35020 Alpha virt. eigenvalues -- 1.35689 1.36173 1.37197 1.38318 1.40665 Alpha virt. eigenvalues -- 1.44319 1.44674 1.45467 1.47246 1.49382 Alpha virt. eigenvalues -- 1.51587 1.53590 1.53923 1.55291 1.57949 Alpha virt. eigenvalues -- 1.58922 1.60326 1.62183 1.63499 1.65174 Alpha virt. eigenvalues -- 1.68044 1.68547 1.70396 1.71782 1.74480 Alpha virt. eigenvalues -- 1.75656 1.77390 1.78009 1.78694 1.79489 Alpha virt. eigenvalues -- 1.81600 1.82953 1.84292 1.85998 1.88137 Alpha virt. eigenvalues -- 1.88632 1.89278 1.90961 1.91833 1.93812 Alpha virt. eigenvalues -- 1.95508 1.97086 1.97619 1.98647 1.99443 Alpha virt. eigenvalues -- 2.00725 2.04435 2.05727 2.06293 2.07862 Alpha virt. eigenvalues -- 2.08943 2.10381 2.12390 2.14535 2.16981 Alpha virt. eigenvalues -- 2.17339 2.19743 2.21026 2.26702 2.27471 Alpha virt. eigenvalues -- 2.28270 2.30332 2.31840 2.32675 2.34855 Alpha virt. eigenvalues -- 2.36755 2.39557 2.41551 2.48037 2.49431 Alpha virt. eigenvalues -- 2.51279 2.52356 2.57104 2.58556 2.61581 Alpha virt. eigenvalues -- 2.64792 2.65275 2.65639 2.67483 2.67777 Alpha virt. eigenvalues -- 2.68982 2.70610 2.74563 2.74623 2.75614 Alpha virt. eigenvalues -- 2.77434 2.78273 2.81157 2.86024 2.87322 Alpha virt. eigenvalues -- 2.88972 2.89863 2.92431 2.94123 2.94513 Alpha virt. eigenvalues -- 2.98793 3.00386 3.02242 3.04117 3.08202 Alpha virt. eigenvalues -- 3.10739 3.11322 3.13506 3.13934 3.14808 Alpha virt. eigenvalues -- 3.15581 3.15979 3.17349 3.21544 3.25159 Alpha virt. eigenvalues -- 3.27577 3.28488 3.29909 3.31397 3.33743 Alpha virt. eigenvalues -- 3.34168 3.34913 3.36249 3.37529 3.38130 Alpha virt. eigenvalues -- 3.38454 3.41025 3.41775 3.41996 3.43660 Alpha virt. eigenvalues -- 3.44612 3.46096 3.48399 3.49144 3.50263 Alpha virt. eigenvalues -- 3.51477 3.56044 3.56779 3.57686 3.58492 Alpha virt. eigenvalues -- 3.59752 3.61292 3.61509 3.62838 3.65279 Alpha virt. eigenvalues -- 3.66964 3.68887 3.70039 3.71803 3.73789 Alpha virt. eigenvalues -- 3.75130 3.77298 3.80015 3.82975 3.84418 Alpha virt. eigenvalues -- 3.90135 3.92883 3.94566 3.95020 3.97312 Alpha virt. eigenvalues -- 3.97410 4.04432 4.05740 4.08495 4.10184 Alpha virt. eigenvalues -- 4.12942 4.15221 4.18511 4.20871 4.24620 Alpha virt. eigenvalues -- 4.42401 4.46843 4.55205 4.69791 4.77270 Alpha virt. eigenvalues -- 4.92437 5.03713 5.04569 5.12789 5.15464 Alpha virt. eigenvalues -- 5.21702 5.24697 5.29004 5.40967 5.47040 Alpha virt. eigenvalues -- 5.78181 6.00524 6.03554 6.09216 6.25495 Alpha virt. eigenvalues -- 6.26170 6.30698 6.34126 6.37781 6.77468 Alpha virt. eigenvalues -- 6.80092 6.82284 6.86747 6.87400 6.94690 Alpha virt. eigenvalues -- 6.98175 6.99139 7.02016 7.03354 7.03526 Alpha virt. eigenvalues -- 7.06504 7.15002 7.22574 7.23064 7.24761 Alpha virt. eigenvalues -- 7.26812 7.33251 7.35865 7.45859 7.49534 Alpha virt. eigenvalues -- 7.61704 7.63468 7.74457 23.74188 23.89873 Alpha virt. eigenvalues -- 23.96666 23.98911 24.04931 24.06656 24.10295 Alpha virt. eigenvalues -- 24.13447 24.15390 24.19841 48.07317 49.99327 Alpha virt. eigenvalues -- 50.00171 50.03241 50.07710 289.82870 289.84418 Alpha virt. eigenvalues -- 289.953061020.89154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871234 0.181173 -0.112333 -0.019639 -0.053487 -0.001199 2 O 0.181173 8.123351 0.321421 -0.112949 -0.063010 0.004523 3 C -0.112333 0.321421 5.344041 0.548987 -0.366626 -0.057345 4 O -0.019639 -0.112949 0.548987 8.177732 -0.072287 -0.004353 5 C -0.053487 -0.063010 -0.366626 -0.072287 5.981539 0.438689 6 H -0.001199 0.004523 -0.057345 -0.004353 0.438689 0.486468 7 H 0.005183 0.002862 -0.012915 0.004084 0.378888 -0.016309 8 H 0.400714 -0.044227 0.010937 0.002072 0.006997 0.000013 9 H 0.423828 -0.029656 -0.022622 -0.002448 0.004214 -0.000017 10 H 0.417537 -0.032409 -0.008197 -0.002269 -0.000020 0.000004 11 Br -0.014307 -0.016202 -0.098135 -0.012492 0.180287 -0.040427 12 O -0.005089 0.009035 -0.056882 -0.005170 0.078320 -0.035398 13 C 0.016543 -0.003618 -0.130787 -0.164366 0.221522 -0.065044 14 C 0.017018 0.015672 -0.088593 -0.054440 0.333338 -0.054166 15 C -0.000651 -0.002688 0.030997 0.000789 0.015838 0.005055 16 C 0.000880 0.001911 -0.001298 0.002307 0.000165 -0.001358 17 C -0.001890 -0.001824 -0.258819 0.099552 -0.360257 0.030510 18 C -0.020889 -0.017269 0.322864 0.096301 -0.279590 0.087119 19 H 0.000567 0.000110 0.023859 -0.003803 -0.022539 -0.000548 20 H -0.000014 -0.000004 0.000507 0.000092 0.000652 0.000093 21 C 0.000085 0.000152 -0.008538 0.000712 -0.009275 -0.000646 22 O -0.000000 0.000000 0.000050 0.000002 0.000043 0.000001 23 H -0.000000 0.000000 0.000021 0.000000 0.000023 0.000000 24 H -0.000000 -0.000000 -0.000081 -0.000002 0.000034 -0.000004 25 H 0.000009 0.000010 0.000578 0.000047 -0.000460 0.000065 7 8 9 10 11 12 1 C 0.005183 0.400714 0.423828 0.417537 -0.014307 -0.005089 2 O 0.002862 -0.044227 -0.029656 -0.032409 -0.016202 0.009035 3 C -0.012915 0.010937 -0.022622 -0.008197 -0.098135 -0.056882 4 O 0.004084 0.002072 -0.002448 -0.002269 -0.012492 -0.005170 5 C 0.378888 0.006997 0.004214 -0.000020 0.180287 0.078320 6 H -0.016309 0.000013 -0.000017 0.000004 -0.040427 -0.035398 7 H 0.498312 -0.000060 0.000041 0.000001 -0.043541 -0.038874 8 H -0.000060 0.527541 -0.026036 -0.025199 -0.000110 0.000135 9 H 0.000041 -0.026036 0.530730 -0.033327 0.000055 -0.000049 10 H 0.000001 -0.025199 -0.033327 0.531578 0.000656 -0.000119 11 Br -0.043541 -0.000110 0.000055 0.000656 35.529680 0.026594 12 O -0.038874 0.000135 -0.000049 -0.000119 0.026594 8.510650 13 C 0.000434 -0.000397 0.002330 -0.000138 -0.020935 0.622769 14 C -0.025088 -0.000474 0.002031 0.000024 0.011412 -0.453282 15 C -0.003086 0.000009 0.000116 -0.000028 -0.002207 0.004555 16 C 0.000633 -0.000016 -0.000019 0.000038 0.001316 -0.020817 17 C 0.009241 0.000009 0.001589 -0.000324 0.002563 -0.148643 18 C 0.036075 0.000174 -0.003822 0.000476 0.006885 0.023320 19 H 0.000036 -0.000001 -0.000010 0.000010 -0.000058 0.003426 20 H 0.000001 -0.000000 -0.000000 0.000000 -0.000006 -0.000385 21 C 0.000044 -0.000000 0.000003 -0.000001 0.000031 -0.003841 22 O 0.000000 -0.000000 0.000000 -0.000000 0.000003 -0.000027 23 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000007 24 H -0.000001 -0.000000 0.000000 -0.000000 0.000005 -0.000899 25 H 0.000041 -0.000000 -0.000001 0.000000 -0.000001 0.009720 13 14 15 16 17 18 1 C 0.016543 0.017018 -0.000651 0.000880 -0.001890 -0.020889 2 O -0.003618 0.015672 -0.002688 0.001911 -0.001824 -0.017269 3 C -0.130787 -0.088593 0.030997 -0.001298 -0.258819 0.322864 4 O -0.164366 -0.054440 0.000789 0.002307 0.099552 0.096301 5 C 0.221522 0.333338 0.015838 0.000165 -0.360257 -0.279590 6 H -0.065044 -0.054166 0.005055 -0.001358 0.030510 0.087119 7 H 0.000434 -0.025088 -0.003086 0.000633 0.009241 0.036075 8 H -0.000397 -0.000474 0.000009 -0.000016 0.000009 0.000174 9 H 0.002330 0.002031 0.000116 -0.000019 0.001589 -0.003822 10 H -0.000138 0.000024 -0.000028 0.000038 -0.000324 0.000476 11 Br -0.020935 0.011412 -0.002207 0.001316 0.002563 0.006885 12 O 0.622769 -0.453282 0.004555 -0.020817 -0.148643 0.023320 13 C 9.157967 -3.062613 1.188729 -1.450238 -0.399623 0.138990 14 C -3.062613 14.823143 -2.210514 1.328191 -3.527699 -1.450798 15 C 1.188729 -2.210514 8.439794 -0.600706 -0.671981 0.358326 16 C -1.450238 1.328191 -0.600706 7.085965 -0.826509 0.562186 17 C -0.399623 -3.527699 -0.671981 -0.826509 22.151604 -10.413439 18 C 0.138990 -1.450798 0.358326 0.562186 -10.413439 16.245393 19 H -0.099128 0.058309 -0.018550 0.041443 -0.130123 0.484183 20 H 0.020352 -0.036665 0.052195 -0.058801 0.394180 -0.006069 21 C -0.182734 0.328659 -0.549191 -0.519094 1.034628 -0.782318 22 O -0.008888 0.018199 0.020512 0.086717 -0.295085 0.139371 23 H 0.012528 0.031829 0.122517 -0.186885 -0.068329 0.009434 24 H 0.004017 0.018884 0.403676 -0.090806 0.000742 -0.005338 25 H -0.126767 0.478464 -0.053044 0.023718 -0.019368 0.034241 19 20 21 22 23 24 1 C 0.000567 -0.000014 0.000085 -0.000000 -0.000000 -0.000000 2 O 0.000110 -0.000004 0.000152 0.000000 0.000000 -0.000000 3 C 0.023859 0.000507 -0.008538 0.000050 0.000021 -0.000081 4 O -0.003803 0.000092 0.000712 0.000002 0.000000 -0.000002 5 C -0.022539 0.000652 -0.009275 0.000043 0.000023 0.000034 6 H -0.000548 0.000093 -0.000646 0.000001 0.000000 -0.000004 7 H 0.000036 0.000001 0.000044 0.000000 0.000000 -0.000001 8 H -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 9 H -0.000010 -0.000000 0.000003 0.000000 -0.000000 0.000000 10 H 0.000010 0.000000 -0.000001 -0.000000 0.000000 -0.000000 11 Br -0.000058 -0.000006 0.000031 0.000003 0.000001 0.000005 12 O 0.003426 -0.000385 -0.003841 -0.000027 0.000007 -0.000899 13 C -0.099128 0.020352 -0.182734 -0.008888 0.012528 0.004017 14 C 0.058309 -0.036665 0.328659 0.018199 0.031829 0.018884 15 C -0.018550 0.052195 -0.549191 0.020512 0.122517 0.403676 16 C 0.041443 -0.058801 -0.519094 0.086717 -0.186885 -0.090806 17 C -0.130123 0.394180 1.034628 -0.295085 -0.068329 0.000742 18 C 0.484183 -0.006069 -0.782318 0.139371 0.009434 -0.005338 19 H 0.551934 -0.006678 0.001484 0.000176 0.000035 0.000116 20 H -0.006678 0.557086 -0.033178 0.006766 0.000093 -0.000464 21 C 0.001484 -0.033178 5.849916 0.312053 0.422007 0.000175 22 O 0.000176 0.006766 0.312053 8.340432 -0.075505 0.000424 23 H 0.000035 0.000093 0.422007 -0.075505 0.633605 0.008079 24 H 0.000116 -0.000464 0.000175 0.000424 0.008079 0.562582 25 H -0.000445 0.000115 0.001358 -0.000003 0.000034 -0.006820 25 1 C 0.000009 2 O 0.000010 3 C 0.000578 4 O 0.000047 5 C -0.000460 6 H 0.000065 7 H 0.000041 8 H -0.000000 9 H -0.000001 10 H 0.000000 11 Br -0.000001 12 O 0.009720 13 C -0.126767 14 C 0.478464 15 C -0.053044 16 C 0.023718 17 C -0.019368 18 C 0.034241 19 H -0.000445 20 H 0.000115 21 C 0.001358 22 O -0.000003 23 H 0.000034 24 H -0.006820 25 H 0.562302 Mulliken charges: 1 1 C -0.105274 2 O -0.336365 3 C 0.618910 4 O -0.478461 5 C -0.413002 6 H 0.224274 7 H 0.203998 8 H 0.147919 9 H 0.153072 10 H 0.151706 11 Br -0.511068 12 O -0.519056 13 C 0.329093 14 C -0.500840 15 C -0.530461 16 C 0.621075 17 C -0.600703 18 C 0.434196 19 H 0.116195 20 H 0.110131 21 C 0.137509 22 O -0.545240 23 H 0.090505 24 H 0.105683 25 H 0.096206 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.347422 2 O -0.336365 3 C 0.618910 4 O -0.478461 5 C 0.015270 11 Br -0.511068 12 O -0.519056 13 C 0.329093 14 C -0.404634 15 C -0.424778 16 C 0.621075 17 C -0.490572 18 C 0.550391 21 C 0.228014 22 O -0.545240 APT charges: 1 1 C 0.574719 2 O -1.090401 3 C 1.630265 4 O -0.996670 5 C 1.699148 6 H -0.043327 7 H -0.030348 8 H 0.008089 9 H -0.016589 10 H -0.016103 11 Br -1.231409 12 O -2.224515 13 C 1.522381 14 C -0.631562 15 C 0.450697 16 C -1.120892 17 C 0.442882 18 C -0.510247 19 H 0.069439 20 H 0.062330 21 C 1.798645 22 O -1.334293 23 H -0.083894 24 H 0.027942 25 H 0.043717 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.550116 2 O -1.090401 3 C 1.630265 4 O -0.996670 5 C 1.625472 11 Br -1.231409 12 O -2.224515 13 C 1.522381 14 C -0.587846 15 C 0.478639 16 C -1.120892 17 C 0.505212 18 C -0.440808 21 C 1.714750 22 O -1.334293 Electronic spatial extent (au): = 6569.6586 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1726 Y= 5.2656 Z= 2.9052 Tot= 6.1271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -174.1164 YY= -108.6922 ZZ= -112.5874 XY= -4.8903 XZ= 19.0369 YZ= -4.7378 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3177 YY= 23.1065 ZZ= 19.2112 XY= -4.8903 XZ= 19.0369 YZ= -4.7378 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -289.4596 YYY= 11.8477 ZZZ= 15.4638 XYY= -61.3844 XXY= 140.9281 XXZ= 103.6939 XZZ= -49.8454 YZZ= -5.3113 YYZ= -7.8733 XYZ= -10.9088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8416.9398 YYYY= -1050.1459 ZZZZ= -635.5566 XXXY= 390.9581 XXXZ= 716.9291 YYYX= -9.6781 YYYZ= -41.3579 ZZZX= 3.2739 ZZZY= 0.8501 XXYY= -1386.7190 XXZZ= -1310.2193 YYZZ= -292.6421 XXYZ= -126.8764 YYXZ= 48.3734 ZZXY= 65.6116 N-N= 1.217678682596D+03 E-N=-1.021895374815D+04 KE= 3.256989586323D+03 Exact polarizability: 449.040 16.637 217.044 -13.712 33.926 214.594 Approx polarizability: 444.334 10.854 245.434 -21.675 52.275 254.685 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -441.4759 -4.3111 -3.9855 -0.0081 -0.0062 -0.0059 Low frequencies --- 7.7549 18.7843 35.1640 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 589.0749513 156.0463437 44.7938203 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 -- -441.4758 18.5761 35.0416 Red. masses -- 12.1345 7.2039 4.5640 Frc consts -- 1.3934 0.0015 0.0033 IR Inten -- 3064.9736 0.1478 1.2606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.24 0.02 0.07 -0.04 0.04 0.18 2 8 0.00 0.01 -0.00 -0.12 0.03 0.03 -0.02 -0.01 0.11 3 6 0.07 0.05 0.01 -0.07 0.09 -0.02 -0.03 0.02 0.04 4 8 -0.01 -0.00 -0.01 -0.12 0.14 -0.04 -0.05 0.09 0.03 5 6 0.79 0.48 0.19 0.05 0.09 -0.05 0.00 -0.03 -0.03 6 1 0.09 0.01 0.02 0.09 0.14 -0.10 -0.01 -0.02 -0.08 7 1 0.02 0.02 0.04 0.08 0.06 -0.04 0.03 -0.08 -0.01 8 1 -0.02 -0.00 -0.00 -0.25 -0.02 0.12 -0.03 0.01 0.24 9 1 -0.03 -0.01 -0.02 -0.30 0.08 0.02 -0.05 0.06 0.18 10 1 -0.03 -0.01 0.00 -0.27 -0.01 0.10 -0.07 0.09 0.18 11 35 -0.06 -0.04 -0.01 0.13 -0.05 0.01 -0.01 -0.01 -0.04 12 8 -0.16 -0.14 0.00 0.01 0.18 -0.12 0.01 -0.02 -0.05 13 6 -0.02 -0.09 -0.04 -0.00 0.11 -0.07 0.01 0.00 -0.05 14 6 -0.09 -0.01 -0.03 -0.02 -0.03 0.01 0.02 0.20 -0.14 15 6 -0.05 0.01 -0.02 -0.03 -0.12 0.06 0.03 0.20 -0.12 16 6 -0.03 0.01 0.01 -0.03 -0.09 0.03 0.03 0.02 -0.01 17 6 0.01 -0.00 -0.01 -0.01 0.06 -0.05 0.02 -0.15 0.07 18 6 -0.02 -0.02 -0.01 -0.00 0.16 -0.10 0.01 -0.16 0.05 19 1 0.00 -0.04 -0.03 0.01 0.27 -0.16 0.01 -0.30 0.10 20 1 0.02 0.01 -0.01 -0.01 0.09 -0.07 0.02 -0.29 0.15 21 6 0.01 0.00 0.00 -0.05 -0.20 0.09 0.03 0.02 0.02 22 8 -0.02 0.01 0.01 -0.05 -0.19 0.09 0.03 -0.15 0.12 23 1 0.01 0.00 0.00 -0.06 -0.31 0.15 0.04 0.17 -0.06 24 1 -0.08 0.03 0.01 -0.04 -0.23 0.12 0.04 0.35 -0.19 25 1 -0.10 -0.02 -0.03 -0.02 -0.06 0.03 0.02 0.33 -0.22 4 5 6 A A A Frequencies -- 46.5059 65.6208 90.2403 Red. masses -- 8.3335 4.4371 7.6906 Frc consts -- 0.0106 0.0113 0.0369 IR Inten -- 0.8379 12.3448 1.3224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.10 0.33 0.20 0.08 -0.02 0.14 -0.05 2 8 -0.01 -0.03 0.03 0.13 0.08 0.02 -0.03 0.13 -0.05 3 6 -0.07 -0.02 -0.07 -0.01 0.00 -0.02 -0.06 0.11 -0.06 4 8 -0.18 0.01 -0.10 -0.09 -0.03 -0.04 -0.09 0.09 -0.06 5 6 0.01 -0.05 -0.13 -0.02 -0.01 -0.03 -0.04 0.12 -0.05 6 1 -0.04 -0.06 -0.23 -0.02 -0.01 -0.04 -0.03 0.13 -0.03 7 1 0.12 -0.09 -0.10 -0.01 -0.01 -0.03 -0.03 0.13 -0.05 8 1 -0.02 -0.01 0.19 0.45 0.26 0.11 0.02 0.16 -0.04 9 1 -0.14 -0.00 0.01 0.43 0.06 0.13 -0.01 0.10 -0.07 10 1 -0.20 0.03 0.16 0.28 0.36 0.04 -0.05 0.15 -0.03 11 35 -0.11 0.04 0.07 -0.00 -0.08 0.03 0.08 -0.02 0.02 12 8 0.04 -0.07 -0.21 -0.06 0.03 -0.08 -0.01 0.07 -0.08 13 6 0.06 -0.08 -0.13 -0.05 0.04 -0.06 -0.04 -0.10 0.03 14 6 -0.01 -0.13 -0.02 -0.07 0.02 -0.03 -0.04 -0.08 0.02 15 6 0.02 -0.09 0.06 -0.07 0.01 0.00 -0.04 -0.10 0.05 16 6 0.12 -0.01 0.04 -0.04 0.02 0.00 -0.03 -0.15 0.08 17 6 0.19 0.02 -0.07 -0.02 0.05 -0.04 -0.04 -0.30 0.15 18 6 0.16 -0.01 -0.14 -0.03 0.06 -0.07 -0.05 -0.29 0.14 19 1 0.21 0.00 -0.21 -0.02 0.08 -0.09 -0.04 -0.38 0.17 20 1 0.27 0.08 -0.08 -0.00 0.06 -0.04 -0.05 -0.38 0.20 21 6 0.16 0.05 0.12 -0.04 -0.00 0.04 -0.00 0.08 -0.03 22 8 0.27 0.14 0.11 -0.02 -0.01 0.05 0.04 0.27 -0.14 23 1 0.09 0.01 0.22 -0.06 -0.02 0.07 -0.01 0.11 -0.05 24 1 -0.03 -0.13 0.15 -0.08 -0.01 0.03 -0.04 -0.02 0.01 25 1 -0.09 -0.18 0.00 -0.09 0.00 -0.02 -0.04 0.01 -0.03 7 8 9 A A A Frequencies -- 114.8548 130.1111 145.4181 Red. masses -- 2.2891 8.0090 1.7105 Frc consts -- 0.0178 0.0799 0.0213 IR Inten -- 0.6348 14.7545 3.2910 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.00 0.07 -0.16 0.14 -0.01 -0.00 0.00 2 8 -0.10 -0.04 -0.04 0.06 -0.18 0.10 -0.03 -0.03 -0.02 3 6 0.03 0.04 -0.02 0.09 -0.15 0.07 0.04 0.02 -0.01 4 8 0.18 0.14 0.02 0.08 -0.14 0.07 0.15 0.10 0.02 5 6 -0.02 0.00 -0.04 0.09 -0.13 0.07 -0.01 -0.02 -0.03 6 1 -0.02 0.00 -0.04 0.11 -0.12 0.09 -0.00 -0.02 -0.04 7 1 -0.01 -0.01 -0.03 0.11 -0.11 0.07 -0.00 -0.03 -0.03 8 1 -0.40 -0.20 -0.11 -0.12 -0.28 0.11 0.47 0.26 0.15 9 1 0.09 0.33 0.48 0.07 0.00 0.33 -0.01 -0.36 -0.42 10 1 0.48 0.05 -0.34 0.25 -0.15 0.01 -0.48 0.11 0.30 11 35 -0.02 -0.03 0.03 0.07 0.12 -0.02 0.00 -0.00 0.02 12 8 -0.01 -0.01 -0.03 -0.10 0.11 -0.21 -0.03 -0.02 -0.01 13 6 -0.01 -0.01 -0.03 -0.10 0.03 -0.14 -0.03 -0.02 -0.02 14 6 -0.02 -0.01 -0.02 -0.15 0.02 -0.09 -0.03 -0.01 -0.02 15 6 -0.02 -0.01 -0.01 -0.15 -0.05 0.01 -0.03 -0.00 -0.01 16 6 -0.00 -0.00 -0.01 -0.12 -0.08 0.03 -0.02 0.00 -0.01 17 6 0.00 -0.00 -0.02 -0.08 -0.09 -0.01 -0.01 -0.00 -0.02 18 6 -0.00 -0.01 -0.03 -0.08 -0.04 -0.09 -0.02 -0.01 -0.02 19 1 0.00 -0.01 -0.04 -0.06 -0.05 -0.11 -0.01 -0.01 -0.03 20 1 0.01 -0.00 -0.02 -0.04 -0.12 0.01 -0.01 0.00 -0.02 21 6 0.00 0.00 0.01 -0.09 -0.00 0.08 -0.02 0.01 0.01 22 8 0.02 0.00 0.01 -0.00 0.15 0.02 0.01 0.01 0.02 23 1 -0.01 0.00 0.02 -0.15 -0.07 0.17 -0.03 0.02 0.02 24 1 -0.02 -0.01 -0.00 -0.18 -0.06 0.04 -0.04 0.00 -0.01 25 1 -0.03 -0.01 -0.02 -0.19 0.06 -0.12 -0.04 -0.01 -0.02 10 11 12 A A A Frequencies -- 156.4525 165.3290 193.8819 Red. masses -- 7.9080 6.6697 4.8175 Frc consts -- 0.1140 0.1074 0.1067 IR Inten -- 11.1701 7.5774 23.2048 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 0.02 0.02 -0.15 -0.15 -0.07 -0.03 2 8 -0.02 -0.03 0.03 -0.09 0.14 0.05 0.36 0.19 0.08 3 6 0.04 -0.01 0.07 -0.07 0.06 0.21 0.15 0.08 0.01 4 8 0.10 -0.01 0.09 -0.00 -0.05 0.24 0.07 0.06 -0.01 5 6 0.03 0.02 0.09 -0.14 0.11 0.27 -0.04 -0.04 -0.05 6 1 0.03 0.01 0.12 -0.13 0.10 0.34 -0.03 -0.03 -0.05 7 1 0.01 0.04 0.09 -0.17 0.16 0.26 -0.02 -0.04 -0.04 8 1 0.18 0.07 0.03 0.04 0.16 -0.30 -0.41 -0.24 -0.08 9 1 0.05 -0.18 -0.11 0.07 -0.12 -0.20 -0.39 0.27 -0.17 10 1 -0.11 -0.00 0.10 0.03 -0.09 -0.11 -0.05 -0.45 0.07 11 35 -0.13 -0.07 -0.04 0.01 -0.02 -0.04 -0.03 -0.04 0.01 12 8 0.09 0.29 -0.11 0.00 0.02 -0.01 -0.02 -0.02 0.00 13 6 0.09 0.20 -0.04 -0.03 -0.03 -0.07 -0.03 0.00 -0.02 14 6 0.11 0.18 -0.04 -0.01 -0.07 -0.08 -0.03 0.02 -0.03 15 6 0.09 -0.05 0.06 -0.02 -0.06 -0.10 -0.04 -0.00 -0.02 16 6 0.05 -0.15 0.11 -0.01 -0.03 -0.12 -0.05 -0.02 -0.01 17 6 0.04 -0.07 0.10 -0.02 -0.02 -0.12 -0.04 -0.01 -0.02 18 6 0.07 0.09 0.03 -0.03 -0.02 -0.09 -0.04 0.00 -0.03 19 1 0.06 0.10 0.04 -0.04 -0.02 -0.09 -0.04 0.00 -0.02 20 1 0.01 -0.15 0.14 -0.05 0.00 -0.14 -0.04 -0.01 -0.02 21 6 0.03 -0.17 0.04 0.05 0.02 0.03 -0.04 -0.01 0.04 22 8 -0.02 0.14 -0.18 0.26 0.01 0.12 0.02 0.04 0.02 23 1 0.05 -0.47 0.15 -0.09 0.10 0.13 -0.08 -0.05 0.10 24 1 0.09 -0.10 0.08 -0.02 -0.08 -0.10 -0.04 -0.01 -0.02 25 1 0.15 0.28 -0.10 -0.00 -0.10 -0.07 -0.04 0.04 -0.04 13 14 15 A A A Frequencies -- 207.3846 232.1861 294.6311 Red. masses -- 4.4007 5.6151 3.2624 Frc consts -- 0.1115 0.1784 0.1669 IR Inten -- 7.0014 7.6185 25.2318 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.02 0.01 0.12 0.13 -0.16 -0.15 2 8 -0.04 -0.02 -0.03 0.03 -0.09 -0.05 -0.03 -0.01 0.11 3 6 -0.04 -0.01 -0.04 0.05 -0.04 -0.10 -0.03 0.02 0.07 4 8 -0.05 0.00 -0.05 0.02 -0.04 -0.11 -0.12 0.19 0.03 5 6 -0.00 -0.01 -0.04 0.08 0.02 -0.06 0.10 -0.10 -0.11 6 1 -0.02 -0.01 -0.06 0.11 0.01 0.02 0.10 -0.03 -0.33 7 1 -0.02 -0.03 -0.05 0.02 0.05 -0.08 0.21 -0.29 -0.05 8 1 0.02 0.02 0.02 0.01 -0.07 0.24 0.10 0.01 -0.38 9 1 0.03 0.01 0.03 -0.04 0.08 0.14 0.21 -0.32 -0.15 10 1 0.01 0.08 -0.02 -0.06 0.13 0.09 0.23 -0.31 -0.15 11 35 0.03 0.02 0.01 -0.03 -0.01 0.00 -0.00 0.00 0.00 12 8 -0.02 -0.19 0.19 0.03 0.21 0.11 -0.00 0.01 0.02 13 6 -0.01 0.03 0.01 -0.00 0.09 0.11 0.01 0.04 0.02 14 6 0.04 0.17 -0.11 0.07 -0.05 0.06 0.02 0.02 0.01 15 6 -0.00 0.02 -0.07 0.02 -0.10 -0.10 -0.00 -0.03 -0.00 16 6 -0.04 -0.10 -0.01 -0.08 -0.08 -0.14 -0.03 -0.06 0.01 17 6 -0.06 0.01 -0.04 -0.18 -0.06 -0.03 -0.04 -0.04 0.02 18 6 -0.04 0.06 -0.02 -0.12 0.05 0.10 -0.02 0.05 0.01 19 1 -0.06 0.06 0.01 -0.19 0.14 0.15 -0.02 0.11 -0.01 20 1 -0.10 -0.02 -0.03 -0.33 -0.06 -0.06 -0.07 -0.05 0.02 21 6 -0.03 -0.21 0.13 -0.01 0.09 -0.07 -0.01 0.04 -0.03 22 8 0.12 0.14 -0.03 0.25 -0.02 0.11 0.02 -0.01 0.02 23 1 -0.16 -0.61 0.44 -0.14 0.41 -0.07 -0.01 0.20 -0.09 24 1 0.02 0.01 -0.09 0.09 -0.14 -0.18 0.02 -0.03 -0.03 25 1 0.09 0.27 -0.16 0.21 -0.07 0.10 0.04 0.03 0.01 16 17 18 A A A Frequencies -- 321.4933 414.0215 432.0891 Red. masses -- 3.3021 8.6541 2.8777 Frc consts -- 0.2011 0.8740 0.3165 IR Inten -- 23.5147 52.0483 4.3739 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.02 -0.01 0.03 -0.01 0.07 -0.13 0.04 2 8 -0.00 -0.02 0.03 -0.04 0.00 -0.02 0.04 -0.09 0.03 3 6 0.00 0.00 0.00 0.01 0.02 0.01 0.03 -0.02 -0.07 4 8 -0.02 0.05 -0.01 -0.01 -0.03 0.01 -0.05 0.14 -0.11 5 6 0.03 -0.01 -0.02 0.06 0.01 -0.00 -0.10 0.12 0.11 6 1 0.04 -0.00 -0.04 0.07 0.04 -0.06 -0.07 -0.00 0.52 7 1 0.05 -0.03 -0.02 0.18 0.01 0.03 -0.31 0.48 0.00 8 1 0.03 -0.01 -0.07 0.00 0.03 0.01 0.06 -0.10 -0.01 9 1 0.05 -0.08 -0.02 0.00 0.02 0.01 0.08 -0.16 0.03 10 1 0.05 -0.08 -0.02 -0.02 0.06 -0.02 0.09 -0.15 0.03 11 35 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 12 8 0.01 0.11 -0.06 0.34 -0.01 0.03 0.03 0.01 0.05 13 6 -0.01 -0.06 0.07 0.25 -0.07 -0.07 0.00 -0.01 -0.03 14 6 0.00 -0.08 0.06 0.15 -0.05 0.02 0.01 0.07 -0.08 15 6 0.01 0.07 -0.05 0.07 0.00 -0.05 -0.01 -0.08 0.05 16 6 0.02 0.21 -0.14 -0.19 0.01 -0.04 0.00 -0.02 0.02 17 6 -0.01 0.11 -0.06 -0.05 -0.12 -0.16 0.03 0.06 -0.05 18 6 -0.03 -0.17 0.13 0.01 -0.07 -0.15 -0.01 -0.08 -0.00 19 1 -0.06 -0.33 0.22 -0.10 0.03 -0.04 0.00 -0.15 0.01 20 1 -0.03 0.11 -0.07 0.08 -0.15 -0.11 0.08 0.17 -0.10 21 6 -0.02 -0.13 0.07 -0.26 0.13 0.19 0.00 0.04 0.00 22 8 0.02 0.02 -0.01 -0.27 0.16 0.20 -0.03 -0.00 0.02 23 1 -0.10 -0.63 0.38 -0.33 0.14 0.26 0.02 0.10 -0.05 24 1 0.02 0.03 -0.05 0.21 -0.07 -0.20 -0.04 -0.18 0.12 25 1 0.01 -0.13 0.10 0.05 -0.07 0.00 -0.02 0.13 -0.12 19 20 21 A A A Frequencies -- 434.8191 495.6058 523.9874 Red. masses -- 2.9866 4.4233 2.6206 Frc consts -- 0.3327 0.6401 0.4239 IR Inten -- 6.1005 23.3300 22.0302 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.02 -0.01 0.02 -0.01 0.00 -0.00 0.00 2 8 0.02 -0.04 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 3 6 0.02 -0.01 -0.04 0.01 0.01 0.01 -0.01 -0.01 -0.01 4 8 -0.02 0.07 -0.05 -0.01 -0.03 0.01 0.00 0.01 -0.00 5 6 -0.05 0.06 0.06 0.05 -0.04 -0.06 -0.02 0.01 0.02 6 1 -0.03 0.01 0.26 0.15 0.07 -0.19 -0.08 -0.05 0.07 7 1 -0.17 0.24 -0.00 0.12 -0.19 -0.03 -0.05 0.07 0.01 8 1 0.03 -0.05 -0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 9 1 0.04 -0.08 0.01 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 10 1 0.04 -0.08 0.02 -0.01 0.03 -0.01 0.00 -0.01 0.00 11 35 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 12 8 -0.00 0.01 0.02 0.07 0.14 0.29 -0.04 -0.13 -0.06 13 6 -0.01 -0.01 -0.02 -0.08 0.08 -0.18 0.06 0.19 -0.06 14 6 -0.03 -0.17 0.08 -0.08 -0.08 -0.16 0.04 0.06 0.05 15 6 0.02 0.18 -0.10 -0.04 -0.04 0.05 -0.00 -0.10 0.05 16 6 0.02 0.03 -0.00 0.08 0.12 -0.01 -0.00 0.15 -0.11 17 6 -0.00 -0.15 0.09 0.06 -0.03 0.07 -0.03 -0.09 0.03 18 6 0.02 0.15 -0.10 -0.05 -0.07 -0.12 0.03 0.05 0.03 19 1 0.04 0.22 -0.16 0.05 -0.40 -0.13 -0.06 -0.26 0.26 20 1 -0.02 -0.39 0.23 0.12 -0.26 0.21 -0.12 -0.45 0.23 21 6 0.01 -0.05 0.03 0.07 0.01 0.01 -0.02 0.02 -0.02 22 8 0.00 0.02 -0.02 -0.02 -0.01 -0.01 0.01 -0.01 0.01 23 1 0.00 -0.18 0.09 0.11 -0.10 0.02 -0.06 -0.08 0.06 24 1 0.03 0.40 -0.20 -0.17 -0.19 0.29 -0.00 -0.48 0.21 25 1 -0.07 -0.32 0.16 -0.23 -0.30 -0.06 0.04 -0.27 0.25 22 23 24 A A A Frequencies -- 611.6820 650.6077 661.9352 Red. masses -- 7.1681 7.1219 4.8022 Frc consts -- 1.5802 1.7762 1.2397 IR Inten -- 163.4437 62.0255 32.5169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.06 -0.15 0.10 2 8 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.05 0.04 0.19 3 6 0.02 0.01 0.00 -0.05 -0.02 -0.01 -0.13 0.11 -0.08 4 8 -0.01 0.00 -0.00 0.02 -0.00 0.01 0.14 -0.19 0.00 5 6 0.01 0.01 0.01 -0.01 0.01 -0.01 -0.09 0.27 -0.24 6 1 -0.01 -0.01 0.03 -0.08 -0.03 -0.03 -0.14 0.31 -0.42 7 1 0.10 0.08 0.03 -0.07 -0.03 -0.02 -0.06 0.19 -0.23 8 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.05 -0.19 9 1 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.13 -0.31 0.07 10 1 -0.00 0.01 -0.01 0.01 -0.03 0.01 0.17 -0.33 0.10 11 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 8 0.19 -0.07 -0.08 -0.15 -0.04 -0.09 0.01 -0.01 0.01 13 6 0.09 -0.08 -0.13 -0.09 -0.02 -0.05 0.01 -0.00 0.00 14 6 0.01 0.02 0.04 0.25 -0.18 -0.26 -0.00 0.01 0.01 15 6 0.09 0.15 0.28 0.37 -0.07 -0.03 -0.01 0.00 0.01 16 6 -0.12 0.10 0.14 0.09 0.01 0.02 -0.01 0.00 -0.00 17 6 -0.17 0.11 0.16 -0.14 0.14 0.21 0.00 -0.01 -0.01 18 6 -0.24 -0.05 -0.12 -0.23 0.03 0.01 0.01 -0.00 -0.00 19 1 -0.25 -0.01 -0.12 -0.13 -0.03 -0.09 0.01 0.00 -0.00 20 1 0.06 0.11 0.21 -0.18 0.13 0.20 0.01 -0.01 -0.00 21 6 -0.17 -0.08 -0.18 0.06 0.05 0.10 -0.01 -0.00 -0.01 22 8 0.24 -0.08 -0.08 -0.12 0.06 0.08 0.01 -0.00 -0.00 23 1 -0.24 -0.04 -0.11 0.08 0.04 0.09 -0.01 -0.00 -0.00 24 1 0.07 0.16 0.31 0.33 -0.05 0.00 -0.00 -0.00 0.00 25 1 -0.36 0.02 -0.04 0.34 -0.18 -0.24 -0.01 0.02 0.01 25 26 27 A A A Frequencies -- 731.3069 744.8990 807.3887 Red. masses -- 10.9949 2.9425 3.6722 Frc consts -- 3.4645 0.9620 1.4104 IR Inten -- 20.3267 1.1128 3.1961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.20 -0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.71 0.44 0.16 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 4 8 -0.18 -0.16 -0.07 0.00 -0.00 -0.00 0.01 0.00 0.00 5 6 -0.10 0.00 -0.06 0.00 0.00 -0.00 0.00 0.01 0.00 6 1 -0.13 -0.01 -0.05 -0.03 -0.03 0.01 -0.03 -0.02 0.00 7 1 -0.07 -0.02 -0.05 0.00 0.01 -0.00 0.16 0.12 0.03 8 1 0.08 0.08 -0.04 -0.00 0.00 -0.01 -0.00 0.00 -0.00 9 1 0.13 -0.19 0.12 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 0.03 0.09 -0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 11 35 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 8 -0.03 -0.05 -0.04 -0.01 -0.04 0.02 0.18 -0.06 -0.06 13 6 -0.01 0.00 0.00 0.02 0.20 -0.12 0.08 -0.01 -0.01 14 6 -0.00 -0.02 -0.02 -0.00 -0.07 0.05 -0.09 0.05 -0.02 15 6 0.00 -0.01 -0.02 0.02 0.14 -0.08 -0.14 0.02 -0.08 16 6 0.02 -0.01 -0.00 -0.03 -0.19 0.11 0.08 -0.02 -0.02 17 6 -0.02 0.02 0.03 0.02 0.13 -0.07 -0.15 0.02 0.05 18 6 -0.02 0.02 0.02 -0.00 -0.09 0.05 -0.15 0.01 0.06 19 1 -0.01 -0.02 0.04 -0.04 -0.48 0.25 -0.23 0.35 0.05 20 1 -0.07 0.00 0.03 0.02 0.14 -0.08 -0.36 0.18 -0.09 21 6 0.03 0.00 0.01 -0.02 -0.03 0.01 0.27 0.01 0.09 22 8 -0.02 0.01 0.01 0.00 0.01 -0.00 -0.06 0.00 -0.02 23 1 0.04 0.00 0.01 0.00 0.19 -0.10 0.40 -0.05 -0.01 24 1 -0.01 0.01 -0.02 0.02 0.06 -0.05 -0.25 -0.14 0.13 25 1 0.03 -0.00 -0.02 -0.06 -0.57 0.34 -0.19 -0.26 0.14 28 29 30 A A A Frequencies -- 819.5571 852.6462 855.3706 Red. masses -- 1.3475 3.9958 3.1158 Frc consts -- 0.5333 1.7115 1.3432 IR Inten -- 2.3297 54.4669 26.3472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.06 0.15 -0.08 2 8 -0.00 0.00 0.00 -0.01 0.01 0.03 -0.09 0.06 0.24 3 6 -0.01 -0.01 -0.00 0.01 -0.00 -0.01 0.04 -0.06 -0.09 4 8 0.00 0.00 -0.00 0.01 -0.01 -0.02 0.06 -0.05 -0.11 5 6 0.01 0.00 0.00 0.01 -0.02 -0.01 0.08 -0.13 0.00 6 1 -0.04 -0.03 0.00 0.07 -0.01 0.09 0.22 -0.22 0.56 7 1 0.05 0.03 0.01 -0.17 -0.04 -0.05 -0.26 0.23 -0.14 8 1 -0.00 0.01 -0.01 -0.01 0.05 -0.05 -0.10 0.35 -0.35 9 1 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.05 -0.07 -0.07 10 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.06 -0.07 -0.06 11 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 8 0.03 -0.02 -0.01 -0.11 -0.00 0.04 0.01 0.00 -0.00 13 6 0.02 0.03 -0.02 -0.01 0.14 -0.06 0.00 -0.01 0.01 14 6 -0.03 -0.08 0.04 0.05 0.03 0.22 -0.01 -0.01 -0.03 15 6 -0.04 -0.06 0.02 0.10 0.02 0.13 -0.01 -0.00 -0.02 16 6 0.01 -0.01 0.00 0.02 0.03 -0.01 -0.00 0.00 -0.00 17 6 -0.02 0.07 -0.02 -0.05 -0.14 -0.17 0.01 0.01 0.03 18 6 -0.02 0.06 -0.01 -0.14 -0.16 -0.14 0.02 0.02 0.02 19 1 -0.09 -0.44 0.27 -0.18 0.31 -0.29 0.03 -0.00 0.01 20 1 -0.11 -0.29 0.17 0.12 0.14 -0.31 -0.01 0.01 0.02 21 6 0.04 0.01 0.01 0.17 0.02 0.05 -0.02 -0.00 -0.01 22 8 -0.01 -0.00 -0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 23 1 0.06 -0.01 0.00 0.25 -0.14 0.03 -0.04 0.01 0.00 24 1 0.01 0.39 -0.22 0.24 0.21 -0.11 -0.03 -0.02 0.01 25 1 0.04 0.51 -0.30 0.05 0.37 0.02 -0.01 -0.04 -0.01 31 32 33 A A A Frequencies -- 858.8576 961.7690 967.3588 Red. masses -- 2.3075 1.3398 1.3264 Frc consts -- 1.0028 0.7302 0.7313 IR Inten -- 84.1724 0.1262 0.1182 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 2 8 0.00 -0.00 -0.01 -0.02 0.01 0.03 0.00 -0.00 -0.01 3 6 -0.00 0.00 0.00 0.00 0.01 -0.05 -0.00 -0.00 0.01 4 8 -0.00 0.00 0.00 0.03 -0.00 -0.08 -0.00 0.00 0.02 5 6 -0.00 0.01 0.00 -0.02 -0.01 0.11 0.00 0.00 -0.02 6 1 0.03 0.03 0.00 -0.50 -0.24 -0.29 0.07 0.03 0.05 7 1 0.03 0.04 0.01 0.65 0.00 0.30 -0.11 0.00 -0.05 8 1 0.00 -0.01 0.01 -0.02 0.08 -0.09 0.00 -0.01 0.02 9 1 -0.00 0.00 0.00 0.03 -0.06 0.00 -0.00 0.01 -0.00 10 1 -0.00 0.00 0.00 0.04 -0.06 0.01 -0.01 0.01 -0.00 11 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 8 0.03 -0.06 0.01 -0.01 0.01 0.01 0.00 0.00 -0.00 13 6 0.03 0.17 -0.11 -0.01 0.00 0.01 0.00 -0.01 0.01 14 6 -0.03 -0.12 -0.02 0.00 0.01 -0.01 0.01 0.08 -0.04 15 6 -0.05 -0.06 -0.03 0.01 -0.01 0.01 -0.01 -0.10 0.06 16 6 0.00 0.04 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.02 -0.02 0.11 0.00 -0.03 -0.00 -0.01 -0.03 0.02 18 6 0.04 -0.07 0.14 0.00 0.01 -0.01 0.00 0.02 -0.01 19 1 0.16 0.53 -0.23 -0.01 -0.05 0.03 -0.01 -0.15 0.07 20 1 0.03 0.45 -0.16 0.04 0.12 -0.09 0.02 0.19 -0.11 21 6 -0.07 0.01 -0.03 -0.00 0.01 -0.01 0.01 0.05 -0.03 22 8 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 23 1 -0.13 -0.11 0.09 -0.01 -0.05 0.03 -0.03 -0.23 0.13 24 1 -0.05 0.28 -0.17 0.02 0.08 -0.04 0.08 0.62 -0.36 25 1 0.04 0.28 -0.25 -0.00 -0.06 0.03 -0.06 -0.45 0.26 34 35 36 A A A Frequencies -- 988.1125 1002.0069 1005.2207 Red. masses -- 1.3584 2.5563 1.5926 Frc consts -- 0.7814 1.5122 0.9481 IR Inten -- 0.4969 55.2945 11.5756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.06 -0.07 2 8 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.03 -0.07 0.02 3 6 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.02 -0.05 0.06 4 8 -0.01 0.00 0.03 0.01 -0.00 -0.02 -0.03 0.01 0.08 5 6 0.01 0.01 -0.04 -0.00 -0.01 0.03 0.02 0.03 -0.12 6 1 -0.04 -0.06 0.05 0.20 0.16 -0.00 -0.40 -0.35 0.08 7 1 -0.06 0.09 -0.07 0.12 -0.05 0.08 0.28 0.69 -0.16 8 1 0.00 -0.02 0.02 -0.00 0.01 -0.02 0.01 -0.05 0.07 9 1 -0.01 0.02 -0.00 0.01 -0.03 0.01 -0.03 0.11 -0.03 10 1 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.06 0.10 -0.05 11 35 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 0.02 -0.01 -0.01 -0.01 0.01 0.01 13 6 -0.00 -0.00 0.00 -0.03 0.01 0.01 -0.02 0.00 0.01 14 6 -0.00 -0.03 0.03 0.05 0.08 0.14 0.01 0.01 0.01 15 6 0.00 0.04 -0.03 -0.10 -0.07 -0.15 -0.01 -0.02 -0.01 16 6 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.00 0.01 -0.00 17 6 -0.02 -0.10 0.06 0.04 0.09 0.17 0.02 0.02 0.00 18 6 0.01 0.08 -0.05 -0.07 -0.07 -0.14 -0.01 -0.03 -0.02 19 1 -0.04 -0.49 0.23 0.16 -0.23 -0.37 0.02 0.09 -0.10 20 1 0.06 0.62 -0.35 0.32 0.08 0.24 0.07 -0.10 0.08 21 6 0.01 0.03 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 0.00 22 8 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 23 1 -0.01 -0.13 0.07 -0.04 0.00 0.02 -0.01 0.05 -0.03 24 1 -0.03 -0.24 0.13 0.06 -0.19 -0.31 0.02 0.01 -0.05 25 1 0.03 0.18 -0.09 0.44 0.07 0.24 0.07 -0.02 0.05 37 38 39 A A A Frequencies -- 1027.8555 1049.7261 1055.9095 Red. masses -- 1.7360 1.4134 2.0656 Frc consts -- 1.0806 0.9176 1.3569 IR Inten -- 1.1509 252.6418 313.4596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.02 -0.07 0.07 0.03 -0.12 0.11 2 8 -0.00 0.01 -0.00 -0.04 0.09 -0.05 -0.06 0.16 -0.09 3 6 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.01 -0.01 4 8 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 5 6 0.00 -0.00 0.00 0.02 -0.06 -0.02 0.07 -0.08 -0.03 6 1 0.00 -0.00 0.01 0.50 0.20 0.28 -0.52 -0.61 0.20 7 1 -0.03 -0.03 -0.00 0.56 0.51 0.04 -0.39 0.01 -0.17 8 1 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.03 9 1 0.00 -0.00 0.00 0.00 -0.05 0.03 0.00 -0.09 0.05 10 1 0.00 -0.00 0.00 0.03 -0.04 0.04 0.05 -0.06 0.06 11 35 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 12 8 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.01 0.03 0.01 13 6 0.00 0.00 -0.00 -0.04 0.01 0.02 0.03 -0.01 -0.01 14 6 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 15 6 -0.01 -0.04 0.02 0.02 0.01 0.02 -0.02 -0.01 -0.02 16 6 0.01 0.09 -0.05 0.01 -0.00 -0.00 -0.01 0.00 0.01 17 6 -0.01 -0.03 0.02 -0.00 -0.02 -0.03 0.01 0.01 0.02 18 6 0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 19 1 -0.01 -0.12 0.05 0.02 -0.04 -0.00 -0.04 0.08 -0.01 20 1 0.02 0.22 -0.13 -0.06 -0.01 -0.05 0.09 -0.02 0.06 21 6 -0.02 -0.19 0.11 -0.01 0.00 0.00 0.00 0.00 -0.01 22 8 0.01 0.04 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 0.10 0.76 -0.44 -0.01 0.01 0.00 0.00 -0.02 0.00 24 1 0.03 0.21 -0.13 -0.01 0.03 0.06 0.00 -0.02 -0.04 25 1 -0.01 -0.06 0.04 -0.00 -0.01 -0.01 0.02 0.01 0.01 40 41 42 A A A Frequencies -- 1126.6670 1163.3401 1168.3246 Red. masses -- 1.3304 1.2399 1.2775 Frc consts -- 0.9950 0.9886 1.0274 IR Inten -- 14.4411 694.5870 1.8951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.12 -0.06 -0.03 2 8 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.06 0.03 0.01 3 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 4 8 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 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 6 1 0.05 0.04 0.01 0.09 0.07 0.01 0.01 0.01 -0.00 7 1 0.01 -0.02 0.01 0.09 0.04 0.01 0.01 0.00 0.00 8 1 0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.25 0.15 0.06 9 1 0.00 -0.00 0.00 -0.02 0.03 -0.03 0.27 -0.37 0.48 10 1 -0.00 -0.00 -0.00 -0.00 -0.03 0.02 0.01 0.52 -0.41 11 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 8 -0.01 -0.01 -0.01 -0.03 0.01 0.01 -0.00 0.00 0.00 13 6 0.03 0.03 0.06 0.04 -0.01 -0.01 0.00 -0.00 -0.00 14 6 0.04 -0.04 -0.07 -0.04 -0.00 -0.01 -0.00 -0.00 -0.00 15 6 -0.06 0.00 -0.01 0.02 -0.03 -0.04 0.00 -0.00 -0.00 16 6 -0.01 0.04 0.06 -0.09 0.02 0.02 -0.01 0.00 0.00 17 6 0.03 -0.03 -0.04 0.03 0.01 0.02 0.00 0.00 0.00 18 6 -0.06 0.00 -0.01 -0.02 0.02 0.03 -0.00 0.00 0.00 19 1 -0.35 0.16 0.29 -0.21 0.13 0.24 -0.01 0.01 0.02 20 1 0.53 -0.02 0.05 0.50 0.01 0.11 0.03 0.00 0.01 21 6 -0.00 -0.00 -0.00 0.05 -0.01 -0.00 0.00 -0.00 0.00 22 8 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 0.03 -0.02 -0.03 0.10 -0.03 -0.04 0.01 -0.00 -0.00 24 1 -0.32 0.18 0.24 0.36 -0.26 -0.37 0.02 -0.02 -0.02 25 1 0.50 -0.05 0.03 -0.46 0.00 -0.10 -0.03 0.00 -0.01 43 44 45 A A A Frequencies -- 1208.4843 1249.8399 1268.1395 Red. masses -- 1.4993 2.4788 3.6521 Frc consts -- 1.2901 2.2814 3.4604 IR Inten -- 2.5079 555.5044 582.8206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.11 -0.00 0.01 -0.01 -0.02 0.05 -0.03 2 8 0.05 -0.05 -0.08 0.02 -0.03 -0.01 0.08 -0.14 -0.02 3 6 0.02 -0.04 0.02 -0.04 0.08 -0.01 -0.20 0.36 -0.04 4 8 -0.02 0.02 0.04 0.00 -0.01 0.00 0.02 -0.04 0.02 5 6 -0.01 0.02 -0.01 0.02 -0.02 0.00 0.05 -0.09 0.01 6 1 -0.01 0.04 -0.07 0.00 -0.08 0.13 0.00 -0.34 0.57 7 1 -0.03 0.05 -0.03 0.00 -0.05 0.01 0.09 -0.09 0.04 8 1 -0.16 0.51 -0.48 0.00 -0.02 0.02 0.01 -0.09 0.14 9 1 0.13 -0.45 -0.06 0.03 -0.05 0.01 0.15 -0.22 0.07 10 1 0.33 -0.34 0.00 0.02 -0.06 0.01 0.09 -0.26 0.06 11 35 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 0.02 -0.00 -0.01 0.02 -0.00 -0.00 13 6 0.00 0.00 -0.00 -0.04 0.01 0.01 -0.03 0.02 0.03 14 6 0.00 -0.00 -0.00 -0.03 0.04 0.07 -0.01 -0.02 -0.03 15 6 -0.00 0.00 0.00 0.04 -0.01 -0.01 -0.01 0.00 0.00 16 6 -0.00 0.00 0.00 0.24 -0.11 -0.13 -0.06 0.04 0.06 17 6 -0.00 -0.00 -0.00 0.08 0.00 0.02 -0.03 -0.00 -0.01 18 6 0.00 0.00 0.00 -0.09 0.01 -0.01 0.04 -0.01 -0.01 19 1 0.00 -0.00 0.00 -0.37 0.17 0.26 0.11 -0.04 -0.09 20 1 0.00 0.00 -0.00 0.26 0.00 0.05 -0.11 -0.01 -0.03 21 6 0.00 -0.00 0.00 -0.10 0.00 -0.02 0.02 0.00 0.01 22 8 0.00 -0.00 -0.00 -0.02 0.02 0.02 0.01 -0.01 -0.01 23 1 0.00 -0.00 -0.00 -0.38 0.16 0.20 0.14 -0.06 -0.08 24 1 -0.00 0.00 0.00 -0.14 0.13 0.18 0.14 -0.10 -0.15 25 1 0.00 -0.00 0.00 -0.49 0.05 -0.02 0.12 -0.02 -0.00 46 47 48 A A A Frequencies -- 1296.1142 1331.2963 1342.7297 Red. masses -- 2.9587 1.9842 3.9220 Frc consts -- 2.9285 2.0720 4.1662 IR Inten -- 28.3764 297.9701 1217.4845 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 0.01 -0.00 2 8 -0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 3 6 0.01 -0.01 -0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.01 0.01 0.00 0.01 -0.00 -0.03 -0.02 -0.02 6 1 -0.02 0.01 -0.05 0.00 0.02 -0.03 0.12 0.04 0.13 7 1 -0.05 0.01 -0.01 -0.02 -0.03 -0.00 0.20 0.05 0.03 8 1 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 -0.01 0.02 9 1 -0.01 0.01 -0.00 -0.01 0.02 -0.01 0.02 -0.02 0.01 10 1 -0.00 0.01 -0.00 -0.01 0.02 -0.00 0.01 -0.02 0.00 11 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 8 -0.01 -0.02 -0.03 0.02 -0.01 -0.00 -0.22 0.07 0.07 13 6 0.12 0.15 0.28 -0.03 0.02 0.03 0.35 -0.10 -0.09 14 6 -0.07 -0.03 -0.07 -0.09 -0.00 -0.02 0.08 0.01 0.03 15 6 0.06 -0.06 -0.08 0.00 -0.02 -0.04 -0.07 -0.03 -0.06 16 6 0.05 0.04 0.07 0.15 0.07 0.16 0.00 0.01 0.03 17 6 -0.11 0.00 -0.03 0.02 -0.02 -0.03 0.00 0.05 0.09 18 6 0.01 -0.06 -0.10 0.01 -0.04 -0.07 0.05 -0.06 -0.10 19 1 0.31 -0.25 -0.41 -0.37 0.19 0.29 -0.28 0.15 0.24 20 1 0.17 -0.01 0.04 -0.49 -0.01 -0.13 -0.57 0.06 -0.03 21 6 -0.03 0.00 -0.00 -0.10 0.00 -0.02 -0.01 -0.02 -0.03 22 8 0.01 -0.00 -0.00 0.02 0.00 0.01 -0.00 0.01 0.01 23 1 -0.01 -0.01 -0.02 0.03 -0.07 -0.12 -0.04 0.00 -0.01 24 1 -0.20 0.12 0.16 0.35 -0.26 -0.37 -0.32 0.14 0.18 25 1 -0.59 -0.03 -0.19 0.21 -0.00 0.04 -0.16 0.01 -0.03 49 50 51 A A A Frequencies -- 1424.3172 1435.4507 1466.8711 Red. masses -- 1.3556 1.2366 3.3788 Frc consts -- 1.6203 1.5013 4.2835 IR Inten -- 15.4899 36.0749 173.9323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 -0.02 0.02 0.01 -0.03 0.02 2 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 3 6 -0.00 0.00 -0.00 0.02 -0.04 -0.01 -0.00 0.01 -0.01 4 8 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.00 -0.00 0.01 5 6 0.00 -0.00 0.00 -0.04 0.09 -0.08 0.01 0.00 0.00 6 1 -0.00 0.00 -0.03 -0.03 -0.15 0.63 -0.02 -0.02 0.02 7 1 -0.02 0.02 -0.00 0.35 -0.58 0.12 -0.01 -0.02 0.00 8 1 0.00 -0.00 0.01 -0.02 0.11 -0.16 -0.03 0.12 -0.19 9 1 0.00 -0.00 0.00 -0.10 0.11 -0.07 -0.10 0.13 -0.05 10 1 0.00 -0.01 0.00 -0.02 0.15 -0.05 -0.05 0.17 -0.04 11 35 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 8 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 13 6 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.03 0.05 14 6 0.05 0.01 0.02 -0.01 0.00 0.00 0.27 -0.05 -0.03 15 6 -0.01 -0.01 -0.02 0.01 -0.00 -0.00 -0.20 0.04 0.02 16 6 0.02 -0.01 -0.02 -0.00 -0.00 -0.00 0.02 0.05 0.08 17 6 0.04 -0.01 -0.01 -0.01 0.00 0.00 0.18 -0.05 -0.05 18 6 -0.04 0.02 0.02 0.01 -0.00 0.00 -0.17 0.05 0.05 19 1 0.03 -0.03 -0.05 0.02 0.01 -0.02 0.09 -0.14 -0.23 20 1 -0.00 -0.01 -0.02 0.03 -0.00 0.01 -0.32 -0.05 -0.17 21 6 -0.08 -0.02 -0.05 -0.00 -0.00 -0.00 -0.01 0.03 0.04 22 8 0.01 0.05 0.09 -0.00 0.00 0.00 0.02 -0.04 -0.06 23 1 0.61 -0.43 -0.60 0.03 -0.02 -0.03 -0.18 0.12 0.17 24 1 -0.12 0.06 0.08 -0.01 0.01 0.02 0.04 -0.15 -0.25 25 1 -0.16 0.01 -0.02 0.01 0.00 0.01 -0.49 -0.06 -0.21 52 53 54 A A A Frequencies -- 1472.1342 1475.7797 1485.0867 Red. masses -- 1.2790 1.0462 1.0476 Frc consts -- 1.6331 1.3425 1.3613 IR Inten -- 28.6274 16.4368 13.8548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.04 -0.05 -0.03 -0.01 0.01 -0.00 -0.05 2 8 -0.03 0.05 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 3 6 0.03 -0.07 0.03 -0.00 0.00 -0.00 0.01 -0.01 0.00 4 8 0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 -0.01 0.04 -0.03 0.00 -0.00 0.00 -0.00 0.01 -0.01 6 1 -0.02 -0.02 0.14 0.00 0.00 -0.01 -0.00 -0.00 0.02 7 1 0.09 -0.16 0.02 -0.01 0.01 -0.00 0.01 -0.02 0.00 8 1 0.10 -0.34 0.55 0.61 0.36 0.15 0.01 0.17 -0.23 9 1 0.26 -0.36 0.12 -0.22 0.44 0.09 0.21 0.18 0.63 10 1 0.18 -0.48 0.07 0.32 -0.32 -0.12 -0.45 -0.25 0.43 11 35 -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 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 6 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 6 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 18 6 -0.02 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.02 -0.02 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 -0.03 -0.01 -0.02 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 8 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 -0.02 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 0.01 -0.02 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 25 1 -0.06 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 55 56 57 A A A Frequencies -- 1520.3195 1548.3138 1600.4101 Red. masses -- 2.7156 5.5256 4.7044 Frc consts -- 3.6982 7.8046 7.0993 IR Inten -- 635.5897 54.1895 1475.7332 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 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.01 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 5 6 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 6 1 0.02 0.01 0.03 -0.01 -0.00 -0.00 0.01 0.00 0.02 7 1 0.04 0.01 0.01 -0.01 -0.02 0.00 0.02 0.01 0.00 8 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 9 1 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 8 -0.05 0.01 0.01 0.03 -0.02 -0.03 0.04 -0.01 -0.01 13 6 0.21 -0.03 -0.01 0.03 0.13 0.23 0.02 -0.02 -0.04 14 6 -0.14 -0.02 -0.06 -0.09 -0.06 -0.12 -0.15 0.06 0.06 15 6 -0.05 0.07 0.11 -0.02 0.10 0.17 0.20 -0.12 -0.17 16 6 0.13 -0.04 -0.04 -0.20 -0.12 -0.25 -0.14 0.10 0.14 17 6 -0.00 -0.03 -0.05 0.26 0.05 0.15 0.24 -0.05 -0.04 18 6 -0.14 0.07 0.10 -0.03 -0.09 -0.17 -0.19 0.07 0.09 19 1 0.35 -0.25 -0.38 -0.36 0.11 0.14 0.09 -0.13 -0.22 20 1 0.25 -0.04 -0.01 -0.54 0.07 -0.02 -0.38 -0.05 -0.18 21 6 -0.03 -0.02 -0.05 0.08 -0.05 -0.06 0.10 -0.10 -0.15 22 8 -0.01 0.02 0.04 -0.03 0.04 0.06 -0.03 0.05 0.07 23 1 -0.06 -0.00 -0.02 0.10 -0.05 -0.07 -0.31 0.16 0.20 24 1 0.34 -0.20 -0.27 0.23 -0.07 -0.07 -0.29 0.22 0.32 25 1 0.46 -0.02 0.05 0.21 -0.06 -0.06 0.06 0.06 0.12 58 59 60 A A A Frequencies -- 1673.5889 1731.9808 2897.5035 Red. masses -- 7.4511 10.9698 1.0815 Frc consts -- 12.2961 19.3881 5.3494 IR Inten -- 411.8306 478.7035 227.9004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.02 0.03 0.00 -0.00 0.00 2 8 0.00 -0.00 -0.00 0.02 -0.01 -0.05 -0.00 0.00 -0.00 3 6 -0.00 0.00 0.01 -0.19 -0.01 0.74 0.00 -0.00 0.00 4 8 0.00 -0.00 -0.01 0.13 -0.01 -0.46 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 0.04 -0.09 0.00 0.00 0.00 6 1 0.01 0.01 0.00 -0.03 -0.06 0.23 0.00 -0.00 -0.00 7 1 0.01 0.01 -0.00 -0.00 0.05 -0.10 -0.00 -0.00 0.00 8 1 -0.00 0.00 -0.00 -0.03 0.15 -0.20 0.00 -0.00 -0.00 9 1 -0.00 0.00 -0.00 -0.10 0.11 -0.02 -0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 -0.04 0.14 0.00 0.00 0.00 0.00 11 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 8 -0.02 0.01 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 13 6 0.10 -0.02 -0.01 -0.02 0.01 0.01 0.00 -0.00 -0.00 14 6 -0.18 0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.16 -0.06 -0.06 -0.01 0.01 0.01 0.00 0.00 0.00 16 6 -0.08 -0.04 -0.08 0.01 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.18 -0.00 0.04 -0.01 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.13 0.04 0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.01 -0.06 -0.09 0.02 -0.02 -0.02 0.00 0.00 0.00 20 1 -0.19 0.01 -0.03 0.01 0.00 0.00 -0.00 0.00 0.00 21 6 -0.20 0.27 0.42 -0.00 -0.00 -0.00 -0.06 -0.02 -0.05 22 8 0.11 -0.17 -0.26 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 0.49 -0.19 -0.22 -0.00 0.00 0.00 0.70 0.29 0.65 24 1 -0.08 0.11 0.17 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 25 1 0.16 0.03 0.09 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 61 62 63 A A A Frequencies -- 3055.0213 3129.2560 3146.0885 Red. masses -- 1.0295 1.1078 1.0878 Frc consts -- 5.6609 6.3914 6.3436 IR Inten -- 36.2676 24.5797 22.0683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 -0.08 -0.05 -0.02 -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 8 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 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 1 -0.23 0.28 0.24 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 9 1 0.53 0.27 -0.22 0.59 0.29 -0.26 0.00 0.00 -0.00 10 1 -0.36 -0.24 -0.47 0.38 0.26 0.53 -0.00 -0.00 -0.00 11 35 -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 0.00 -0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.02 -0.05 16 6 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 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 20 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 8 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 0.01 0.00 0.00 24 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.72 0.24 0.57 25 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.15 -0.25 64 65 66 A A A Frequencies -- 3162.2655 3168.0603 3174.6934 Red. masses -- 1.1063 1.0880 1.0926 Frc consts -- 6.5181 6.4336 6.4881 IR Inten -- 16.7225 9.5790 28.2302 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.07 -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 8 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 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 7 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 -0.47 0.58 0.51 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.25 -0.14 0.10 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.18 0.11 0.21 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 35 -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 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 -0.04 -0.07 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 16 6 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 0.01 -0.04 -0.07 -0.00 0.00 0.01 18 6 0.00 -0.00 0.00 0.02 0.01 0.02 -0.00 -0.00 -0.00 19 1 -0.00 -0.00 -0.00 -0.25 -0.08 -0.20 0.05 0.01 0.04 20 1 -0.00 0.00 0.00 -0.16 0.47 0.79 0.01 -0.03 -0.06 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 8 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 0.04 0.01 0.03 0.22 0.07 0.17 25 1 0.00 -0.00 -0.00 -0.01 0.04 0.06 -0.17 0.48 0.80 67 68 69 A A A Frequencies -- 3191.0280 3242.4097 3373.4635 Red. masses -- 1.0927 1.0522 1.1281 Frc consts -- 6.5553 6.5174 7.5642 IR Inten -- 6.2567 1.9072 12.3878 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 8 -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 -0.02 0.04 -0.04 0.05 -0.05 -0.07 6 1 0.02 -0.02 -0.01 0.41 -0.54 -0.19 -0.41 0.54 0.18 7 1 -0.00 0.00 0.02 -0.18 0.10 0.67 -0.18 0.10 0.68 8 1 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 -0.00 -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 35 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 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 0.01 -0.02 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 18 6 -0.06 -0.02 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.71 0.21 0.58 -0.02 -0.01 -0.02 0.01 0.00 0.00 20 1 -0.06 0.17 0.28 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 8 -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 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 1 0.00 -0.02 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 35 and mass 78.91834 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 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 8 and mass 15.99491 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 Molecular mass: 272.97625 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2289.557523 10781.136068 11710.837350 X 0.999561 -0.028423 0.008353 Y 0.028442 0.999593 -0.002170 Z -0.008287 0.002407 0.999963 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03783 0.00803 0.00740 Rotational constants (GHZ): 0.78825 0.16740 0.15411 1 imaginary frequencies ignored. Zero-point vibrational energy 476708.5 (Joules/Mol) 113.93607 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.73 50.42 66.91 94.41 129.84 (Kelvin) 165.25 187.20 209.22 225.10 237.87 278.95 298.38 334.06 423.91 462.56 595.68 621.68 625.61 713.07 753.90 880.07 936.08 952.38 1052.19 1071.74 1161.65 1179.16 1226.77 1230.69 1235.70 1383.77 1391.81 1421.67 1441.66 1446.29 1478.85 1510.32 1519.22 1621.02 1673.79 1680.96 1738.74 1798.24 1824.57 1864.82 1915.44 1931.89 2049.27 2065.29 2110.50 2118.07 2123.32 2136.71 2187.40 2227.68 2302.63 2407.92 2491.93 4168.86 4395.49 4502.30 4526.52 4549.79 4558.13 4567.68 4591.18 4665.10 4853.66 Zero-point correction= 0.181569 (Hartree/Particle) Thermal correction to Energy= 0.197021 Thermal correction to Enthalpy= 0.197966 Thermal correction to Gibbs Free Energy= 0.135066 Sum of electronic and zero-point Energies= -3262.300202 Sum of electronic and thermal Energies= -3262.284750 Sum of electronic and thermal Enthalpies= -3262.283805 Sum of electronic and thermal Free Energies= -3262.346705 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 123.633 53.571 132.382 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.711 Rotational 0.889 2.981 34.024 Vibrational 121.855 47.609 55.647 Vibration 1 0.593 1.986 6.781 Vibration 2 0.594 1.982 5.521 Vibration 3 0.595 1.979 4.961 Vibration 4 0.597 1.971 4.281 Vibration 5 0.602 1.956 3.655 Vibration 6 0.608 1.937 3.185 Vibration 7 0.612 1.923 2.944 Vibration 8 0.617 1.908 2.731 Vibration 9 0.620 1.895 2.592 Vibration 10 0.624 1.885 2.488 Vibration 11 0.635 1.848 2.190 Vibration 12 0.641 1.829 2.067 Vibration 13 0.653 1.792 1.862 Vibration 14 0.689 1.684 1.447 Vibration 15 0.707 1.632 1.302 Vibration 16 0.778 1.440 0.913 Vibration 17 0.793 1.400 0.852 Vibration 18 0.795 1.394 0.843 Vibration 19 0.851 1.260 0.669 Vibration 20 0.879 1.197 0.601 Vibration 21 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.747842D-62 -62.126190 -143.050840 Total V=0 0.245206D+22 21.389531 49.251215 Vib (Bot) 0.693140D-77 -77.159179 -177.665576 Vib (Bot) 1 0.111517D+02 1.047340 2.411590 Vib (Bot) 2 0.590664D+01 0.771340 1.776076 Vib (Bot) 3 0.444654D+01 0.648022 1.492126 Vib (Bot) 4 0.314475D+01 0.497587 1.145736 Vib (Bot) 5 0.227832D+01 0.357615 0.823438 Vib (Bot) 6 0.178134D+01 0.250747 0.577367 Vib (Bot) 7 0.156681D+01 0.195017 0.449042 Vib (Bot) 8 0.139620D+01 0.144948 0.333755 Vib (Bot) 9 0.129358D+01 0.111793 0.257412 Vib (Bot) 10 0.122077D+01 0.086635 0.199484 Vib (Bot) 11 0.103081D+01 0.013178 0.030343 Vib (Bot) 12 0.958716D+00 -0.018310 -0.042160 Vib (Bot) 13 0.847463D+00 -0.071879 -0.165509 Vib (Bot) 14 0.647410D+00 -0.188820 -0.434775 Vib (Bot) 15 0.584193D+00 -0.233444 -0.537524 Vib (Bot) 16 0.426036D+00 -0.370554 -0.853231 Vib (Bot) 17 0.402589D+00 -0.395139 -0.909840 Vib (Bot) 18 0.399204D+00 -0.398805 -0.918283 Vib (Bot) 19 0.332911D+00 -0.477672 -1.099880 Vib (Bot) 20 0.306921D+00 -0.512974 -1.181165 Vib (Bot) 21 0.241175D+00 -0.617667 -1.422231 Vib (V=0) 0.227270D+07 6.356542 14.636479 Vib (V=0) 1 0.116629D+02 1.066806 2.456412 Vib (V=0) 2 0.642776D+01 0.808060 1.860626 Vib (V=0) 3 0.497456D+01 0.696755 1.604337 Vib (V=0) 4 0.368425D+01 0.566350 1.304068 Vib (V=0) 5 0.283254D+01 0.452176 1.041173 Vib (V=0) 6 0.235018D+01 0.371102 0.854493 Vib (V=0) 7 0.214466D+01 0.331358 0.762980 Vib (V=0) 8 0.198303D+01 0.297329 0.684626 Vib (V=0) 9 0.188685D+01 0.275737 0.634907 Vib (V=0) 10 0.181920D+01 0.259880 0.598396 Vib (V=0) 11 0.164567D+01 0.216343 0.498149 Vib (V=0) 12 0.158127D+01 0.199005 0.458226 Vib (V=0) 13 0.148397D+01 0.171425 0.394720 Vib (V=0) 14 0.131801D+01 0.119919 0.276123 Vib (V=0) 15 0.126895D+01 0.103444 0.238189 Vib (V=0) 16 0.115689D+01 0.063293 0.145737 Vib (V=0) 17 0.114193D+01 0.057640 0.132722 Vib (V=0) 18 0.113982D+01 0.056835 0.130866 Vib (V=0) 19 0.110069D+01 0.041665 0.095938 Vib (V=0) 20 0.108669D+01 0.036104 0.083133 Vib (V=0) 21 0.105513D+01 0.023305 0.053661 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.177272D+09 8.248641 18.993198 Rotational 0.608622D+07 6.784348 15.621538 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002861 -0.000000269 -0.000003866 2 8 0.000002509 0.000000985 -0.000001992 3 6 0.000000347 -0.000000283 -0.000002402 4 8 0.000001961 -0.000000991 0.000000136 5 6 -0.000001335 0.000006168 0.000002571 6 1 0.000001045 0.000003572 0.000000021 7 1 -0.000002350 -0.000001587 -0.000002621 8 1 0.000003865 -0.000000471 -0.000003629 9 1 0.000003842 -0.000000166 -0.000001927 10 1 0.000004291 -0.000000313 -0.000001739 11 35 -0.000001147 -0.000001754 -0.000000883 12 8 0.000001803 -0.000005172 -0.000003795 13 6 0.000000291 0.000002456 0.000000643 14 6 -0.000001673 -0.000000708 -0.000000416 15 6 -0.000002125 0.000000818 -0.000000354 16 6 -0.000001330 -0.000000114 0.000002300 17 6 -0.000001247 0.000000529 0.000002626 18 6 -0.000000871 -0.000001430 0.000000831 19 1 -0.000000366 -0.000001683 0.000002873 20 1 -0.000000810 0.000000085 0.000003834 21 6 -0.000002120 0.000000211 0.000002507 22 8 -0.000001319 -0.000000401 0.000004852 23 1 -0.000002354 0.000000334 0.000002519 24 1 -0.000002370 -0.000000061 0.000000128 25 1 -0.000001396 0.000000245 -0.000002216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006168 RMS 0.000002192 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006138 RMS 0.000001177 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02429 0.00187 0.00255 0.00800 0.00915 Eigenvalues --- 0.01128 0.01327 0.01423 0.01804 0.01895 Eigenvalues --- 0.01946 0.02084 0.02142 0.02740 0.02892 Eigenvalues --- 0.03535 0.03624 0.04238 0.04628 0.05257 Eigenvalues --- 0.05904 0.06297 0.07040 0.07632 0.07869 Eigenvalues --- 0.08155 0.08348 0.10216 0.10811 0.11210 Eigenvalues --- 0.11453 0.12266 0.12506 0.12994 0.14241 Eigenvalues --- 0.17299 0.18231 0.18254 0.18572 0.19339 Eigenvalues --- 0.19683 0.20242 0.21961 0.23271 0.24076 Eigenvalues --- 0.24741 0.30007 0.31352 0.31760 0.32994 Eigenvalues --- 0.33480 0.33857 0.34445 0.35066 0.35372 Eigenvalues --- 0.35664 0.35793 0.36186 0.36424 0.38442 Eigenvalues --- 0.38628 0.40302 0.42226 0.42715 0.44791 Eigenvalues --- 0.50372 0.54423 0.73150 0.81579 Eigenvectors required to have negative eigenvalues: R11 R10 D7 D10 D11 1 0.62338 -0.55410 -0.23829 0.23738 -0.19566 D6 A19 A16 A18 A17 1 0.19475 -0.13600 0.13175 0.13131 -0.12239 Angle between quadratic step and forces= 66.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027710 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72549 0.00000 0.00000 0.00000 0.00000 2.72549 R2 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R3 2.05819 0.00000 0.00000 0.00000 0.00000 2.05819 R4 2.05827 -0.00000 0.00000 -0.00000 -0.00000 2.05827 R5 2.52875 0.00000 0.00000 0.00000 0.00000 2.52875 R6 2.29022 0.00000 0.00000 -0.00000 -0.00000 2.29021 R7 2.80919 0.00000 0.00000 0.00001 0.00001 2.80920 R8 2.02581 0.00000 0.00000 0.00000 0.00000 2.02581 R9 2.02515 0.00000 0.00000 0.00000 0.00000 2.02515 R10 4.56384 0.00000 0.00000 -0.00011 -0.00011 4.56373 R11 3.92710 -0.00001 0.00000 0.00005 0.00005 3.92715 R12 2.45572 -0.00000 0.00000 -0.00001 -0.00001 2.45571 R13 2.69357 -0.00000 0.00000 0.00000 0.00000 2.69358 R14 2.69903 -0.00000 0.00000 0.00000 0.00000 2.69904 R15 2.60095 -0.00000 0.00000 -0.00000 -0.00000 2.60095 R16 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R17 2.66142 0.00000 0.00000 0.00000 0.00000 2.66142 R18 2.05223 -0.00000 0.00000 -0.00000 -0.00000 2.05223 R19 2.66218 0.00000 0.00000 0.00000 0.00000 2.66218 R20 2.73326 -0.00000 0.00000 -0.00000 -0.00000 2.73326 R21 2.59945 0.00000 0.00000 -0.00000 -0.00000 2.59945 R22 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R23 2.04528 0.00000 0.00000 0.00000 0.00000 2.04528 R24 2.32362 0.00000 0.00000 0.00000 0.00000 2.32362 R25 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A1 1.83982 -0.00000 0.00000 -0.00000 -0.00000 1.83982 A2 1.92397 -0.00000 0.00000 -0.00001 -0.00001 1.92396 A3 1.92383 0.00000 0.00000 0.00001 0.00001 1.92384 A4 1.92936 0.00000 0.00000 -0.00000 -0.00000 1.92936 A5 1.92976 0.00000 0.00000 0.00000 0.00000 1.92977 A6 1.91605 0.00000 0.00000 0.00000 0.00000 1.91605 A7 2.02706 0.00000 0.00000 0.00001 0.00001 2.02707 A8 2.16915 0.00000 0.00000 0.00000 0.00000 2.16916 A9 1.94315 -0.00000 0.00000 -0.00001 -0.00001 1.94314 A10 2.17084 0.00000 0.00000 0.00000 0.00000 2.17084 A11 2.06903 0.00000 0.00000 -0.00001 -0.00001 2.06902 A12 2.10023 -0.00000 0.00000 -0.00002 -0.00002 2.10021 A13 1.66691 -0.00000 0.00000 0.00003 0.00003 1.66694 A14 1.54588 -0.00000 0.00000 -0.00010 -0.00010 1.54578 A15 2.10479 0.00000 0.00000 0.00001 0.00001 2.10480 A16 1.58492 0.00000 0.00000 0.00006 0.00006 1.58498 A17 1.58439 -0.00000 0.00000 -0.00005 -0.00005 1.58434 A18 1.58693 -0.00000 0.00000 0.00003 0.00003 1.58696 A19 1.45774 0.00000 0.00000 0.00003 0.00003 1.45777 A20 2.11339 -0.00000 0.00000 -0.00001 -0.00001 2.11338 A21 2.08654 -0.00000 0.00000 0.00000 0.00000 2.08654 A22 2.15323 -0.00000 0.00000 -0.00000 -0.00000 2.15323 A23 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 A24 2.11300 -0.00000 0.00000 0.00000 0.00000 2.11300 A25 2.06016 0.00000 0.00000 -0.00000 -0.00000 2.06016 A26 2.11002 0.00000 0.00000 0.00000 0.00000 2.11003 A27 2.11861 -0.00000 0.00000 -0.00000 -0.00000 2.11860 A28 2.08766 -0.00000 0.00000 -0.00000 -0.00000 2.08766 A29 2.07691 0.00000 0.00000 0.00000 0.00000 2.07691 A30 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 A31 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A32 2.13536 -0.00000 0.00000 -0.00000 -0.00000 2.13536 A33 2.11749 0.00000 0.00000 0.00000 0.00000 2.11749 A34 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A35 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A36 2.11336 -0.00000 0.00000 -0.00000 -0.00000 2.11335 A37 2.07291 0.00000 0.00000 0.00001 0.00001 2.07292 A38 2.09662 0.00000 0.00000 -0.00000 -0.00000 2.09662 A39 2.20635 -0.00000 0.00000 -0.00000 -0.00000 2.20635 A40 1.99637 0.00000 0.00000 0.00000 0.00000 1.99637 A41 2.08047 0.00000 0.00000 -0.00000 -0.00000 2.08047 A42 3.21279 -0.00000 0.00000 -0.00007 -0.00007 3.21272 A43 3.07101 0.00000 0.00000 0.00002 0.00002 3.07104 D1 3.13475 -0.00000 0.00000 -0.00018 -0.00018 3.13458 D2 -1.06600 -0.00000 0.00000 -0.00018 -0.00018 -1.06619 D3 1.05192 -0.00000 0.00000 -0.00018 -0.00018 1.05173 D4 -0.00213 -0.00000 0.00000 -0.00003 -0.00003 -0.00217 D5 3.12985 -0.00000 0.00000 -0.00002 -0.00002 3.12982 D6 -3.06239 0.00000 0.00000 0.00012 0.00012 -3.06226 D7 -0.06472 0.00000 0.00000 -0.00001 -0.00001 -0.06472 D8 1.58135 0.00000 0.00000 0.00004 0.00004 1.58138 D9 -1.48967 -0.00000 0.00000 0.00001 0.00001 -1.48965 D10 0.06958 0.00000 0.00000 0.00013 0.00013 0.06971 D11 3.06725 0.00000 0.00000 0.00000 0.00000 3.06725 D12 -1.56987 -0.00000 0.00000 0.00005 0.00005 -1.56982 D13 1.64230 -0.00000 0.00000 0.00002 0.00002 1.64232 D14 -1.83716 -0.00000 0.00000 -0.00028 -0.00028 -1.83744 D15 0.23171 -0.00000 0.00000 -0.00028 -0.00028 0.23142 D16 2.33856 -0.00000 0.00000 -0.00027 -0.00027 2.33829 D17 -2.61727 -0.00000 0.00000 -0.00005 -0.00005 -2.61732 D18 0.53874 -0.00000 0.00000 -0.00006 -0.00006 0.53868 D19 -3.12976 0.00000 0.00000 0.00002 0.00002 -3.12974 D20 0.01130 -0.00000 0.00000 0.00001 0.00001 0.01130 D21 -0.00168 0.00000 0.00000 0.00002 0.00002 -0.00166 D22 3.13937 0.00000 0.00000 0.00001 0.00001 3.13938 D23 3.13374 0.00000 0.00000 -0.00002 -0.00002 3.13372 D24 0.01826 -0.00000 0.00000 -0.00003 -0.00003 0.01823 D25 0.00622 -0.00000 0.00000 -0.00002 -0.00002 0.00620 D26 -3.10925 -0.00000 0.00000 -0.00003 -0.00003 -3.10928 D27 -0.00479 -0.00000 0.00000 -0.00001 -0.00001 -0.00480 D28 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D29 3.13736 -0.00000 0.00000 0.00000 0.00000 3.13736 D30 0.00119 0.00000 0.00000 0.00001 0.00001 0.00120 D31 0.00670 -0.00000 0.00000 -0.00000 -0.00000 0.00670 D32 -3.13903 0.00000 0.00000 -0.00000 -0.00000 -3.13903 D33 -3.14028 -0.00000 0.00000 -0.00001 -0.00001 -3.14029 D34 -0.00282 -0.00000 0.00000 -0.00001 -0.00001 -0.00284 D35 -0.00211 0.00000 0.00000 0.00001 0.00001 -0.00210 D36 3.13112 0.00000 0.00000 0.00001 0.00001 3.13113 D37 -3.13945 0.00000 0.00000 0.00001 0.00001 -3.13944 D38 -0.00622 0.00000 0.00000 0.00001 0.00001 -0.00621 D39 3.14062 -0.00000 0.00000 -0.00002 -0.00002 3.14061 D40 -0.00129 -0.00000 0.00000 -0.00001 -0.00001 -0.00130 D41 -0.00529 -0.00000 0.00000 -0.00002 -0.00002 -0.00530 D42 3.13599 -0.00000 0.00000 -0.00001 -0.00001 3.13597 D43 -0.00438 0.00000 0.00000 0.00001 0.00001 -0.00437 D44 3.11075 0.00000 0.00000 0.00002 0.00002 3.11077 D45 -3.13750 0.00000 0.00000 0.00000 0.00000 -3.13750 D46 -0.02238 0.00000 0.00000 0.00002 0.00002 -0.02236 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000983 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-1.664386D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4423 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0861 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0892 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3382 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2119 -DE/DX = 0.0 ! ! R7 R(3,5) 1.4866 -DE/DX = 0.0 ! ! R8 R(5,6) 1.072 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0717 -DE/DX = 0.0 ! ! R10 R(5,11) 2.4151 -DE/DX = 0.0 ! ! R11 R(5,12) 2.0781 -DE/DX = 0.0 ! ! R12 R(12,13) 1.2995 -DE/DX = 0.0 ! ! R13 R(13,14) 1.4254 -DE/DX = 0.0 ! ! R14 R(13,18) 1.4283 -DE/DX = 0.0 ! ! R15 R(14,15) 1.3764 -DE/DX = 0.0 ! ! R16 R(14,25) 1.0837 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4084 -DE/DX = 0.0 ! ! R18 R(15,24) 1.086 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4088 -DE/DX = 0.0 ! ! R20 R(16,21) 1.4464 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3756 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0842 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0823 -DE/DX = 0.0 ! ! R24 R(21,22) 1.2296 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,8) 105.414 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.2352 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.2275 -DE/DX = 0.0 ! ! A4 A(8,1,9) 110.5442 -DE/DX = 0.0 ! ! A5 A(8,1,10) 110.5672 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.7815 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.1421 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.2834 -DE/DX = 0.0 ! ! A9 A(2,3,5) 111.3342 -DE/DX = 0.0 ! ! A10 A(4,3,5) 124.3799 -DE/DX = 0.0 ! ! A11 A(3,5,6) 118.5467 -DE/DX = 0.0 ! ! A12 A(3,5,7) 120.3343 -DE/DX = 0.0 ! ! A13 A(3,5,11) 95.5068 -DE/DX = 0.0 ! ! A14 A(3,5,12) 88.5723 -DE/DX = 0.0 ! ! A15 A(6,5,7) 120.5959 -DE/DX = 0.0 ! ! A16 A(6,5,11) 90.8094 -DE/DX = 0.0 ! ! A17 A(6,5,12) 90.779 -DE/DX = 0.0 ! ! A18 A(7,5,11) 90.9245 -DE/DX = 0.0 ! ! A19 A(7,5,12) 83.5226 -DE/DX = 0.0 ! ! A20 A(5,12,13) 121.0885 -DE/DX = 0.0 ! ! A21 A(12,13,14) 119.5499 -DE/DX = 0.0 ! ! A22 A(12,13,18) 123.3713 -DE/DX = 0.0 ! ! A23 A(14,13,18) 117.074 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.0659 -DE/DX = 0.0 ! ! A25 A(13,14,25) 118.0386 -DE/DX = 0.0 ! ! A26 A(15,14,25) 120.8955 -DE/DX = 0.0 ! ! A27 A(14,15,16) 121.3872 -DE/DX = 0.0 ! ! A28 A(14,15,24) 119.6139 -DE/DX = 0.0 ! ! A29 A(16,15,24) 118.9982 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.0618 -DE/DX = 0.0 ! ! A31 A(15,16,21) 119.5906 -DE/DX = 0.0 ! ! A32 A(17,16,21) 122.3471 -DE/DX = 0.0 ! ! A33 A(16,17,18) 121.3231 -DE/DX = 0.0 ! ! A34 A(16,17,20) 118.7412 -DE/DX = 0.0 ! ! A35 A(18,17,20) 119.9339 -DE/DX = 0.0 ! ! A36 A(13,18,17) 121.0863 -DE/DX = 0.0 ! ! A37 A(13,18,19) 118.7692 -DE/DX = 0.0 ! ! A38 A(17,18,19) 120.1275 -DE/DX = 0.0 ! ! A39 A(16,21,22) 126.4143 -DE/DX = 0.0 ! ! A40 A(16,21,23) 114.3834 -DE/DX = 0.0 ! ! A41 A(22,21,23) 119.2023 -DE/DX = 0.0 ! ! A42 L(11,5,12,3,-1) 184.0791 -DE/DX = 0.0 ! ! A43 L(11,5,12,3,-2) 175.956 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.6082 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -61.0774 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 60.2704 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -0.1221 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) 179.327 -DE/DX = 0.0 ! ! D6 D(2,3,5,6) -175.4618 -DE/DX = 0.0 ! ! D7 D(2,3,5,7) -3.7079 -DE/DX = 0.0 ! ! D8 D(2,3,5,11) 90.6045 -DE/DX = 0.0 ! ! D9 D(2,3,5,12) -85.3515 -DE/DX = 0.0 ! ! D10 D(4,3,5,6) 3.9867 -DE/DX = 0.0 ! ! D11 D(4,3,5,7) 175.7405 -DE/DX = 0.0 ! ! D12 D(4,3,5,11) -89.9471 -DE/DX = 0.0 ! ! D13 D(4,3,5,12) 94.0969 -DE/DX = 0.0 ! ! D14 D(3,5,12,13) -105.2614 -DE/DX = 0.0 ! ! D15 D(6,5,12,13) 13.2758 -DE/DX = 0.0 ! ! D16 D(7,5,12,13) 133.9898 -DE/DX = 0.0 ! ! D17 D(5,12,13,14) -149.9583 -DE/DX = 0.0 ! ! D18 D(5,12,13,18) 30.8675 -DE/DX = 0.0 ! ! D19 D(12,13,14,15) -179.3219 -DE/DX = 0.0 ! ! D20 D(12,13,14,25) 0.6472 -DE/DX = 0.0 ! ! D21 D(18,13,14,15) -0.0964 -DE/DX = 0.0 ! ! D22 D(18,13,14,25) 179.8727 -DE/DX = 0.0 ! ! D23 D(12,13,18,17) 179.5498 -DE/DX = 0.0 ! ! D24 D(12,13,18,19) 1.0462 -DE/DX = 0.0 ! ! D25 D(14,13,18,17) 0.3566 -DE/DX = 0.0 ! ! D26 D(14,13,18,19) -178.147 -DE/DX = 0.0 ! ! D27 D(13,14,15,16) -0.2742 -DE/DX = 0.0 ! ! D28 D(13,14,15,24) -179.9635 -DE/DX = 0.0 ! ! D29 D(25,14,15,16) 179.7576 -DE/DX = 0.0 ! ! D30 D(25,14,15,24) 0.0683 -DE/DX = 0.0 ! ! D31 D(14,15,16,17) 0.384 -DE/DX = 0.0 ! ! D32 D(14,15,16,21) -179.8529 -DE/DX = 0.0 ! ! D33 D(24,15,16,17) -179.9248 -DE/DX = 0.0 ! ! D34 D(24,15,16,21) -0.1617 -DE/DX = 0.0 ! ! D35 D(15,16,17,18) -0.1208 -DE/DX = 0.0 ! ! D36 D(15,16,17,20) 179.3998 -DE/DX = 0.0 ! ! D37 D(21,16,17,18) -179.877 -DE/DX = 0.0 ! ! D38 D(21,16,17,20) -0.3563 -DE/DX = 0.0 ! ! D39 D(15,16,21,22) 179.9445 -DE/DX = 0.0 ! ! D40 D(15,16,21,23) -0.0738 -DE/DX = 0.0 ! ! D41 D(17,16,21,22) -0.303 -DE/DX = 0.0 ! ! D42 D(17,16,21,23) 179.6787 -DE/DX = 0.0 ! ! D43 D(16,17,18,13) -0.2508 -DE/DX = 0.0 ! ! D44 D(16,17,18,19) 178.2327 -DE/DX = 0.0 ! ! D45 D(20,17,18,13) -179.7658 -DE/DX = 0.0 ! ! D46 D(20,17,18,19) -1.2823 -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 0.241058D+01 0.612708D+01 0.204378D+02 x -0.209722D+01 -0.533060D+01 -0.177810D+02 y 0.864945D+00 0.219847D+01 0.733331D+01 z -0.815127D+00 -0.207185D+01 -0.691093D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.293560D+03 0.435010D+02 0.484014D+02 aniso 0.243401D+03 0.360683D+02 0.401314D+02 xx 0.293772D+03 0.435326D+02 0.484365D+02 yx 0.812088D+02 0.120339D+02 0.133895D+02 yy 0.398851D+03 0.591036D+02 0.657616D+02 zx 0.244339D+02 0.362073D+01 0.402860D+01 zy 0.380455D+02 0.563776D+01 0.627285D+01 zz 0.188056D+03 0.278670D+02 0.310062D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.06208480 -0.00003363 0.11991602 8 -2.39062925 -0.94565681 -0.93457288 6 -2.26332806 -1.83409664 -3.29869298 8 -0.35153136 -1.87860098 -4.55890643 6 -4.76025079 -2.78125510 -4.17037896 1 -4.87784335 -3.67112761 -5.98647634 1 -6.34411017 -2.80063812 -2.90854266 1 -0.53945043 0.63897057 2.01093388 1 1.34493061 -1.50014866 0.19811077 1 0.64919497 1.56374320 -1.01372758 35 -6.13585318 1.18789662 -5.95424523 8 -3.93474081 -6.22655574 -2.47610587 6 -3.30977152 -8.18369953 -3.82131137 6 -3.91436369 -10.65383363 -2.93347699 6 -3.25722595 -12.76856455 -4.29767227 6 -1.97538298 -12.57560915 -6.62206655 6 -1.36337650 -10.14407493 -7.51664750 6 -1.99667341 -8.01081426 -6.17304922 1 -1.46103494 -6.16325562 -6.86787805 1 -0.36014048 -9.97213285 -9.29468089 6 -1.32564005 -14.84637051 -7.99763489 8 -0.21604573 -14.95415789 -10.03636026 1 -1.91695018 -16.62363715 -7.06096378 1 -3.74108038 -14.62927292 -3.57982932 1 -4.90714639 -10.81953163 -1.14999051 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.241058D+01 0.612708D+01 0.204378D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.241058D+01 0.612708D+01 0.204378D+02 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 0.293560D+03 0.435010D+02 0.484014D+02 aniso 0.243401D+03 0.360683D+02 0.401314D+02 xx 0.202020D+03 0.299363D+02 0.333086D+02 yx -0.635740D+02 -0.942069D+01 -0.104819D+02 yy 0.429003D+03 0.635717D+02 0.707331D+02 zx -0.261027D+02 -0.386803D+01 -0.430376D+01 zy 0.264384D+02 0.391777D+01 0.435910D+01 zz 0.249655D+03 0.369951D+02 0.411626D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C10H10Br1O4(1-)\ESSELMA N\17-May-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-311+G(2d,p) Freq\\C10H10O4Br(-1) SN2 TS (H2O)\\-1,1\C,-0.069474039 9,0.0151208535,0.0071318301\O,-0.0024852389,-0.0202993924,1.447404434\ C,1.2248640012,-0.0285632249,1.9805221132\O,2.2499755001,-0.0105523316 ,1.3343058426\C,1.1691799862,-0.049325594,3.4658949721\H,2.0881138002, 0.0169197983,4.0139682017\H,0.2265852972,0.0040101859,3.9729731639\H,- 1.1286833485,0.0096352749,-0.2328024914\H,0.4031193066,0.9211134486,-0 .3697982596\H,0.4228841526,-0.8602210701,-0.414402118\Br,1.1842771864, -2.4561559021,3.6647650614\O,1.0042215578,2.0220458337,3.4368460536\C, 2.0087955555,2.779807644,3.7614403881\C,1.7660161453,4.0551248811,4.34 99362252\C,2.8061807568,4.8886203884,4.6930404918\C,4.1471176009,4.513 2342414,4.4821827628\C,4.3994723599,3.2560122076,3.8988098524\C,3.3719 827467,2.4126868629,3.5448968215\H,3.5869119027,1.4632596468,3.0718218 458\H,5.4274270213,2.9600225959,3.722444048\C,5.2100803141,5.418281120 5,4.8603528941\O,6.4170333526,5.2197068838,4.7347826412\H,4.8623362184 ,6.3731374458,5.3024367349\H,2.5941821817,5.8550991382,5.1406534237\H, 0.7371828464,4.350454034,4.5193280799\\Version=ES64L-G16RevC.01\State= 1-A\HF=-3262.481771\RMSD=1.847e-09\RMSF=2.192e-06\ZeroPoint=0.1815687\ Thermal=0.1970214\ETot=-3262.2847496\HTot=-3262.2838054\GTot=-3262.346 7046\Dipole=-2.0972213,0.8649454,-0.8151268\DipoleDeriv=0.3791731,-0.0 028216,0.1088889,-0.0020645,0.3704781,-0.0190868,0.2753512,-0.0092127, 0.9745071,-1.4623614,0.0059762,-0.6791358,-0.0043176,-0.3982502,0.0535 529,-0.6624767,0.0625598,-1.4105917,2.3142811,0.0675808,0.440555,0.086 1477,0.6252641,0.0151439,0.2438131,-0.1375153,1.9512488,-1.3547961,-0. 0751492,0.1591016,-0.0545508,-0.5802124,0.0011907,0.3714856,0.0148691, -1.0550005,0.0814046,0.0058344,-0.0243188,0.9359847,5.0626387,0.065026 3,-0.0228133,-0.1028428,-0.0466007,0.0826235,0.0421404,-0.0077836,-0.0 807211,-0.2546411,-0.0205206,0.0040154,0.0189354,0.0420353,0.1251596,- 0.017068,0.0228366,-0.0565124,-0.2648166,-0.0184798,-0.0205955,0.01992 03,0.0486123,-0.1045787,-0.0004333,-0.0818527,-0.0025376,0.1092548,0.0 012542,-0.0242184,0.0029853,0.0195904,0.0598414,-0.0912137,0.0368546,- 0.0593068,-0.0626819,0.0779494,-0.0645708,0.0046319,-0.0469262,0.05765 71,0.0945905,0.041982,0.0640966,-0.0542598,-0.0774515,-0.0612237,-0.00 27143,-0.0517078,-0.5267951,0.0055182,-0.0076892,-0.3830686,-2.5393583 ,0.0717456,0.0315819,0.2555982,-0.628075,-2.1452479,-2.222545,-0.62681 04,-1.5675333,-3.7317622,-0.5795561,-0.6317972,-0.7846374,-0.7965359,2 .3472987,3.0196604,0.7491542,1.2897073,1.774076,0.575694,0.598442,0.93 96983,0.445767,-0.2297115,-0.5380246,-0.1032448,-1.0009003,-1.2748447, -0.2735679,-0.4022989,-0.4279905,-0.3901309,1.1872525,0.8252059,0.2253 786,0.2323755,0.2325511,0.1390788,0.0452094,0.0626283,-0.0677131,-1.54 3511,-1.0324746,-0.311293,-1.1315822,-1.4780024,-0.4805222,-0.4733275, -0.5912038,-0.341162,0.3391885,0.305259,0.0978468,0.5893166,0.916342,0 .3833992,0.2501326,0.4481519,0.0731154,-1.1729723,-1.1773382,-0.373323 4,0.0119918,-0.1379237,0.0631842,0.0031715,0.0766116,-0.2198443,0.0955 404,0.0313061,0.0201723,0.0198085,-0.0331795,-0.0864074,0.029941,-0.05 78992,0.1459551,-0.052761,0.0530048,0.0404566,0.0673082,0.0932846,-0.0 296681,0.0459396,-0.0207503,0.1464669,3.4575369,1.7118033,0.5323782,0. 770446,1.5276162,0.5151436,0.2535177,0.5662474,0.410781,-2.9122814,-1. 2465623,-0.3811349,0.1148661,-0.5946106,-0.0519524,0.123713,-0.0156509 ,-0.4959863,0.0125959,0.1855814,0.081807,0.0600598,-0.2789003,-0.16227 79,0.0292893,-0.1774037,0.0146212,0.0953627,-0.0132214,0.005595,0.0448 17,-0.1228406,-0.1172347,0.0167453,-0.1172702,0.1113034,-0.1298995,0.0 633904,0.033579,0.0561696,0.0947788,-0.0456373,0.0409735,-0.0277464,0. 1662705\Polar=293.772313,81.2088491,398.8505775,24.4338884,38.0454769, 188.0557485\Quadrupole=-5.6151882,-16.5312671,22.1464554,-23.8848669,- 1.2902853,-0.808474\PG=C01 [X(C10H10Br1O4)]\NImag=1\\0.62145198,0.0002 8732,0.58596582,-0.00363361,0.00407768,0.41235208,-0.08379106,-0.00002 760,-0.00203420,0.41117547,-0.00073762,-0.06388893,0.00270117,-0.00127 442,0.08249232,0.02399542,0.00288253,-0.17703074,0.08137484,-0.0082523 0,0.42972931,-0.00955800,0.00089155,-0.04049619,-0.21122236,0.00227911 ,-0.05979886,0.78336640,0.00107913,-0.00018223,0.00064682,0.00074581,- 0.06424428,0.00249937,0.00523562,0.20001155,-0.04634481,0.00087260,-0. 03780563,-0.04421695,0.00203038,-0.14784116,-0.16804271,-0.01139475,0. 70388028,0.00311696,-0.00045168,0.01846648,-0.11695230,-0.00097326,0.0 0404296,-0.47793029,-0.00699944,0.25723334,0.59626680,0.00012337,-0.00 524453,-0.00005646,-0.00059460,0.02849093,-0.00009366,-0.00717458,-0.0 7463296,0.00613325,0.00917793,0.03823372,-0.00277265,-0.00017663,-0.00 172705,0.00801530,0.00008733,0.02923256,0.25188351,0.00651656,-0.28288 474,-0.30355691,-0.00684513,0.29070830,-0.00490168,0.00027291,0.000168 20,-0.00889455,0.00127428,-0.04668231,-0.08511404,-0.00006582,-0.00078 471,-0.01053431,-0.00198374,0.04844771,0.74838459,0.00006376,0.0043795 0,0.00052772,-0.00048594,0.00406606,-0.00137039,0.00065686,-0.03050159 ,0.00569116,-0.00073967,0.00959459,-0.00061450,0.00624402,-0.06104465, -0.00187972,-0.00006469,0.00398140,-0.01606811,0.00117241,-0.03448223, -0.00839195,0.00091323,-0.22796990,0.02590838,0.00143203,-0.03119189,0 .01029201,0.02628583,0.58141023,0.00048013,-0.00006374,0.00034053,0.00 087667,-0.00019573,0.00119898,0.00407549,0.00070262,0.00446852,0.00078 474,-0.00001796,-0.00052464,-0.29483647,-0.01844033,-0.14295227,0.2952 8079,0.00003203,0.00020028,0.00012358,-0.00002985,0.00120989,-0.000014 31,-0.00017555,0.00031437,0.00059508,0.00028689,-0.00020564,0.00010700 ,-0.02072296,-0.01093962,-0.01479362,0.01855986,0.04021117,-0.00100459 ,0.00008278,0.00088515,-0.00073337,0.00017552,-0.00734799,-0.02460299, -0.00209696,-0.00568346,0.00136178,0.00025196,0.00240489,-0.13661292,- 0.01254368,-0.13809930,0.14738713,0.01003000,0.13603576,0.00031562,-0. 00007694,0.00039534,0.00041806,0.00009254,-0.00088385,0.00237273,-0.00 078881,-0.00248394,0.00195319,0.00037707,-0.00140793,-0.30825982,0.014 40116,0.13477674,-0.00953748,0.00134934,0.01170059,0.30863713,-0.00004 272,-0.00008580,-0.00014769,-0.00002857,-0.00011040,0.00058211,0.00001 339,0.00055158,-0.00035226,-0.00009810,0.00126618,0.00040409,0.0172065 8,-0.00842494,-0.01106543,-0.00160745,0.00261970,0.00136701,-0.0148039 9,0.03962819,-0.00013776,0.00004539,0.00021805,-0.00117604,0.00023563, 0.00084843,0.02472903,-0.00200085,-0.00151355,0.00187227,0.00049787,-0 .00825445,0.12978117,-0.00926666,-0.12726182,-0.01258166,0.00119036,0. 01119838,-0.14013170,0.00760360,0.12298681,-0.31755570,-0.00148132,-0. 05609967,0.00140233,0.00012354,-0.00189811,0.00145465,-0.00003912,0.00 183077,-0.00012403,0.00003025,-0.00136602,-0.00005684,-0.00007507,0.00 003654,0.00003102,0.00000794,-0.00002448,-0.00000308,0.00001098,-0.000 01952,0.33599168,-0.00183842,-0.05205424,-0.00058588,0.00109996,0.0002 6636,0.00057011,-0.00010370,0.00025937,0.00019809,0.00001647,0.0004487 8,-0.00003831,0.00006326,0.00018185,0.00001744,-0.00000661,-0.00001759 ,0.00001956,-0.00000068,0.00000584,-0.00000107,0.00161019,0.04632237,- 0.04236627,-0.00044968,-0.05340657,-0.04250241,0.00025624,-0.02432164, 0.00583719,0.00020962,-0.00597277,-0.00081612,-0.00004984,0.00259246,- 0.00173876,-0.00014563,-0.00059724,0.00011454,0.00000479,-0.00047521,0 .00000568,0.00003423,0.00002623,0.06114090,-0.00004961,0.07379722,-0.1 0279753,-0.10090434,0.03756981,0.00274668,0.00468735,0.00048026,0.0006 4019,0.00127829,-0.00206715,0.00024670,0.00003282,0.00057490,0.0000409 5,-0.00053715,0.00033980,-0.00001379,0.00000741,-0.00000790,0.00001940 ,0.00001804,0.00001864,-0.01032393,-0.02578239,0.00958138,0.10229307,- 0.09869630,-0.24113176,0.07101566,0.00355602,0.00560116,0.00408208,-0. 00314502,0.00074120,0.00007361,0.00054303,0.00031853,-0.00170906,0.000 22061,-0.00022445,0.00012223,-0.00001116,0.00000451,0.00004809,0.00002 564,-0.00000109,-0.00005427,0.00097410,0.00218700,-0.00168023,0.108443 39,0.25216735,0.03340378,0.06394647,-0.07134454,0.00961966,0.03000370, -0.03191030,0.00887971,0.00129526,0.00194086,-0.00282798,0.00005349,0. 00137478,-0.00033687,-0.00083540,-0.00024469,-0.00003868,-0.00003657,- 0.00018613,-0.00001981,0.00004951,0.00008080,-0.00161773,-0.00605433,0 .00408783,-0.04128385,-0.07935298,0.09020718,-0.10712269,0.10168956,0. 04436144,0.00282844,-0.00471267,0.00034094,0.00065001,-0.00108780,-0.0 0211171,0.00029820,-0.00011349,0.00037175,0.00006029,0.00047709,0.0004 0269,-0.00001614,-0.00001237,0.00000660,0.00002619,-0.00001904,0.00003 285,-0.01080615,0.02494687,0.01081005,0.00717177,-0.01201114,-0.005576 62,0.10694741,0.09967745,-0.22946702,-0.07807557,-0.00405797,0.0069863 4,-0.00212958,0.00269092,0.00078465,-0.00013920,-0.00041533,0.00022642 ,0.00169443,-0.00022523,-0.00022864,-0.00018686,0.00001207,-0.00000536 ,-0.00004475,-0.00002971,0.00000892,0.00004169,-0.00118244,0.00235912, 0.00181309,0.01289359,-0.01963308,-0.00881038,-0.10929920,0.23901176,0 .03986896,-0.07117789,-0.07847102,0.01005678,-0.02772833,-0.03357379,0 .00911385,-0.00107887,0.00197828,-0.00294644,-0.00012567,0.00136659,-0 .00020829,0.00052512,-0.00019376,-0.00006597,0.00002053,-0.00014951,-0 .00005410,0.00003400,0.00010007,-0.00180117,0.00593317,0.00446614,-0.0 0513962,0.00737855,0.00636675,-0.04855302,0.08589118,0.09853015,0.0001 2776,0.00000639,0.00038757,0.00048661,0.00133736,-0.00099383,-0.002549 40,-0.00043877,0.00057017,0.00101725,-0.00123242,0.00054421,-0.0136866 4,-0.00047163,-0.00027774,0.00201039,-0.00668326,0.00135241,0.00210215 ,0.00706539,-0.00142464,-0.00000364,-0.00000273,-0.00002515,-0.0000077 4,0.00001443,-0.00010797,-0.00001723,-0.00005099,-0.00006167,0.0082184 1,-0.00028151,0.00077879,-0.00086542,0.00135025,-0.00027972,0.00285352 ,-0.00115659,-0.01580981,-0.00267449,-0.00042382,0.00055306,0.00275847 ,0.00030109,0.04184203,-0.00544424,0.00229662,-0.01759871,0.00226582,- 0.00218853,-0.01712300,0.00214872,0.00010789,0.00001961,0.00019317,0.0 0002570,-0.00001670,0.00010519,0.00016060,-0.00003409,0.00040579,-0.00 012714,0.03487739,0.00034787,-0.00036158,0.00102118,-0.00137603,0.0021 4113,-0.00186310,0.00073706,0.00646654,0.00093478,0.00068758,0.0022719 8,-0.00159385,-0.00033073,-0.00385325,-0.01176933,0.00091334,-0.002606 86,0.00090384,-0.00087284,-0.00246784,0.00091745,-0.00007707,-0.000009 12,-0.00008522,-0.00001286,-0.00001274,-0.00016357,-0.00005513,-0.0000 8633,-0.00017632,-0.00013488,-0.00305286,0.01013647,0.00045792,-0.0000 1181,0.00181638,-0.00092853,-0.00290202,-0.00388141,-0.00521042,0.0035 3185,0.00918499,0.00346897,0.00084565,-0.00244833,-0.02260574,0.034591 59,-0.00371289,0.00037420,0.00466014,0.00064380,0.00263515,-0.01082726 ,-0.00066316,-0.00010480,-0.00000280,-0.00021642,-0.00003383,0.0001355 1,-0.00030665,-0.00002962,-0.00001065,-0.00044417,0.00235549,-0.012372 21,0.00108580,0.33122958,0.00033991,0.00069395,0.00107392,-0.00053225, -0.00093410,-0.00214296,0.00205125,-0.01342045,0.00027298,0.00086476,0 .00085850,-0.00228092,0.00761711,0.05855844,0.00589091,-0.00100358,-0. 01613826,-0.00039120,0.00192446,-0.01644661,-0.00007433,-0.00011667,0. 00001525,-0.00018439,-0.00013229,-0.00000391,-0.00035697,0.00000692,-0 .00001875,-0.00013389,-0.00023232,-0.02824413,0.00133609,0.15202826,0. 22910993,0.00049676,0.00038603,0.00135000,-0.00087305,-0.00230506,-0.0 0137883,0.00185194,-0.00106221,0.00173980,0.00066328,-0.00316103,-0.00 174739,-0.00260240,0.00273244,-0.01074900,0.00071285,0.00363331,0.0003 2595,-0.00061004,0.00277105,0.00061618,-0.00011261,-0.00000065,-0.0001 3248,-0.00005140,0.00005589,-0.00021998,-0.00002611,0.00002476,-0.0002 2644,0.00018842,-0.00135881,0.00169500,0.07399075,0.07340841,0.0670108 0,-0.00036273,-0.00020294,-0.00187005,0.00250248,0.00156656,0.00423284 ,0.00059179,-0.00387383,-0.01277152,-0.00356675,0.00103404,0.00456708, 0.00164869,-0.05607738,0.00348819,0.00158864,0.00553402,0.00030829,-0. 00108869,0.00450856,-0.00003615,0.00014980,0.00000029,0.00028166,0.000 04201,-0.00007643,0.00035851,0.00002833,-0.00000473,0.00037915,-0.0001 2245,0.02026080,-0.00163300,-0.25138033,-0.09868803,-0.05120392,0.6234 5287,-0.00012721,-0.00004782,-0.00099230,0.00095702,0.00071621,0.00175 540,-0.00112885,-0.00480986,-0.00477518,-0.00148753,0.00099316,0.00174 177,-0.00822125,-0.02080809,-0.00339674,0.00093866,0.00167764,0.000430 09,-0.00035680,-0.00074930,-0.00000182,0.00007521,0.00000394,0.0001347 4,-0.00000930,-0.00002408,0.00011705,-0.00003141,0.00001403,0.00017052 ,0.00065024,0.00555877,-0.00023521,-0.11329258,-0.17407488,-0.04595034 ,0.03431836,0.55253863,0.00000369,-0.00011445,-0.00018862,0.00019355,- 0.00055825,0.00036028,-0.00136827,-0.00072877,-0.00216865,-0.00006557, 0.00026546,0.00074630,0.00089029,-0.01498387,-0.00333884,0.00063828,0. 00212926,0.00045607,-0.00081160,0.00209460,0.00017449,0.00002339,0.000 00444,0.00005060,0.00000075,0.00003522,0.00005317,-0.00000791,0.000020 71,0.00001125,-0.00008483,0.00540151,-0.00007525,-0.05105089,-0.045525 25,-0.07706199,0.00271767,0.15974707,0.25693924,0.00008885,0.00004843, 0.00039962,-0.00062899,-0.00033046,-0.00101709,-0.00044066,0.00052136, 0.00364947,0.00113188,-0.00008386,-0.00120407,-0.00053869,0.01172589,- 0.00207670,-0.00024275,-0.00115401,0.00000286,0.00022638,-0.00099924,- 0.00003073,-0.00003369,0.00000070,-0.00006499,-0.00001428,0.00001606,- 0.00009299,-0.00001317,0.00000339,-0.00008812,0.00007013,-0.00500549,0 .00051236,0.00180988,-0.05169881,-0.02103696,-0.12873931,0.06348864,0. 03151019,0.74745009,0.00011785,0.00006070,0.00057142,-0.00052285,-0.00 047344,-0.00106370,-0.00017436,0.00123412,0.00330958,0.00083675,-0.000 38327,-0.00124831,-0.00033917,0.01517752,-0.00046018,-0.00025690,-0.00 143876,0.00002268,0.00045220,-0.00116152,-0.00006627,-0.00004598,0.000 00094,-0.00008238,-0.00001178,0.00002440,-0.00010260,-0.00000302,0.000 00176,-0.00011242,0.00007965,-0.00527856,0.00041585,-0.03390403,-0.058 27861,-0.03266831,0.03739007,-0.20036333,-0.05606666,0.02745151,0.5338 8364,0.00002911,-0.00000007,0.00015318,-0.00015742,-0.00009890,-0.0003 6376,-0.00015784,0.00042558,0.00098391,0.00043494,0.00018869,-0.000321 83,0.00025149,0.00847756,0.00117201,-0.00040615,-0.00133767,-0.0001249 6,0.00034795,-0.00079431,-0.00003402,-0.00001028,-0.00000264,-0.000023 14,-0.00000563,0.00000120,-0.00002440,-0.00000295,-0.00000703,-0.00003 524,-0.00001694,-0.00285011,0.00006720,-0.01538327,-0.03220823,0.00095 828,0.01887653,-0.05952287,-0.09840906,-0.00941902,0.18907883,0.202195 91,-0.00007157,-0.00002942,-0.00036675,0.00042333,0.00030091,0.0007772 1,0.00030964,-0.00083429,-0.00277799,-0.00082917,0.00011621,0.00099429 ,-0.00001334,-0.00951921,0.00038402,0.00046902,0.00128866,0.00004944,- 0.00039042,0.00074069,-0.00000911,0.00002888,0.00000042,0.00005435,0.0 0000600,-0.00001432,0.00006811,0.00000670,0.00000031,0.00007589,-0.000 03678,0.00400811,-0.00029032,0.00864969,0.02146382,0.01023709,0.034392 35,-0.05649875,-0.02896036,-0.26622953,-0.08275893,-0.03081826,0.65470 841,0.00000724,0.00000040,0.00001179,-0.00015202,-0.00001438,-0.000053 98,0.00016389,-0.00007085,0.00002268,-0.00006756,-0.00010285,-0.000037 64,0.00014157,-0.00145887,-0.00101705,0.00008438,0.00031457,-0.0000670 6,-0.00014040,0.00022482,0.00000871,-0.00000176,-0.00000034,0.00000097 ,-0.00000026,0.00000260,-0.00000518,-0.00000109,0.00000271,-0.00000246 ,-0.00003282,0.00046222,0.00004931,0.00570367,0.00214614,-0.00006169,- 0.02107169,-0.03548177,-0.01615216,-0.13478048,-0.20050746,-0.06122860 ,0.02040236,0.62520677,-0.00000838,0.00001163,-0.00001475,-0.00004073, 0.00011993,-0.00004341,0.00009273,-0.00036309,0.00031653,-0.00009145,0 .00002878,-0.00008333,-0.00025874,0.00140172,-0.00002179,0.00002771,-0 .00003868,-0.00000683,0.00001705,-0.00027224,-0.00004124,-0.00000094,0 .00000197,-0.00000567,-0.00000398,-0.00000949,-0.00001092,0.00000102,0 .00000018,0.00000483,0.00003572,-0.00077175,0.00006245,0.00270080,-0.0 0212415,0.00452919,-0.01023661,-0.01427774,-0.00606867,-0.05487916,-0. 06284680,-0.08463630,-0.00638099,0.21905722,0.24259375,0.00007631,0.00 003030,0.00046174,-0.00064987,-0.00026068,-0.00092176,0.00034896,0.000 96408,0.00259478,0.00028496,-0.00044490,-0.00112164,-0.00013460,0.0101 0357,0.00023693,-0.00023764,-0.00086908,-0.00014996,0.00032264,-0.0008 5029,-0.00011958,-0.00003734,0.00000088,-0.00006654,-0.00000359,0.0000 1198,-0.00007975,0.00000209,-0.00000153,-0.00008722,0.00003434,-0.0040 6232,0.00027949,-0.01339518,-0.01860865,-0.00876529,-0.00435400,0.0355 6144,0.01784549,-0.05304437,-0.04175437,-0.01598442,-0.26370716,0.0713 1612,0.03785233,0.65121974,0.00007565,0.00002088,0.00050906,-0.0008675 1,-0.00024897,-0.00104556,0.00073418,0.00104855,0.00234514,-0.00002015 ,-0.00063968,-0.00104143,-0.00063503,0.00926723,0.00009325,0.00032883, 0.00012906,-0.00004551,0.00018274,-0.00088825,-0.00029865,-0.00004141, 0.00000173,-0.00007374,-0.00000176,0.00000745,-0.00008886,0.00001113,- 0.00000293,-0.00009456,0.00005862,-0.00339726,0.00027925,-0.01910783,- 0.01262074,-0.00408176,0.04220636,-0.01421447,-0.00371817,-0.00932986, 0.02436878,0.00705047,0.04258584,-0.12268574,-0.02791815,-0.00345670,0 .55991954,0.00003803,0.00001289,0.00021009,-0.00032102,-0.00011822,-0. 00047750,0.00020900,0.00044517,0.00113187,0.00013703,-0.00014865,-0.00 045992,-0.00031994,0.00383341,0.00006252,0.00018404,0.00013560,-0.0000 6948,0.00004980,-0.00037546,-0.00016928,-0.00001837,-0.00000205,-0.000 03030,-0.00000323,0.00000946,-0.00003352,-0.00000115,-0.00000156,-0.00 004125,0.00000858,-0.00143398,0.00011827,-0.00829330,-0.00495769,-0.00 197164,0.01925551,-0.00394272,-0.01046742,-0.00200625,0.00773280,0.014 43969,0.02520338,-0.02895050,-0.07758281,-0.01789788,0.19633489,0.2199 5442,-0.00002608,0.00000355,-0.00021304,0.00045233,0.00004428,0.000386 46,-0.00085306,-0.00032087,-0.00015851,0.00064500,0.00055577,0.0003380 5,0.00050361,-0.00228677,-0.00059036,-0.00029586,-0.00040051,0.0001103 9,0.00003424,0.00034973,0.00018155,0.00001744,-0.00000040,0.00002570,- 0.00000205,-0.00000162,0.00002968,-0.00000829,0.00000021,0.00003489,-0 .00000522,0.00076866,-0.00003774,0.00381521,0.00675317,0.00301648,-0.0 5086846,-0.01176204,-0.00416193,-0.00468671,-0.00463299,-0.00241873,-0 .00202841,0.03188099,0.01487364,-0.12341769,0.05531232,0.02737714,0.73 390975,-0.00005852,-0.00000886,-0.00027385,0.00032359,0.00027726,0.000 62171,0.00033846,-0.00073940,-0.00174535,-0.00070590,-0.00001487,0.000 45590,0.00044855,-0.00583385,0.00046091,-0.00034018,-0.00017735,-0.000 30247,-0.00018392,0.00049658,0.00020258,0.00001919,0.00000012,0.000042 02,0.00001067,-0.00000359,0.00004482,0.00000383,0.00000250,0.00005969, -0.00005266,0.00191977,-0.00017315,0.01924663,0.00553249,-0.00212659,- 0.04837915,0.03952231,0.01993719,-0.01654576,-0.03023836,-0.01228449,0 .05498709,-0.00856674,-0.00945265,0.02563138,-0.23287243,-0.07666875,0 .01420366,0.56198139,0.00000538,0.00000300,-0.00007639,0.00003861,0.00 010066,0.00029084,0.00034953,-0.00018204,-0.00097334,-0.00046754,-0.00 015070,0.00019080,0.00050035,-0.00263000,0.00023702,-0.00034870,-0.000 42114,-0.00007417,0.00003234,0.00026668,0.00017369,0.00000858,0.000000 99,0.00001929,-0.00001092,-0.00001201,0.00001609,-0.00000495,0.0000042 7,0.00002364,-0.00002170,0.00079327,-0.00008065,0.00846057,0.00008578, 0.00443214,-0.02007506,0.01820540,0.00941264,-0.00762190,-0.01273076,- 0.00745121,0.02546294,-0.00844777,0.00260547,0.01385007,-0.07800228,-0 .10296230,-0.01504844,0.19282963,0.23211413,0.00011727,0.00003590,0.00 075382,-0.00132575,-0.00023107,-0.00144286,0.00171303,0.00129436,0.002 71270,-0.00059951,-0.00147962,-0.00176517,-0.00065089,0.01337205,0.000 52440,-0.00010848,-0.00071229,-0.00045868,0.00014794,-0.00101016,-0.00 044212,-0.00006271,0.00000122,-0.00010021,-0.00000389,0.00001099,-0.00 013307,0.00001895,-0.00000104,-0.00013436,-0.00000848,-0.00470108,0.00 038826,-0.07104254,-0.02449305,-0.00657916,-0.20519848,0.03716123,0.02 170040,0.00788467,0.03983724,0.01899150,-0.03817928,-0.00194294,0.0003 3269,0.02319366,-0.05346070,-0.02535058,-0.26203838,-0.08563031,-0.031 83675,0.62491725,0.00002649,0.00001869,-0.00002612,0.00018879,-0.00012 928,-0.00011480,-0.00161611,0.00023006,0.00077731,0.00127064,0.0009362 0,0.00027325,-0.00146825,0.00071108,-0.00056303,0.00019233,0.00038540, 0.00073461,-0.00010189,-0.00023383,-0.00024885,0.00000711,-0.00000018, -0.00000254,-0.00001949,-0.00000732,-0.00000542,-0.00000010,-0.0000100 8,-0.00000874,0.00017205,0.00046089,0.00007812,-0.03435043,0.01346247, 0.00149807,0.06800804,-0.13673589,-0.03215708,0.03254974,0.00151522,-0 .00449617,-0.01393688,-0.00316673,0.00006836,-0.01644245,-0.03710623,- 0.02092217,-0.13730336,-0.20843030,-0.06474642,0.03933978,0.63015568,0 .00000069,0.00002719,0.00004757,-0.00023578,0.00010470,0.00002155,0.00 013320,-0.00013016,0.00006839,-0.00025619,-0.00029249,0.00016754,-0.00 041833,-0.00022237,-0.00089985,0.00011178,0.00001620,0.00028184,0.0002 5544,0.00002355,0.00009230,-0.00000608,-0.00000209,-0.00000097,0.00001 618,0.00000512,-0.00000771,0.00002056,-0.00001441,-0.00000012,0.000085 36,0.00005880,0.00007614,-0.01453523,0.00027473,0.01552869,0.03654822, -0.02997753,-0.08778915,0.01518962,-0.00560845,0.00524918,-0.00445108, 0.00026585,-0.00180490,-0.00904707,-0.01992055,0.00082163,-0.05577894, -0.06778351,-0.08652600,-0.00083822,0.24195020,0.23432141,-0.00002498, -0.00001312,-0.00025651,0.00082635,-0.00015294,0.00038904,-0.00236152, -0.00057059,0.00013444,0.00124006,0.00062022,0.00011619,-0.00058752,-0 .00045390,-0.00015352,-0.00059926,-0.00094086,0.00063282,0.00013626,0. 00010813,0.00006157,0.00002327,-0.00000269,0.00002422,-0.00000446,0.00 000638,0.00003897,-0.00002141,0.00000053,0.00002715,0.00002658,0.00005 346,-0.00007050,0.00309464,-0.00081973,-0.00071899,-0.00101719,0.02720 572,0.01329099,-0.00556536,0.00100096,0.00072174,-0.00138132,-0.000542 81,-0.00019916,-0.00312293,-0.00271715,-0.00074878,0.00840630,-0.02290 686,-0.01123092,-0.07075940,0.05042243,0.02619215,0.06997660,-0.000017 19,0.00000114,-0.00005422,0.00014829,0.00006256,0.00006243,-0.00044075 ,-0.00029562,-0.00019996,-0.00033318,-0.00083961,-0.00044087,-0.000340 81,-0.00033407,0.00062096,-0.00114624,-0.00072041,0.00011922,-0.000025 52,0.00008550,-0.00002481,0.00000368,0.00000071,0.00000345,0.00000109, -0.00000069,0.00000392,-0.00000341,0.00000061,0.00000803,-0.00002921,- 0.00013503,-0.00007436,0.00007162,0.00064020,0.00153916,-0.00116362,-0 .00466778,-0.00401109,0.00144176,0.00134113,-0.00157860,0.00019560,0.0 0046782,0.00043634,-0.00372253,0.00167374,-0.00342750,0.00467594,-0.01 324735,-0.00750651,0.05133512,-0.26677665,-0.11548713,-0.05125878,0.28 395388,-0.00003076,0.00000450,-0.00009490,0.00037805,-0.00007574,-0.00 000951,-0.00101077,-0.00026522,0.00044527,0.00041373,-0.00011133,-0.00 068728,-0.00010631,-0.00044213,0.00027586,0.00074338,0.00092265,-0.000 31161,-0.00018340,-0.00004603,-0.00021552,0.00000692,-0.00000032,-0.00 000005,-0.00000095,0.00000276,0.00000687,-0.00001102,0.00000269,0.0000 0662,-0.00001764,0.00033443,-0.00007044,0.00002438,0.00140568,-0.00195 153,-0.00031031,-0.00421240,0.00185667,0.00079031,-0.00148371,0.003721 03,0.00001054,0.00044790,-0.00028625,-0.00097741,-0.00305270,0.0071803 6,0.00195477,-0.00572157,-0.00057624,0.02675400,-0.11754764,-0.0914233 5,-0.02836085,0.12748635,0.08707496,0.00000604,0.00000365,0.00003641,- 0.00006389,-0.00001518,-0.00007622,0.00004678,0.00005484,0.00021735,0. 00001077,-0.00004030,-0.00008943,0.00004424,0.00072006,-0.00008967,-0. 00001331,-0.00003085,-0.00001458,0.00001015,-0.00003628,-0.00000799,-0 .00000299,0.00000016,-0.00000539,-0.00000074,0.00000062,-0.00000724,0. 00000019,-0.00000022,-0.00000654,-0.00000096,-0.00028156,0.00002887,-0 .00197520,-0.00025519,0.00002937,0.00081360,-0.00320734,-0.00114735,0. 00023892,-0.00046699,-0.00027877,0.00118474,0.00101484,0.00063185,-0.0 0186701,0.00324487,0.00168632,-0.30329948,0.07161720,0.04326068,-0.017 99053,0.00760828,0.00449129,0.00125893,0.00007768,-0.00018104,0.323327 28,0.00000057,0.00000177,0.00000237,0.00000284,-0.00000457,-0.00001495 ,-0.00004115,0.00002330,0.00012666,0.00007588,0.00003545,-0.00002563,0 .00004805,0.00009564,-0.00007485,-0.00001809,-0.00003423,-0.00001915,0 .00000628,0.00001190,-0.00000695,-0.00000016,-0.00000012,-0.00000116,- 0.00000093,-0.00000010,-0.00000157,-0.00000089,-0.00000013,-0.00000139 ,-0.00000465,-0.00007052,0.00001171,-0.00113382,0.00011524,0.00071427, -0.00224699,-0.00070177,-0.00475158,-0.00051046,-0.00034701,0.00033831 ,-0.00054733,-0.00405317,-0.00406217,0.02751806,-0.00230695,-0.0039993 4,0.07212182,-0.07751714,-0.02024358,-0.01967028,0.00956160,0.00255353 ,0.00060900,-0.00010242,0.00237443,-0.07817333,0.07411366,0.00000041,0 .00000092,0.00000096,-0.00000128,0.00000435,0.00000420,0.00000720,-0.0 0003740,-0.00006458,-0.00004337,-0.00004573,0.00000424,0.00000560,0.00 012137,-0.00002159,0.00001353,0.00002196,0.00005099,-0.00000352,-0.000 00482,0.00002229,0.00000006,0.00000011,0.00000053,0.,0.00000011,-0.000 00010,0.00000064,-0.00000017,0.00000119,0.00000694,0.00001454,-0.00000 280,-0.00032543,0.00058612,-0.00095591,-0.00101088,-0.00470540,0.00754 309,-0.00029870,0.00040563,-0.00092180,-0.00009455,-0.00414840,0.00290 737,0.01289173,-0.00264582,0.00237436,0.04345797,-0.02053694,-0.050903 24,-0.00783272,0.00135050,0.00681191,0.00001647,0.00259472,-0.00404493 ,-0.04754273,0.02509916,0.03942127,-0.00010682,-0.00004145,-0.00067214 ,0.00107041,0.00034173,0.00139696,-0.00076076,-0.00133889,-0.00354468, -0.00021142,0.00073810,0.00152075,0.00043756,-0.01313953,0.00000864,-0 .00010032,0.00040282,0.00016034,-0.00032023,0.00115018,0.00029814,0.00 005520,-0.00000126,0.00009759,0.00000485,-0.00001339,0.00011612,-0.000 00764,0.00000383,0.00012600,-0.00004990,0.00517680,-0.00040386,0.02085 697,0.01919606,0.00762448,-0.02575226,-0.01106391,-0.00548427,0.002772 25,0.01767193,0.00734698,-0.05868245,-0.02127862,-0.00778955,-0.133543 32,-0.02959599,-0.01128385,0.00515048,-0.03071266,-0.01431013,0.021588 52,0.00823134,0.00363654,0.00104136,0.00119791,0.00038903,-0.00301472, 0.00150297,0.00049779,0.80937028,-0.00004484,-0.00001719,-0.00027508,0 .00039603,0.00016754,0.00058707,-0.00014550,-0.00058257,-0.00164514,-0 .00025163,0.00022242,0.00064035,0.00022249,-0.00589188,0.00003218,0.00 000259,0.00027086,0.00004141,-0.00015462,0.00050960,0.00010877,0.00002 260,-0.00000034,0.00004144,0.00000180,-0.00000661,0.00004894,-0.000001 33,0.00000087,0.00005410,-0.00002544,0.00233160,-0.00018044,0.00916377 ,0.00976287,0.00449720,-0.00777175,-0.00943743,-0.00459998,0.00794488, 0.00967834,0.00071797,-0.00849780,0.00803133,0.00620810,-0.06562807,-0 .17167681,-0.04523262,-0.02745656,-0.03092686,-0.01331238,0.01002400,- 0.00145449,-0.00328707,-0.00088550,-0.00014004,-0.00044438,-0.00073914 ,-0.00000069,0.00154205,-0.06376445,0.52544169,-0.00002082,-0.00001083 ,-0.00010697,0.00015193,0.00004894,0.00022637,-0.00006940,-0.00018668, -0.00062676,-0.00007555,0.00009207,0.00025102,0.00001337,-0.00250369,- 0.00005462,0.00005527,0.00020646,-0.00000806,-0.00008958,0.00021560,0. 00001945,0.00000913,0.00000053,0.00001567,0.00000305,-0.00000238,0.000 01849,0.00000103,0.00000095,0.00001915,-0.00000907,0.00103978,-0.00006 920,0.00359105,0.00404958,0.00112791,-0.00277224,-0.00374503,-0.002415 27,0.00398069,0.00108659,0.00680744,-0.00255759,0.00644892,-0.00158468 ,-0.02743497,-0.04644025,-0.08772321,-0.01271166,-0.01309676,-0.005224 13,0.00391362,-0.00361528,0.00387426,-0.00035491,-0.00052130,0.0005811 0,-0.00041034,0.00152217,-0.00275566,-0.04739878,0.15441191,0.25975813 ,0.00008063,0.00003199,0.00049840,-0.00077499,-0.00026467,-0.00104125, 0.00048174,0.00099502,0.00272551,0.00024033,-0.00051549,-0.00114136,-0 .00030332,0.00998669,-0.00007220,0.00003255,-0.00038102,-0.00011056,0. 00025661,-0.00086405,-0.00020863,-0.00004083,0.00000115,-0.00007275,-0 .00000462,0.00001071,-0.00008680,0.00000451,-0.00000308,-0.00009440,0. 00003925,-0.00395802,0.00030816,-0.01481234,-0.01481813,-0.00595724,0. 01595933,0.01071467,0.00539811,-0.00610978,-0.01185336,-0.00468970,0.0 2029886,-0.00482205,-0.00283544,-0.08503182,-0.03102452,-0.01109527,0. 00345781,0.02104957,0.00949844,-0.01340369,-0.00258859,-0.00106418,-0. 00024191,-0.00053188,-0.00012806,0.00154976,-0.00094420,-0.00039829,-0 .57455567,0.10402413,0.06231271,0.68321366,0.00000158,0.00000120,0.000 00767,-0.00001684,-0.00000106,-0.00001610,0.00002262,0.00000438,0.0000 4542,-0.00000797,-0.00001158,-0.00002021,0.00003211,0.00010183,-0.0000 2159,-0.00001567,-0.00001984,-0.00000662,-0.00000186,0.00000208,0.0000 0675,-0.00000088,-0.00000020,-0.00000124,-0.00000006,0.00000002,-0.000 00162,-0.00000028,0.00000041,-0.00000117,-0.00000426,-0.00006331,0.000 00721,-0.00011581,-0.00024998,-0.00027662,-0.00121456,0.00093134,0.000 62746,-0.00198982,0.00004589,0.00092473,-0.00252971,-0.00271194,-0.003 91877,-0.02244902,0.02456745,0.00413104,0.00052798,-0.00220679,-0.0005 3271,0.00069784,0.00172605,0.00105067,0.00012723,0.00006029,-0.0000599 6,-0.00118159,0.00140240,0.00046606,0.09056504,-0.11593486,-0.02625044 ,-0.10024410,0.08902208,-0.00000351,0.00000095,-0.00001650,0.00001963, 0.00001509,0.00002816,-0.00000271,-0.00004468,-0.00006008,-0.00001430, 0.00001446,0.00002943,0.00001074,-0.00017234,0.00002314,-0.00000984,-0 .00000833,-0.00000372,-0.00000349,0.00001062,0.00000590,0.00000081,-0. 00000005,0.00000166,0.00000093,-0.00000089,0.00000226,0.00000038,-0.00 000013,0.00000338,-0.00000026,0.00004829,-0.00000532,0.00037687,0.0002 1798,0.00028952,-0.00098554,0.00025094,-0.00008675,-0.00087605,0.00111 001,-0.00128710,-0.00142809,-0.00381144,0.00431458,-0.00722765,0.00431 870,0.01918244,0.00006855,-0.00112264,-0.00176772,0.00068837,0.0011540 3,-0.00006866,0.00007298,-0.00006169,0.00017767,-0.00058444,0.00055563 ,0.00063396,0.05629835,-0.02671565,-0.07757249,-0.06491400,0.03190093, 0.04157892,-0.00000291,-0.00000047,-0.00001575,0.00001843,0.00001387,0 .00003561,0.00000878,-0.00003589,-0.00011160,-0.00003250,0.00000379,0. 00003810,0.00001842,-0.00040143,0.00000577,0.00000075,0.00002439,-0.00 000459,-0.00001383,0.00003399,0.00000706,0.00000140,0.00000003,0.00000 252,0.00000016,-0.00000060,0.00000294,0.00000014,0.,0.00000337,-0.0000 0223,0.00015640,-0.00001104,0.00061210,0.00066787,0.00027075,-0.000664 38,-0.00046613,-0.00020995,0.00020559,0.00085721,0.00035409,0.00066833 ,-0.00195350,-0.00095599,0.00762054,-0.01637365,-0.00719830,-0.0036799 6,-0.00280765,-0.00099964,0.00142963,-0.00071733,-0.00039536,-0.000239 08,-0.00016009,-0.00008555,0.00010553,-0.00003315,-0.00002540,-0.06607 862,0.03983798,0.01824316,-0.02988968,0.03884144,0.01898780,0.08999821 ,0.00000588,0.00000260,0.00003868,-0.00007274,-0.00001236,-0.00007978, 0.00008915,0.00006411,0.00018269,-0.00002733,-0.00005913,-0.00009095,- 0.00002037,0.00068468,0.00000810,0.00000881,-0.00000793,-0.00002565,0. 00001020,-0.00006233,-0.00002020,-0.00000355,0.00000002,-0.00000567,0. 00000016,0.00000031,-0.00000695,0.00000068,0.00000015,-0.00000694,-0.0 0000007,-0.00028262,0.00002365,-0.00105478,-0.00097986,-0.00032847,0.0 0116257,0.00105605,0.00016774,-0.00086402,-0.00050576,-0.00005834,0.00 228308,0.00033178,0.00072232,0.00757730,-0.01676852,-0.01473796,-0.004 31710,0.00045981,-0.00160379,0.00032662,-0.00119277,-0.00023018,-0.000 34585,-0.00042758,0.00020376,0.00022127,0.00013032,0.00003103,0.029061 17,-0.22040349,-0.07405044,0.02500176,0.00343674,-0.00756897,-0.057927 16,0.23405598,0.00000341,0.00000062,0.00002240,-0.00004284,-0.00000745 ,-0.00004088,0.00005125,0.00003819,0.00007905,-0.00002242,-0.00003962, -0.00004540,0.00004526,0.00033385,-0.00000309,-0.00001633,-0.00003219, -0.00000294,0.00000949,-0.00001362,0.00000368,-0.00000183,0.00000006,- 0.00000280,0.00000003,0.00000047,-0.00000352,0.00000060,-0.00000001,-0 .00000362,-0.00000299,-0.00014443,0.00000983,-0.00054251,-0.00035933,- 0.00032043,0.00052355,0.00012400,0.00086196,-0.00040740,-0.00019683,-0 .00027378,0.00094904,0.00089948,-0.00110596,0.00363732,-0.01400710,0.0 0891443,-0.00169529,-0.00173174,0.00360808,0.00016333,-0.00012077,-0.0 0088679,-0.00020163,0.00021096,-0.00067387,0.00011793,0.00003630,0.000 08019,0.01334716,-0.07428568,-0.09259267,0.01274670,-0.00804587,0.0145 5103,-0.02814130,0.09718446,0.06773560,0.00000654,0.00000309,0.0000319 0,-0.00006396,-0.00002235,-0.00008241,-0.00000626,0.00003286,0.0002850 1,0.00006838,-0.00001673,-0.00010005,-0.00003524,0.00070263,-0.0002222 1,-0.00000140,-0.00003788,-0.00000463,0.00000743,-0.00005446,-0.000006 53,-0.00000272,0.00000006,-0.00000515,-0.00000094,0.00000112,-0.000007 64,-0.00000086,0.00000048,-0.00000681,0.00000434,-0.00032603,0.0000414 1,-0.00005504,-0.00159717,-0.00048822,-0.00303433,-0.00190806,-0.00042 800,0.00882570,-0.02245313,-0.01048377,-0.07156817,0.04804055,0.022876 10,0.00007977,0.02609522,0.01199532,-0.00568291,0.00047422,0.00054337, -0.00050188,-0.00057540,-0.00025183,0.00013582,0.00003104,-0.00000748, -0.00025737,0.00136973,0.00066134,0.00050653,0.00245979,0.00099143,0.0 0072737,-0.00071688,-0.00032692,-0.00008913,-0.00100599,-0.00046506,0. 06987776,0.00000796,0.00000333,0.00004491,-0.00008440,-0.00001865,-0.0 0010745,0.00004401,0.00005052,0.00032414,0.00004285,-0.00002541,-0.000 12192,0.00001615,0.00119549,-0.00010455,-0.00001839,-0.00009288,-0.000 02296,0.00002183,-0.00008985,-0.00001234,-0.00000407,0.00000002,-0.000 00733,-0.00000117,0.00000046,-0.00000963,-0.00000017,0.00000010,-0.000 00911,-0.00000207,-0.00050583,0.00004489,-0.00066319,-0.00222618,-0.00 036865,-0.00244240,0.00285079,-0.00258662,0.00528832,-0.01346771,-0.00 883380,0.04695351,-0.26712507,-0.10592524,0.00232281,-0.00511465,-0.00 395818,0.00195621,0.00177048,-0.00148952,-0.00038368,0.00007312,0.0005 2502,0.00000348,-0.00024147,0.00024710,-0.00018409,-0.00034006,-0.0004 4321,-0.00352839,-0.00084368,0.00150211,0.00134465,0.00031260,-0.00023 040,0.00045812,0.00052878,0.00014938,-0.05113849,0.28314509,0.00000615 ,0.00000546,0.00002703,-0.00003871,-0.00002436,-0.00004293,0.00003493, 0.00004186,0.00010808,-0.00000923,-0.00006962,-0.00006586,-0.00004512, 0.00018928,-0.00017628,0.00002959,0.00005001,0.00000677,-0.00000737,-0 .00000605,-0.00000822,-0.00000231,0.00000012,-0.00000323,0.00000012,0. 00000146,-0.00000526,-0.00000020,0.00000080,-0.00000417,0.00000781,-0. 00004536,0.00002022,-0.00031880,-0.00057214,-0.00107074,-0.00068347,-0 .00266494,0.00781837,0.00248510,-0.00778721,0.00172526,0.02240251,-0.1 0602678,-0.08730517,0.00096370,-0.00470201,0.00126957,0.00123275,-0.00 145364,0.00412843,-0.00028312,0.00049126,-0.00077129,-0.00001112,0.000 25293,-0.00063353,-0.00005144,-0.00047320,0.00042957,-0.00162403,0.001 33485,-0.00318897,0.00052681,-0.00016194,0.00065834,0.00021383,0.00023 857,0.00014050,-0.02461126,0.11911535,0.08078460,-0.00000425,0.0000001 8,-0.00002974,0.00006865,0.00001155,0.00006845,-0.00005341,-0.00004171 ,-0.00019078,0.00000610,0.00004246,0.00008638,0.00001535,-0.00041737,0 .00008321,-0.00000148,-0.00000298,0.00001280,-0.00000771,0.00003594,0. 00001303,0.00000277,0.00000004,0.00000439,-0.00000041,-0.00000062,0.00 000616,-0.00000003,-0.00000067,0.00000585,-0.00000201,0.00021792,-0.00 002419,0.00221377,0.00008228,-0.00005679,-0.00502054,-0.00151003,-0.00 043184,-0.30441702,0.07348250,0.04287883,-0.01802837,0.00803240,0.0042 3944,-0.00063651,-0.00420351,-0.00160625,0.00050038,-0.00003047,-0.000 03421,0.00086295,0.00110325,0.00059724,-0.00023982,-0.00000652,-0.0000 5354,-0.00011073,0.00007024,0.00001718,0.00032972,0.00126657,0.0006384 8,-0.00117378,-0.00032653,-0.00014860,0.00000431,-0.00010970,-0.000055 50,0.00106059,-0.00000938,-0.00021712,0.32463148,-0.00000185,-0.000000 69,0.00000013,-0.00002102,0.00002351,0.00000317,0.00009114,-0.00002815 ,-0.00007442,-0.00011264,-0.00001840,0.00001238,-0.00008614,-0.0001653 0,0.00014335,0.00001527,0.00005913,-0.00002273,0.00001021,-0.00003397, -0.00001300,-0.00000026,-0.00000002,-0.00000034,0.00000062,-0.00000163 ,0.00000014,0.00000072,-0.00000025,0.00000076,0.00000632,0.00003516,-0 .00001199,-0.00022946,0.00274097,0.00248956,0.02722384,-0.00374639,-0. 00447673,0.07281159,-0.07488865,-0.02190151,-0.02015997,0.00875477,0.0 0392437,-0.00248734,-0.00046078,-0.00375789,-0.00067207,-0.00117882,-0 .00027804,0.00027987,-0.00399271,-0.00389961,0.00145325,-0.00035888,0. 00003086,0.00004856,-0.00001240,0.00032926,-0.00076133,0.00089986,-0.0 0020254,-0.00034719,-0.00041519,0.00013957,-0.00001803,-0.00004898,0.0 0000689,0.00064179,0.00016068,0.00226530,-0.07768585,0.07267714,0.0000 0321,-0.00000482,0.00001461,-0.00003041,-0.00002856,-0.00001395,0.0000 3155,0.00007348,-0.00004249,-0.00002871,-0.00004013,-0.00000589,0.0000 3922,-0.00053554,-0.00008694,0.00000476,0.00010256,-0.00000628,-0.0000 2726,0.00008911,0.00001388,-0.00000091,-0.00000049,-0.00000035,0.00000 163,0.00000215,-0.00000046,0.00000022,0.00000124,-0.00000277,-0.000007 89,0.00022018,-0.00000776,0.00024704,0.00270927,-0.00181710,0.01205155 ,-0.00427678,0.00178553,0.04259991,-0.02120881,-0.04356648,-0.00853372 ,0.00279788,0.00326854,-0.00073242,-0.00375365,0.00632897,-0.00027337, -0.00018033,-0.00063687,0.00027393,-0.00380070,0.00281636,0.00058815,0 .00004956,-0.00034743,-0.00000688,0.00034097,-0.00061549,-0.00035357,- 0.00028793,0.00122369,-0.00010469,0.00014693,-0.00061204,-0.00001053,0 .00001331,-0.00005101,0.00007210,0.00227801,-0.00384107,-0.04580290,0. 02529307,0.03620281\\-0.00000286,0.00000027,0.00000387,-0.00000251,-0. 00000098,0.00000199,-0.00000035,0.00000028,0.00000240,-0.00000196,0.00 000099,-0.00000014,0.00000134,-0.00000617,-0.00000257,-0.00000105,-0.0 0000357,-0.00000002,0.00000235,0.00000159,0.00000262,-0.00000386,0.000 00047,0.00000363,-0.00000384,0.00000017,0.00000193,-0.00000429,0.00000 031,0.00000174,0.00000115,0.00000175,0.00000088,-0.00000180,0.00000517 ,0.00000380,-0.00000029,-0.00000246,-0.00000064,0.00000167,0.00000071, 0.00000042,0.00000212,-0.00000082,0.00000035,0.00000133,0.00000011,-0. 00000230,0.00000125,-0.00000053,-0.00000263,0.00000087,0.00000143,-0.0 0000083,0.00000037,0.00000168,-0.00000287,0.00000081,-0.00000009,-0.00 000383,0.00000212,-0.00000021,-0.00000251,0.00000132,0.00000040,-0.000 00485,0.00000235,-0.00000033,-0.00000252,0.00000237,0.00000006,-0.0000 0013,0.00000140,-0.00000024,0.00000222\\\@ The archive entry for this job was punched. We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 3 hours 41 minutes 48.1 seconds. Elapsed time: 0 days 0 hours 13 minutes 56.2 seconds. File lengths (MBytes): RWF= 663 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 13:33:37 2025.