Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262037/Gau-184591.inp" -scrdir="/scratch/webmo-1704971/262037/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 184592. 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 18-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------------- C9H10O3 brominated 4′-methoxyphenylacetic acid C1 3 ----------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 Br 6 B8 7 A7 2 D6 0 O 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 H 11 B11 10 A10 5 D9 0 H 11 B12 10 A11 5 D10 0 H 11 B13 10 A12 5 D11 0 H 4 B14 5 A13 6 D12 0 H 3 B15 4 A14 5 D13 0 C 1 B16 2 A15 3 D14 0 O 17 B17 1 A16 2 D15 0 H 18 B18 17 A17 1 D16 0 O 17 B19 1 A18 2 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.50593 B2 1.38919 B3 1.39472 B4 1.3927 B5 1.3982 B6 1.39891 B7 1.08407 B8 1.0828 B9 1.36443 B10 1.4197 B11 1.08792 B12 1.09432 B13 1.09442 B14 1.08084 B15 1.0849 B16 1.51746 B17 1.3592 B18 0.97014 B19 1.20166 B20 1.09603 B21 1.09205 A1 120.82595 A2 121.72959 A3 119.47503 A4 119.45758 A5 117.92419 A6 119.70986 A7 121.14857 A8 124.70233 A9 118.31998 A10 105.90756 A11 111.36363 A12 111.39089 A13 121.21934 A14 118.62181 A15 114.88953 A16 110.65873 A17 106.70525 A18 126.98712 A19 111.16181 A20 111.18632 D1 179.91087 D2 -0.00129 D3 -0.07668 D4 0.04818 D5 -179.56192 D6 -179.93095 D7 -179.89492 D8 -0.72656 D9 -179.60302 D10 -60.83905 D11 61.64172 D12 179.8451 D13 179.94659 D14 106.54121 D15 -168.83002 D16 -178.28717 D17 12.3171 D18 -133.12136 D19 -15.94578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5059 estimate D2E/DX2 ! ! R2 R(1,17) 1.5175 estimate D2E/DX2 ! ! R3 R(1,21) 1.096 estimate D2E/DX2 ! ! R4 R(1,22) 1.092 estimate D2E/DX2 ! ! R5 R(2,3) 1.3892 estimate D2E/DX2 ! ! R6 R(2,7) 1.3989 estimate D2E/DX2 ! ! R7 R(3,4) 1.3947 estimate D2E/DX2 ! ! R8 R(3,16) 1.0849 estimate D2E/DX2 ! ! R9 R(4,5) 1.3927 estimate D2E/DX2 ! ! R10 R(4,15) 1.0808 estimate D2E/DX2 ! ! R11 R(5,6) 1.3982 estimate D2E/DX2 ! ! R12 R(5,9) 2.1401 estimate D2E/DX2 ! ! R13 R(5,10) 1.3644 estimate D2E/DX2 ! ! R14 R(6,7) 1.3824 estimate D2E/DX2 ! ! R15 R(6,9) 1.0828 estimate D2E/DX2 ! ! R16 R(7,8) 1.0841 estimate D2E/DX2 ! ! R17 R(7,9) 2.1523 estimate D2E/DX2 ! ! R18 R(10,11) 1.4197 estimate D2E/DX2 ! ! R19 R(11,12) 1.0879 estimate D2E/DX2 ! ! R20 R(11,13) 1.0943 estimate D2E/DX2 ! ! R21 R(11,14) 1.0944 estimate D2E/DX2 ! ! R22 R(17,18) 1.3592 estimate D2E/DX2 ! ! R23 R(17,20) 1.2017 estimate D2E/DX2 ! ! R24 R(18,19) 0.9701 estimate D2E/DX2 ! ! A1 A(2,1,17) 114.8895 estimate D2E/DX2 ! ! A2 A(2,1,21) 111.1618 estimate D2E/DX2 ! ! A3 A(2,1,22) 111.1863 estimate D2E/DX2 ! ! A4 A(17,1,21) 105.9827 estimate D2E/DX2 ! ! A5 A(17,1,22) 107.589 estimate D2E/DX2 ! ! A6 A(21,1,22) 105.4659 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.826 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.2497 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.9242 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.7296 estimate D2E/DX2 ! ! A11 A(2,3,16) 119.6486 estimate D2E/DX2 ! ! A12 A(4,3,16) 118.6218 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.475 estimate D2E/DX2 ! ! A14 A(3,4,15) 119.3056 estimate D2E/DX2 ! ! A15 A(5,4,15) 121.2193 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.4576 estimate D2E/DX2 ! ! A17 A(4,5,9) 145.8136 estimate D2E/DX2 ! ! A18 A(4,5,10) 124.7023 estimate D2E/DX2 ! ! A19 A(6,5,10) 115.8399 estimate D2E/DX2 ! ! A20 A(9,5,10) 89.484 estimate D2E/DX2 ! ! A21 A(5,6,7) 120.1853 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.2282 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.7099 estimate D2E/DX2 ! ! A24 A(2,7,9) 146.7317 estimate D2E/DX2 ! ! A25 A(6,7,8) 119.0604 estimate D2E/DX2 ! ! A26 A(8,7,9) 93.5573 estimate D2E/DX2 ! ! A27 A(5,9,7) 68.3258 estimate D2E/DX2 ! ! A28 A(5,10,11) 118.32 estimate D2E/DX2 ! ! A29 A(10,11,12) 105.9076 estimate D2E/DX2 ! ! A30 A(10,11,13) 111.3636 estimate D2E/DX2 ! ! A31 A(10,11,14) 111.3909 estimate D2E/DX2 ! ! A32 A(12,11,13) 109.3374 estimate D2E/DX2 ! ! A33 A(12,11,14) 109.3179 estimate D2E/DX2 ! ! A34 A(13,11,14) 109.4388 estimate D2E/DX2 ! ! A35 A(1,17,18) 110.6587 estimate D2E/DX2 ! ! A36 A(1,17,20) 126.9871 estimate D2E/DX2 ! ! A37 A(18,17,20) 122.344 estimate D2E/DX2 ! ! A38 A(17,18,19) 106.7053 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 106.5412 estimate D2E/DX2 ! ! D2 D(17,1,2,7) -73.6007 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -133.1214 estimate D2E/DX2 ! ! D4 D(21,1,2,7) 46.7367 estimate D2E/DX2 ! ! D5 D(22,1,2,3) -15.9458 estimate D2E/DX2 ! ! D6 D(22,1,2,7) 163.9123 estimate D2E/DX2 ! ! D7 D(2,1,17,18) -168.83 estimate D2E/DX2 ! ! D8 D(2,1,17,20) 12.3171 estimate D2E/DX2 ! ! D9 D(21,1,17,18) 68.0185 estimate D2E/DX2 ! ! D10 D(21,1,17,20) -110.8344 estimate D2E/DX2 ! ! D11 D(22,1,17,18) -44.426 estimate D2E/DX2 ! ! D12 D(22,1,17,20) 136.7211 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 179.9109 estimate D2E/DX2 ! ! D14 D(1,2,3,16) -0.0365 estimate D2E/DX2 ! ! D15 D(7,2,3,4) 0.0482 estimate D2E/DX2 ! ! D16 D(7,2,3,16) -179.8992 estimate D2E/DX2 ! ! D17 D(1,2,7,6) -179.8792 estimate D2E/DX2 ! ! D18 D(1,2,7,8) 0.576 estimate D2E/DX2 ! ! D19 D(1,2,7,9) -179.9334 estimate D2E/DX2 ! ! D20 D(3,2,7,6) -0.0172 estimate D2E/DX2 ! ! D21 D(3,2,7,8) -179.5619 estimate D2E/DX2 ! ! D22 D(3,2,7,9) -0.0714 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -0.0013 estimate D2E/DX2 ! ! D24 D(2,3,4,15) -179.9246 estimate D2E/DX2 ! ! D25 D(16,3,4,5) 179.9466 estimate D2E/DX2 ! ! D26 D(16,3,4,15) 0.0233 estimate D2E/DX2 ! ! D27 D(3,4,5,6) -0.0767 estimate D2E/DX2 ! ! D28 D(3,4,5,9) -0.0618 estimate D2E/DX2 ! ! D29 D(3,4,5,10) -179.8949 estimate D2E/DX2 ! ! D30 D(15,4,5,6) 179.8451 estimate D2E/DX2 ! ! D31 D(15,4,5,9) 179.86 estimate D2E/DX2 ! ! D32 D(15,4,5,10) 0.0269 estimate D2E/DX2 ! ! D33 D(4,5,6,7) 0.1074 estimate D2E/DX2 ! ! D34 D(10,5,6,7) 179.9414 estimate D2E/DX2 ! ! D35 D(4,5,9,7) 0.0462 estimate D2E/DX2 ! ! D36 D(10,5,9,7) 179.909 estimate D2E/DX2 ! ! D37 D(4,5,10,11) -0.7266 estimate D2E/DX2 ! ! D38 D(6,5,10,11) 179.4493 estimate D2E/DX2 ! ! D39 D(9,5,10,11) 179.3672 estimate D2E/DX2 ! ! D40 D(5,6,7,2) -0.0604 estimate D2E/DX2 ! ! D41 D(5,6,7,8) 179.4872 estimate D2E/DX2 ! ! D42 D(2,7,9,5) 0.0289 estimate D2E/DX2 ! ! D43 D(8,7,9,5) 179.5856 estimate D2E/DX2 ! ! D44 D(5,10,11,12) -179.603 estimate D2E/DX2 ! ! D45 D(5,10,11,13) -60.8391 estimate D2E/DX2 ! ! D46 D(5,10,11,14) 61.6417 estimate D2E/DX2 ! ! D47 D(1,17,18,19) -178.2872 estimate D2E/DX2 ! ! D48 D(20,17,18,19) 0.6283 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.505925 3 6 0 1.192934 0.000000 2.217789 4 6 0 1.214931 0.001845 3.612337 5 6 0 0.013449 0.003771 4.316640 6 6 0 -1.195422 0.005453 3.614082 7 6 0 -1.195945 0.002962 2.231637 8 1 0 -2.143721 -0.004156 1.705439 9 35 0 -2.121899 0.006627 4.174518 10 8 0 -0.089414 0.007731 5.677179 11 6 0 1.105932 -0.005753 6.443015 12 1 0 0.792592 -0.007030 7.484836 13 1 0 1.698266 -0.903599 6.241670 14 1 0 1.714332 0.883053 6.249021 15 1 0 2.165670 0.003015 4.126440 16 1 0 2.136944 -0.000600 1.683140 17 6 0 -0.391902 -1.319552 -0.638653 18 8 0 -0.130061 -1.303291 -1.972298 19 1 0 -0.425631 -2.157372 -2.324953 20 8 0 -0.887265 -2.268272 -0.092265 21 1 0 -0.698665 0.746051 -0.395670 22 1 0 0.979056 0.279738 -0.394668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505925 0.000000 3 C 2.518269 1.389187 0.000000 4 C 3.811173 2.431673 1.394723 0.000000 5 C 4.316663 2.810750 2.407566 1.392697 0.000000 6 C 3.806659 2.423507 2.766569 2.410356 1.398199 7 C 2.531896 1.398911 2.388921 2.778247 2.410368 8 H 2.739358 2.152990 3.375765 3.862232 3.387007 9 Br 4.682852 3.409383 3.849279 3.383859 2.140074 10 O 5.677889 4.172220 3.689425 2.442319 1.364428 11 C 6.537244 5.059444 4.226126 2.832786 2.390624 12 H 7.526688 6.031221 5.282245 3.895472 3.262614 13 H 6.531389 5.111544 4.154933 2.822558 2.714345 14 H 6.539800 5.120125 4.159624 2.824541 2.720338 15 H 4.660219 3.399593 2.142235 1.080837 2.160609 16 H 2.720201 2.144280 1.084899 2.138204 3.382983 17 C 1.517459 2.548336 3.523093 4.732749 5.144941 18 O 2.367582 3.716655 4.583200 5.890717 6.424932 19 H 3.200128 4.417130 5.283040 6.527256 6.998149 20 O 2.437378 2.913162 3.848199 4.826669 5.041023 21 H 1.096029 2.158886 3.311330 4.503311 4.823272 22 H 1.092047 2.156168 2.636082 4.023550 4.817155 6 7 8 9 10 6 C 0.000000 7 C 1.382448 0.000000 8 H 2.131263 1.084073 0.000000 9 Br 1.082798 2.152253 2.469199 0.000000 10 O 2.340861 3.618867 4.471581 2.527644 0.000000 11 C 3.646810 4.799419 5.744987 3.945266 1.419697 12 H 4.351448 5.616982 6.482544 4.410516 2.011412 13 H 4.012982 5.027791 6.012258 4.437937 2.084459 14 H 4.022407 5.038219 6.026264 4.448410 2.084873 15 H 3.399920 3.858852 4.942889 4.287840 2.736827 16 H 3.851394 3.377723 4.280725 4.934042 4.572646 17 C 4.526260 3.260995 3.208412 5.283773 6.460876 18 O 5.835704 4.529401 4.389571 6.592925 7.761117 19 H 6.367300 5.101268 4.881827 7.057148 8.296676 20 O 4.359104 3.264094 3.152244 4.990484 6.253258 21 H 4.107720 2.775285 2.658131 4.843446 6.147829 22 H 4.568770 3.421215 3.773962 5.528832 6.171138 11 12 13 14 15 11 C 0.000000 12 H 1.087922 0.000000 13 H 1.094315 1.780321 0.000000 14 H 1.094423 1.780194 1.786739 0.000000 15 H 2.547477 3.628260 2.348321 2.341693 0.000000 16 H 4.870259 5.955418 4.667766 4.669766 2.443472 17 C 7.356602 8.313652 7.202823 7.531782 5.567447 18 O 8.603999 9.590046 8.424477 8.704711 6.646159 19 H 9.157096 10.116323 8.914590 9.345408 7.280287 20 O 7.197341 8.083786 6.976105 7.543943 5.681253 21 H 7.112622 8.055641 7.247131 7.070590 5.404257 22 H 6.844817 7.886926 6.779272 6.711425 4.682419 16 17 18 19 20 16 H 0.000000 17 C 3.677692 0.000000 18 O 4.494280 1.359204 0.000000 19 H 5.223338 1.883265 0.970144 0.000000 20 O 4.176152 1.201664 2.244788 2.282608 0.000000 21 H 3.594387 2.102346 2.647428 3.496648 3.035420 22 H 2.395116 2.120561 2.495003 3.411546 3.172847 21 22 21 H 0.000000 22 H 1.741321 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.691611 0.481966 -0.836218 2 6 0 1.217202 0.547993 -0.536933 3 6 0 0.580068 1.770208 -0.363459 4 6 0 -0.784555 1.853379 -0.087526 5 6 0 -1.534757 0.684792 0.018331 6 6 0 -0.907864 -0.552864 -0.155368 7 6 0 0.446113 -0.614090 -0.427688 8 1 0 0.915167 -1.583661 -0.550713 9 35 0 -1.503270 -1.453227 -0.069991 10 8 0 -2.872762 0.641891 0.282084 11 6 0 -3.559959 1.868392 0.479559 12 1 0 -4.595440 1.601192 0.679454 13 1 0 -3.156028 2.418410 1.335039 14 1 0 -3.514820 2.499503 -0.413426 15 1 0 -1.240445 2.825162 0.039002 16 1 0 1.150992 2.689227 -0.443804 17 6 0 3.557511 0.014890 0.319090 18 8 0 4.873170 0.218422 0.045137 19 1 0 5.372079 -0.123075 0.803853 20 8 0 3.184840 -0.490088 1.343839 21 1 0 2.896807 -0.205886 -1.664489 22 1 0 3.071947 1.452269 -1.162446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2391770 0.3445858 0.2874668 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1167.8546825817 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 1.80D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 9.43D-07 NBFU= 430 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3147.17149327 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 1.9995 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82729 -62.50711 -56.32133 -56.32132 -56.31977 Alpha occ. eigenvalues -- -19.17746 -19.17191 -19.12088 -10.31242 -10.26895 Alpha occ. eigenvalues -- -10.23669 -10.22850 -10.19568 -10.18121 -10.17642 Alpha occ. eigenvalues -- -10.16070 -10.16044 -8.75981 -6.60611 -6.57311 Alpha occ. eigenvalues -- -6.56842 -2.73119 -2.70492 -2.70162 -2.67815 Alpha occ. eigenvalues -- -2.67812 -1.11772 -1.10752 -1.05897 -1.02949 Alpha occ. eigenvalues -- -0.84892 -0.79806 -0.76670 -0.72556 -0.69098 Alpha occ. eigenvalues -- -0.66671 -0.61928 -0.57276 -0.55884 -0.54613 Alpha occ. eigenvalues -- -0.53159 -0.50279 -0.49324 -0.48259 -0.47908 Alpha occ. eigenvalues -- -0.47432 -0.45217 -0.44666 -0.42939 -0.41235 Alpha occ. eigenvalues -- -0.40370 -0.38575 -0.37032 -0.36181 -0.34112 Alpha occ. eigenvalues -- -0.33511 -0.32491 -0.29030 -0.24272 -0.23654 Alpha occ. eigenvalues -- -0.18300 Alpha virt. eigenvalues -- -0.03363 -0.01274 -0.00664 -0.00358 0.00037 Alpha virt. eigenvalues -- 0.01138 0.01742 0.02860 0.03426 0.03839 Alpha virt. eigenvalues -- 0.04331 0.05205 0.05585 0.06064 0.06725 Alpha virt. eigenvalues -- 0.07165 0.07930 0.08344 0.08943 0.09621 Alpha virt. eigenvalues -- 0.10127 0.10972 0.11734 0.12258 0.12432 Alpha virt. eigenvalues -- 0.13001 0.13440 0.13721 0.14719 0.15373 Alpha virt. eigenvalues -- 0.15693 0.16013 0.16125 0.16975 0.17108 Alpha virt. eigenvalues -- 0.17517 0.17942 0.18957 0.19498 0.19608 Alpha virt. eigenvalues -- 0.20344 0.21028 0.21095 0.21245 0.21804 Alpha virt. eigenvalues -- 0.22262 0.22543 0.23175 0.23711 0.24465 Alpha virt. eigenvalues -- 0.25007 0.25475 0.25991 0.26309 0.27184 Alpha virt. eigenvalues -- 0.27289 0.28275 0.28565 0.28782 0.29030 Alpha virt. eigenvalues -- 0.30499 0.31332 0.31966 0.32371 0.33120 Alpha virt. eigenvalues -- 0.33697 0.34474 0.34687 0.35037 0.35877 Alpha virt. eigenvalues -- 0.36947 0.37792 0.38378 0.39881 0.40814 Alpha virt. eigenvalues -- 0.42695 0.44499 0.46192 0.46925 0.48155 Alpha virt. eigenvalues -- 0.48616 0.49384 0.50179 0.50996 0.52459 Alpha virt. eigenvalues -- 0.53142 0.53802 0.54253 0.54550 0.54848 Alpha virt. eigenvalues -- 0.55490 0.56058 0.56305 0.57939 0.58311 Alpha virt. eigenvalues -- 0.59220 0.60450 0.60867 0.61048 0.62352 Alpha virt. eigenvalues -- 0.62877 0.64256 0.65086 0.65729 0.66938 Alpha virt. eigenvalues -- 0.67159 0.67638 0.68285 0.68642 0.69580 Alpha virt. eigenvalues -- 0.70227 0.72070 0.72323 0.73094 0.73876 Alpha virt. eigenvalues -- 0.74223 0.76681 0.77276 0.77897 0.79753 Alpha virt. eigenvalues -- 0.80173 0.82480 0.83334 0.83788 0.84870 Alpha virt. eigenvalues -- 0.85645 0.86046 0.87020 0.89041 0.90124 Alpha virt. eigenvalues -- 0.91480 0.93703 0.94679 0.95982 0.97678 Alpha virt. eigenvalues -- 0.99047 1.00563 1.01362 1.02572 1.03716 Alpha virt. eigenvalues -- 1.04998 1.06049 1.06444 1.07514 1.09085 Alpha virt. eigenvalues -- 1.10389 1.11816 1.13277 1.14873 1.15507 Alpha virt. eigenvalues -- 1.17106 1.18004 1.19328 1.20419 1.21122 Alpha virt. eigenvalues -- 1.22184 1.22816 1.24837 1.25380 1.25737 Alpha virt. eigenvalues -- 1.27781 1.28463 1.30375 1.30922 1.32558 Alpha virt. eigenvalues -- 1.33278 1.35460 1.37342 1.38349 1.39047 Alpha virt. eigenvalues -- 1.40053 1.42070 1.43159 1.45333 1.47089 Alpha virt. eigenvalues -- 1.48774 1.51590 1.53182 1.54466 1.56227 Alpha virt. eigenvalues -- 1.56925 1.59889 1.60856 1.63037 1.63662 Alpha virt. eigenvalues -- 1.65556 1.67265 1.71803 1.72504 1.73021 Alpha virt. eigenvalues -- 1.74540 1.75374 1.77951 1.84081 1.84644 Alpha virt. eigenvalues -- 1.86119 1.86536 1.87131 1.90835 1.91695 Alpha virt. eigenvalues -- 1.95735 1.98024 2.00021 2.01143 2.01491 Alpha virt. eigenvalues -- 2.03848 2.04970 2.11598 2.13074 2.15843 Alpha virt. eigenvalues -- 2.16175 2.19251 2.19717 2.20446 2.22552 Alpha virt. eigenvalues -- 2.28980 2.30810 2.31417 2.32145 2.33392 Alpha virt. eigenvalues -- 2.36471 2.36966 2.38320 2.38919 2.42192 Alpha virt. eigenvalues -- 2.42414 2.49533 2.50778 2.52970 2.57391 Alpha virt. eigenvalues -- 2.60522 2.62131 2.63094 2.65100 2.68699 Alpha virt. eigenvalues -- 2.68747 2.71862 2.72268 2.76511 2.79025 Alpha virt. eigenvalues -- 2.82288 2.82985 2.85478 2.87750 2.89262 Alpha virt. eigenvalues -- 2.90523 2.92330 2.93278 2.95283 2.98561 Alpha virt. eigenvalues -- 2.99126 3.01065 3.06323 3.07807 3.10189 Alpha virt. eigenvalues -- 3.11852 3.13986 3.15308 3.18548 3.20966 Alpha virt. eigenvalues -- 3.23932 3.24439 3.27508 3.27667 3.30561 Alpha virt. eigenvalues -- 3.31885 3.33185 3.36332 3.36605 3.38497 Alpha virt. eigenvalues -- 3.40786 3.42034 3.42861 3.44165 3.45490 Alpha virt. eigenvalues -- 3.46531 3.48432 3.51892 3.53271 3.54746 Alpha virt. eigenvalues -- 3.55164 3.56027 3.58378 3.59593 3.60749 Alpha virt. eigenvalues -- 3.62262 3.62340 3.64830 3.65116 3.67471 Alpha virt. eigenvalues -- 3.69399 3.70943 3.72848 3.76943 3.77932 Alpha virt. eigenvalues -- 3.81287 3.84051 3.84638 3.88441 3.93847 Alpha virt. eigenvalues -- 3.95409 3.95918 3.99027 4.02636 4.07860 Alpha virt. eigenvalues -- 4.13516 4.15897 4.16208 4.16902 4.22171 Alpha virt. eigenvalues -- 4.26314 4.29748 4.36523 4.48976 4.60349 Alpha virt. eigenvalues -- 4.69910 4.85690 4.96317 4.98840 5.02598 Alpha virt. eigenvalues -- 5.07085 5.24376 5.28772 5.46751 5.51067 Alpha virt. eigenvalues -- 5.76539 5.91528 6.11782 6.22684 6.35490 Alpha virt. eigenvalues -- 6.42541 6.52423 6.76269 6.78224 6.81178 Alpha virt. eigenvalues -- 6.85489 6.95729 6.98140 7.00019 7.03253 Alpha virt. eigenvalues -- 7.09126 7.09995 7.13090 7.22225 7.29568 Alpha virt. eigenvalues -- 7.35615 7.42202 7.47816 7.56228 7.61298 Alpha virt. eigenvalues -- 7.98615 8.45276 23.78525 23.95212 24.00149 Alpha virt. eigenvalues -- 24.04899 24.07688 24.13013 24.23981 24.27468 Alpha virt. eigenvalues -- 24.50109 48.48702 49.92606 50.00406 50.05648 Alpha virt. eigenvalues -- 289.87052 290.21788 290.856091021.49620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.937915 -1.313943 -0.432581 0.046230 -0.158789 0.264902 2 C -1.313943 8.214345 0.668737 -0.189612 -0.545798 -1.229249 3 C -0.432581 0.668737 9.048553 -0.663004 -0.783818 0.391914 4 C 0.046230 -0.189612 -0.663004 8.540738 0.509159 -2.660944 5 C -0.158789 -0.545798 -0.783818 0.509159 8.657362 -0.675720 6 C 0.264902 -1.229249 0.391914 -2.660944 -0.675720 10.651567 7 C 0.270179 -0.302395 -1.920689 0.040813 -1.072730 0.772391 8 H 0.004137 0.059574 0.021495 -0.002395 -0.037190 -0.166043 9 Br 0.004079 0.162028 0.032659 -0.002997 -0.211984 -0.814348 10 O -0.005865 -0.005092 0.011199 0.164808 0.428321 -0.611007 11 C -0.006041 -0.003283 0.010210 -0.217253 -0.092588 0.148735 12 H 0.000059 0.000097 -0.004898 -0.022429 0.010040 0.032214 13 H -0.000385 -0.000706 0.021195 0.022594 -0.033648 -0.010225 14 H 0.000248 0.001045 0.012540 0.033538 -0.027651 -0.015831 15 H 0.008753 0.074139 -0.036866 0.473276 -0.120582 -0.052394 16 H -0.029849 -0.011132 0.326652 0.009475 0.011307 -0.011023 17 C -0.019576 -0.017225 0.000388 -0.013059 0.019724 -0.026799 18 O -0.063357 0.058733 0.000860 0.000054 -0.001949 -0.006259 19 H -0.005165 -0.014371 0.001067 0.000513 0.000172 0.000932 20 O -0.052695 0.141196 0.037029 -0.003865 -0.016938 -0.035592 21 H 0.447574 -0.050333 -0.065008 -0.001385 0.000246 0.011258 22 H 0.461347 -0.184341 0.047499 0.017198 0.002443 0.001744 7 8 9 10 11 12 1 C 0.270179 0.004137 0.004079 -0.005865 -0.006041 0.000059 2 C -0.302395 0.059574 0.162028 -0.005092 -0.003283 0.000097 3 C -1.920689 0.021495 0.032659 0.011199 0.010210 -0.004898 4 C 0.040813 -0.002395 -0.002997 0.164808 -0.217253 -0.022429 5 C -1.072730 -0.037190 -0.211984 0.428321 -0.092588 0.010040 6 C 0.772391 -0.166043 -0.814348 -0.611007 0.148735 0.032214 7 C 8.034648 0.441943 -0.220420 -0.021754 0.020748 0.004252 8 H 0.441943 0.558923 0.026994 0.000267 0.000256 -0.000001 9 Br -0.220420 0.026994 35.744553 -0.064677 -0.009063 0.000934 10 O -0.021754 0.000267 -0.064677 8.480532 0.208048 -0.057716 11 C 0.020748 0.000256 -0.009063 0.208048 4.843128 0.406404 12 H 0.004252 -0.000001 0.000934 -0.057716 0.406404 0.545683 13 H -0.003829 -0.000002 -0.002318 -0.032134 0.414927 -0.028359 14 H -0.006568 -0.000002 -0.001537 -0.034238 0.411540 -0.028491 15 H 0.001568 0.000085 -0.004461 -0.010911 -0.001891 0.000154 16 H 0.032222 -0.000448 -0.000717 -0.000575 0.000649 -0.000001 17 C 0.054826 0.002128 -0.000344 -0.000484 -0.000688 -0.000001 18 O -0.039124 -0.000245 -0.000238 0.000001 0.000001 -0.000000 19 H 0.005208 0.000010 0.000092 -0.000000 -0.000000 0.000000 20 O -0.066481 -0.002511 0.001890 0.000025 -0.000084 -0.000000 21 H 0.060759 0.002093 0.000338 -0.000011 0.000000 0.000000 22 H -0.018172 -0.000001 0.000311 -0.000007 -0.000032 -0.000000 13 14 15 16 17 18 1 C -0.000385 0.000248 0.008753 -0.029849 -0.019576 -0.063357 2 C -0.000706 0.001045 0.074139 -0.011132 -0.017225 0.058733 3 C 0.021195 0.012540 -0.036866 0.326652 0.000388 0.000860 4 C 0.022594 0.033538 0.473276 0.009475 -0.013059 0.000054 5 C -0.033648 -0.027651 -0.120582 0.011307 0.019724 -0.001949 6 C -0.010225 -0.015831 -0.052394 -0.011023 -0.026799 -0.006259 7 C -0.003829 -0.006568 0.001568 0.032222 0.054826 -0.039124 8 H -0.000002 -0.000002 0.000085 -0.000448 0.002128 -0.000245 9 Br -0.002318 -0.001537 -0.004461 -0.000717 -0.000344 -0.000238 10 O -0.032134 -0.034238 -0.010911 -0.000575 -0.000484 0.000001 11 C 0.414927 0.411540 -0.001891 0.000649 -0.000688 0.000001 12 H -0.028359 -0.028491 0.000154 -0.000001 -0.000001 -0.000000 13 H 0.561092 -0.048165 -0.000614 0.000047 0.000010 -0.000000 14 H -0.048165 0.566249 -0.000588 0.000050 -0.000012 0.000000 15 H -0.000614 -0.000588 0.594534 -0.006459 0.000654 -0.000002 16 H 0.000047 0.000050 -0.006459 0.605398 0.001264 -0.000174 17 C 0.000010 -0.000012 0.000654 0.001264 4.976999 0.278189 18 O -0.000000 0.000000 -0.000002 -0.000174 0.278189 8.015685 19 H 0.000000 -0.000000 0.000000 0.000015 0.000030 0.253106 20 O -0.000001 0.000000 -0.000002 0.000163 0.422360 -0.097812 21 H -0.000000 0.000001 0.000026 0.000219 -0.074756 0.000432 22 H -0.000000 0.000001 -0.000046 0.005711 0.014236 -0.000742 19 20 21 22 1 C -0.005165 -0.052695 0.447574 0.461347 2 C -0.014371 0.141196 -0.050333 -0.184341 3 C 0.001067 0.037029 -0.065008 0.047499 4 C 0.000513 -0.003865 -0.001385 0.017198 5 C 0.000172 -0.016938 0.000246 0.002443 6 C 0.000932 -0.035592 0.011258 0.001744 7 C 0.005208 -0.066481 0.060759 -0.018172 8 H 0.000010 -0.002511 0.002093 -0.000001 9 Br 0.000092 0.001890 0.000338 0.000311 10 O -0.000000 0.000025 -0.000011 -0.000007 11 C -0.000000 -0.000084 0.000000 -0.000032 12 H 0.000000 -0.000000 0.000000 -0.000000 13 H 0.000000 -0.000001 -0.000000 -0.000000 14 H -0.000000 0.000000 0.000001 0.000001 15 H 0.000000 -0.000002 0.000026 -0.000046 16 H 0.000015 0.000163 0.000219 0.005711 17 C 0.000030 0.422360 -0.074756 0.014236 18 O 0.253106 -0.097812 0.000432 -0.000742 19 H 0.437892 0.028478 -0.000555 0.000365 20 O 0.028478 8.089328 -0.004897 0.000277 21 H -0.000555 -0.004897 0.549836 -0.029422 22 H 0.000365 0.000277 -0.029422 0.546334 Mulliken charges: 1 1 C -0.357177 2 C 0.487586 3 C -0.725133 4 C -0.081454 5 C 0.140610 6 C 0.039778 7 C -0.067396 8 H 0.090930 9 Br 0.359227 10 O -0.448731 11 C -0.133724 12 H 0.142058 13 H 0.140523 14 H 0.137869 15 H 0.081625 16 H 0.067207 17 C 0.382136 18 O -0.397159 19 H 0.292210 20 O -0.439867 21 H 0.153586 22 H 0.135297 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068294 2 C 0.487586 3 C -0.657926 4 C 0.000171 5 C 0.140610 6 C 0.039778 7 C 0.023535 9 Br 0.359227 10 O -0.448731 11 C 0.286726 17 C 0.382136 18 O -0.104949 20 O -0.439867 Electronic spatial extent (au): = 3605.6805 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5180 Y= 1.9405 Z= -0.9610 Tot= 2.2265 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.3146 YY= -83.3133 ZZ= -90.3144 XY= -7.1180 XZ= -2.2809 YZ= 2.5595 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6662 YY= -0.3325 ZZ= -7.3336 XY= -7.1180 XZ= -2.2809 YZ= 2.5595 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.4105 YYY= -31.9646 ZZZ= 1.1722 XYY= -21.5331 XXY= 2.8376 XXZ= 22.1836 XZZ= -16.7745 YZZ= -16.9880 YYZ= 2.1758 XYZ= -0.2314 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2804.0882 YYYY= -842.5563 ZZZZ= -254.9264 XXXY= -91.7155 XXXZ= 153.4867 YYYX= 31.8361 YYYZ= 5.7920 ZZZX= 0.1697 ZZZY= 11.7268 XXYY= -648.3839 XXZZ= -583.5861 YYZZ= -191.1146 XXYZ= 21.2885 YYXZ= -8.3802 ZZXY= 23.3429 N-N= 1.167854682582D+03 E-N=-9.831655573257D+03 KE= 3.148852363744D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000673341 -0.000086905 -0.000437915 2 6 -0.010046338 -0.000325029 0.003509845 3 6 0.011792729 0.000054905 -0.006757003 4 6 -0.009492952 -0.000051880 0.006314983 5 6 0.123557609 -0.000106057 -0.025419556 6 6 2.466385097 -0.003634311 -1.486432377 7 6 0.081289195 0.001211129 -0.086395624 8 1 -0.002023796 -0.000280913 0.005913920 9 35 -2.656729219 0.003347053 1.595012682 10 8 -0.005476823 0.000005833 -0.004375205 11 6 0.001221692 -0.000022259 -0.000386781 12 1 -0.000655269 0.000010851 -0.000295488 13 1 -0.000559944 0.000286251 -0.000622443 14 1 -0.000569368 -0.000277171 -0.000624854 15 1 0.001164748 -0.000017398 -0.000108939 16 1 -0.000409655 0.000020636 0.000177410 17 6 0.000051765 0.000263896 0.000633279 18 8 0.000024888 0.000050209 0.000113491 19 1 0.000021558 -0.000004910 0.000062098 20 8 -0.000158337 -0.000426604 -0.000279601 21 1 -0.000167522 0.000027811 0.000247961 22 1 0.000106599 -0.000045139 0.000150117 ------------------------------------------------------------------- Cartesian Forces: Max 2.656729219 RMS 0.521148879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.751896713 RMS 0.218265433 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00535 0.00688 0.00926 0.01190 0.01431 Eigenvalues --- 0.01597 0.01773 0.01841 0.01975 0.02162 Eigenvalues --- 0.02173 0.02174 0.02199 0.02202 0.02231 Eigenvalues --- 0.04573 0.06288 0.10056 0.10383 0.10659 Eigenvalues --- 0.11829 0.13506 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20268 Eigenvalues --- 0.21968 0.22767 0.23892 0.24997 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.30230 0.30613 Eigenvalues --- 0.31764 0.34125 0.34307 0.34319 0.34577 Eigenvalues --- 0.35054 0.35409 0.35507 0.35893 0.42028 Eigenvalues --- 0.42506 0.45091 0.46196 0.46404 0.47024 Eigenvalues --- 0.52063 0.53109 0.53348 1.03991 5.50070 RFO step: Lambda=-8.46760088D-01 EMin= 5.35003123D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.01660175 RMS(Int)= 0.00097748 Iteration 2 RMS(Cart)= 0.00079920 RMS(Int)= 0.00019169 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00019169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84579 -0.00049 0.00000 -0.00032 -0.00032 2.84546 R2 2.86758 -0.00011 0.00000 -0.00007 -0.00007 2.86751 R3 2.07119 0.00004 0.00000 0.00002 0.00002 2.07122 R4 2.06367 0.00003 0.00000 0.00002 0.00002 2.06369 R5 2.62518 0.01762 0.00000 -0.00057 -0.00060 2.62459 R6 2.64356 -0.00403 0.00000 -0.00193 -0.00193 2.64163 R7 2.63564 0.01768 0.00000 -0.00071 -0.00074 2.63491 R8 2.05016 -0.00044 0.00000 -0.00028 -0.00028 2.04988 R9 2.63182 -0.00359 0.00000 -0.00233 -0.00234 2.62948 R10 2.04249 0.00097 0.00000 0.00062 0.00062 2.04310 R11 2.64221 -0.48198 0.00000 -0.02936 -0.02996 2.61225 R12 4.04415 0.69782 0.00000 0.13920 0.13963 4.18379 R13 2.57839 -0.00583 0.00000 -0.00327 -0.00327 2.57513 R14 2.61245 -0.50546 0.00000 -0.02734 -0.02794 2.58450 R15 2.04619 1.75190 0.00000 0.21255 0.21234 2.25853 R16 2.04860 -0.00110 0.00000 -0.00070 -0.00070 2.04790 R17 4.06717 0.70933 0.00000 0.13173 0.13219 4.19936 R18 2.68284 -0.00151 0.00000 -0.00091 -0.00091 2.68193 R19 2.05588 -0.00009 0.00000 -0.00006 -0.00006 2.05581 R20 2.06796 -0.00042 0.00000 -0.00027 -0.00027 2.06768 R21 2.06816 -0.00043 0.00000 -0.00028 -0.00028 2.06788 R22 2.56852 -0.00016 0.00000 -0.00009 -0.00009 2.56843 R23 2.27082 0.00027 0.00000 0.00011 0.00011 2.27093 R24 1.83331 -0.00002 0.00000 -0.00001 -0.00001 1.83329 A1 2.00520 -0.00016 0.00000 -0.00012 -0.00012 2.00508 A2 1.94014 -0.00013 0.00000 -0.00011 -0.00011 1.94003 A3 1.94057 -0.00007 0.00000 -0.00006 -0.00006 1.94050 A4 1.84975 0.00018 0.00000 0.00014 0.00014 1.84989 A5 1.87778 0.00009 0.00000 0.00007 0.00007 1.87785 A6 1.84073 0.00012 0.00000 0.00011 0.00011 1.84083 A7 2.10881 0.01100 0.00000 -0.00200 -0.00192 2.10689 A8 2.11621 0.01262 0.00000 -0.00087 -0.00079 2.11542 A9 2.05817 -0.02362 0.00000 0.00288 0.00271 2.06088 A10 2.12458 -0.01898 0.00000 -0.00715 -0.00736 2.11723 A11 2.08826 0.00944 0.00000 0.00354 0.00364 2.09190 A12 2.07034 0.00954 0.00000 0.00361 0.00372 2.07406 A13 2.08523 -0.02342 0.00000 0.00253 0.00235 2.08758 A14 2.08228 0.01105 0.00000 -0.00177 -0.00168 2.08060 A15 2.11568 0.01238 0.00000 -0.00076 -0.00067 2.11501 A16 2.08493 -0.23163 0.00000 -0.01167 -0.01140 2.07353 A17 2.54493 0.17767 0.00000 0.02474 0.02433 2.56926 A18 2.17647 0.02226 0.00000 -0.00137 -0.00132 2.17514 A19 2.02179 0.20937 0.00000 0.01304 0.01272 2.03451 A20 1.56179 -0.19994 0.00000 -0.02337 -0.02301 1.53878 A21 2.09763 0.52551 0.00000 0.02618 0.02619 2.12382 A22 2.11583 -0.22785 0.00000 -0.01276 -0.01250 2.10333 A23 2.08933 0.02224 0.00000 -0.00147 -0.00143 2.08790 A24 2.56095 0.17375 0.00000 0.02676 0.02638 2.58733 A25 2.07800 0.20561 0.00000 0.01423 0.01393 2.09192 A26 1.63288 -0.19598 0.00000 -0.02529 -0.02495 1.60793 A27 1.19251 -0.28540 0.00000 -0.04976 -0.04841 1.14410 A28 2.06507 -0.00392 0.00000 -0.00274 -0.00274 2.06234 A29 1.84844 -0.00058 0.00000 -0.00044 -0.00044 1.84800 A30 1.94366 -0.00080 0.00000 -0.00061 -0.00061 1.94305 A31 1.94414 -0.00081 0.00000 -0.00062 -0.00062 1.94352 A32 1.90830 0.00088 0.00000 0.00068 0.00068 1.90898 A33 1.90796 0.00088 0.00000 0.00067 0.00067 1.90863 A34 1.91007 0.00047 0.00000 0.00034 0.00034 1.91041 A35 1.93136 -0.00041 0.00000 -0.00028 -0.00028 1.93108 A36 2.21634 0.00072 0.00000 0.00050 0.00050 2.21685 A37 2.13531 -0.00031 0.00000 -0.00022 -0.00022 2.13509 A38 1.86236 -0.00009 0.00000 -0.00007 -0.00007 1.86229 D1 1.85949 -0.00006 0.00000 -0.00007 -0.00007 1.85942 D2 -1.28457 -0.00005 0.00000 -0.00002 -0.00002 -1.28460 D3 -2.32341 -0.00003 0.00000 -0.00005 -0.00005 -2.32346 D4 0.81571 -0.00002 0.00000 -0.00000 -0.00000 0.81571 D5 -0.27831 -0.00001 0.00000 -0.00003 -0.00003 -0.27833 D6 2.86081 0.00000 0.00000 0.00002 0.00002 2.86083 D7 -2.94664 0.00005 0.00000 0.00005 0.00005 -2.94659 D8 0.21497 0.00002 0.00000 0.00002 0.00002 0.21500 D9 1.18715 0.00018 0.00000 0.00015 0.00015 1.18730 D10 -1.93443 0.00015 0.00000 0.00013 0.00013 -1.93430 D11 -0.77538 -0.00008 0.00000 -0.00007 -0.00007 -0.77545 D12 2.38623 -0.00011 0.00000 -0.00009 -0.00009 2.38614 D13 3.14004 -0.00002 0.00000 0.00010 0.00010 3.14013 D14 -0.00064 0.00005 0.00000 0.00006 0.00006 -0.00057 D15 0.00084 -0.00008 0.00000 0.00005 0.00005 0.00089 D16 -3.13983 0.00000 0.00000 0.00002 0.00002 -3.13981 D17 -3.13948 -0.00014 0.00000 -0.00018 -0.00018 -3.13967 D18 0.01005 0.00003 0.00000 0.00008 0.00008 0.01014 D19 -3.14043 -0.00044 0.00000 -0.00021 -0.00021 -3.14064 D20 -0.00030 -0.00009 0.00000 -0.00014 -0.00014 -0.00044 D21 -3.13395 0.00009 0.00000 0.00013 0.00012 -3.13382 D22 -0.00125 -0.00038 0.00000 -0.00016 -0.00017 -0.00141 D23 -0.00002 0.00005 0.00000 -0.00000 -0.00000 -0.00002 D24 -3.14028 0.00011 0.00000 -0.00002 -0.00002 -3.14030 D25 3.14066 -0.00003 0.00000 0.00003 0.00003 3.14069 D26 0.00041 0.00004 0.00000 0.00001 0.00001 0.00042 D27 -0.00134 0.00032 0.00000 0.00004 0.00004 -0.00130 D28 -0.00108 -0.00004 0.00000 -0.00005 -0.00005 -0.00113 D29 -3.13976 0.00008 0.00000 -0.00003 -0.00002 -3.13978 D30 3.13889 0.00026 0.00000 0.00006 0.00006 3.13895 D31 3.13915 -0.00010 0.00000 -0.00003 -0.00003 3.13912 D32 0.00047 0.00001 0.00000 -0.00001 -0.00001 0.00046 D33 0.00187 0.00015 0.00000 -0.00010 -0.00010 0.00178 D34 3.14057 0.00013 0.00000 -0.00006 -0.00006 3.14051 D35 0.00081 -0.00007 0.00000 0.00001 0.00001 0.00082 D36 3.14000 -0.00013 0.00000 -0.00001 -0.00001 3.14000 D37 -0.01268 -0.00004 0.00000 0.00002 0.00002 -0.01266 D38 3.13198 0.00043 0.00000 -0.00000 -0.00001 3.13198 D39 3.13055 -0.00040 0.00000 -0.00002 -0.00002 3.13052 D40 -0.00105 -0.00025 0.00000 0.00015 0.00015 -0.00091 D41 3.13264 -0.00122 0.00000 -0.00019 -0.00019 3.13246 D42 0.00051 0.00045 0.00000 0.00012 0.00012 0.00063 D43 3.13436 0.00023 0.00000 -0.00012 -0.00013 3.13423 D44 -3.13466 -0.00000 0.00000 -0.00000 -0.00000 -3.13467 D45 -1.06184 0.00027 0.00000 0.00022 0.00022 -1.06163 D46 1.07585 -0.00027 0.00000 -0.00022 -0.00022 1.07563 D47 -3.11170 -0.00005 0.00000 -0.00004 -0.00004 -3.11174 D48 0.01097 -0.00001 0.00000 -0.00001 -0.00001 0.01096 Item Value Threshold Converged? Maximum Force 1.751897 0.000450 NO RMS Force 0.218265 0.000300 NO Maximum Displacement 0.143389 0.001800 NO RMS Displacement 0.016984 0.001200 NO Predicted change in Energy=-4.387241D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003155 0.000243 0.002615 2 6 0 0.004911 0.000208 1.508369 3 6 0 1.199764 -0.000066 2.216385 4 6 0 1.215803 0.001636 3.610624 5 6 0 0.014037 0.003684 4.311990 6 6 0 -1.171767 0.005545 3.601540 7 6 0 -1.189891 0.003352 2.234000 8 1 0 -2.136788 -0.003683 1.706984 9 35 0 -2.197777 0.007090 4.214494 10 8 0 -0.089512 0.007489 5.670744 11 6 0 1.107060 -0.006304 6.433762 12 1 0 0.795501 -0.007684 7.476083 13 1 0 1.698377 -0.904198 6.230439 14 1 0 1.714745 0.882430 6.238030 15 1 0 2.165494 0.002585 4.127345 16 1 0 2.143940 -0.000798 1.682332 17 6 0 -0.389688 -1.319277 -0.635435 18 8 0 -0.129266 -1.302834 -1.969307 19 1 0 -0.425287 -2.156853 -2.321711 20 8 0 -0.884582 -2.268218 -0.088873 21 1 0 -0.695884 0.746458 -0.392119 22 1 0 0.981837 0.279815 -0.393126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505755 0.000000 3 C 2.516476 1.388871 0.000000 4 C 3.806343 2.426054 1.394332 0.000000 5 C 4.309391 2.803639 2.407805 1.391460 0.000000 6 C 3.785859 2.401242 2.746424 2.387590 1.382344 7 C 2.530306 1.397892 2.389722 2.771724 2.401558 8 H 2.735735 2.150892 3.375215 3.855351 3.378189 9 Br 4.752271 3.489269 3.941545 3.466586 2.213965 10 O 5.668891 4.163452 3.687124 2.438847 1.362699 11 C 6.525205 5.047204 4.218400 2.825243 2.386779 12 H 7.515358 6.019860 5.275217 3.888254 3.259187 13 H 6.517483 5.097424 4.144720 2.813689 2.709556 14 H 6.525963 5.106031 4.149414 2.815671 2.715554 15 H 4.657157 3.395168 2.141124 1.081164 2.159366 16 H 2.721104 2.146092 1.084749 2.140036 3.384023 17 C 1.517422 2.548067 3.521300 4.727730 5.137143 18 O 2.367282 3.716201 4.580780 5.886126 6.417338 19 H 3.199862 4.416729 5.280799 6.522641 6.990488 20 O 2.437696 2.913440 3.847496 4.821839 5.033552 21 H 1.096041 2.158669 3.309844 4.497916 4.815012 22 H 1.092057 2.155979 2.633510 4.020216 4.811549 6 7 8 9 10 6 C 0.000000 7 C 1.367661 0.000000 8 H 2.126192 1.083702 0.000000 9 Br 1.195162 2.222207 2.508275 0.000000 10 O 2.335141 3.608608 4.461261 2.562312 0.000000 11 C 3.635199 4.786864 5.732798 3.980863 1.419215 12 H 4.345389 5.605474 6.471541 4.426951 2.010654 13 H 3.997057 5.013707 5.998421 4.480457 2.083501 14 H 4.006490 5.024136 6.012477 4.490963 2.083910 15 H 3.378430 3.852708 4.936377 4.364144 2.732609 16 H 3.831098 3.379169 4.280800 5.026173 4.571193 17 C 4.507633 3.259345 3.204695 5.343243 6.451225 18 O 5.816614 4.527564 4.385551 6.650868 7.751703 19 H 6.349654 5.099570 4.878090 7.109596 8.287126 20 O 4.344147 3.263278 3.149800 5.041872 6.243729 21 H 4.089587 2.773581 2.654270 4.901350 6.137757 22 H 4.546492 3.419741 3.770498 5.604863 6.163803 11 12 13 14 15 11 C 0.000000 12 H 1.087890 0.000000 13 H 1.094171 1.780604 0.000000 14 H 1.094276 1.780474 1.786719 0.000000 15 H 2.537700 3.618153 2.337404 2.330728 0.000000 16 H 4.863253 5.948604 4.658319 4.660331 2.445110 17 C 7.344229 8.301908 7.188361 7.518024 5.564203 18 O 8.591918 9.578518 8.410412 8.691153 6.643735 19 H 9.145013 10.104753 8.900470 9.331996 7.277750 20 O 7.185238 8.072252 6.961747 7.530789 5.677676 21 H 7.099993 8.043728 7.232940 7.056096 5.400591 22 H 6.834028 7.876664 6.766604 6.698697 4.681085 16 17 18 19 20 16 H 0.000000 17 C 3.678275 0.000000 18 O 4.494133 1.359156 0.000000 19 H 5.223204 1.883170 0.970137 0.000000 20 O 4.177356 1.201723 2.244661 2.282307 0.000000 21 H 3.595321 2.102432 2.647296 3.496536 3.035760 22 H 2.395152 2.120588 2.494729 3.411274 3.173100 21 22 21 H 0.000000 22 H 1.741408 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.706132 0.472501 -0.836551 2 6 0 1.232885 0.557460 -0.537180 3 6 0 0.614285 1.788655 -0.362669 4 6 0 -0.749302 1.881771 -0.086764 5 6 0 -1.510544 0.721634 0.016927 6 6 0 -0.889313 -0.500604 -0.159369 7 6 0 0.448116 -0.594344 -0.429544 8 1 0 0.906432 -1.568447 -0.553964 9 35 0 -1.553042 -1.490300 -0.067829 10 8 0 -2.847241 0.693562 0.280364 11 6 0 -3.516894 1.928973 0.479099 12 1 0 -4.555852 1.675682 0.678886 13 1 0 -3.104596 2.471966 1.334891 14 1 0 -3.462530 2.559784 -0.413404 15 1 0 -1.196173 2.857850 0.041650 16 1 0 1.195572 2.701098 -0.441619 17 6 0 3.565701 -0.007178 0.318273 18 8 0 4.883801 0.179583 0.044344 19 1 0 5.378288 -0.169196 0.802633 20 8 0 3.186897 -0.508466 1.342653 21 1 0 2.902185 -0.217047 -1.665643 22 1 0 3.099074 1.438163 -1.161640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1952884 0.3427798 0.2837808 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1151.1546257433 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 1.78D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 8.85D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999987 0.000338 -0.000170 0.005064 Ang= 0.58 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3147.67940204 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0001 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 0.000565130 -0.000034598 -0.000525127 2 6 -0.007796200 -0.000249698 -0.000191905 3 6 0.008433063 0.000045179 -0.003817787 4 6 -0.003624090 -0.000047554 0.004628887 5 6 0.105600132 -0.000136689 -0.016887435 6 6 1.442995575 -0.002517890 -0.859686376 7 6 0.068801018 0.000820323 -0.079729222 8 1 -0.001339042 -0.000191478 0.004683945 9 35 -1.611307180 0.002398501 0.954393250 10 8 -0.002602350 -0.000001102 -0.002532908 11 6 0.001198881 -0.000014065 0.000127582 12 1 -0.000450342 0.000007924 -0.000214068 13 1 -0.000363212 0.000209254 -0.000360396 14 1 -0.000367088 -0.000202895 -0.000360940 15 1 0.000730413 -0.000010007 -0.000272934 16 1 -0.000379692 0.000016933 0.000186543 17 6 0.000037437 0.000130168 0.000290557 18 8 0.000020314 0.000041146 0.000135975 19 1 0.000011201 -0.000015257 0.000021638 20 8 -0.000089546 -0.000193064 -0.000100038 21 1 -0.000115493 -0.000005818 0.000160767 22 1 0.000041069 -0.000049314 0.000049992 ------------------------------------------------------------------- Cartesian Forces: Max 1.611307180 RMS 0.310210972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.035422898 RMS 0.129465912 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.08D-01 DEPred=-4.39D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9994D-01 Trust test= 1.16D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02319399 RMS(Int)= 0.02151818 Iteration 2 RMS(Cart)= 0.01179263 RMS(Int)= 0.00105989 Iteration 3 RMS(Cart)= 0.00018659 RMS(Int)= 0.00105585 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00105585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84546 -0.00003 -0.00064 0.00000 -0.00064 2.84482 R2 2.86751 -0.00011 -0.00014 0.00000 -0.00014 2.86737 R3 2.07122 0.00001 0.00005 0.00000 0.00005 2.07127 R4 2.06369 0.00001 0.00004 0.00000 0.00004 2.06373 R5 2.62459 0.01241 -0.00120 0.00000 -0.00126 2.62333 R6 2.64163 -0.00191 -0.00385 0.00000 -0.00381 2.63782 R7 2.63491 0.01152 -0.00148 0.00000 -0.00157 2.63334 R8 2.04988 -0.00042 -0.00057 0.00000 -0.00057 2.04931 R9 2.62948 -0.00038 -0.00468 0.00000 -0.00471 2.62477 R10 2.04310 0.00051 0.00124 0.00000 0.00124 2.04434 R11 2.61225 -0.27217 -0.05992 0.00000 -0.06319 2.54906 R12 4.18379 0.43831 0.27926 0.00000 0.28153 4.46531 R13 2.57513 -0.00313 -0.00654 0.00000 -0.00654 2.56859 R14 2.58450 -0.28214 -0.05588 0.00000 -0.05919 2.52532 R15 2.25853 1.03542 0.42468 0.00000 0.42330 2.68183 R16 2.04790 -0.00111 -0.00140 0.00000 -0.00140 2.04650 R17 4.19936 0.44122 0.26439 0.00000 0.26677 4.46614 R18 2.68193 -0.00042 -0.00182 0.00000 -0.00182 2.68010 R19 2.05581 -0.00008 -0.00012 0.00000 -0.00012 2.05569 R20 2.06768 -0.00030 -0.00055 0.00000 -0.00055 2.06714 R21 2.06788 -0.00030 -0.00055 0.00000 -0.00055 2.06733 R22 2.56843 -0.00015 -0.00018 0.00000 -0.00018 2.56825 R23 2.27093 0.00014 0.00022 0.00000 0.00022 2.27115 R24 1.83329 0.00000 -0.00003 0.00000 -0.00003 1.83327 A1 2.00508 -0.00026 -0.00023 0.00000 -0.00023 2.00485 A2 1.94003 -0.00004 -0.00021 0.00000 -0.00021 1.93982 A3 1.94050 0.00005 -0.00013 0.00000 -0.00013 1.94037 A4 1.84989 0.00015 0.00029 0.00000 0.00029 1.85018 A5 1.87785 0.00008 0.00014 0.00000 0.00014 1.87799 A6 1.84083 0.00006 0.00021 0.00000 0.00021 1.84104 A7 2.10689 0.00668 -0.00384 0.00000 -0.00337 2.10352 A8 2.11542 0.00789 -0.00158 0.00000 -0.00111 2.11431 A9 2.06088 -0.01457 0.00542 0.00000 0.00448 2.06535 A10 2.11723 -0.01105 -0.01471 0.00000 -0.01579 2.10144 A11 2.09190 0.00550 0.00728 0.00000 0.00782 2.09972 A12 2.07406 0.00555 0.00743 0.00000 0.00797 2.08203 A13 2.08758 -0.01425 0.00469 0.00000 0.00364 2.09122 A14 2.08060 0.00652 -0.00336 0.00000 -0.00283 2.07777 A15 2.11501 0.00773 -0.00133 0.00000 -0.00081 2.11420 A16 2.07353 -0.13340 -0.02279 0.00000 -0.02148 2.05205 A17 2.56926 0.10151 0.04866 0.00000 0.04634 2.61560 A18 2.17514 0.01241 -0.00265 0.00000 -0.00231 2.17283 A19 2.03451 0.12099 0.02544 0.00000 0.02379 2.05830 A20 1.53878 -0.11392 -0.04602 0.00000 -0.04403 1.49475 A21 2.12382 0.30465 0.05239 0.00000 0.05288 2.17671 A22 2.10333 -0.13137 -0.02500 0.00000 -0.02373 2.07960 A23 2.08790 0.01323 -0.00286 0.00000 -0.00256 2.08534 A24 2.58733 0.10139 0.05276 0.00000 0.05060 2.63793 A25 2.09192 0.11814 0.02785 0.00000 0.02629 2.11821 A26 1.60793 -0.11462 -0.04990 0.00000 -0.04804 1.55990 A27 1.14410 -0.16303 -0.09682 0.00000 -0.08927 1.05483 A28 2.06234 -0.00193 -0.00548 0.00000 -0.00548 2.05686 A29 1.84800 -0.00046 -0.00087 0.00000 -0.00087 1.84713 A30 1.94305 -0.00046 -0.00123 0.00000 -0.00123 1.94182 A31 1.94352 -0.00046 -0.00124 0.00000 -0.00124 1.94228 A32 1.90898 0.00055 0.00135 0.00000 0.00135 1.91033 A33 1.90863 0.00055 0.00135 0.00000 0.00135 1.90998 A34 1.91041 0.00029 0.00069 0.00000 0.00068 1.91110 A35 1.93108 -0.00020 -0.00057 0.00000 -0.00057 1.93051 A36 2.21685 0.00031 0.00101 0.00000 0.00101 2.21785 A37 2.13509 -0.00011 -0.00044 0.00000 -0.00044 2.13465 A38 1.86229 -0.00004 -0.00014 0.00000 -0.00014 1.86214 D1 1.85942 -0.00004 -0.00015 0.00000 -0.00015 1.85927 D2 -1.28460 -0.00001 -0.00005 0.00000 -0.00005 -1.28465 D3 -2.32346 -0.00007 -0.00010 0.00000 -0.00010 -2.32356 D4 0.81571 -0.00003 -0.00000 0.00000 -0.00000 0.81571 D5 -0.27833 0.00001 -0.00006 0.00000 -0.00006 -0.27839 D6 2.86083 0.00005 0.00004 0.00000 0.00004 2.86088 D7 -2.94659 0.00002 0.00009 0.00000 0.00009 -2.94650 D8 0.21500 0.00000 0.00004 0.00000 0.00004 0.21504 D9 1.18730 0.00013 0.00030 0.00000 0.00030 1.18760 D10 -1.93430 0.00011 0.00025 0.00000 0.00025 -1.93405 D11 -0.77545 -0.00004 -0.00013 0.00000 -0.00013 -0.77558 D12 2.38614 -0.00006 -0.00018 0.00000 -0.00018 2.38596 D13 3.14013 0.00003 0.00019 0.00000 0.00019 3.14033 D14 -0.00057 0.00006 0.00013 0.00000 0.00012 -0.00045 D15 0.00089 -0.00003 0.00011 0.00000 0.00010 0.00100 D16 -3.13981 -0.00001 0.00004 0.00000 0.00003 -3.13978 D17 -3.13967 -0.00014 -0.00036 0.00000 -0.00035 -3.14002 D18 0.01014 0.00002 0.00016 0.00000 0.00016 0.01029 D19 -3.14064 -0.00029 -0.00042 0.00000 -0.00043 -3.14107 D20 -0.00044 -0.00008 -0.00028 0.00000 -0.00026 -0.00070 D21 -3.13382 0.00008 0.00025 0.00000 0.00025 -3.13358 D22 -0.00141 -0.00023 -0.00033 0.00000 -0.00034 -0.00175 D23 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00004 D24 -3.14030 0.00005 -0.00004 0.00000 -0.00004 -3.14034 D25 3.14069 -0.00001 0.00006 0.00000 0.00006 3.14075 D26 0.00042 0.00003 0.00003 0.00000 0.00003 0.00045 D27 -0.00130 0.00021 0.00009 0.00000 0.00009 -0.00121 D28 -0.00113 -0.00005 -0.00010 0.00000 -0.00010 -0.00122 D29 -3.13978 0.00004 -0.00005 0.00000 -0.00005 -3.13983 D30 3.13895 0.00018 0.00012 0.00000 0.00012 3.13907 D31 3.13912 -0.00009 -0.00006 0.00000 -0.00007 3.13905 D32 0.00046 -0.00000 -0.00001 0.00000 -0.00001 0.00045 D33 0.00178 0.00002 -0.00019 0.00000 -0.00020 0.00158 D34 3.14051 0.00003 -0.00011 0.00000 -0.00011 3.14040 D35 0.00082 0.00000 0.00003 0.00000 0.00004 0.00086 D36 3.14000 -0.00006 -0.00002 0.00000 -0.00001 3.13998 D37 -0.01266 -0.00001 0.00004 0.00000 0.00004 -0.01261 D38 3.13198 0.00022 -0.00001 0.00000 -0.00002 3.13196 D39 3.13052 -0.00021 -0.00005 0.00000 -0.00004 3.13048 D40 -0.00091 -0.00007 0.00029 0.00000 0.00029 -0.00062 D41 3.13246 -0.00073 -0.00037 0.00000 -0.00037 3.13209 D42 0.00063 0.00025 0.00025 0.00000 0.00025 0.00088 D43 3.13423 0.00007 -0.00025 0.00000 -0.00026 3.13397 D44 -3.13467 -0.00000 -0.00001 0.00000 -0.00001 -3.13468 D45 -1.06163 0.00014 0.00043 0.00000 0.00043 -1.06119 D46 1.07563 -0.00014 -0.00044 0.00000 -0.00044 1.07519 D47 -3.11174 -0.00003 -0.00008 0.00000 -0.00008 -3.11182 D48 0.01096 -0.00000 -0.00002 0.00000 -0.00002 0.01094 Item Value Threshold Converged? Maximum Force 1.035423 0.000450 NO RMS Force 0.129466 0.000300 NO Maximum Displacement 0.281599 0.001800 NO RMS Displacement 0.033878 0.001200 NO Predicted change in Energy=-2.558936D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009265 0.000855 0.008097 2 6 0 0.016439 0.000641 1.513494 3 6 0 1.215622 0.000094 2.212832 4 6 0 1.219359 0.001421 3.606328 5 6 0 0.016135 0.003343 4.300213 6 6 0 -1.122091 0.005288 3.576348 7 6 0 -1.174827 0.003764 2.241050 8 1 0 -2.121039 -0.003316 1.714328 9 35 0 -2.346793 0.007261 4.293376 10 8 0 -0.091043 0.006725 5.655217 11 6 0 1.106695 -0.007406 6.414594 12 1 0 0.796959 -0.009147 7.457392 13 1 0 1.696552 -0.905221 6.208253 14 1 0 1.713026 0.881360 6.216467 15 1 0 2.166511 0.002147 4.129046 16 1 0 2.159991 -0.000606 1.679731 17 6 0 -0.385905 -1.318665 -0.628340 18 8 0 -0.130015 -1.301686 -1.962985 19 1 0 -0.427148 -2.155638 -2.314574 20 8 0 -0.878904 -2.268221 -0.080875 21 1 0 -0.691221 0.747233 -0.383821 22 1 0 0.986612 0.280394 -0.391008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505414 0.000000 3 C 2.513195 1.388205 0.000000 4 C 3.796261 2.413913 1.393502 0.000000 5 C 4.292122 2.786721 2.407476 1.388967 0.000000 6 C 3.743314 2.356192 2.706308 2.341645 1.348904 7 C 2.527482 1.395873 2.390619 2.756106 2.378769 8 H 2.729366 2.146895 3.373696 3.839003 3.354752 9 Br 4.890263 3.648651 4.125472 3.631737 2.362941 10 O 5.648014 4.143122 3.682042 2.432103 1.359240 11 C 6.499818 5.020908 4.203181 2.810539 2.379085 12 H 7.490832 5.994934 5.261252 3.874174 3.252325 13 H 6.489210 5.067951 4.124837 2.796377 2.699982 14 H 6.497842 5.076616 4.129544 2.798361 2.705990 15 H 4.651444 3.385842 2.139175 1.081818 2.157178 16 H 2.723965 2.149989 1.084449 2.143961 3.385715 17 C 1.517348 2.547528 3.517992 4.717193 5.118591 18 O 2.366680 3.715294 4.576332 5.876746 6.399384 19 H 3.199331 4.415926 5.276673 6.513138 6.972310 20 O 2.438332 2.913997 3.846216 4.811387 5.015479 21 H 1.096066 2.158237 3.307094 4.486406 4.795195 22 H 1.092077 2.155603 2.628877 4.013813 4.798556 6 7 8 9 10 6 C 0.000000 7 C 1.336340 0.000000 8 H 2.113076 1.082960 0.000000 9 Br 1.419165 2.363379 2.588932 0.000000 10 O 2.320508 3.582057 4.433011 2.634961 0.000000 11 C 3.608780 4.756463 5.701823 4.052945 1.418249 12 H 4.329603 5.576587 6.441858 4.460319 2.009138 13 H 3.962410 4.980940 5.965131 4.565963 2.081583 14 H 3.971853 4.991374 5.979294 4.576512 2.081983 15 H 3.334724 3.837847 4.920770 4.516297 2.725026 16 H 3.790680 3.381732 4.281171 5.209828 4.568555 17 C 4.469253 3.256473 3.198269 5.461360 6.428584 18 O 5.777249 4.524350 4.378649 6.765316 7.729842 19 H 6.313122 5.096641 4.871735 7.213056 8.264765 20 O 4.313150 3.262027 3.145702 5.144569 6.220840 21 H 4.052045 2.770662 2.647627 5.016438 6.113799 22 H 4.501358 3.417027 3.764362 5.755836 6.147607 11 12 13 14 15 11 C 0.000000 12 H 1.087826 0.000000 13 H 1.093882 1.781170 0.000000 14 H 1.093982 1.781032 1.786676 0.000000 15 H 2.519332 3.599123 2.316739 2.309976 0.000000 16 H 4.850610 5.936270 4.641187 4.643234 2.449326 17 C 7.317799 8.276054 7.158670 7.489793 5.558065 18 O 8.566706 9.553713 8.382282 8.664059 6.639793 19 H 9.119537 10.079542 8.871990 9.304964 7.273468 20 O 7.158562 8.045955 6.931368 7.502964 5.670322 21 H 7.072513 8.016945 7.203298 7.025823 5.393306 22 H 6.812743 7.856028 6.742398 6.674396 4.679794 16 17 18 19 20 16 H 0.000000 17 C 3.680497 0.000000 18 O 4.495143 1.359060 0.000000 19 H 5.224167 1.882979 0.970122 0.000000 20 O 4.180513 1.201841 2.244407 2.281703 0.000000 21 H 3.598183 2.102604 2.647032 3.496312 3.036439 22 H 2.396609 2.120641 2.494182 3.410729 3.173605 21 22 21 H 0.000000 22 H 1.741584 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735444 0.448473 -0.836972 2 6 0 1.265609 0.574947 -0.537206 3 6 0 0.687088 1.824400 -0.360300 4 6 0 -0.674041 1.938656 -0.084400 5 6 0 -1.457070 0.795694 0.014249 6 6 0 -0.849553 -0.394941 -0.167006 7 6 0 0.450495 -0.553381 -0.432665 8 1 0 0.883937 -1.537627 -0.559906 9 35 0 -1.657071 -1.557452 -0.064473 10 8 0 -2.790666 0.796557 0.277031 11 6 0 -3.425304 2.048683 0.479138 12 1 0 -4.470581 1.822861 0.678555 13 1 0 -2.996802 2.576805 1.335906 14 1 0 -3.352704 2.679119 -0.411972 15 1 0 -1.102247 2.923218 0.048297 16 1 0 1.290264 2.722423 -0.436231 17 6 0 3.580685 -0.058427 0.316702 18 8 0 4.903372 0.091370 0.042651 19 1 0 5.387883 -0.273113 0.799974 20 8 0 3.188606 -0.551225 1.340345 21 1 0 2.911302 -0.244459 -1.667803 22 1 0 3.155811 1.403328 -1.159738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1162619 0.3390013 0.2765402 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1123.5544767609 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 1.70D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 7.78D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.000289 -0.000325 0.010904 Ang= 1.25 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.15812841 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0009 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 0.000369144 0.000067535 -0.000758267 2 6 -0.002816449 -0.000168902 -0.007710508 3 6 0.002491257 0.000036067 0.000710493 4 6 0.007392444 -0.000042907 0.002150800 5 6 0.090583976 -0.000169521 0.001567517 6 6 0.429122553 -0.000851158 -0.251890688 7 6 0.049075114 0.000252215 -0.081447021 8 1 -0.000583615 -0.000071034 0.003612958 9 35 -0.576653165 0.000956160 0.332767098 10 8 0.000402904 -0.000004195 0.000234742 11 6 0.001175508 -0.000009916 0.001083805 12 1 -0.000138528 0.000003323 -0.000104638 13 1 -0.000018089 0.000051700 0.000072501 14 1 -0.000015343 -0.000050584 0.000074411 15 1 0.000055818 0.000001904 -0.000547924 16 1 -0.000384685 0.000011462 0.000217352 17 6 -0.000029657 -0.000186439 -0.000340160 18 8 0.000025599 0.000058311 0.000207765 19 1 -0.000010078 -0.000037938 -0.000050823 20 8 0.000064896 0.000262928 0.000229445 21 1 -0.000043048 -0.000052773 0.000025757 22 1 -0.000066556 -0.000056240 -0.000104615 ------------------------------------------------------------------- Cartesian Forces: Max 0.576653165 RMS 0.103591616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.332139622 RMS 0.042674180 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.199 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68254. Iteration 1 RMS(Cart)= 0.03095285 RMS(Int)= 0.05780930 Iteration 2 RMS(Cart)= 0.01994236 RMS(Int)= 0.02324408 Iteration 3 RMS(Cart)= 0.01288952 RMS(Int)= 0.00265647 Iteration 4 RMS(Cart)= 0.00015850 RMS(Int)= 0.00265545 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00265545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84482 0.00079 -0.00108 0.00000 -0.00108 2.84374 R2 2.86737 -0.00012 -0.00024 0.00000 -0.00024 2.86714 R3 2.07127 -0.00002 0.00008 0.00000 0.00008 2.07134 R4 2.06373 -0.00004 0.00006 0.00000 0.00006 2.06379 R5 2.62333 0.00884 -0.00212 0.00000 -0.00205 2.62128 R6 2.63782 0.00291 -0.00642 0.00000 -0.00633 2.63149 R7 2.63334 0.00704 -0.00264 0.00000 -0.00267 2.63067 R8 2.04931 -0.00044 -0.00095 0.00000 -0.00095 2.04836 R9 2.62477 0.00615 -0.00793 0.00000 -0.00802 2.61675 R10 2.04434 -0.00022 0.00208 0.00000 0.00208 2.04642 R11 2.54906 -0.05970 -0.10632 0.00000 -0.11434 2.43472 R12 4.46531 0.17983 0.47368 0.00000 0.47901 4.94432 R13 2.56859 0.00124 -0.01100 0.00000 -0.01100 2.55759 R14 2.52532 -0.06099 -0.09959 0.00000 -0.10766 2.41765 R15 2.68183 0.33214 0.71223 0.00000 0.70780 3.38964 R16 2.04650 -0.00125 -0.00236 0.00000 -0.00236 2.04414 R17 4.46614 0.17768 0.44886 0.00000 0.45447 4.92061 R18 2.68010 0.00145 -0.00307 0.00000 -0.00307 2.67703 R19 2.05569 -0.00006 -0.00020 0.00000 -0.00020 2.05549 R20 2.06714 -0.00007 -0.00092 0.00000 -0.00092 2.06622 R21 2.06733 -0.00006 -0.00093 0.00000 -0.00093 2.06639 R22 2.56825 -0.00015 -0.00030 0.00000 -0.00030 2.56795 R23 2.27115 -0.00013 0.00038 0.00000 0.00038 2.27153 R24 1.83327 0.00005 -0.00005 0.00000 -0.00005 1.83322 A1 2.00485 -0.00046 -0.00039 0.00000 -0.00039 2.00446 A2 1.93982 0.00010 -0.00036 0.00000 -0.00036 1.93946 A3 1.94037 0.00025 -0.00022 0.00000 -0.00022 1.94016 A4 1.85018 0.00011 0.00048 0.00000 0.00048 1.85066 A5 1.87799 0.00006 0.00023 0.00000 0.00023 1.87822 A6 1.84104 -0.00004 0.00036 0.00000 0.00036 1.84140 A7 2.10352 0.00258 -0.00567 0.00000 -0.00438 2.09914 A8 2.11431 0.00304 -0.00186 0.00000 -0.00058 2.11373 A9 2.06535 -0.00561 0.00753 0.00000 0.00496 2.07031 A10 2.10144 0.00164 -0.02657 0.00000 -0.02926 2.07218 A11 2.09972 -0.00082 0.01316 0.00000 0.01450 2.11423 A12 2.08203 -0.00082 0.01341 0.00000 0.01475 2.09678 A13 2.09122 -0.00479 0.00612 0.00000 0.00328 2.09449 A14 2.07777 0.00187 -0.00476 0.00000 -0.00334 2.07443 A15 2.11420 0.00291 -0.00136 0.00000 0.00006 2.11426 A16 2.05205 -0.03892 -0.03614 0.00000 -0.03349 2.01856 A17 2.61560 0.02721 0.07797 0.00000 0.07208 2.68768 A18 2.17283 0.00314 -0.00389 0.00000 -0.00281 2.17003 A19 2.05830 0.03578 0.04003 0.00000 0.03630 2.09460 A20 1.49475 -0.03035 -0.07408 0.00000 -0.06927 1.42548 A21 2.17671 0.08471 0.08898 0.00000 0.09196 2.26867 A22 2.07960 -0.03703 -0.03993 0.00000 -0.03744 2.04216 A23 2.08534 0.00468 -0.00431 0.00000 -0.00334 2.08200 A24 2.63793 0.03004 0.08514 0.00000 0.07972 2.71765 A25 2.11821 0.03235 0.04423 0.00000 0.04077 2.15898 A26 1.55990 -0.03472 -0.08082 0.00000 -0.07638 1.48351 A27 1.05483 -0.04850 -0.15019 0.00000 -0.13078 0.92406 A28 2.05686 0.00159 -0.00921 0.00000 -0.00921 2.04765 A29 1.84713 -0.00031 -0.00147 0.00000 -0.00147 1.84565 A30 1.94182 0.00012 -0.00207 0.00000 -0.00207 1.93975 A31 1.94228 0.00012 -0.00208 0.00000 -0.00208 1.94020 A32 1.91033 0.00003 0.00228 0.00000 0.00228 1.91260 A33 1.90998 0.00002 0.00227 0.00000 0.00227 1.91225 A34 1.91110 0.00000 0.00115 0.00000 0.00115 1.91224 A35 1.93051 0.00015 -0.00095 0.00000 -0.00095 1.92955 A36 2.21785 -0.00045 0.00170 0.00000 0.00170 2.21955 A37 2.13465 0.00030 -0.00074 0.00000 -0.00074 2.13391 A38 1.86214 0.00006 -0.00024 0.00000 -0.00024 1.86190 D1 1.85927 -0.00001 -0.00025 0.00000 -0.00025 1.85902 D2 -1.28465 0.00004 -0.00008 0.00000 -0.00008 -1.28473 D3 -2.32356 -0.00012 -0.00017 0.00000 -0.00018 -2.32374 D4 0.81571 -0.00007 -0.00000 0.00000 -0.00000 0.81570 D5 -0.27839 0.00006 -0.00009 0.00000 -0.00010 -0.27849 D6 2.86088 0.00011 0.00007 0.00000 0.00008 2.86095 D7 -2.94650 -0.00002 0.00015 0.00000 0.00015 -2.94635 D8 0.21504 -0.00005 0.00007 0.00000 0.00007 0.21511 D9 1.18760 0.00007 0.00051 0.00000 0.00051 1.18811 D10 -1.93405 0.00004 0.00042 0.00000 0.00042 -1.93362 D11 -0.77558 0.00003 -0.00022 0.00000 -0.00022 -0.77580 D12 2.38596 0.00000 -0.00031 0.00000 -0.00031 2.38566 D13 3.14033 0.00007 0.00032 0.00000 0.00031 3.14064 D14 -0.00045 0.00005 0.00021 0.00000 0.00020 -0.00025 D15 0.00100 0.00001 0.00017 0.00000 0.00015 0.00115 D16 -3.13978 -0.00001 0.00006 0.00000 0.00004 -3.13974 D17 -3.14002 -0.00010 -0.00059 0.00000 -0.00054 -3.14056 D18 0.01029 -0.00001 0.00027 0.00000 0.00025 0.01054 D19 -3.14107 -0.00013 -0.00072 0.00000 -0.00075 3.14136 D20 -0.00070 -0.00004 -0.00044 0.00000 -0.00038 -0.00109 D21 -3.13358 0.00005 0.00041 0.00000 0.00041 -3.13317 D22 -0.00175 -0.00007 -0.00057 0.00000 -0.00059 -0.00235 D23 -0.00004 -0.00001 -0.00002 0.00000 -0.00004 -0.00007 D24 -3.14034 0.00000 -0.00007 0.00000 -0.00008 -3.14041 D25 3.14075 0.00000 0.00010 0.00000 0.00008 3.14083 D26 0.00045 0.00002 0.00004 0.00000 0.00004 0.00048 D27 -0.00121 0.00008 0.00015 0.00000 0.00016 -0.00104 D28 -0.00122 -0.00004 -0.00016 0.00000 -0.00016 -0.00138 D29 -3.13983 0.00001 -0.00008 0.00000 -0.00006 -3.13989 D30 3.13907 0.00007 0.00020 0.00000 0.00020 3.13927 D31 3.13905 -0.00005 -0.00011 0.00000 -0.00012 3.13893 D32 0.00045 -0.00001 -0.00003 0.00000 -0.00003 0.00042 D33 0.00158 -0.00004 -0.00034 0.00000 -0.00035 0.00122 D34 3.14040 -0.00002 -0.00019 0.00000 -0.00020 3.14020 D35 0.00086 0.00004 0.00007 0.00000 0.00010 0.00096 D36 3.13998 -0.00000 -0.00002 0.00000 -0.00001 3.13998 D37 -0.01261 0.00000 0.00008 0.00000 0.00008 -0.01254 D38 3.13196 0.00004 -0.00003 0.00000 -0.00005 3.13191 D39 3.13048 -0.00004 -0.00007 0.00000 -0.00006 3.13042 D40 -0.00062 0.00002 0.00049 0.00000 0.00047 -0.00015 D41 3.13209 -0.00022 -0.00062 0.00000 -0.00061 3.13148 D42 0.00088 0.00006 0.00043 0.00000 0.00045 0.00134 D43 3.13397 -0.00003 -0.00044 0.00000 -0.00047 3.13350 D44 -3.13468 -0.00000 -0.00001 0.00000 -0.00001 -3.13469 D45 -1.06119 -0.00009 0.00073 0.00000 0.00072 -1.06047 D46 1.07519 0.00009 -0.00074 0.00000 -0.00073 1.07446 D47 -3.11182 -0.00000 -0.00014 0.00000 -0.00014 -3.11196 D48 0.01094 0.00001 -0.00003 0.00000 -0.00003 0.01091 Item Value Threshold Converged? Maximum Force 0.332140 0.000450 NO RMS Force 0.042674 0.000300 NO Maximum Displacement 0.459348 0.001800 NO RMS Displacement 0.057138 0.001200 NO Predicted change in Energy=-2.804613D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018949 0.002225 0.017952 2 6 0 0.040258 0.001432 1.522641 3 6 0 1.248018 0.001168 2.204856 4 6 0 1.230203 0.001596 3.596831 5 6 0 0.022302 0.002359 4.273909 6 6 0 -1.032154 0.003835 3.533574 7 6 0 -1.141705 0.003518 2.258906 8 1 0 -2.089692 -0.004201 1.737981 9 35 0 -2.589870 0.005201 4.422923 10 8 0 -0.097090 0.004723 5.622051 11 6 0 1.099146 -0.009259 6.380766 12 1 0 0.787718 -0.012003 7.422945 13 1 0 1.688111 -0.906481 6.171888 14 1 0 1.703459 0.880027 6.181530 15 1 0 2.171896 0.002508 4.131553 16 1 0 2.192334 0.001290 1.672687 17 6 0 -0.381279 -1.317461 -0.614672 18 8 0 -0.137497 -1.299145 -1.951400 19 1 0 -0.437046 -2.153134 -2.300774 20 8 0 -0.868566 -2.268511 -0.064256 21 1 0 -0.685776 0.748442 -0.366722 22 1 0 0.992464 0.282491 -0.390002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504840 0.000000 3 C 2.508617 1.387120 0.000000 4 C 3.778295 2.391283 1.392089 0.000000 5 C 4.255958 2.751327 2.404862 1.384724 0.000000 6 C 3.669390 2.279018 2.639068 2.263242 1.288400 7 C 2.523687 1.392526 2.390335 2.723233 2.327048 8 H 2.721196 2.140815 3.370209 3.804874 3.300226 9 Br 5.119543 3.915255 4.432744 3.908376 2.616420 10 O 5.605301 4.101712 3.672404 2.421412 1.353421 11 C 6.453864 4.972196 4.178576 2.787039 2.366131 12 H 7.444806 5.947475 5.238369 3.851639 3.240755 13 H 6.440713 5.015499 4.093270 2.768611 2.683885 14 H 6.449636 5.024282 4.098019 2.770610 2.689908 15 H 4.642940 3.369021 2.136754 1.082919 2.154302 16 H 2.731620 2.157300 1.083945 2.151285 3.387535 17 C 1.517223 2.546621 3.513279 4.698249 5.079668 18 O 2.365668 3.713766 4.570003 5.860495 6.361911 19 H 3.198436 4.414576 5.270784 6.496486 6.934235 20 O 2.439401 2.914934 3.844507 4.791844 4.976964 21 H 1.096108 2.157508 3.303179 4.465256 4.753259 22 H 1.092111 2.154970 2.622544 4.003781 4.771976 6 7 8 9 10 6 C 0.000000 7 C 1.279367 0.000000 8 H 2.083892 1.081712 0.000000 9 Br 1.793718 2.603873 2.731150 0.000000 10 O 2.288248 3.521643 4.365380 2.766199 0.000000 11 C 3.556559 4.691621 5.632421 4.176386 1.416625 12 H 4.294111 5.512732 6.371685 4.517579 2.006585 13 H 3.897335 4.914000 5.894527 4.710750 2.078354 14 H 3.906783 4.924450 5.908890 4.721301 2.078738 15 H 3.259373 3.806148 4.887777 4.770672 2.714754 16 H 3.722933 3.385185 4.282527 5.516637 4.564970 17 C 4.401977 3.252796 3.190345 5.657267 6.381665 18 O 5.708161 4.520181 4.370294 6.953233 7.684976 19 H 6.248703 5.092973 4.864226 7.382490 8.218459 20 O 4.258485 3.260951 3.141068 5.316712 6.172265 21 H 3.985815 2.767075 2.639550 5.207560 6.063421 22 H 4.423932 3.413095 3.756353 6.006185 6.116295 11 12 13 14 15 11 C 0.000000 12 H 1.087719 0.000000 13 H 1.093397 1.782117 0.000000 14 H 1.093488 1.781968 1.786600 0.000000 15 H 2.491965 3.570633 2.285449 2.278569 0.000000 16 H 4.833340 5.919340 4.617478 4.619615 2.458952 17 C 7.269058 8.226424 7.106946 7.440661 5.548664 18 O 8.521624 9.507423 8.335157 8.618727 6.635504 19 H 9.073325 10.031710 8.823630 9.259120 7.268301 20 O 7.107349 7.993327 6.876134 7.452412 5.657450 21 H 7.020588 7.964193 7.150352 6.971755 5.381188 22 H 6.777890 7.821176 6.704923 6.636836 4.681230 16 17 18 19 20 16 H 0.000000 17 C 3.687085 0.000000 18 O 4.500361 1.358899 0.000000 19 H 5.229108 1.882658 0.970097 0.000000 20 O 4.187848 1.202040 2.243979 2.280687 0.000000 21 H 3.605682 2.102892 2.646588 3.495936 3.037582 22 H 2.402800 2.120730 2.493261 3.409812 3.174453 21 22 21 H 0.000000 22 H 1.741879 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.785124 0.392116 -0.837231 2 6 0 1.325269 0.598711 -0.536091 3 6 0 0.823072 1.878940 -0.354672 4 6 0 -0.532654 2.032968 -0.078635 5 6 0 -1.352067 0.920243 0.010069 6 6 0 -0.773163 -0.215249 -0.178353 7 6 0 0.451518 -0.480943 -0.435925 8 1 0 0.833076 -1.484517 -0.567664 9 35 0 -1.845691 -1.648204 -0.061110 10 8 0 -2.679091 0.968389 0.271671 11 6 0 -3.254556 2.245774 0.481320 12 1 0 -4.308741 2.065683 0.679801 13 1 0 -2.800226 2.746750 1.340462 14 1 0 -3.151527 2.875752 -0.406502 15 1 0 -0.927154 3.031580 0.062280 16 1 0 1.466298 2.748543 -0.425288 17 6 0 3.600897 -0.165452 0.314116 18 8 0 4.929424 -0.087695 0.039206 19 1 0 5.393580 -0.481270 0.794684 20 8 0 3.183945 -0.640121 1.336730 21 1 0 2.921483 -0.306215 -1.671014 22 1 0 3.257542 1.323613 -1.156357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0061178 0.3320066 0.2647465 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1088.6186543219 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 1.21D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 6.03D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999786 -0.000334 -0.000501 0.020657 Ang= -2.37 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.33560452 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0013 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 -0.000227811 0.000220875 -0.001294298 2 6 0.006023185 -0.000099993 -0.019418121 3 6 -0.004644749 0.000027054 0.005133722 4 6 0.022774543 -0.000033440 -0.001128719 5 6 0.109394547 -0.000194382 0.047723681 6 6 -0.082407658 0.000009753 0.042396269 7 6 0.019745412 -0.000189654 -0.122978988 8 1 -0.000229341 -0.000004836 0.003146097 9 35 -0.072458684 0.000202199 0.038989944 10 8 0.001512412 0.000004655 0.004492774 11 6 0.000952849 -0.000013925 0.002525548 12 1 0.000219258 -0.000001595 0.000007415 13 1 0.000461809 -0.000216302 0.000628938 14 1 0.000467494 0.000209218 0.000631835 15 1 -0.000949431 0.000013467 -0.000583718 16 1 -0.000606169 0.000000209 0.000312324 17 6 -0.000241285 -0.000859491 -0.001244791 18 8 0.000068729 0.000174838 0.000395519 19 1 -0.000042919 -0.000079092 -0.000152029 20 8 0.000354242 0.000999833 0.000686314 21 1 0.000029716 -0.000101525 -0.000121091 22 1 -0.000196147 -0.000067866 -0.000148627 ------------------------------------------------------------------- Cartesian Forces: Max 0.122978988 RMS 0.026442487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071791281 RMS 0.013464676 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00535 0.00688 0.00924 0.01274 0.01431 Eigenvalues --- 0.01597 0.01774 0.01835 0.01924 0.02162 Eigenvalues --- 0.02172 0.02174 0.02199 0.02206 0.02231 Eigenvalues --- 0.04579 0.06292 0.10103 0.10374 0.10687 Eigenvalues --- 0.12190 0.13502 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.17361 Eigenvalues --- 0.21968 0.22736 0.23862 0.24992 0.24997 Eigenvalues --- 0.25000 0.25000 0.25006 0.29672 0.30613 Eigenvalues --- 0.31764 0.34125 0.34307 0.34319 0.34577 Eigenvalues --- 0.35054 0.35409 0.35506 0.35894 0.41881 Eigenvalues --- 0.42506 0.44607 0.46304 0.46479 0.46984 Eigenvalues --- 0.52069 0.53109 0.53348 0.58245 1.03991 RFO step: Lambda=-7.52237471D-02 EMin= 5.35003150D-03 Quartic linear search produced a step of 0.16552. Iteration 1 RMS(Cart)= 0.04969406 RMS(Int)= 0.01497231 Iteration 2 RMS(Cart)= 0.01370164 RMS(Int)= 0.00048646 Iteration 3 RMS(Cart)= 0.00013880 RMS(Int)= 0.00048144 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00048144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84374 0.00188 -0.00018 0.00502 0.00485 2.84858 R2 2.86714 -0.00011 -0.00004 -0.00032 -0.00036 2.86677 R3 2.07134 -0.00005 0.00001 -0.00011 -0.00010 2.07125 R4 2.06379 -0.00014 0.00001 -0.00035 -0.00034 2.06345 R5 2.62128 0.01610 -0.00034 0.01880 0.01760 2.63887 R6 2.63149 0.01153 -0.00105 0.02345 0.02238 2.65387 R7 2.63067 0.01454 -0.00044 0.01648 0.01522 2.64589 R8 2.04836 -0.00068 -0.00016 -0.00179 -0.00194 2.04641 R9 2.61675 0.01628 -0.00133 0.03206 0.03076 2.64751 R10 2.04642 -0.00111 0.00034 -0.00259 -0.00224 2.04418 R11 2.43472 0.07179 -0.01892 0.20669 0.18788 2.62261 R12 4.94432 0.05831 0.07928 0.25363 0.33400 5.27831 R13 2.55759 0.00794 -0.00182 0.01380 0.01198 2.56957 R14 2.41765 0.06882 -0.01782 0.19059 0.17289 2.59055 R15 3.38964 -0.01387 0.11715 0.01067 0.12579 3.51543 R16 2.04414 -0.00131 -0.00039 -0.00338 -0.00377 2.04037 R17 4.92061 0.05701 0.07522 0.24801 0.32423 5.24483 R18 2.67703 0.00381 -0.00051 0.00791 0.00741 2.68444 R19 2.05549 -0.00006 -0.00003 -0.00016 -0.00019 2.05530 R20 2.06622 0.00031 -0.00015 0.00073 0.00058 2.06680 R21 2.06639 0.00031 -0.00015 0.00075 0.00060 2.06699 R22 2.56795 -0.00023 -0.00005 -0.00043 -0.00048 2.56746 R23 2.27153 -0.00062 0.00006 -0.00059 -0.00053 2.27099 R24 1.83322 0.00014 -0.00001 0.00024 0.00023 1.83345 A1 2.00446 -0.00073 -0.00006 -0.00278 -0.00284 2.00162 A2 1.93946 0.00028 -0.00006 0.00105 0.00099 1.94045 A3 1.94016 0.00039 -0.00004 0.00178 0.00175 1.94190 A4 1.85066 0.00010 0.00008 -0.00002 0.00006 1.85072 A5 1.87822 0.00012 0.00004 0.00023 0.00027 1.87849 A6 1.84140 -0.00013 0.00006 -0.00017 -0.00011 1.84129 A7 2.09914 0.00170 -0.00073 0.00449 0.00415 2.10329 A8 2.11373 0.00044 -0.00010 0.00051 0.00081 2.11454 A9 2.07031 -0.00214 0.00082 -0.00500 -0.00496 2.06536 A10 2.07218 0.02197 -0.00484 0.05538 0.04900 2.12118 A11 2.11423 -0.01101 0.00240 -0.02784 -0.02468 2.08955 A12 2.09678 -0.01096 0.00244 -0.02754 -0.02433 2.07245 A13 2.09449 -0.00008 0.00054 0.00310 0.00300 2.09749 A14 2.07443 -0.00000 -0.00055 -0.00182 -0.00205 2.07238 A15 2.11426 0.00008 0.00001 -0.00128 -0.00095 2.11332 A16 2.01856 -0.00203 -0.00554 0.02289 0.01739 2.03595 A17 2.68768 -0.01815 0.01193 -0.03538 -0.02231 2.66537 A18 2.17003 0.00534 -0.00046 0.00128 0.00041 2.17044 A19 2.09460 -0.00330 0.00601 -0.02417 -0.01781 2.07679 A20 1.42548 0.01281 -0.01147 0.03411 0.02189 1.44737 A21 2.26867 -0.01994 0.01522 -0.11362 -0.09553 2.17313 A22 2.04216 0.00222 -0.00620 0.03725 0.03110 2.07326 A23 2.08200 0.00595 -0.00055 0.00559 0.00469 2.08669 A24 2.71765 -0.01420 0.01319 -0.02259 -0.00840 2.70926 A25 2.15898 -0.00816 0.00675 -0.04285 -0.03580 2.12318 A26 1.48351 0.00825 -0.01264 0.01700 0.00370 1.48722 A27 0.92406 0.01259 -0.02165 0.00450 -0.01634 0.90772 A28 2.04765 0.00691 -0.00153 0.02196 0.02043 2.06808 A29 1.84565 -0.00020 -0.00024 -0.00152 -0.00176 1.84389 A30 1.93975 0.00090 -0.00034 0.00401 0.00366 1.94341 A31 1.94020 0.00090 -0.00034 0.00400 0.00365 1.94385 A32 1.91260 -0.00064 0.00038 -0.00300 -0.00262 1.90999 A33 1.91225 -0.00064 0.00038 -0.00300 -0.00263 1.90962 A34 1.91224 -0.00034 0.00019 -0.00071 -0.00053 1.91171 A35 1.92955 0.00050 -0.00016 0.00154 0.00138 1.93093 A36 2.21955 -0.00150 0.00028 -0.00477 -0.00449 2.21506 A37 2.13391 0.00100 -0.00012 0.00324 0.00312 2.13702 A38 1.86190 0.00019 -0.00004 0.00085 0.00081 1.86270 D1 1.85902 0.00002 -0.00004 0.00003 -0.00001 1.85900 D2 -1.28473 0.00006 -0.00001 0.00066 0.00064 -1.28409 D3 -2.32374 -0.00016 -0.00003 -0.00119 -0.00122 -2.32495 D4 0.81570 -0.00012 -0.00000 -0.00056 -0.00056 0.81514 D5 -0.27849 0.00010 -0.00002 0.00040 0.00039 -0.27810 D6 2.86095 0.00015 0.00001 0.00103 0.00104 2.86199 D7 -2.94635 -0.00004 0.00003 -0.00020 -0.00018 -2.94652 D8 0.21511 -0.00008 0.00001 -0.00073 -0.00072 0.21439 D9 1.18811 0.00001 0.00008 0.00026 0.00034 1.18845 D10 -1.93362 -0.00003 0.00007 -0.00027 -0.00020 -1.93382 D11 -0.77580 0.00005 -0.00004 0.00036 0.00032 -0.77548 D12 2.38566 0.00001 -0.00005 -0.00017 -0.00022 2.38543 D13 3.14064 0.00009 0.00005 0.00094 0.00099 -3.14156 D14 -0.00025 0.00005 0.00003 0.00049 0.00052 0.00027 D15 0.00115 0.00004 0.00003 0.00032 0.00034 0.00149 D16 -3.13974 -0.00000 0.00001 -0.00013 -0.00013 -3.13987 D17 -3.14056 -0.00007 -0.00009 -0.00095 -0.00105 3.14158 D18 0.01054 -0.00001 0.00004 -0.00023 -0.00020 0.01035 D19 3.14136 0.00001 -0.00012 -0.00011 -0.00023 3.14113 D20 -0.00109 -0.00002 -0.00006 -0.00032 -0.00039 -0.00148 D21 -3.13317 0.00004 0.00007 0.00039 0.00046 -3.13271 D22 -0.00235 0.00006 -0.00010 0.00052 0.00042 -0.00193 D23 -0.00007 -0.00002 -0.00001 -0.00029 -0.00030 -0.00037 D24 -3.14041 -0.00002 -0.00001 -0.00022 -0.00023 -3.14064 D25 3.14083 0.00003 0.00001 0.00015 0.00016 3.14099 D26 0.00048 0.00003 0.00001 0.00023 0.00023 0.00072 D27 -0.00104 -0.00000 0.00003 0.00029 0.00033 -0.00072 D28 -0.00138 -0.00001 -0.00003 -0.00032 -0.00035 -0.00174 D29 -3.13989 0.00001 -0.00001 0.00004 0.00004 -3.13986 D30 3.13927 -0.00000 0.00003 0.00021 0.00025 3.13952 D31 3.13893 -0.00001 -0.00002 -0.00040 -0.00043 3.13850 D32 0.00042 0.00000 -0.00000 -0.00003 -0.00004 0.00038 D33 0.00122 -0.00001 -0.00006 -0.00045 -0.00051 0.00072 D34 3.14020 -0.00000 -0.00003 -0.00018 -0.00021 3.13999 D35 0.00096 0.00002 0.00002 0.00054 0.00055 0.00151 D36 3.13998 0.00002 -0.00000 0.00025 0.00023 3.14021 D37 -0.01254 -0.00002 0.00001 -0.00001 -0.00000 -0.01254 D38 3.13191 -0.00002 -0.00001 -0.00034 -0.00035 3.13156 D39 3.13042 0.00003 -0.00001 0.00024 0.00023 3.13066 D40 -0.00015 0.00002 0.00008 0.00047 0.00054 0.00039 D41 3.13148 0.00004 -0.00010 0.00004 -0.00008 3.13140 D42 0.00134 -0.00008 0.00007 -0.00072 -0.00063 0.00070 D43 3.13350 -0.00002 -0.00008 -0.00057 -0.00064 3.13286 D44 -3.13469 0.00000 -0.00000 0.00001 0.00001 -3.13468 D45 -1.06047 -0.00041 0.00012 -0.00234 -0.00223 -1.06270 D46 1.07446 0.00041 -0.00012 0.00238 0.00226 1.07673 D47 -3.11196 0.00003 -0.00002 0.00010 0.00008 -3.11189 D48 0.01091 0.00003 -0.00000 0.00049 0.00049 0.01140 Item Value Threshold Converged? Maximum Force 0.071791 0.000450 NO RMS Force 0.013465 0.000300 NO Maximum Displacement 0.313185 0.001800 NO RMS Displacement 0.059174 0.001200 NO Predicted change in Energy=-3.519796D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026792 -0.000005 -0.019905 2 6 0 0.018262 0.002133 1.487474 3 6 0 1.217306 -0.002597 2.203220 4 6 0 1.234434 -0.000769 3.603256 5 6 0 0.032025 0.006386 4.322261 6 6 0 -1.138817 0.012265 3.577178 7 6 0 -1.187634 0.010692 2.207190 8 1 0 -2.126353 0.006126 1.673735 9 35 0 -2.755600 0.023156 4.497262 10 8 0 -0.050478 0.010617 5.679509 11 6 0 1.154420 -0.007996 6.431719 12 1 0 0.848659 -0.007918 7.475474 13 1 0 1.739604 -0.908334 6.224017 14 1 0 1.763296 0.878267 6.231186 15 1 0 2.189206 -0.003720 4.111731 16 1 0 2.160341 -0.007590 1.670898 17 6 0 -0.367713 -1.320577 -0.653815 18 8 0 -0.099413 -1.311420 -1.985672 19 1 0 -0.396670 -2.165854 -2.336254 20 8 0 -0.869185 -2.264023 -0.103671 21 1 0 -0.667142 0.747659 -0.420899 22 1 0 1.008842 0.274126 -0.410730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507405 0.000000 3 C 2.521828 1.396431 0.000000 4 C 3.819122 2.440413 1.400142 0.000000 5 C 4.342174 2.834823 2.428025 1.401002 0.000000 6 C 3.781243 2.388681 2.727508 2.373430 1.387824 7 C 2.536710 1.404368 2.404980 2.795629 2.441538 8 H 2.739431 2.152692 3.385333 3.875304 3.416619 9 Br 5.305379 4.093114 4.587731 4.089033 2.793163 10 O 5.699948 4.192607 3.700275 2.441711 1.359760 11 C 6.549432 5.073117 4.228970 2.829603 2.389517 12 H 7.540307 6.045313 5.285129 3.891394 3.257277 13 H 6.537993 5.121212 4.154512 2.819089 2.714630 14 H 6.546980 5.129870 4.159151 2.821067 2.720565 15 H 4.663311 3.405842 2.141730 1.081733 2.167454 16 H 2.722297 2.149940 1.082916 2.142746 3.399949 17 C 1.517032 2.546302 3.523067 4.736182 5.165457 18 O 2.366426 3.715105 4.581875 5.893477 6.445456 19 H 3.199327 4.415114 5.281233 6.528850 7.016996 20 O 2.436302 2.907709 3.845678 4.825851 5.055276 21 H 1.096058 2.160434 3.316629 4.513309 4.851379 22 H 1.091932 2.158335 2.636811 4.029708 4.840151 6 7 8 9 10 6 C 0.000000 7 C 1.370858 0.000000 8 H 2.144379 1.079717 0.000000 9 Br 1.860285 2.775447 2.892845 0.000000 10 O 2.367336 3.653782 4.511707 2.952211 0.000000 11 C 3.661660 4.830342 5.779453 4.362493 1.420544 12 H 4.375750 5.648155 6.520052 4.675617 2.008552 13 H 4.017284 5.054526 6.040441 4.904714 2.084551 14 H 4.026907 5.064901 6.054780 4.915092 2.084932 15 H 3.370719 3.876923 4.956609 4.959886 2.733920 16 H 3.810347 3.390705 4.286716 5.670605 4.577884 17 C 4.502485 3.260352 3.204753 5.834485 6.479483 18 O 5.811867 4.529050 4.385848 7.131960 7.778507 19 H 6.345366 5.099594 4.877429 7.553361 8.313203 20 O 4.336224 3.258193 3.145349 5.473422 6.268129 21 H 4.092420 2.778648 2.658318 5.392112 6.175636 22 H 4.537006 3.427450 3.774423 6.190510 6.187294 11 12 13 14 15 11 C 0.000000 12 H 1.087619 0.000000 13 H 1.093705 1.780639 0.000000 14 H 1.093803 1.780488 1.786773 0.000000 15 H 2.540304 3.621029 2.341415 2.334821 0.000000 16 H 4.865932 5.950934 4.660393 4.662469 2.441007 17 C 7.365090 8.323940 7.205227 7.535208 5.566182 18 O 8.609499 9.597460 8.422794 8.705238 6.642754 19 H 9.161855 10.123119 8.911974 9.345222 7.275857 20 O 7.203885 8.092246 6.977343 7.545487 5.677354 21 H 7.130741 8.075967 7.258763 7.083383 5.409993 22 H 6.849810 7.892872 6.778798 6.711874 4.682213 16 17 18 19 20 16 H 0.000000 17 C 3.676857 0.000000 18 O 4.491877 1.358643 0.000000 19 H 5.220505 1.883065 0.970221 0.000000 20 O 4.173561 1.201758 2.245424 2.284148 0.000000 21 H 3.597314 2.102739 2.647760 3.497185 3.035076 22 H 2.395514 2.120630 2.494519 3.411248 3.172298 21 22 21 H 0.000000 22 H 1.741625 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.858988 0.362425 -0.841769 2 6 0 1.396445 0.577416 -0.546784 3 6 0 0.891420 1.866963 -0.367789 4 6 0 -0.463021 2.091367 -0.092963 5 6 0 -1.349401 1.011168 0.008562 6 6 0 -0.811750 -0.254815 -0.176564 7 6 0 0.508563 -0.506039 -0.446590 8 1 0 0.879454 -1.512105 -0.573315 9 35 0 -1.958576 -1.714117 -0.050507 10 8 0 -2.678431 1.131009 0.269837 11 6 0 -3.215231 2.430936 0.469791 12 1 0 -4.274613 2.283680 0.667123 13 1 0 -2.750707 2.925963 1.327320 14 1 0 -3.094530 3.053500 -0.421417 15 1 0 -0.805758 3.109148 0.036645 16 1 0 1.555871 2.718864 -0.441792 17 6 0 3.663296 -0.197159 0.316393 18 8 0 4.994253 -0.129032 0.052149 19 1 0 5.450351 -0.523740 0.812088 20 8 0 3.231502 -0.665196 1.335568 21 1 0 2.996431 -0.338945 -1.672752 22 1 0 3.339212 1.289910 -1.160315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9291326 0.3190614 0.2512078 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1060.7919397194 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 1.92D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 9.20D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999941 0.005058 0.000100 0.009585 Ang= 1.24 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37208729 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000689564 0.000191419 0.000624492 2 6 0.001437937 0.000218670 0.002313331 3 6 -0.006080203 0.000009475 0.004196683 4 6 -0.002095578 0.000019400 -0.004463228 5 6 0.022167500 -0.000212530 -0.003437621 6 6 -0.008382389 0.000081669 0.003748174 7 6 0.021969815 -0.000299204 -0.013690639 8 1 -0.002326480 -0.000004101 0.002632262 9 35 -0.023143234 0.000220980 0.013075845 10 8 -0.002967040 0.000018856 -0.005061672 11 6 0.000683802 -0.000008808 -0.000219457 12 1 -0.000113301 0.000000401 -0.000108855 13 1 -0.000084422 -0.000142814 -0.000042338 14 1 -0.000083950 0.000148100 -0.000050056 15 1 -0.000983696 0.000011034 0.000463621 16 1 0.000673580 0.000005211 -0.000292063 17 6 -0.000227839 -0.000895713 -0.000469538 18 8 -0.000033677 0.000053902 0.000420074 19 1 -0.000010189 0.000009448 -0.000068452 20 8 0.000209273 0.000511510 -0.000035635 21 1 0.000081307 -0.000010324 0.000135568 22 1 -0.000001654 0.000073419 0.000329504 ------------------------------------------------------------------- Cartesian Forces: Max 0.023143234 RMS 0.005644076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012020281 RMS 0.002399913 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.65D-02 DEPred=-3.52D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-01 DXNew= 8.4853D-01 1.6903D+00 Trust test= 1.04D+00 RLast= 5.63D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00535 0.00688 0.00927 0.01279 0.01431 Eigenvalues --- 0.01597 0.01771 0.01834 0.01933 0.02162 Eigenvalues --- 0.02173 0.02174 0.02199 0.02204 0.02231 Eigenvalues --- 0.04596 0.06293 0.10060 0.10351 0.10686 Eigenvalues --- 0.12049 0.12537 0.13488 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16076 Eigenvalues --- 0.21965 0.22765 0.23865 0.24983 0.24997 Eigenvalues --- 0.25000 0.25000 0.25066 0.29527 0.30614 Eigenvalues --- 0.31774 0.34125 0.34307 0.34319 0.34577 Eigenvalues --- 0.35054 0.35410 0.35509 0.35893 0.42109 Eigenvalues --- 0.42507 0.44677 0.46392 0.46432 0.46998 Eigenvalues --- 0.52140 0.53109 0.53348 0.71178 1.03991 RFO step: Lambda=-3.27391638D-03 EMin= 5.35003295D-03 Quartic linear search produced a step of 0.22703. Iteration 1 RMS(Cart)= 0.01936612 RMS(Int)= 0.00030502 Iteration 2 RMS(Cart)= 0.00046588 RMS(Int)= 0.00018119 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00018119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84858 -0.00094 0.00110 -0.00433 -0.00323 2.84535 R2 2.86677 0.00036 -0.00008 0.00146 0.00138 2.86816 R3 2.07125 -0.00011 -0.00002 -0.00037 -0.00039 2.07086 R4 2.06345 -0.00010 -0.00008 -0.00031 -0.00038 2.06307 R5 2.63887 -0.00610 0.00399 -0.02095 -0.01736 2.62151 R6 2.65387 -0.00425 0.00508 -0.01457 -0.00949 2.64438 R7 2.64589 -0.00669 0.00345 -0.02226 -0.01921 2.62668 R8 2.04641 0.00073 -0.00044 0.00270 0.00226 2.04867 R9 2.64751 -0.00399 0.00698 -0.01472 -0.00773 2.63977 R10 2.04418 -0.00065 -0.00051 -0.00176 -0.00227 2.04191 R11 2.62261 0.00190 0.04265 -0.00821 0.03489 2.65750 R12 5.27831 0.01169 0.07583 0.04758 0.12348 5.40179 R13 2.56957 -0.00532 0.00272 -0.01462 -0.01190 2.55768 R14 2.59055 0.00126 0.03925 -0.00889 0.03082 2.62137 R15 3.51543 0.00408 0.02856 0.02434 0.05266 3.56809 R16 2.04037 0.00072 -0.00086 0.00287 0.00202 2.04239 R17 5.24483 0.01202 0.07361 0.05303 0.12668 5.37151 R18 2.68444 0.00012 0.00168 -0.00087 0.00081 2.68525 R19 2.05530 -0.00007 -0.00004 -0.00024 -0.00028 2.05502 R20 2.06680 0.00008 0.00013 0.00016 0.00029 2.06709 R21 2.06699 0.00008 0.00014 0.00016 0.00030 2.06729 R22 2.56746 -0.00035 -0.00011 -0.00077 -0.00088 2.56659 R23 2.27099 -0.00051 -0.00012 -0.00051 -0.00063 2.27037 R24 1.83345 0.00002 0.00005 0.00001 0.00006 1.83352 A1 2.00162 0.00005 -0.00064 0.00067 0.00003 2.00165 A2 1.94045 -0.00005 0.00022 -0.00060 -0.00037 1.94008 A3 1.94190 -0.00030 0.00040 -0.00373 -0.00333 1.93857 A4 1.85072 0.00006 0.00001 0.00151 0.00152 1.85224 A5 1.87849 0.00021 0.00006 0.00187 0.00193 1.88042 A6 1.84129 0.00005 -0.00002 0.00056 0.00053 1.84182 A7 2.10329 0.00074 0.00094 0.00278 0.00385 2.10714 A8 2.11454 -0.00072 0.00018 -0.00369 -0.00337 2.11117 A9 2.06536 -0.00002 -0.00112 0.00091 -0.00048 2.06488 A10 2.12118 0.00025 0.01112 -0.01267 -0.00220 2.11898 A11 2.08955 -0.00004 -0.00560 0.00693 0.00165 2.09120 A12 2.07245 -0.00020 -0.00552 0.00574 0.00054 2.07300 A13 2.09749 0.00081 0.00068 0.00547 0.00591 2.10340 A14 2.07238 0.00049 -0.00047 0.00400 0.00365 2.07603 A15 2.11332 -0.00130 -0.00021 -0.00947 -0.00957 2.10375 A16 2.03595 0.00347 0.00395 0.02363 0.02764 2.06359 A17 2.66537 0.00109 -0.00506 0.01404 0.00956 2.67493 A18 2.17044 0.00049 0.00009 -0.00160 -0.00172 2.16872 A19 2.07679 -0.00396 -0.00404 -0.02203 -0.02592 2.05087 A20 1.44737 -0.00157 0.00497 -0.01244 -0.00784 1.43953 A21 2.17313 -0.00898 -0.02169 -0.04584 -0.06653 2.10660 A22 2.07326 0.00446 0.00706 0.02849 0.03565 2.10891 A23 2.08669 0.00025 0.00107 0.00161 0.00247 2.08916 A24 2.70926 0.00179 -0.00191 0.01653 0.01515 2.72441 A25 2.12318 -0.00472 -0.00813 -0.03010 -0.03811 2.08507 A26 1.48722 -0.00204 0.00084 -0.01813 -0.01761 1.46960 A27 0.90772 -0.00391 -0.00371 -0.02428 -0.02796 0.87976 A28 2.06808 -0.00141 0.00464 -0.01023 -0.00559 2.06249 A29 1.84389 -0.00019 -0.00040 -0.00141 -0.00181 1.84208 A30 1.94341 -0.00011 0.00083 -0.00143 -0.00060 1.94281 A31 1.94385 -0.00012 0.00083 -0.00153 -0.00070 1.94315 A32 1.90999 0.00009 -0.00059 0.00112 0.00053 1.91051 A33 1.90962 0.00010 -0.00060 0.00117 0.00057 1.91019 A34 1.91171 0.00022 -0.00012 0.00204 0.00191 1.91363 A35 1.93093 -0.00002 0.00031 -0.00039 -0.00008 1.93085 A36 2.21506 -0.00025 -0.00102 -0.00046 -0.00148 2.21358 A37 2.13702 0.00027 0.00071 0.00083 0.00154 2.13856 A38 1.86270 0.00011 0.00018 0.00071 0.00090 1.86360 D1 1.85900 -0.00000 -0.00000 -0.00095 -0.00095 1.85805 D2 -1.28409 0.00000 0.00015 -0.00060 -0.00046 -1.28455 D3 -2.32495 0.00008 -0.00028 0.00106 0.00078 -2.32417 D4 0.81514 0.00008 -0.00013 0.00140 0.00128 0.81642 D5 -0.27810 -0.00008 0.00009 -0.00100 -0.00091 -0.27901 D6 2.86199 -0.00008 0.00024 -0.00065 -0.00042 2.86158 D7 -2.94652 0.00006 -0.00004 0.00093 0.00089 -2.94564 D8 0.21439 0.00008 -0.00016 0.00247 0.00231 0.21670 D9 1.18845 0.00005 0.00008 0.00015 0.00023 1.18868 D10 -1.93382 0.00006 -0.00005 0.00169 0.00165 -1.93217 D11 -0.77548 -0.00013 0.00007 -0.00202 -0.00194 -0.77743 D12 2.38543 -0.00011 -0.00005 -0.00047 -0.00052 2.38491 D13 -3.14156 0.00001 0.00022 0.00031 0.00054 -3.14102 D14 0.00027 0.00000 0.00012 0.00023 0.00036 0.00062 D15 0.00149 -0.00000 0.00008 -0.00002 0.00006 0.00155 D16 -3.13987 -0.00000 -0.00003 -0.00010 -0.00012 -3.13999 D17 3.14158 0.00001 -0.00024 0.00030 0.00007 -3.14154 D18 0.01035 0.00000 -0.00004 -0.00008 -0.00012 0.01022 D19 3.14113 0.00003 -0.00005 0.00212 0.00208 -3.13998 D20 -0.00148 0.00002 -0.00009 0.00064 0.00055 -0.00093 D21 -3.13271 0.00001 0.00010 0.00026 0.00036 -3.13235 D22 -0.00193 0.00004 0.00010 0.00246 0.00256 0.00064 D23 -0.00037 -0.00001 -0.00007 -0.00048 -0.00054 -0.00092 D24 -3.14064 -0.00000 -0.00005 -0.00020 -0.00025 -3.14090 D25 3.14099 -0.00001 0.00004 -0.00040 -0.00036 3.14063 D26 0.00072 -0.00000 0.00005 -0.00012 -0.00007 0.00065 D27 -0.00072 0.00000 0.00007 0.00029 0.00035 -0.00037 D28 -0.00174 -0.00001 -0.00008 -0.00077 -0.00085 -0.00259 D29 -3.13986 0.00002 0.00001 0.00069 0.00069 -3.13917 D30 3.13952 -0.00001 0.00006 0.00001 0.00006 3.13959 D31 3.13850 -0.00001 -0.00010 -0.00104 -0.00114 3.13736 D32 0.00038 0.00001 -0.00001 0.00042 0.00041 0.00079 D33 0.00072 0.00001 -0.00012 0.00038 0.00027 0.00098 D34 3.13999 0.00000 -0.00005 0.00003 -0.00002 3.13997 D35 0.00151 0.00002 0.00012 0.00138 0.00149 0.00300 D36 3.14021 -0.00000 0.00005 0.00016 0.00020 3.14041 D37 -0.01254 -0.00000 -0.00000 -0.00014 -0.00013 -0.01267 D38 3.13156 0.00001 -0.00008 0.00021 0.00014 3.13170 D39 3.13066 0.00001 0.00005 0.00049 0.00054 3.13120 D40 0.00039 -0.00002 0.00012 -0.00086 -0.00073 -0.00034 D41 3.13140 0.00002 -0.00002 -0.00027 -0.00029 3.13111 D42 0.00070 -0.00004 -0.00014 -0.00246 -0.00261 -0.00190 D43 3.13286 -0.00001 -0.00014 -0.00055 -0.00069 3.13217 D44 -3.13468 -0.00000 0.00000 -0.00016 -0.00016 -3.13484 D45 -1.06270 -0.00006 -0.00051 -0.00042 -0.00093 -1.06363 D46 1.07673 0.00006 0.00051 0.00010 0.00061 1.07734 D47 -3.11189 0.00003 0.00002 0.00175 0.00177 -3.11012 D48 0.01140 0.00001 0.00011 0.00027 0.00038 0.01178 Item Value Threshold Converged? Maximum Force 0.012020 0.000450 NO RMS Force 0.002400 0.000300 NO Maximum Displacement 0.123693 0.001800 NO RMS Displacement 0.019423 0.001200 NO Predicted change in Energy=-1.948233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034751 0.000600 -0.012375 2 6 0 0.028120 0.002562 1.493303 3 6 0 1.217422 -0.003100 2.207429 4 6 0 1.227763 -0.002059 3.597368 5 6 0 0.029679 0.005878 4.315619 6 6 0 -1.177957 0.013187 3.595062 7 6 0 -1.174977 0.011333 2.207899 8 1 0 -2.114813 0.007195 1.674244 9 35 0 -2.821056 0.026903 4.525198 10 8 0 -0.048594 0.010146 5.666812 11 6 0 1.162954 -0.009531 6.409059 12 1 0 0.864154 -0.009121 7.454673 13 1 0 1.744813 -0.911102 6.196602 14 1 0 1.770109 0.876941 6.203439 15 1 0 2.177151 -0.005962 4.113312 16 1 0 2.163752 -0.008421 1.678534 17 6 0 -0.360477 -1.320597 -0.646283 18 8 0 -0.092860 -1.311507 -1.977805 19 1 0 -0.391647 -2.165053 -2.329343 20 8 0 -0.862935 -2.262254 -0.094701 21 1 0 -0.658506 0.749350 -0.411950 22 1 0 1.017334 0.275235 -0.400932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505693 0.000000 3 C 2.515205 1.387245 0.000000 4 C 3.801779 2.422035 1.389977 0.000000 5 C 4.328000 2.822319 2.419768 1.396909 0.000000 6 C 3.805839 2.423246 2.768326 2.405769 1.406286 7 C 2.528472 1.399345 2.392442 2.775601 2.427697 8 H 2.732279 2.150563 3.374638 3.856333 3.402309 9 Br 5.361520 4.160623 4.656421 4.153871 2.858506 10 O 5.679806 4.174221 3.683789 2.431427 1.353465 11 C 6.519797 5.045062 4.201987 2.812448 2.380554 12 H 7.512976 6.019719 5.259126 3.874412 3.248112 13 H 6.504376 5.089483 4.125059 2.801735 2.705667 14 H 6.512740 5.097494 4.128925 2.803281 2.711404 15 H 4.648786 3.388636 2.133888 1.080533 2.157013 16 H 2.718805 2.143678 1.084112 2.134956 3.392446 17 C 1.517764 2.545502 3.516992 4.719070 5.150944 18 O 2.366606 3.713489 4.576566 5.877181 6.430996 19 H 3.200033 4.414451 5.276879 6.513596 7.003283 20 O 2.435801 2.906050 3.838159 4.807377 5.039058 21 H 1.095853 2.158504 3.308540 4.494136 4.834901 22 H 1.091729 2.154303 2.630790 4.013424 4.826373 6 7 8 9 10 6 C 0.000000 7 C 1.387167 0.000000 8 H 2.137118 1.080785 0.000000 9 Br 1.888152 2.842481 2.937194 0.000000 10 O 2.359581 3.637695 4.495539 2.998351 0.000000 11 C 3.660459 4.807921 5.758689 4.407107 1.420973 12 H 4.366614 5.629131 6.502912 4.707854 2.007468 13 H 4.020560 5.028500 6.015954 4.951828 2.084630 14 H 4.029987 5.038566 6.030147 4.961638 2.084941 15 H 3.394952 3.855860 4.936616 5.015257 2.714325 16 H 3.852345 3.380492 4.278595 5.740475 4.560831 17 C 4.520647 3.253275 3.197744 5.883402 6.459359 18 O 5.830016 4.521172 4.377754 7.177983 7.758150 19 H 6.360942 5.092821 4.869977 7.595488 8.293834 20 O 4.346403 3.250928 3.137956 5.515247 6.246758 21 H 4.107056 2.770383 2.650251 5.438197 6.153842 22 H 4.566830 3.417875 3.766769 6.249934 6.166360 11 12 13 14 15 11 C 0.000000 12 H 1.087470 0.000000 13 H 1.093859 1.780975 0.000000 14 H 1.093960 1.780856 1.788235 0.000000 15 H 2.509793 3.590079 2.312205 2.305175 0.000000 16 H 4.835231 5.920535 4.626368 4.627481 2.434816 17 C 7.336046 8.297299 7.171123 7.502483 5.551717 18 O 8.579726 9.569939 8.387986 8.671373 6.630166 19 H 9.133604 10.097131 8.878547 9.313178 7.264172 20 O 7.174809 8.065513 6.943087 7.513590 5.660419 21 H 7.100689 8.048449 7.225373 7.048250 5.393464 22 H 6.817497 7.862242 6.742706 6.674311 4.669330 16 17 18 19 20 16 H 0.000000 17 C 3.674005 0.000000 18 O 4.489894 1.358180 0.000000 19 H 5.219598 1.883287 0.970255 0.000000 20 O 4.169527 1.201426 2.245666 2.285866 0.000000 21 H 3.592977 2.104380 2.649337 3.498765 3.035161 22 H 2.391425 2.122555 2.497360 3.414528 3.173017 21 22 21 H 0.000000 22 H 1.741651 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869126 0.341719 -0.842666 2 6 0 1.412367 0.581527 -0.546932 3 6 0 0.928035 1.869049 -0.367608 4 6 0 -0.413764 2.106588 -0.093402 5 6 0 -1.315776 1.044789 0.008143 6 6 0 -0.828698 -0.261738 -0.174569 7 6 0 0.512867 -0.485755 -0.447065 8 1 0 0.867595 -1.498713 -0.574267 9 35 0 -2.013228 -1.726738 -0.048940 10 8 0 -2.636000 1.188930 0.269099 11 6 0 -3.141013 2.502108 0.468326 12 1 0 -4.203134 2.378895 0.666588 13 1 0 -2.663901 2.985779 1.325621 14 1 0 -3.006433 3.119957 -0.424365 15 1 0 -0.748200 3.125569 0.038437 16 1 0 1.603183 2.714073 -0.441142 17 6 0 3.665179 -0.231031 0.315723 18 8 0 4.996454 -0.184704 0.050744 19 1 0 5.447204 -0.588028 0.809394 20 8 0 3.224756 -0.692551 1.333785 21 1 0 2.993446 -0.360972 -1.674329 22 1 0 3.361603 1.262324 -1.161766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9071450 0.3176746 0.2486984 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1055.5052154995 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 1.87D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 9.29D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999976 0.000436 -0.000260 0.006859 Ang= 0.79 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. SCF Done: E(RB3LYP) = -3148.37470362 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000778028 0.000083231 -0.000129175 2 6 -0.002468117 0.000137781 0.000356056 3 6 0.000554593 -0.000065042 -0.000252937 4 6 -0.001673087 0.000043995 0.001231530 5 6 0.000340714 -0.000062582 -0.003539651 6 6 0.008818690 -0.000000821 -0.006517343 7 6 0.004099863 -0.000169101 0.002229952 8 1 -0.001399352 0.000039933 0.000507083 9 35 -0.007224938 0.000094090 0.003924288 10 8 0.000075898 -0.000023151 0.000479896 11 6 -0.000213973 0.000016160 0.001166193 12 1 0.000208844 -0.000002536 0.000124914 13 1 -0.000100533 0.000041316 0.000034274 14 1 -0.000095940 -0.000038933 0.000037065 15 1 -0.000372621 0.000017016 0.000594040 16 1 0.000157473 -0.000001637 -0.000076452 17 6 -0.000128998 0.000048000 -0.000179430 18 8 -0.000002000 -0.000076422 0.000125876 19 1 0.000004696 0.000013840 -0.000020374 20 8 0.000113906 -0.000011856 -0.000054490 21 1 0.000022284 -0.000083129 -0.000063649 22 1 0.000060626 -0.000000152 0.000022333 ------------------------------------------------------------------- Cartesian Forces: Max 0.008818690 RMS 0.001900736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005966449 RMS 0.000989068 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.62D-03 DEPred=-1.95D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 1.4270D+00 6.5438D-01 Trust test= 1.34D+00 RLast= 2.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00535 0.00688 0.00928 0.01284 0.01431 Eigenvalues --- 0.01597 0.01766 0.01829 0.01930 0.02162 Eigenvalues --- 0.02173 0.02174 0.02199 0.02203 0.02231 Eigenvalues --- 0.04596 0.06298 0.08839 0.10065 0.10352 Eigenvalues --- 0.10701 0.12100 0.13488 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16013 0.16103 Eigenvalues --- 0.21967 0.22741 0.23857 0.24971 0.24998 Eigenvalues --- 0.25000 0.25007 0.25397 0.29728 0.30615 Eigenvalues --- 0.31803 0.34125 0.34307 0.34319 0.34577 Eigenvalues --- 0.35054 0.35410 0.35506 0.35894 0.42063 Eigenvalues --- 0.42508 0.46201 0.46297 0.46540 0.47263 Eigenvalues --- 0.53107 0.53347 0.53401 0.71649 1.03991 RFO step: Lambda=-2.57938412D-04 EMin= 5.35010580D-03 Quartic linear search produced a step of 0.05162. Iteration 1 RMS(Cart)= 0.01086408 RMS(Int)= 0.00004492 Iteration 2 RMS(Cart)= 0.00007460 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84535 0.00030 -0.00017 0.00110 0.00093 2.84628 R2 2.86816 0.00008 0.00007 0.00027 0.00034 2.86849 R3 2.07086 -0.00005 -0.00002 -0.00015 -0.00017 2.07069 R4 2.06307 0.00005 -0.00002 0.00013 0.00011 2.06318 R5 2.62151 0.00111 -0.00090 0.00327 0.00236 2.62388 R6 2.64438 -0.00252 -0.00049 -0.00532 -0.00581 2.63857 R7 2.62668 0.00119 -0.00099 0.00353 0.00253 2.62921 R8 2.04867 0.00017 0.00012 0.00046 0.00058 2.04925 R9 2.63977 -0.00215 -0.00040 -0.00402 -0.00442 2.63535 R10 2.04191 -0.00004 -0.00012 -0.00017 -0.00029 2.04162 R11 2.65750 -0.00264 0.00180 -0.00118 0.00064 2.65813 R12 5.40179 0.00099 0.00637 0.00856 0.01494 5.41673 R13 2.55768 0.00185 -0.00061 0.00394 0.00333 2.56101 R14 2.62137 -0.00396 0.00159 -0.00420 -0.00260 2.61877 R15 3.56809 0.00597 0.00272 0.01341 0.01613 3.58422 R16 2.04239 0.00097 0.00010 0.00276 0.00286 2.04525 R17 5.37151 0.00088 0.00654 0.00715 0.01369 5.38520 R18 2.68525 0.00054 0.00004 0.00149 0.00154 2.68679 R19 2.05502 0.00006 -0.00001 0.00018 0.00017 2.05519 R20 2.06709 -0.00009 0.00002 -0.00027 -0.00026 2.06683 R21 2.06729 -0.00009 0.00002 -0.00027 -0.00025 2.06703 R22 2.56659 -0.00010 -0.00005 -0.00022 -0.00027 2.56632 R23 2.27037 -0.00006 -0.00003 -0.00007 -0.00011 2.27026 R24 1.83352 -0.00001 0.00000 -0.00001 -0.00000 1.83351 A1 2.00165 0.00018 0.00000 0.00082 0.00082 2.00247 A2 1.94008 0.00004 -0.00002 0.00089 0.00087 1.94095 A3 1.93857 -0.00009 -0.00017 -0.00080 -0.00097 1.93760 A4 1.85224 -0.00010 0.00008 -0.00027 -0.00020 1.85205 A5 1.88042 -0.00007 0.00010 -0.00070 -0.00060 1.87981 A6 1.84182 0.00003 0.00003 -0.00001 0.00002 1.84184 A7 2.10714 0.00118 0.00020 0.00492 0.00513 2.11226 A8 2.11117 -0.00057 -0.00017 -0.00255 -0.00272 2.10845 A9 2.06488 -0.00061 -0.00002 -0.00237 -0.00240 2.06248 A10 2.11898 -0.00062 -0.00011 -0.00005 -0.00018 2.11880 A11 2.09120 0.00032 0.00009 0.00008 0.00018 2.09138 A12 2.07300 0.00030 0.00003 -0.00004 0.00000 2.07300 A13 2.10340 -0.00025 0.00031 -0.00022 0.00007 2.10348 A14 2.07603 0.00084 0.00019 0.00481 0.00501 2.08104 A15 2.10375 -0.00059 -0.00049 -0.00459 -0.00508 2.09867 A16 2.06359 -0.00085 0.00143 -0.00178 -0.00035 2.06325 A17 2.67493 0.00078 0.00049 0.00042 0.00093 2.67586 A18 2.16872 0.00101 -0.00009 0.00472 0.00463 2.17335 A19 2.05087 -0.00016 -0.00134 -0.00294 -0.00428 2.04659 A20 1.43953 -0.00179 -0.00040 -0.00515 -0.00556 1.43397 A21 2.10660 0.00233 -0.00343 0.00274 -0.00068 2.10592 A22 2.10891 -0.00000 0.00184 0.00168 0.00353 2.11244 A23 2.08916 0.00030 0.00013 0.00360 0.00372 2.09288 A24 2.72441 0.00141 0.00078 0.00382 0.00461 2.72901 A25 2.08507 -0.00030 -0.00197 -0.00526 -0.00724 2.07783 A26 1.46960 -0.00171 -0.00091 -0.00741 -0.00832 1.46129 A27 0.87976 -0.00071 -0.00144 -0.00160 -0.00302 0.87674 A28 2.06249 0.00292 -0.00029 0.01282 0.01253 2.07503 A29 1.84208 0.00037 -0.00009 0.00244 0.00235 1.84443 A30 1.94281 -0.00010 -0.00003 -0.00058 -0.00061 1.94220 A31 1.94315 -0.00009 -0.00004 -0.00048 -0.00052 1.94263 A32 1.91051 -0.00011 0.00003 -0.00076 -0.00073 1.90978 A33 1.91019 -0.00012 0.00003 -0.00076 -0.00073 1.90946 A34 1.91363 0.00005 0.00010 0.00018 0.00028 1.91390 A35 1.93085 0.00002 -0.00000 0.00015 0.00014 1.93099 A36 2.21358 0.00005 -0.00008 0.00013 0.00005 2.21363 A37 2.13856 -0.00007 0.00008 -0.00014 -0.00007 2.13849 A38 1.86360 0.00004 0.00005 0.00031 0.00035 1.86395 D1 1.85805 -0.00005 -0.00005 -0.00541 -0.00545 1.85260 D2 -1.28455 -0.00005 -0.00002 -0.00562 -0.00565 -1.29019 D3 -2.32417 -0.00002 0.00004 -0.00450 -0.00446 -2.32863 D4 0.81642 -0.00002 0.00007 -0.00472 -0.00465 0.81177 D5 -0.27901 -0.00002 -0.00005 -0.00445 -0.00450 -0.28351 D6 2.86158 -0.00003 -0.00002 -0.00467 -0.00469 2.85689 D7 -2.94564 0.00007 0.00005 0.00246 0.00250 -2.94313 D8 0.21670 0.00000 0.00012 -0.00529 -0.00517 0.21153 D9 1.18868 -0.00002 0.00001 0.00099 0.00100 1.18968 D10 -1.93217 -0.00009 0.00009 -0.00675 -0.00667 -1.93884 D11 -0.77743 0.00002 -0.00010 0.00144 0.00134 -0.77608 D12 2.38491 -0.00005 -0.00003 -0.00630 -0.00633 2.37858 D13 -3.14102 -0.00001 0.00003 -0.00042 -0.00039 -3.14141 D14 0.00062 -0.00001 0.00002 -0.00029 -0.00028 0.00035 D15 0.00155 -0.00001 0.00000 -0.00020 -0.00020 0.00135 D16 -3.13999 -0.00000 -0.00001 -0.00008 -0.00009 -3.14008 D17 -3.14154 0.00002 0.00000 0.00110 0.00110 -3.14044 D18 0.01022 -0.00002 -0.00001 -0.00109 -0.00110 0.00912 D19 -3.13998 0.00003 0.00011 0.00169 0.00180 -3.13817 D20 -0.00093 0.00002 0.00003 0.00089 0.00092 -0.00001 D21 -3.13235 -0.00002 0.00002 -0.00130 -0.00129 -3.13364 D22 0.00064 0.00002 0.00013 0.00148 0.00162 0.00225 D23 -0.00092 0.00000 -0.00003 -0.00004 -0.00007 -0.00098 D24 -3.14090 0.00001 -0.00001 0.00008 0.00007 -3.14083 D25 3.14063 -0.00000 -0.00002 -0.00016 -0.00018 3.14045 D26 0.00065 0.00000 -0.00000 -0.00004 -0.00004 0.00060 D27 -0.00037 -0.00001 0.00002 -0.00038 -0.00036 -0.00073 D28 -0.00259 -0.00001 -0.00004 -0.00055 -0.00059 -0.00318 D29 -3.13917 0.00000 0.00004 0.00019 0.00023 -3.13894 D30 3.13959 -0.00001 0.00000 -0.00049 -0.00049 3.13910 D31 3.13736 -0.00001 -0.00006 -0.00066 -0.00072 3.13664 D32 0.00079 0.00000 0.00002 0.00008 0.00010 0.00089 D33 0.00098 0.00002 0.00001 0.00106 0.00107 0.00206 D34 3.13997 0.00001 -0.00000 0.00054 0.00054 3.14051 D35 0.00300 0.00001 0.00008 0.00077 0.00084 0.00383 D36 3.14041 0.00000 0.00001 0.00016 0.00017 3.14057 D37 -0.01267 -0.00000 -0.00001 -0.00022 -0.00022 -0.01290 D38 3.13170 0.00001 0.00001 0.00035 0.00036 3.13205 D39 3.13120 -0.00000 0.00003 0.00012 0.00015 3.13134 D40 -0.00034 -0.00003 -0.00004 -0.00134 -0.00137 -0.00171 D41 3.13111 0.00001 -0.00002 0.00090 0.00087 3.13198 D42 -0.00190 -0.00002 -0.00013 -0.00139 -0.00153 -0.00343 D43 3.13217 0.00002 -0.00004 0.00105 0.00101 3.13319 D44 -3.13484 0.00000 -0.00001 -0.00009 -0.00010 -3.13494 D45 -1.06363 0.00003 -0.00005 0.00015 0.00010 -1.06353 D46 1.07734 -0.00004 0.00003 -0.00038 -0.00035 1.07699 D47 -3.11012 -0.00003 0.00009 -0.00342 -0.00332 -3.11344 D48 0.01178 0.00004 0.00002 0.00394 0.00396 0.01574 Item Value Threshold Converged? Maximum Force 0.005966 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.047004 0.001800 NO RMS Displacement 0.010860 0.001200 NO Predicted change in Energy=-1.348449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027951 0.001156 -0.018611 2 6 0 0.031389 0.002609 1.487569 3 6 0 1.222876 -0.003498 2.200479 4 6 0 1.235149 -0.002427 3.591741 5 6 0 0.040120 0.006053 4.310529 6 6 0 -1.168596 0.014337 3.591138 7 6 0 -1.166226 0.011589 2.205352 8 1 0 -2.111457 0.009045 1.678186 9 35 0 -2.817973 0.029186 4.527497 10 8 0 -0.042542 0.010682 5.663224 11 6 0 1.157876 -0.009285 6.424849 12 1 0 0.845116 -0.008182 7.466464 13 1 0 1.742041 -0.911293 6.221476 14 1 0 1.768340 0.876691 6.227785 15 1 0 2.182524 -0.006600 4.111051 16 1 0 2.168740 -0.009091 1.670128 17 6 0 -0.364452 -1.321560 -0.651533 18 8 0 -0.102668 -1.310899 -1.984059 19 1 0 -0.396489 -2.166665 -2.334378 20 8 0 -0.853818 -2.268245 -0.096919 21 1 0 -0.670862 0.746754 -0.414136 22 1 0 1.007144 0.280267 -0.412668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506185 0.000000 3 C 2.520363 1.388496 0.000000 4 C 3.806833 2.424171 1.391316 0.000000 5 C 4.329160 2.822976 2.418949 1.394569 0.000000 6 C 3.802918 2.421798 2.766476 2.403803 1.406622 7 C 2.524317 1.396271 2.389154 2.772881 2.426329 8 H 2.730613 2.151317 3.375015 3.855074 3.399783 9 Br 5.363503 4.166621 4.663104 4.159860 2.866410 10 O 5.682280 4.176317 3.686744 2.433867 1.355226 11 C 6.541789 5.064172 4.224873 2.834170 2.391644 12 H 7.529555 6.034025 5.279519 3.894309 3.257015 13 H 6.535239 5.115801 4.154760 2.828159 2.718414 14 H 6.543163 5.123541 4.158300 2.829465 2.724083 15 H 4.657934 3.392658 2.138041 1.080380 2.151708 16 H 2.726705 2.145165 1.084418 2.136407 3.391603 17 C 1.517942 2.546737 3.520067 4.722733 5.152504 18 O 2.366756 3.714226 4.580036 5.881445 6.432464 19 H 3.200371 4.415440 5.278879 6.516522 7.004722 20 O 2.435945 2.907056 3.836636 4.806655 5.039559 21 H 1.095763 2.159489 3.314414 4.499022 4.834935 22 H 1.091789 2.154087 2.637347 4.020845 4.828967 6 7 8 9 10 6 C 0.000000 7 C 1.385791 0.000000 8 H 2.132698 1.082300 0.000000 9 Br 1.896690 2.849726 2.935667 0.000000 10 O 2.358294 3.635869 4.490093 2.998872 0.000000 11 C 3.666462 4.817265 5.763652 4.405542 1.421786 12 H 4.367344 5.632512 6.499676 4.696504 2.009967 13 H 4.030791 5.043707 6.028097 4.954573 2.084807 14 H 4.039945 5.053717 6.041895 4.964223 2.085185 15 H 3.391276 3.853070 4.935317 5.017935 2.713016 16 H 3.850797 3.377704 4.280243 5.747462 4.564534 17 C 4.520124 3.252986 3.201582 5.887837 6.461784 18 O 5.828831 4.520099 4.380585 7.181161 7.760872 19 H 6.361184 5.093764 4.876013 7.600702 8.296250 20 O 4.348682 3.255103 3.149398 5.524611 6.247474 21 H 4.101999 2.765424 2.645249 5.435506 6.153933 22 H 4.564540 3.413173 3.764426 6.252982 6.171789 11 12 13 14 15 11 C 0.000000 12 H 1.087559 0.000000 13 H 1.093722 1.780472 0.000000 14 H 1.093826 1.780357 1.788188 0.000000 15 H 2.530527 3.612127 2.338030 2.330732 0.000000 16 H 4.860989 5.945544 4.659486 4.660168 2.440964 17 C 7.356271 8.312033 7.200269 7.530347 5.558634 18 O 8.601912 9.586853 8.419824 8.701759 6.638800 19 H 9.153928 10.112228 8.907969 9.341260 7.270540 20 O 7.189108 8.074592 6.964332 7.534469 5.660515 21 H 7.119522 8.060520 7.252763 7.076844 5.402469 22 H 6.845304 7.886075 6.780247 6.710496 4.682718 16 17 18 19 20 16 H 0.000000 17 C 3.678280 0.000000 18 O 4.495228 1.358039 0.000000 19 H 5.222221 1.883401 0.970253 0.000000 20 O 4.166784 1.201369 2.245448 2.285977 0.000000 21 H 3.602610 2.104321 2.649799 3.500089 3.037157 22 H 2.402305 2.122306 2.496550 3.413302 3.171402 21 22 21 H 0.000000 22 H 1.741642 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871952 0.336065 -0.844251 2 6 0 1.416107 0.583616 -0.547895 3 6 0 0.931229 1.872388 -0.369348 4 6 0 -0.411935 2.109996 -0.095096 5 6 0 -1.312259 1.049885 0.006906 6 6 0 -0.824467 -0.256778 -0.175513 7 6 0 0.516220 -0.479175 -0.446651 8 1 0 0.865165 -1.495801 -0.573466 9 35 0 -2.013830 -1.728783 -0.048824 10 8 0 -2.635003 1.187945 0.267527 11 6 0 -3.162816 2.492585 0.469521 12 1 0 -4.223383 2.353380 0.666000 13 1 0 -2.694859 2.981453 1.328737 14 1 0 -3.036858 3.114576 -0.421387 15 1 0 -0.751641 3.127062 0.036805 16 1 0 1.606333 2.717781 -0.443556 17 6 0 3.668743 -0.231578 0.316375 18 8 0 4.999625 -0.189027 0.049516 19 1 0 5.451117 -0.586036 0.811048 20 8 0 3.229319 -0.679951 1.340658 21 1 0 2.993227 -0.372072 -1.671615 22 1 0 3.366773 1.253283 -1.169621 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9067800 0.3168220 0.2482400 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1054.5132703979 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 1.88D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 9.22D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000351 0.000113 -0.000437 Ang= 0.07 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37486826 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247229 0.000128811 -0.000033863 2 6 -0.000394581 0.000050809 -0.000013768 3 6 0.000569747 -0.000066563 -0.000356333 4 6 -0.000736364 0.000023393 0.000365733 5 6 -0.001726636 0.000006931 -0.000910354 6 6 0.007249849 -0.000121386 -0.004112351 7 6 -0.000273116 0.000005334 0.002575675 8 1 -0.000297714 -0.000001040 0.000405406 9 35 -0.004309439 0.000087808 0.002160040 10 8 -0.000338824 -0.000011734 0.000307892 11 6 0.000000736 0.000005758 -0.000732433 12 1 -0.000135347 0.000002322 -0.000097028 13 1 0.000049851 -0.000031736 -0.000051174 14 1 0.000047218 0.000031765 -0.000052419 15 1 0.000171136 0.000007278 0.000330594 16 1 -0.000017817 0.000000528 0.000036157 17 6 0.000836753 -0.000357791 0.000190930 18 8 -0.000244981 0.000136065 -0.000021760 19 1 -0.000006207 0.000012520 0.000018126 20 8 -0.000268740 0.000080098 -0.000044670 21 1 0.000036884 0.000040495 0.000117687 22 1 0.000034822 -0.000029664 -0.000082088 ------------------------------------------------------------------- Cartesian Forces: Max 0.007249849 RMS 0.001272373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004058499 RMS 0.000626604 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.65D-04 DEPred=-1.35D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 1.4270D+00 1.1955D-01 Trust test= 1.22D+00 RLast= 3.98D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00533 0.00680 0.00962 0.01283 0.01431 Eigenvalues --- 0.01595 0.01764 0.01829 0.01929 0.02162 Eigenvalues --- 0.02173 0.02174 0.02199 0.02204 0.02231 Eigenvalues --- 0.04589 0.06296 0.07247 0.10070 0.10361 Eigenvalues --- 0.10690 0.12130 0.13525 0.15588 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16082 Eigenvalues --- 0.21977 0.22734 0.23806 0.24746 0.24998 Eigenvalues --- 0.25000 0.25019 0.29475 0.30591 0.30981 Eigenvalues --- 0.32042 0.34124 0.34311 0.34342 0.34576 Eigenvalues --- 0.35059 0.35399 0.35420 0.36055 0.41014 Eigenvalues --- 0.42339 0.43105 0.46299 0.46876 0.48431 Eigenvalues --- 0.51691 0.53114 0.53348 0.63522 1.03995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.57265037D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.47096 -0.47096 Iteration 1 RMS(Cart)= 0.00858551 RMS(Int)= 0.00010059 Iteration 2 RMS(Cart)= 0.00015026 RMS(Int)= 0.00003682 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84628 -0.00014 0.00044 -0.00052 -0.00008 2.84620 R2 2.86849 -0.00003 0.00016 -0.00009 0.00007 2.86857 R3 2.07069 -0.00004 -0.00008 -0.00016 -0.00024 2.07045 R4 2.06318 0.00005 0.00005 0.00019 0.00024 2.06342 R5 2.62388 0.00017 0.00111 0.00098 0.00209 2.62597 R6 2.63857 0.00009 -0.00274 0.00041 -0.00233 2.63624 R7 2.62921 0.00012 0.00119 0.00069 0.00188 2.63108 R8 2.04925 -0.00003 0.00027 -0.00009 0.00018 2.04943 R9 2.63535 -0.00058 -0.00208 -0.00140 -0.00348 2.63187 R10 2.04162 0.00031 -0.00014 0.00100 0.00086 2.04248 R11 2.65813 -0.00276 0.00030 -0.00324 -0.00294 2.65519 R12 5.41673 0.00044 0.00703 0.00835 0.01539 5.43212 R13 2.56101 -0.00060 0.00157 -0.00141 0.00016 2.56116 R14 2.61877 -0.00273 -0.00122 -0.00327 -0.00449 2.61427 R15 3.58422 0.00406 0.00760 0.01102 0.01862 3.60284 R16 2.04525 0.00006 0.00135 0.00029 0.00164 2.04689 R17 5.38520 0.00006 0.00645 0.00413 0.01058 5.39578 R18 2.68679 -0.00053 0.00072 -0.00138 -0.00066 2.68613 R19 2.05519 -0.00005 0.00008 -0.00020 -0.00012 2.05506 R20 2.06683 0.00006 -0.00012 0.00024 0.00012 2.06696 R21 2.06703 0.00006 -0.00012 0.00024 0.00012 2.06715 R22 2.56632 -0.00004 -0.00013 -0.00015 -0.00027 2.56605 R23 2.27026 0.00003 -0.00005 0.00001 -0.00004 2.27021 R24 1.83351 -0.00002 -0.00000 -0.00003 -0.00003 1.83348 A1 2.00247 -0.00010 0.00039 -0.00066 -0.00028 2.00219 A2 1.94095 -0.00011 0.00041 -0.00112 -0.00071 1.94024 A3 1.93760 0.00013 -0.00046 0.00095 0.00050 1.93810 A4 1.85205 0.00018 -0.00009 0.00166 0.00157 1.85362 A5 1.87981 -0.00008 -0.00028 -0.00092 -0.00120 1.87861 A6 1.84184 -0.00001 0.00001 0.00017 0.00018 1.84202 A7 2.11226 0.00001 0.00241 0.00009 0.00250 2.11476 A8 2.10845 0.00009 -0.00128 -0.00001 -0.00129 2.10715 A9 2.06248 -0.00010 -0.00113 -0.00007 -0.00120 2.06127 A10 2.11880 -0.00064 -0.00009 -0.00118 -0.00127 2.11753 A11 2.09138 0.00034 0.00008 0.00079 0.00088 2.09226 A12 2.07300 0.00030 0.00000 0.00039 0.00039 2.07339 A13 2.10348 -0.00007 0.00004 -0.00014 -0.00011 2.10337 A14 2.08104 0.00025 0.00236 0.00210 0.00446 2.08550 A15 2.09867 -0.00018 -0.00239 -0.00196 -0.00436 2.09431 A16 2.06325 -0.00024 -0.00016 0.00042 0.00026 2.06350 A17 2.67586 0.00076 0.00044 0.00122 0.00165 2.67751 A18 2.17335 -0.00043 0.00218 -0.00140 0.00078 2.17413 A19 2.04659 0.00066 -0.00202 0.00098 -0.00104 2.04555 A20 1.43397 -0.00033 -0.00262 0.00017 -0.00244 1.43153 A21 2.10592 0.00156 -0.00032 0.00144 0.00112 2.10704 A22 2.11244 -0.00051 0.00166 -0.00046 0.00121 2.11365 A23 2.09288 0.00029 0.00175 0.00312 0.00487 2.09775 A24 2.72901 0.00066 0.00217 0.00203 0.00419 2.73320 A25 2.07783 0.00022 -0.00341 -0.00266 -0.00607 2.07176 A26 1.46129 -0.00095 -0.00392 -0.00514 -0.00906 1.45223 A27 0.87674 -0.00060 -0.00142 -0.00186 -0.00327 0.87346 A28 2.07503 -0.00182 0.00590 -0.00847 -0.00257 2.07246 A29 1.84443 -0.00022 0.00111 -0.00181 -0.00071 1.84373 A30 1.94220 0.00002 -0.00029 0.00025 -0.00004 1.94216 A31 1.94263 0.00001 -0.00024 0.00021 -0.00003 1.94259 A32 1.90978 0.00010 -0.00035 0.00067 0.00032 1.91010 A33 1.90946 0.00010 -0.00034 0.00068 0.00033 1.90979 A34 1.91390 -0.00001 0.00013 -0.00002 0.00011 1.91402 A35 1.93099 -0.00007 0.00006 -0.00049 -0.00065 1.93034 A36 2.21363 0.00004 0.00002 -0.00009 -0.00029 2.21335 A37 2.13849 0.00003 -0.00003 0.00009 -0.00016 2.13832 A38 1.86395 -0.00003 0.00017 -0.00017 -0.00000 1.86395 D1 1.85260 -0.00009 -0.00257 -0.00704 -0.00961 1.84299 D2 -1.29019 -0.00008 -0.00266 -0.00662 -0.00929 -1.29948 D3 -2.32863 -0.00001 -0.00210 -0.00618 -0.00828 -2.33690 D4 0.81177 -0.00001 -0.00219 -0.00576 -0.00796 0.80381 D5 -0.28351 -0.00001 -0.00212 -0.00607 -0.00819 -0.29170 D6 2.85689 -0.00000 -0.00221 -0.00566 -0.00787 2.84902 D7 -2.94313 -0.00022 0.00118 -0.02790 -0.02672 -2.96985 D8 0.21153 0.00009 -0.00243 0.01410 0.01166 0.22319 D9 1.18968 -0.00014 0.00047 -0.02727 -0.02680 1.16288 D10 -1.93884 0.00017 -0.00314 0.01472 0.01158 -1.92726 D11 -0.77608 -0.00018 0.00063 -0.02783 -0.02719 -0.80328 D12 2.37858 0.00013 -0.00298 0.01417 0.01119 2.38977 D13 -3.14141 0.00000 -0.00018 0.00041 0.00023 -3.14118 D14 0.00035 0.00000 -0.00013 0.00019 0.00006 0.00041 D15 0.00135 -0.00000 -0.00009 0.00000 -0.00009 0.00127 D16 -3.14008 -0.00000 -0.00004 -0.00021 -0.00025 -3.14033 D17 -3.14044 -0.00001 0.00052 -0.00080 -0.00029 -3.14073 D18 0.00912 0.00000 -0.00052 -0.00004 -0.00056 0.00856 D19 -3.13817 0.00002 0.00085 0.00179 0.00264 -3.13553 D20 -0.00001 -0.00001 0.00043 -0.00040 0.00002 0.00001 D21 -3.13364 0.00000 -0.00061 0.00037 -0.00025 -3.13388 D22 0.00225 0.00002 0.00076 0.00219 0.00296 0.00521 D23 -0.00098 0.00000 -0.00003 -0.00014 -0.00017 -0.00115 D24 -3.14083 0.00000 0.00003 -0.00022 -0.00019 -3.14101 D25 3.14045 0.00000 -0.00008 0.00007 -0.00001 3.14044 D26 0.00060 0.00000 -0.00002 -0.00001 -0.00002 0.00058 D27 -0.00073 0.00001 -0.00017 0.00065 0.00048 -0.00025 D28 -0.00318 -0.00002 -0.00028 -0.00150 -0.00178 -0.00496 D29 -3.13894 -0.00001 0.00011 -0.00036 -0.00026 -3.13920 D30 3.13910 0.00001 -0.00023 0.00074 0.00050 3.13960 D31 3.13664 -0.00002 -0.00034 -0.00142 -0.00175 3.13489 D32 0.00089 -0.00001 0.00005 -0.00028 -0.00023 0.00066 D33 0.00206 -0.00002 0.00051 -0.00104 -0.00054 0.00152 D34 3.14051 -0.00001 0.00025 -0.00011 0.00015 3.14066 D35 0.00383 0.00002 0.00039 0.00182 0.00220 0.00604 D36 3.14057 0.00001 0.00008 0.00086 0.00094 3.14151 D37 -0.01290 0.00001 -0.00011 0.00055 0.00045 -0.01245 D38 3.13205 -0.00000 0.00017 -0.00045 -0.00028 3.13177 D39 3.13134 0.00001 0.00007 0.00106 0.00113 3.13247 D40 -0.00171 0.00002 -0.00065 0.00094 0.00029 -0.00142 D41 3.13198 0.00001 0.00041 0.00020 0.00061 3.13259 D42 -0.00343 -0.00002 -0.00072 -0.00234 -0.00306 -0.00649 D43 3.13319 -0.00001 0.00048 -0.00074 -0.00026 3.13292 D44 -3.13494 -0.00000 -0.00004 -0.00001 -0.00005 -3.13499 D45 -1.06353 -0.00000 0.00005 -0.00015 -0.00010 -1.06363 D46 1.07699 0.00000 -0.00016 0.00015 -0.00001 1.07698 D47 -3.11344 0.00015 -0.00157 0.02040 0.01884 -3.09460 D48 0.01574 -0.00014 0.00186 -0.01947 -0.01760 -0.00186 Item Value Threshold Converged? Maximum Force 0.004058 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.046740 0.001800 NO RMS Displacement 0.008584 0.001200 NO Predicted change in Energy=-7.895477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031138 -0.001274 -0.018799 2 6 0 0.036713 0.001210 1.487332 3 6 0 1.228379 -0.004233 2.202101 4 6 0 1.237387 -0.002447 3.594381 5 6 0 0.042175 0.006283 4.309281 6 6 0 -1.163624 0.013492 3.588028 7 6 0 -1.159759 0.010127 2.204625 8 1 0 -2.108370 0.007351 1.681765 9 35 0 -2.824194 0.031616 4.524554 10 8 0 -0.044877 0.011318 5.661783 11 6 0 1.154744 -0.007952 6.424029 12 1 0 0.840572 -0.006618 7.465151 13 1 0 1.739361 -0.909899 6.221339 14 1 0 1.765001 0.878271 6.227084 15 1 0 2.181600 -0.006268 4.120358 16 1 0 2.175361 -0.010005 1.673558 17 6 0 -0.349315 -1.328372 -0.649933 18 8 0 -0.120783 -1.303915 -1.988236 19 1 0 -0.421223 -2.156927 -2.339609 20 8 0 -0.838844 -2.275103 -0.095594 21 1 0 -0.674596 0.738271 -0.413042 22 1 0 1.007334 0.285697 -0.414991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506143 0.000000 3 C 2.523052 1.389601 0.000000 4 C 3.809213 2.425137 1.392310 0.000000 5 C 4.328100 2.821959 2.418139 1.392728 0.000000 6 C 3.799588 2.419480 2.764558 2.401072 1.405065 7 C 2.522296 1.395039 2.388182 2.770900 2.423683 8 H 2.733036 2.153886 3.377095 3.853866 3.395391 9 Br 5.366196 4.172581 4.671019 4.166872 2.874553 10 O 5.681104 4.175261 3.686573 2.432805 1.355310 11 C 6.540073 5.061725 4.222571 2.830860 2.389597 12 H 7.527597 6.031632 5.277319 3.891060 3.255322 13 H 6.533218 5.112725 4.151579 2.824244 2.715842 14 H 6.541477 5.120690 4.155389 2.825804 2.721481 15 H 4.664453 3.396089 2.142042 1.080835 2.147787 16 H 2.731637 2.146770 1.084512 2.137618 3.390838 17 C 1.517980 2.546509 3.518034 4.721218 5.150570 18 O 2.366144 3.715875 4.590026 5.891015 6.434431 19 H 3.199630 4.417322 5.289840 6.527251 7.007278 20 O 2.435788 2.907552 3.835318 4.805374 5.038238 21 H 1.095636 2.158852 3.318373 4.501531 4.832174 22 H 1.091915 2.154499 2.642365 4.026290 4.829943 6 7 8 9 10 6 C 0.000000 7 C 1.383413 0.000000 8 H 2.127539 1.083168 0.000000 9 Br 1.906542 2.855325 2.931628 0.000000 10 O 2.356281 3.632479 4.483142 3.003049 0.000000 11 C 3.663085 4.812549 5.756493 4.409254 1.421436 12 H 4.364549 5.628032 6.491842 4.698838 2.009099 13 H 4.026698 5.038387 6.021139 4.958988 2.084526 14 H 4.036000 5.048571 6.035016 4.967509 2.084906 15 H 3.387371 3.851620 4.934649 5.022229 2.708043 16 H 3.848970 3.377197 4.283774 5.755472 4.564630 17 C 4.519294 3.255288 3.211736 5.894906 6.459505 18 O 5.823899 4.515115 4.374795 7.176943 7.762628 19 H 6.356002 5.088380 4.868472 7.594783 8.298505 20 O 4.348819 3.258262 3.159161 5.532480 6.245438 21 H 4.095487 2.760029 2.641623 5.431390 6.150489 22 H 4.561942 3.410955 3.765830 6.256538 6.173298 11 12 13 14 15 11 C 0.000000 12 H 1.087494 0.000000 13 H 1.093786 1.780676 0.000000 14 H 1.093889 1.780564 1.788363 0.000000 15 H 2.522169 3.603609 2.329430 2.322554 0.000000 16 H 4.858872 5.943419 4.656417 4.657470 2.446811 17 C 7.351642 8.307675 7.193891 7.525488 5.559601 18 O 8.606550 9.590293 8.426892 8.706871 6.655808 19 H 9.159864 10.116782 8.917008 9.347739 7.289114 20 O 7.184696 8.070399 6.958058 7.529943 5.660825 21 H 7.116803 8.057079 7.249736 7.075486 5.409613 22 H 6.846908 7.887325 6.782786 6.711360 4.693989 16 17 18 19 20 16 H 0.000000 17 C 3.675689 0.000000 18 O 4.511676 1.357896 0.000000 19 H 5.239946 1.883262 0.970235 0.000000 20 O 4.164853 1.201345 2.245198 2.285602 0.000000 21 H 3.610551 2.105455 2.637892 3.486837 3.034498 22 H 2.411175 2.121535 2.504918 3.422184 3.173024 21 22 21 H 0.000000 22 H 1.741757 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872070 0.336533 -0.842991 2 6 0 1.416765 0.587634 -0.547181 3 6 0 0.931059 1.877462 -0.369912 4 6 0 -0.413479 2.113349 -0.095863 5 6 0 -1.310887 1.053224 0.006526 6 6 0 -0.821672 -0.251477 -0.174118 7 6 0 0.516793 -0.473331 -0.444534 8 1 0 0.860207 -1.492983 -0.569551 9 35 0 -2.014806 -1.733257 -0.048965 10 8 0 -2.634052 1.188209 0.267062 11 6 0 -3.161647 2.492800 0.467480 12 1 0 -4.222041 2.353133 0.664206 13 1 0 -2.693525 2.982681 1.326110 14 1 0 -3.035812 3.113682 -0.424296 15 1 0 -0.759402 3.128790 0.036123 16 1 0 1.605253 2.723654 -0.444660 17 6 0 3.670104 -0.218817 0.322766 18 8 0 4.998154 -0.210418 0.039758 19 1 0 5.449044 -0.613582 0.798384 20 8 0 3.231045 -0.666095 1.347656 21 1 0 2.991161 -0.379441 -1.663733 22 1 0 3.367495 1.250226 -1.177651 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9040179 0.3167528 0.2480424 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1053.8980113817 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 1.88D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 9.15D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000394 -0.000034 0.000051 Ang= 0.05 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37489475 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001644055 -0.000455637 0.000362826 2 6 0.001179512 0.000014185 -0.000044038 3 6 0.000057482 -0.000060992 -0.000136393 4 6 0.000518659 0.000003676 -0.000574519 5 6 -0.002992011 -0.000093900 0.000536062 6 6 0.004058105 0.000061264 -0.001657074 7 6 -0.002580677 -0.000005168 0.001727553 8 1 0.000520216 0.000004591 0.000008902 9 35 -0.001170688 0.000011265 0.000515930 10 8 0.000043508 0.000017835 0.000182503 11 6 -0.000000554 0.000006856 -0.000395029 12 1 -0.000023846 0.000001203 -0.000007689 13 1 0.000048670 -0.000002914 0.000013687 14 1 0.000047320 0.000002563 0.000012824 15 1 0.000166158 0.000015360 -0.000377557 16 1 -0.000124819 0.000017909 0.000045517 17 6 -0.004229896 0.001698223 -0.000671934 18 8 0.001207373 -0.000412961 0.000100591 19 1 0.000048904 -0.000017840 0.000014764 20 8 0.001531952 -0.000708210 0.000367185 21 1 -0.000054657 -0.000354320 -0.000082475 22 1 0.000105236 0.000257014 0.000058364 ------------------------------------------------------------------- Cartesian Forces: Max 0.004229896 RMS 0.001041065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001694789 RMS 0.000418764 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.65D-05 DEPred=-7.90D-05 R= 3.35D-01 Trust test= 3.35D-01 RLast= 6.86D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00519 0.00647 0.01271 0.01431 0.01594 Eigenvalues --- 0.01743 0.01825 0.01869 0.01933 0.02163 Eigenvalues --- 0.02173 0.02175 0.02199 0.02208 0.02235 Eigenvalues --- 0.04581 0.06198 0.06334 0.10072 0.10361 Eigenvalues --- 0.10694 0.12085 0.13697 0.15247 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16069 0.16135 Eigenvalues --- 0.21979 0.22741 0.23588 0.24462 0.24980 Eigenvalues --- 0.25001 0.25020 0.28460 0.30601 0.31216 Eigenvalues --- 0.32181 0.33919 0.34311 0.34318 0.34352 Eigenvalues --- 0.34701 0.35062 0.35425 0.36033 0.36307 Eigenvalues --- 0.42271 0.43140 0.46302 0.46856 0.48970 Eigenvalues --- 0.50868 0.53119 0.53348 0.63076 1.04000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-2.46538083D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.43570 1.30301 -0.73870 Iteration 1 RMS(Cart)= 0.00596931 RMS(Int)= 0.00003614 Iteration 2 RMS(Cart)= 0.00005004 RMS(Int)= 0.00000876 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84620 -0.00015 0.00073 -0.00079 -0.00006 2.84614 R2 2.86857 -0.00005 0.00021 -0.00027 -0.00006 2.86851 R3 2.07045 -0.00017 0.00001 -0.00014 -0.00013 2.07032 R4 2.06342 0.00014 -0.00005 0.00017 0.00012 2.06354 R5 2.62597 -0.00059 0.00057 -0.00016 0.00040 2.62637 R6 2.63624 0.00115 -0.00298 0.00354 0.00056 2.63680 R7 2.63108 -0.00046 0.00081 -0.00036 0.00045 2.63153 R8 2.04943 -0.00013 0.00033 -0.00044 -0.00012 2.04932 R9 2.63187 0.00109 -0.00130 0.00158 0.00027 2.63215 R10 2.04248 -0.00004 -0.00070 0.00086 0.00016 2.04264 R11 2.65519 -0.00158 0.00213 -0.00395 -0.00183 2.65336 R12 5.43212 -0.00015 0.00235 -0.00356 -0.00121 5.43091 R13 2.56116 -0.00020 0.00237 -0.00225 0.00012 2.56129 R14 2.61427 -0.00098 0.00061 -0.00220 -0.00159 2.61268 R15 3.60284 0.00169 0.00141 0.00009 0.00149 3.60434 R16 2.04689 -0.00046 0.00119 -0.00134 -0.00015 2.04674 R17 5.39578 -0.00034 0.00414 -0.00646 -0.00231 5.39347 R18 2.68613 -0.00014 0.00151 -0.00172 -0.00022 2.68591 R19 2.05506 -0.00000 0.00019 -0.00021 -0.00002 2.05505 R20 2.06696 0.00003 -0.00026 0.00030 0.00003 2.06699 R21 2.06715 0.00003 -0.00026 0.00029 0.00003 2.06718 R22 2.56605 0.00009 -0.00004 0.00006 0.00002 2.56607 R23 2.27021 0.00010 -0.00005 0.00008 0.00003 2.27024 R24 1.83348 -0.00000 0.00002 -0.00002 -0.00001 1.83347 A1 2.00219 -0.00000 0.00076 -0.00084 -0.00008 2.00211 A2 1.94024 0.00017 0.00104 -0.00111 -0.00007 1.94018 A3 1.93810 -0.00012 -0.00100 0.00120 0.00020 1.93830 A4 1.85362 -0.00032 -0.00103 0.00052 -0.00051 1.85310 A5 1.87861 0.00026 0.00023 0.00016 0.00039 1.87900 A6 1.84202 0.00001 -0.00008 0.00014 0.00005 1.84207 A7 2.11476 -0.00041 0.00238 -0.00258 -0.00020 2.11456 A8 2.10715 0.00028 -0.00128 0.00145 0.00017 2.10732 A9 2.06127 0.00014 -0.00110 0.00113 0.00003 2.06131 A10 2.11753 -0.00015 0.00058 -0.00073 -0.00015 2.11739 A11 2.09226 0.00005 -0.00036 0.00043 0.00007 2.09233 A12 2.07339 0.00010 -0.00022 0.00030 0.00008 2.07347 A13 2.10337 0.00006 0.00012 -0.00022 -0.00011 2.10326 A14 2.08550 -0.00045 0.00118 -0.00130 -0.00012 2.08538 A15 2.09431 0.00039 -0.00130 0.00152 0.00022 2.09454 A16 2.06350 -0.00041 -0.00040 -0.00046 -0.00086 2.06264 A17 2.67751 0.00005 -0.00025 0.00012 -0.00013 2.67738 A18 2.17413 -0.00025 0.00298 -0.00310 -0.00013 2.17400 A19 2.04555 0.00065 -0.00258 0.00356 0.00098 2.04653 A20 1.43153 0.00020 -0.00273 0.00298 0.00025 1.43179 A21 2.10704 0.00096 -0.00113 0.00339 0.00226 2.10930 A22 2.11365 -0.00061 0.00193 -0.00311 -0.00118 2.11247 A23 2.09775 0.00002 -0.00000 0.00055 0.00055 2.09830 A24 2.73320 0.00005 0.00104 -0.00098 0.00006 2.73326 A25 2.07176 0.00059 -0.00192 0.00255 0.00063 2.07239 A26 1.45223 -0.00007 -0.00103 0.00043 -0.00060 1.45163 A27 0.87346 -0.00016 -0.00039 0.00067 0.00029 0.87376 A28 2.07246 -0.00084 0.01071 -0.01196 -0.00125 2.07121 A29 1.84373 -0.00006 0.00213 -0.00234 -0.00020 1.84352 A30 1.94216 0.00006 -0.00043 0.00054 0.00011 1.94227 A31 1.94259 0.00006 -0.00036 0.00047 0.00010 1.94270 A32 1.91010 -0.00001 -0.00073 0.00076 0.00004 1.91014 A33 1.90979 -0.00001 -0.00073 0.00077 0.00004 1.90983 A34 1.91402 -0.00005 0.00014 -0.00023 -0.00008 1.91393 A35 1.93034 -0.00002 0.00047 -0.00027 0.00025 1.93059 A36 2.21335 0.00005 0.00020 0.00013 0.00038 2.21372 A37 2.13832 0.00004 0.00004 0.00026 0.00035 2.13867 A38 1.86395 -0.00001 0.00026 -0.00030 -0.00004 1.86391 D1 1.84299 0.00015 0.00139 -0.00293 -0.00154 1.84145 D2 -1.29948 0.00015 0.00107 -0.00253 -0.00147 -1.30095 D3 -2.33690 -0.00014 0.00138 -0.00370 -0.00232 -2.33922 D4 0.80381 -0.00014 0.00105 -0.00330 -0.00225 0.80156 D5 -0.29170 -0.00010 0.00130 -0.00346 -0.00216 -0.29386 D6 2.84902 -0.00010 0.00097 -0.00307 -0.00209 2.84692 D7 -2.96985 0.00081 0.01692 -0.00310 0.01383 -2.95602 D8 0.22319 -0.00083 -0.01040 -0.00557 -0.01597 0.20722 D9 1.16288 0.00083 0.01586 -0.00152 0.01434 1.17722 D10 -1.92726 -0.00081 -0.01146 -0.00400 -0.01546 -1.94272 D11 -0.80328 0.00085 0.01634 -0.00199 0.01434 -0.78893 D12 2.38977 -0.00079 -0.01099 -0.00447 -0.01546 2.37431 D13 -3.14118 0.00000 -0.00041 0.00048 0.00007 -3.14112 D14 0.00041 0.00001 -0.00024 0.00035 0.00012 0.00053 D15 0.00127 0.00000 -0.00010 0.00009 -0.00000 0.00127 D16 -3.14033 0.00001 0.00008 -0.00003 0.00005 -3.14028 D17 -3.14073 0.00001 0.00098 -0.00093 0.00004 -3.14069 D18 0.00856 -0.00001 -0.00050 0.00035 -0.00015 0.00841 D19 -3.13553 -0.00000 -0.00016 0.00043 0.00027 -3.13526 D20 0.00001 0.00001 0.00066 -0.00055 0.00011 0.00012 D21 -3.13388 -0.00001 -0.00081 0.00073 -0.00009 -3.13397 D22 0.00521 -0.00000 -0.00047 0.00081 0.00034 0.00555 D23 -0.00115 -0.00000 0.00005 -0.00007 -0.00002 -0.00117 D24 -3.14101 0.00001 0.00016 -0.00011 0.00005 -3.14096 D25 3.14044 -0.00001 -0.00013 0.00005 -0.00007 3.14037 D26 0.00058 -0.00000 -0.00002 0.00002 0.00000 0.00058 D27 -0.00025 -0.00001 -0.00054 0.00048 -0.00006 -0.00031 D28 -0.00496 -0.00000 0.00057 -0.00079 -0.00022 -0.00518 D29 -3.13920 0.00002 0.00031 -0.00016 0.00015 -3.13905 D30 3.13960 -0.00002 -0.00065 0.00051 -0.00013 3.13946 D31 3.13489 -0.00001 0.00046 -0.00076 -0.00030 3.13459 D32 0.00066 0.00001 0.00020 -0.00013 0.00007 0.00073 D33 0.00152 0.00003 0.00110 -0.00093 0.00017 0.00169 D34 3.14066 -0.00000 0.00032 -0.00034 -0.00002 3.14063 D35 0.00604 0.00000 -0.00062 0.00090 0.00027 0.00631 D36 3.14151 -0.00002 -0.00041 0.00037 -0.00004 3.14148 D37 -0.01245 -0.00001 -0.00042 0.00040 -0.00001 -0.01246 D38 3.13177 0.00003 0.00042 -0.00023 0.00019 3.13196 D39 3.13247 0.00000 -0.00053 0.00068 0.00015 3.13262 D40 -0.00142 -0.00003 -0.00118 0.00098 -0.00020 -0.00161 D41 3.13259 -0.00001 0.00030 -0.00029 -0.00000 3.13258 D42 -0.00649 -0.00000 0.00060 -0.00095 -0.00036 -0.00685 D43 3.13292 0.00001 0.00090 -0.00089 0.00001 3.13293 D44 -3.13499 -0.00000 -0.00004 0.00003 -0.00001 -3.13500 D45 -1.06363 -0.00001 0.00013 -0.00017 -0.00003 -1.06366 D46 1.07698 0.00001 -0.00025 0.00026 0.00001 1.07699 D47 -3.09460 -0.00083 -0.01309 -0.00142 -0.01450 -3.10911 D48 -0.00186 0.00073 0.01286 0.00093 0.01379 0.01193 Item Value Threshold Converged? Maximum Force 0.001695 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.036978 0.001800 NO RMS Displacement 0.005972 0.001200 NO Predicted change in Energy=-7.415551D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026030 0.001255 -0.018713 2 6 0 0.032906 0.003080 1.487381 3 6 0 1.225501 -0.005055 2.200988 4 6 0 1.235791 -0.003966 3.593498 5 6 0 0.041054 0.006790 4.309444 6 6 0 -1.163862 0.016805 3.588633 7 6 0 -1.163062 0.013996 2.206066 8 1 0 -2.112430 0.013424 1.684741 9 35 0 -2.824472 0.037990 4.526632 10 8 0 -0.044727 0.011503 5.662093 11 6 0 1.156419 -0.010372 6.421649 12 1 0 0.844312 -0.008816 7.463384 13 1 0 1.738926 -0.913362 6.217436 14 1 0 1.768037 0.874730 6.223787 15 1 0 2.180610 -0.009849 4.118536 16 1 0 2.171890 -0.012382 1.671526 17 6 0 -0.355585 -1.325410 -0.649977 18 8 0 -0.112052 -1.306892 -1.985739 19 1 0 -0.401655 -2.164336 -2.335409 20 8 0 -0.831008 -2.277791 -0.093008 21 1 0 -0.680256 0.740722 -0.411931 22 1 0 1.001815 0.288557 -0.415854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506111 0.000000 3 C 2.523062 1.389815 0.000000 4 C 3.809412 2.425430 1.392548 0.000000 5 C 4.328187 2.822077 2.418397 1.392871 0.000000 6 C 3.798556 2.418202 2.763167 2.399747 1.404098 7 C 2.522646 1.395337 2.388644 2.771242 2.423664 8 H 2.734029 2.154419 3.377668 3.854120 3.395086 9 Br 5.365340 4.171675 4.670413 4.166322 2.873915 10 O 5.681256 4.175441 3.686868 2.432910 1.355374 11 C 6.538821 5.060579 4.221230 2.829272 2.388670 12 H 7.526716 6.030848 5.276185 3.889640 3.254658 13 H 6.531470 5.111143 4.149757 2.822268 2.714753 14 H 6.539599 5.118984 4.153466 2.823794 2.720386 15 H 4.664673 3.396436 2.142253 1.080918 2.148121 16 H 2.731632 2.146952 1.084451 2.137832 3.391082 17 C 1.517948 2.546392 3.517268 4.720781 5.150528 18 O 2.366327 3.714782 4.583940 5.885761 6.432615 19 H 3.199965 4.415910 5.281006 6.519230 7.004560 20 O 2.435997 2.906260 3.828442 4.799194 5.036009 21 H 1.095569 2.158727 3.318951 4.502139 4.832217 22 H 1.091980 2.154667 2.642746 4.026812 4.830207 6 7 8 9 10 6 C 0.000000 7 C 1.382570 0.000000 8 H 2.127111 1.083088 0.000000 9 Br 1.907333 2.854100 2.929838 0.000000 10 O 2.356210 3.632465 4.482715 3.002825 0.000000 11 C 3.662024 4.811624 5.755367 4.409186 1.421322 12 H 4.364299 5.627563 6.491189 4.699647 2.008844 13 H 4.025169 5.037124 6.019735 4.958678 2.084514 14 H 4.034365 5.047206 6.033475 4.967052 2.084891 15 H 3.386296 3.852046 4.934987 5.021920 2.708348 16 H 3.847517 3.377622 4.284418 5.754806 4.564929 17 C 4.518923 3.256226 3.214014 5.895044 6.459582 18 O 5.825127 4.518915 4.383739 7.181706 7.760929 19 H 6.358664 5.094101 4.881700 7.603150 8.295885 20 O 4.350913 3.263171 3.170505 5.538755 6.243420 21 H 4.094196 2.759554 2.641234 5.429631 6.150562 22 H 4.560693 3.411237 3.766526 6.255512 6.173609 11 12 13 14 15 11 C 0.000000 12 H 1.087485 0.000000 13 H 1.093805 1.780708 0.000000 14 H 1.093907 1.780595 1.788340 0.000000 15 H 2.520575 3.601902 2.327402 2.320513 0.000000 16 H 4.857453 5.942061 4.654516 4.655442 2.447027 17 C 7.350060 8.306612 7.191531 7.523232 5.558930 18 O 8.600823 9.585695 8.418614 8.700030 6.648368 19 H 9.151679 10.110146 8.904953 9.338272 7.277590 20 O 7.178566 8.065606 6.948952 7.522986 5.652478 21 H 7.115851 8.056469 7.248237 7.074238 5.410457 22 H 6.845781 7.886420 6.781481 6.709361 4.694603 16 17 18 19 20 16 H 0.000000 17 C 3.674446 0.000000 18 O 4.501970 1.357907 0.000000 19 H 5.225856 1.883242 0.970231 0.000000 20 O 4.154883 1.201361 2.245433 2.285953 0.000000 21 H 3.611467 2.104989 2.644324 3.495246 3.039055 22 H 2.411803 2.121848 2.500139 3.416300 3.170112 21 22 21 H 0.000000 22 H 1.741790 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871568 0.326011 -0.846716 2 6 0 1.417142 0.580777 -0.549878 3 6 0 0.934836 1.872184 -0.373148 4 6 0 -0.409109 2.111575 -0.098022 5 6 0 -1.308978 1.053500 0.005929 6 6 0 -0.822194 -0.251119 -0.174353 7 6 0 0.514385 -0.478050 -0.445570 8 1 0 0.854509 -1.498780 -0.570087 9 35 0 -2.018955 -1.730828 -0.047297 10 8 0 -2.631667 1.191929 0.267402 11 6 0 -3.154268 2.498544 0.466899 12 1 0 -4.214962 2.362746 0.664662 13 1 0 -2.683684 2.987695 1.324622 14 1 0 -3.027002 3.118124 -0.425601 15 1 0 -0.752370 3.128074 0.033452 16 1 0 1.611031 2.716584 -0.449197 17 6 0 3.669612 -0.228412 0.319434 18 8 0 4.998743 -0.207405 0.042159 19 1 0 5.450766 -0.598442 0.806433 20 8 0 3.231721 -0.658556 1.352147 21 1 0 2.988200 -0.392574 -1.665436 22 1 0 3.368592 1.237734 -1.184574 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9045917 0.3165958 0.2480744 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1053.9389269590 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 1.89D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 9.15D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000849 -0.000068 0.000587 Ang= 0.12 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37495943 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000438102 -0.000032816 0.000120799 2 6 0.001097818 0.000002055 0.000018522 3 6 -0.000183800 -0.000055196 -0.000019010 4 6 0.000561693 0.000008087 -0.000713159 5 6 -0.002267279 -0.000073169 0.000575791 6 6 0.002874875 0.000043555 -0.001043273 7 6 -0.001972933 -0.000003074 0.001076483 8 1 0.000500472 0.000009173 -0.000016869 9 35 -0.001081192 0.000012136 0.000516784 10 8 0.000066990 0.000011473 0.000006941 11 6 0.000011612 0.000004370 -0.000226947 12 1 0.000004530 0.000000601 0.000012952 13 1 0.000032076 0.000002164 0.000021400 14 1 0.000031159 -0.000001361 0.000019567 15 1 0.000106393 0.000013366 -0.000423826 16 1 -0.000101055 0.000010317 0.000029389 17 6 -0.000390311 0.000143685 0.000030090 18 8 0.000083441 -0.000012041 -0.000037729 19 1 0.000017960 -0.000012240 -0.000000331 20 8 0.000172093 -0.000080024 0.000044479 21 1 -0.000000562 -0.000027594 0.000011986 22 1 -0.000002085 0.000036533 -0.000004037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874875 RMS 0.000607158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228706 RMS 0.000278750 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -6.47D-05 DEPred=-7.42D-05 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 1.4270D+00 1.2688D-01 Trust test= 8.72D-01 RLast= 4.23D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00520 0.00660 0.01284 0.01431 0.01594 Eigenvalues --- 0.01762 0.01828 0.01928 0.02162 0.02172 Eigenvalues --- 0.02174 0.02199 0.02204 0.02231 0.04287 Eigenvalues --- 0.05197 0.06298 0.07279 0.10070 0.10365 Eigenvalues --- 0.10695 0.11942 0.13842 0.15359 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16078 0.16368 Eigenvalues --- 0.21955 0.22748 0.23126 0.24268 0.24997 Eigenvalues --- 0.25002 0.25086 0.25766 0.30603 0.31191 Eigenvalues --- 0.32304 0.34121 0.34311 0.34348 0.34444 Eigenvalues --- 0.34664 0.35065 0.35454 0.35841 0.36056 Eigenvalues --- 0.42265 0.43235 0.46305 0.46864 0.49473 Eigenvalues --- 0.50800 0.53114 0.53348 0.61275 1.03998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-2.91429805D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79071 -0.32546 -0.52296 0.05772 Iteration 1 RMS(Cart)= 0.00529053 RMS(Int)= 0.00002073 Iteration 2 RMS(Cart)= 0.00001977 RMS(Int)= 0.00000856 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84614 -0.00017 -0.00014 -0.00037 -0.00051 2.84563 R2 2.86851 -0.00002 -0.00003 -0.00001 -0.00004 2.86847 R3 2.07032 -0.00002 -0.00020 0.00010 -0.00010 2.07023 R4 2.06354 0.00001 0.00020 -0.00015 0.00005 2.06360 R5 2.62637 -0.00077 0.00115 -0.00239 -0.00123 2.62514 R6 2.63680 0.00097 -0.00030 0.00216 0.00185 2.63866 R7 2.63153 -0.00061 0.00108 -0.00191 -0.00082 2.63071 R8 2.04932 -0.00010 -0.00004 -0.00027 -0.00031 2.04901 R9 2.63215 0.00106 -0.00115 0.00327 0.00212 2.63426 R10 2.04264 -0.00011 0.00054 -0.00090 -0.00036 2.04228 R11 2.65336 -0.00113 -0.00285 -0.00036 -0.00321 2.65015 R12 5.43091 0.00003 0.00534 -0.00304 0.00231 5.43322 R13 2.56129 -0.00017 -0.00002 0.00032 0.00030 2.56158 R14 2.61268 -0.00057 -0.00320 0.00101 -0.00219 2.61049 R15 3.60434 0.00123 0.00891 -0.00253 0.00638 3.61071 R16 2.04674 -0.00043 0.00048 -0.00149 -0.00101 2.04573 R17 5.39347 -0.00007 0.00230 -0.00227 0.00003 5.39350 R18 2.68591 -0.00003 -0.00057 0.00069 0.00012 2.68603 R19 2.05505 0.00001 -0.00008 0.00014 0.00006 2.05511 R20 2.06699 0.00001 0.00010 -0.00008 0.00001 2.06701 R21 2.06718 0.00001 0.00010 -0.00008 0.00002 2.06720 R22 2.56607 0.00006 -0.00009 0.00016 0.00007 2.56614 R23 2.27024 0.00002 0.00001 -0.00001 -0.00000 2.27024 R24 1.83347 0.00001 -0.00002 0.00003 0.00001 1.83348 A1 2.00211 -0.00010 -0.00024 -0.00033 -0.00057 2.00155 A2 1.94018 -0.00000 -0.00043 0.00014 -0.00029 1.93989 A3 1.93830 0.00005 0.00045 0.00006 0.00051 1.93881 A4 1.85310 0.00004 0.00034 0.00017 0.00050 1.85361 A5 1.87900 0.00003 -0.00021 0.00008 -0.00013 1.87887 A6 1.84207 -0.00001 0.00012 -0.00011 0.00002 1.84209 A7 2.11456 -0.00044 0.00071 -0.00201 -0.00130 2.11325 A8 2.10732 0.00030 -0.00031 0.00136 0.00105 2.10837 A9 2.06131 0.00015 -0.00040 0.00065 0.00026 2.06156 A10 2.11739 -0.00004 -0.00070 0.00060 -0.00010 2.11729 A11 2.09233 -0.00000 0.00045 -0.00057 -0.00012 2.09221 A12 2.07347 0.00004 0.00025 -0.00003 0.00022 2.07369 A13 2.10326 0.00009 -0.00014 0.00048 0.00034 2.10361 A14 2.08538 -0.00048 0.00169 -0.00424 -0.00255 2.08284 A15 2.09454 0.00039 -0.00156 0.00376 0.00220 2.09674 A16 2.06264 -0.00033 -0.00054 -0.00131 -0.00185 2.06079 A17 2.67738 -0.00005 0.00061 -0.00129 -0.00068 2.67670 A18 2.17400 -0.00014 -0.00000 0.00024 0.00023 2.17424 A19 2.04653 0.00047 0.00054 0.00107 0.00161 2.04815 A20 1.43179 0.00019 -0.00061 0.00105 0.00044 1.43223 A21 2.10930 0.00058 0.00235 0.00082 0.00317 2.11246 A22 2.11247 -0.00044 -0.00058 -0.00124 -0.00182 2.11065 A23 2.09830 -0.00003 0.00248 -0.00192 0.00056 2.09886 A24 2.73326 0.00000 0.00173 -0.00123 0.00050 2.73376 A25 2.07239 0.00047 -0.00191 0.00317 0.00127 2.07366 A26 1.45163 0.00002 -0.00421 0.00315 -0.00106 1.45057 A27 0.87376 -0.00015 -0.00112 0.00079 -0.00033 0.87343 A28 2.07121 -0.00045 -0.00291 0.00245 -0.00045 2.07076 A29 1.84352 -0.00001 -0.00063 0.00087 0.00025 1.84377 A30 1.94227 0.00005 0.00010 0.00022 0.00032 1.94259 A31 1.94270 0.00004 0.00010 0.00022 0.00031 1.94301 A32 1.91014 -0.00002 0.00022 -0.00056 -0.00033 1.90981 A33 1.90983 -0.00002 0.00023 -0.00056 -0.00033 1.90950 A34 1.91393 -0.00004 -0.00003 -0.00019 -0.00022 1.91371 A35 1.93059 -0.00001 -0.00011 0.00011 -0.00005 1.93053 A36 2.21372 0.00001 0.00016 -0.00006 0.00005 2.21377 A37 2.13867 0.00001 0.00020 -0.00007 0.00008 2.13875 A38 1.86391 0.00000 -0.00005 0.00013 0.00008 1.86399 D1 1.84145 -0.00002 -0.00537 -0.00232 -0.00769 1.83377 D2 -1.30095 -0.00002 -0.00515 -0.00216 -0.00731 -1.30826 D3 -2.33922 -0.00004 -0.00543 -0.00223 -0.00765 -2.34687 D4 0.80156 -0.00004 -0.00521 -0.00207 -0.00728 0.79428 D5 -0.29386 -0.00003 -0.00526 -0.00223 -0.00749 -0.30135 D6 2.84692 -0.00003 -0.00505 -0.00207 -0.00712 2.83980 D7 -2.95602 0.00004 -0.00164 -0.00330 -0.00494 -2.96097 D8 0.20722 -0.00012 -0.00691 -0.00249 -0.00939 0.19783 D9 1.17722 0.00007 -0.00119 -0.00339 -0.00458 1.17265 D10 -1.94272 -0.00008 -0.00645 -0.00257 -0.00903 -1.95175 D11 -0.78893 0.00006 -0.00139 -0.00338 -0.00477 -0.79370 D12 2.37431 -0.00010 -0.00665 -0.00257 -0.00922 2.36509 D13 -3.14112 0.00000 0.00018 0.00006 0.00024 -3.14088 D14 0.00053 0.00001 0.00014 0.00040 0.00054 0.00107 D15 0.00127 0.00000 -0.00003 -0.00009 -0.00012 0.00114 D16 -3.14028 0.00000 -0.00007 0.00025 0.00018 -3.14010 D17 -3.14069 0.00001 -0.00017 0.00069 0.00052 -3.14017 D18 0.00841 -0.00001 -0.00032 -0.00084 -0.00116 0.00725 D19 -3.13526 -0.00000 0.00134 -0.00112 0.00022 -3.13504 D20 0.00012 0.00001 0.00004 0.00084 0.00088 0.00100 D21 -3.13397 -0.00001 -0.00011 -0.00069 -0.00080 -3.13476 D22 0.00555 -0.00000 0.00155 -0.00097 0.00058 0.00613 D23 -0.00117 0.00000 -0.00009 0.00018 0.00009 -0.00108 D24 -3.14096 0.00001 -0.00005 0.00047 0.00042 -3.14054 D25 3.14037 -0.00000 -0.00005 -0.00016 -0.00021 3.14016 D26 0.00058 0.00000 -0.00001 0.00013 0.00012 0.00071 D27 -0.00031 -0.00001 0.00020 -0.00097 -0.00078 -0.00109 D28 -0.00518 -0.00000 -0.00097 0.00057 -0.00040 -0.00558 D29 -3.13905 0.00001 -0.00002 0.00093 0.00091 -3.13814 D30 3.13946 -0.00002 0.00016 -0.00127 -0.00112 3.13835 D31 3.13459 -0.00001 -0.00101 0.00027 -0.00073 3.13386 D32 0.00073 0.00001 -0.00006 0.00063 0.00057 0.00130 D33 0.00169 0.00002 -0.00018 0.00172 0.00154 0.00323 D34 3.14063 -0.00000 0.00002 -0.00005 -0.00003 3.14061 D35 0.00631 0.00000 0.00119 -0.00078 0.00041 0.00672 D36 3.14148 -0.00001 0.00040 -0.00107 -0.00068 3.14080 D37 -0.01246 -0.00001 0.00021 -0.00064 -0.00043 -0.01289 D38 3.13196 0.00002 0.00000 0.00125 0.00126 3.13322 D39 3.13262 0.00000 0.00064 -0.00047 0.00017 3.13279 D40 -0.00161 -0.00002 0.00006 -0.00168 -0.00162 -0.00323 D41 3.13258 -0.00001 0.00023 -0.00020 0.00003 3.13261 D42 -0.00685 0.00000 -0.00162 0.00107 -0.00056 -0.00741 D43 3.13293 0.00001 -0.00017 0.00082 0.00065 3.13358 D44 -3.13500 -0.00000 -0.00003 -0.00009 -0.00012 -3.13512 D45 -1.06366 -0.00001 -0.00008 -0.00012 -0.00020 -1.06387 D46 1.07699 0.00001 0.00002 -0.00006 -0.00004 1.07695 D47 -3.10911 -0.00009 -0.00251 -0.00042 -0.00294 -3.11205 D48 0.01193 0.00006 0.00248 -0.00120 0.00129 0.01322 Item Value Threshold Converged? Maximum Force 0.001229 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.034172 0.001800 NO RMS Displacement 0.005292 0.001200 NO Predicted change in Energy=-1.447575D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023867 0.002262 -0.018195 2 6 0 0.030147 0.004011 1.487634 3 6 0 1.222805 -0.007105 2.199824 4 6 0 1.234217 -0.006396 3.591890 5 6 0 0.039371 0.006882 4.309789 6 6 0 -1.163544 0.020738 3.589008 7 6 0 -1.166167 0.017412 2.207603 8 1 0 -2.115688 0.019950 1.687679 9 35 0 -2.827184 0.045033 4.528429 10 8 0 -0.045162 0.012458 5.662671 11 6 0 1.157028 -0.011713 6.420623 12 1 0 0.846607 -0.008836 7.462891 13 1 0 1.737399 -0.916091 6.216430 14 1 0 1.770592 0.871810 6.221678 15 1 0 2.180613 -0.014249 4.113662 16 1 0 2.168491 -0.016234 1.669470 17 6 0 -0.350666 -1.326656 -0.648912 18 8 0 -0.112708 -1.305305 -1.985673 19 1 0 -0.394963 -2.165539 -2.334514 20 8 0 -0.812925 -2.284383 -0.090037 21 1 0 -0.686132 0.738135 -0.411319 22 1 0 0.998182 0.294438 -0.415467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505843 0.000000 3 C 2.521339 1.389162 0.000000 4 C 3.807589 2.424415 1.392113 0.000000 5 C 4.328014 2.822171 2.419228 1.393992 0.000000 6 C 3.797657 2.416805 2.761389 2.397916 1.402398 7 C 2.524003 1.396318 2.389111 2.771040 2.423348 8 H 2.736424 2.155198 3.377656 3.853385 3.394100 9 Br 5.366761 4.172824 4.671995 4.168301 2.875135 10 O 5.681294 4.175724 3.687740 2.434194 1.355532 11 C 6.537784 5.060087 4.221314 2.829791 2.388540 12 H 7.526199 6.030793 5.276495 3.890359 3.254832 13 H 6.530705 5.111048 4.150203 2.822932 2.714859 14 H 6.537827 5.117948 4.153055 2.823956 2.720395 15 H 4.660909 3.394240 2.140146 1.080728 2.150309 16 H 2.729097 2.146157 1.084288 2.137443 3.391898 17 C 1.517926 2.545687 3.511741 4.715861 5.149676 18 O 2.366295 3.714643 4.581190 5.883076 6.432558 19 H 3.200017 4.415482 5.276006 6.514475 7.003915 20 O 2.436007 2.904577 3.817546 4.789217 5.033366 21 H 1.095516 2.158244 3.319261 4.501972 4.832178 22 H 1.092008 2.154816 2.642183 4.025559 4.830119 6 7 8 9 10 6 C 0.000000 7 C 1.381411 0.000000 8 H 2.126413 1.082552 0.000000 9 Br 1.910708 2.854115 2.928604 0.000000 10 O 2.356040 3.632378 4.481930 3.004532 0.000000 11 C 3.661168 4.811197 5.754340 4.411073 1.421385 12 H 4.364464 5.627610 6.490693 4.702203 2.009104 13 H 4.024483 5.037144 6.019306 4.960699 2.084797 14 H 4.032918 5.046518 6.032080 4.968924 2.085171 15 H 3.385243 3.851623 4.934042 5.025294 2.711866 16 H 3.845575 3.377968 4.284371 5.756229 4.565822 17 C 4.520642 3.260558 3.223090 5.900808 6.459306 18 O 5.825780 4.521385 4.388820 7.185076 7.761328 19 H 6.360710 5.098123 4.890326 7.609357 8.295842 20 O 4.355673 3.271421 3.188639 5.551005 6.241681 21 H 4.092089 2.758375 2.639169 5.428223 6.150675 22 H 4.558924 3.411986 3.767592 6.256016 6.173478 11 12 13 14 15 11 C 0.000000 12 H 1.087516 0.000000 13 H 1.093812 1.780530 0.000000 14 H 1.093916 1.780420 1.788217 0.000000 15 H 2.523846 3.605126 2.330534 2.323133 0.000000 16 H 4.857626 5.942319 4.655150 4.655055 2.444223 17 C 7.347145 8.304905 7.187593 7.519175 5.550847 18 O 8.599501 9.585221 8.417177 8.697543 6.642894 19 H 9.148774 10.108511 8.900940 9.333999 7.269155 20 O 7.171780 8.060948 6.938869 7.514909 5.637896 21 H 7.115823 8.056702 7.248243 7.074603 5.409230 22 H 6.844785 7.885649 6.781878 6.706837 4.691102 16 17 18 19 20 16 H 0.000000 17 C 3.665823 0.000000 18 O 4.497293 1.357943 0.000000 19 H 5.217538 1.883332 0.970237 0.000000 20 O 4.138745 1.201360 2.245514 2.286152 0.000000 21 H 3.612151 2.105315 2.642546 3.494965 3.042189 22 H 2.411038 2.121752 2.501760 3.416882 3.168017 21 22 21 H 0.000000 22 H 1.741781 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871399 0.316324 -0.849436 2 6 0 1.417831 0.573883 -0.552166 3 6 0 0.939841 1.866330 -0.376453 4 6 0 -0.402761 2.109902 -0.100641 5 6 0 -1.306742 1.054059 0.005311 6 6 0 -0.822767 -0.249774 -0.174995 7 6 0 0.511571 -0.483054 -0.445952 8 1 0 0.847864 -1.504503 -0.570317 9 35 0 -2.024452 -1.729599 -0.045100 10 8 0 -2.629144 1.196892 0.266688 11 6 0 -3.147164 2.505661 0.464464 12 1 0 -4.208396 2.374125 0.662393 13 1 0 -2.675139 2.994525 1.321570 14 1 0 -3.017905 3.123863 -0.428716 15 1 0 -0.740361 3.128298 0.029236 16 1 0 1.618502 2.708389 -0.454153 17 6 0 3.670619 -0.228855 0.320235 18 8 0 4.998997 -0.216506 0.038691 19 1 0 5.452013 -0.598689 0.806853 20 8 0 3.234347 -0.642006 1.360542 21 1 0 2.986058 -0.408865 -1.662522 22 1 0 3.368632 1.224918 -1.195412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9044425 0.3162663 0.2479722 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1053.7143091567 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 1.89D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 9.15D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001237 -0.000089 0.000708 Ang= 0.16 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37497791 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029121 0.000019634 0.000020753 2 6 0.000268061 -0.000007529 -0.000041831 3 6 -0.000164427 -0.000034906 0.000161615 4 6 0.000207521 -0.000011363 -0.000167916 5 6 -0.000494488 0.000103702 0.000615727 6 6 0.000561478 -0.000142417 -0.000057541 7 6 -0.000598530 0.000120778 -0.000018162 8 1 0.000219160 -0.000022517 -0.000176329 9 35 -0.000233641 0.000035305 0.000152912 10 8 0.000107782 -0.000034822 -0.000197406 11 6 0.000063382 -0.000005574 -0.000155517 12 1 -0.000038732 0.000000559 -0.000016865 13 1 -0.000002312 -0.000001429 -0.000021047 14 1 -0.000006093 0.000004837 -0.000024171 15 1 0.000078233 -0.000002419 -0.000065079 16 1 0.000004762 0.000003412 0.000008831 17 6 0.000091504 -0.000058586 0.000056000 18 8 -0.000058415 0.000020745 -0.000057052 19 1 0.000014340 -0.000001086 0.000006351 20 8 -0.000000027 0.000010538 -0.000001875 21 1 0.000011488 -0.000003212 -0.000038877 22 1 -0.000001924 0.000006350 0.000017479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615727 RMS 0.000166248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485083 RMS 0.000098901 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.85D-05 DEPred=-1.45D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 1.4270D+00 8.4456D-02 Trust test= 1.28D+00 RLast= 2.82D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00465 0.00629 0.01281 0.01431 0.01594 Eigenvalues --- 0.01767 0.01838 0.01927 0.02162 0.02173 Eigenvalues --- 0.02176 0.02199 0.02227 0.02230 0.04265 Eigenvalues --- 0.05358 0.06304 0.07387 0.10069 0.10356 Eigenvalues --- 0.10693 0.12085 0.13840 0.15910 0.16000 Eigenvalues --- 0.16000 0.16000 0.16044 0.16093 0.16339 Eigenvalues --- 0.20562 0.22082 0.22901 0.23994 0.24990 Eigenvalues --- 0.25002 0.25033 0.25337 0.30616 0.31548 Eigenvalues --- 0.32511 0.34152 0.34312 0.34355 0.34599 Eigenvalues --- 0.35065 0.35419 0.35615 0.36106 0.38506 Eigenvalues --- 0.42287 0.43455 0.46402 0.46824 0.48767 Eigenvalues --- 0.51183 0.53117 0.53349 0.57929 1.04002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-6.40283481D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26773 0.13941 -0.12478 -0.43676 0.15440 Iteration 1 RMS(Cart)= 0.00358213 RMS(Int)= 0.00000861 Iteration 2 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84563 -0.00000 -0.00033 0.00026 -0.00007 2.84556 R2 2.86847 0.00001 -0.00007 0.00010 0.00004 2.86850 R3 2.07023 0.00000 -0.00012 0.00010 -0.00002 2.07020 R4 2.06360 -0.00001 0.00011 -0.00011 0.00000 2.06360 R5 2.62514 -0.00010 0.00006 -0.00042 -0.00036 2.62477 R6 2.63866 0.00019 0.00096 -0.00046 0.00051 2.63916 R7 2.63071 -0.00019 0.00010 -0.00052 -0.00042 2.63030 R8 2.04901 -0.00000 -0.00017 0.00012 -0.00005 2.04896 R9 2.63426 0.00023 0.00038 0.00032 0.00070 2.63496 R10 2.04228 0.00004 0.00026 -0.00027 -0.00001 2.04227 R11 2.65015 -0.00011 -0.00253 0.00174 -0.00079 2.64936 R12 5.43322 0.00005 0.00217 -0.00124 0.00092 5.43414 R13 2.56158 -0.00042 -0.00034 -0.00009 -0.00043 2.56115 R14 2.61049 0.00013 -0.00210 0.00184 -0.00026 2.61023 R15 3.61071 0.00019 0.00508 -0.00279 0.00230 3.61301 R16 2.04573 -0.00011 -0.00031 -0.00005 -0.00036 2.04537 R17 5.39350 0.00010 -0.00006 0.00072 0.00066 5.39415 R18 2.68603 -0.00010 -0.00048 0.00039 -0.00009 2.68594 R19 2.05511 -0.00001 -0.00005 0.00006 0.00001 2.05512 R20 2.06701 0.00000 0.00009 -0.00009 -0.00000 2.06700 R21 2.06720 0.00000 0.00009 -0.00009 0.00000 2.06720 R22 2.56614 0.00004 -0.00001 0.00008 0.00007 2.56621 R23 2.27024 -0.00001 0.00002 -0.00003 -0.00001 2.27023 R24 1.83348 -0.00001 -0.00001 0.00000 -0.00001 1.83348 A1 2.00155 -0.00003 -0.00039 0.00021 -0.00018 2.00137 A2 1.93989 0.00003 -0.00044 0.00072 0.00029 1.94017 A3 1.93881 0.00000 0.00051 -0.00057 -0.00006 1.93875 A4 1.85361 0.00001 0.00040 -0.00018 0.00022 1.85383 A5 1.87887 -0.00000 -0.00012 -0.00006 -0.00018 1.87869 A6 1.84209 -0.00001 0.00007 -0.00015 -0.00007 1.84201 A7 2.11325 -0.00005 -0.00052 0.00029 -0.00023 2.11302 A8 2.10837 0.00004 0.00040 -0.00015 0.00026 2.10863 A9 2.06156 0.00001 0.00011 -0.00014 -0.00003 2.06153 A10 2.11729 0.00012 -0.00042 0.00077 0.00036 2.11764 A11 2.09221 -0.00005 0.00021 -0.00038 -0.00016 2.09205 A12 2.07369 -0.00007 0.00020 -0.00040 -0.00020 2.07350 A13 2.10361 -0.00002 0.00001 -0.00005 -0.00004 2.10356 A14 2.08284 -0.00009 -0.00024 -0.00057 -0.00081 2.08202 A15 2.09674 0.00011 0.00024 0.00062 0.00086 2.09760 A16 2.06079 -0.00008 -0.00072 0.00005 -0.00067 2.06012 A17 2.67670 -0.00004 0.00009 -0.00030 -0.00021 2.67649 A18 2.17424 -0.00021 -0.00048 0.00004 -0.00044 2.17379 A19 2.04815 0.00028 0.00120 -0.00008 0.00112 2.04926 A20 1.43223 0.00025 0.00039 0.00027 0.00065 1.43288 A21 2.11246 0.00013 0.00219 -0.00106 0.00113 2.11359 A22 2.11065 -0.00016 -0.00117 0.00043 -0.00074 2.10991 A23 2.09886 -0.00009 0.00117 -0.00159 -0.00041 2.09844 A24 2.73376 -0.00009 0.00063 -0.00069 -0.00006 2.73370 A25 2.07366 0.00025 -0.00000 0.00115 0.00115 2.07481 A26 1.45057 0.00018 -0.00180 0.00228 0.00047 1.45104 A27 0.87343 0.00003 -0.00042 0.00040 -0.00003 0.87340 A28 2.07076 -0.00049 -0.00329 0.00222 -0.00107 2.06969 A29 1.84377 -0.00005 -0.00058 0.00050 -0.00007 1.84369 A30 1.94259 -0.00001 0.00021 -0.00024 -0.00002 1.94256 A31 1.94301 -0.00002 0.00020 -0.00027 -0.00007 1.94294 A32 1.90981 0.00003 0.00013 -0.00005 0.00008 1.90989 A33 1.90950 0.00004 0.00013 -0.00005 0.00009 1.90958 A34 1.91371 0.00001 -0.00010 0.00011 0.00000 1.91372 A35 1.93053 0.00001 -0.00012 0.00015 0.00001 1.93054 A36 2.21377 -0.00001 0.00008 -0.00007 -0.00001 2.21376 A37 2.13875 0.00000 0.00013 -0.00010 0.00001 2.13876 A38 1.86399 -0.00000 -0.00005 0.00006 0.00001 1.86401 D1 1.83377 -0.00004 -0.00455 -0.00085 -0.00541 1.82836 D2 -1.30826 -0.00004 -0.00431 -0.00057 -0.00488 -1.31314 D3 -2.34687 -0.00003 -0.00464 -0.00039 -0.00503 -2.35190 D4 0.79428 -0.00002 -0.00439 -0.00011 -0.00450 0.78978 D5 -0.30135 -0.00002 -0.00451 -0.00047 -0.00498 -0.30633 D6 2.83980 -0.00001 -0.00426 -0.00020 -0.00445 2.83535 D7 -2.96097 -0.00002 -0.00362 -0.00067 -0.00429 -2.96526 D8 0.19783 0.00001 -0.00493 0.00007 -0.00485 0.19298 D9 1.17265 -0.00005 -0.00311 -0.00159 -0.00470 1.16795 D10 -1.95175 -0.00002 -0.00441 -0.00085 -0.00526 -1.95701 D11 -0.79370 -0.00004 -0.00332 -0.00131 -0.00464 -0.79834 D12 2.36509 -0.00001 -0.00463 -0.00057 -0.00520 2.35989 D13 -3.14088 0.00001 0.00021 0.00054 0.00075 -3.14012 D14 0.00107 0.00001 0.00025 0.00021 0.00046 0.00152 D15 0.00114 0.00000 -0.00003 0.00027 0.00024 0.00138 D16 -3.14010 -0.00000 0.00001 -0.00006 -0.00005 -3.14015 D17 -3.14017 -0.00003 -0.00010 -0.00119 -0.00128 -3.14145 D18 0.00725 0.00001 -0.00036 0.00040 0.00004 0.00729 D19 -3.13504 -0.00000 0.00064 -0.00030 0.00034 -3.13470 D20 0.00100 -0.00003 0.00014 -0.00092 -0.00077 0.00023 D21 -3.13476 0.00001 -0.00012 0.00067 0.00055 -3.13421 D22 0.00613 0.00001 0.00088 -0.00003 0.00085 0.00698 D23 -0.00108 -0.00000 -0.00002 -0.00015 -0.00018 -0.00126 D24 -3.14054 -0.00001 0.00007 -0.00041 -0.00034 -3.14088 D25 3.14016 0.00000 -0.00006 0.00017 0.00012 3.14028 D26 0.00071 -0.00000 0.00003 -0.00009 -0.00005 0.00066 D27 -0.00109 0.00002 -0.00004 0.00065 0.00061 -0.00048 D28 -0.00558 -0.00001 -0.00061 -0.00034 -0.00095 -0.00653 D29 -3.13814 -0.00002 0.00020 -0.00102 -0.00082 -3.13895 D30 3.13835 0.00002 -0.00014 0.00091 0.00078 3.13912 D31 3.13386 -0.00001 -0.00070 -0.00008 -0.00078 3.13307 D32 0.00130 -0.00002 0.00010 -0.00075 -0.00065 0.00065 D33 0.00323 -0.00004 0.00016 -0.00131 -0.00114 0.00209 D34 3.14061 -0.00000 -0.00006 0.00024 0.00018 3.14078 D35 0.00672 0.00002 0.00071 0.00040 0.00111 0.00783 D36 3.14080 0.00002 0.00004 0.00096 0.00100 -3.14139 D37 -0.01289 0.00002 0.00004 0.00050 0.00054 -0.01235 D38 3.13322 -0.00003 0.00028 -0.00116 -0.00088 3.13234 D39 3.13279 0.00001 0.00040 0.00020 0.00060 3.13339 D40 -0.00323 0.00004 -0.00022 0.00147 0.00125 -0.00199 D41 3.13261 0.00000 0.00004 -0.00011 -0.00006 3.13255 D42 -0.00741 -0.00001 -0.00092 -0.00018 -0.00110 -0.00851 D43 3.13358 -0.00002 -0.00005 -0.00079 -0.00084 3.13274 D44 -3.13512 -0.00000 -0.00004 0.00002 -0.00002 -3.13514 D45 -1.06387 0.00000 -0.00011 0.00013 0.00002 -1.06385 D46 1.07695 -0.00000 0.00004 -0.00009 -0.00004 1.07691 D47 -3.11205 0.00000 -0.00086 -0.00005 -0.00091 -3.11295 D48 0.01322 -0.00003 0.00038 -0.00075 -0.00037 0.01284 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.022502 0.001800 NO RMS Displacement 0.003582 0.001200 NO Predicted change in Energy=-3.001588D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022557 0.002750 -0.017798 2 6 0 0.028481 0.005306 1.487996 3 6 0 1.220952 -0.007236 2.200102 4 6 0 1.232840 -0.006694 3.591944 5 6 0 0.037911 0.008075 4.310395 6 6 0 -1.164368 0.022818 3.589388 7 6 0 -1.168033 0.020285 2.208120 8 1 0 -2.117181 0.023445 1.687911 9 35 0 -2.829039 0.051193 4.529341 10 8 0 -0.045603 0.012694 5.663113 11 6 0 1.157882 -0.013523 6.418847 12 1 0 0.849267 -0.011091 7.461659 13 1 0 1.736793 -0.918426 6.212850 14 1 0 1.772110 0.869432 6.219425 15 1 0 2.179821 -0.016005 4.112616 16 1 0 2.166525 -0.017657 1.669620 17 6 0 -0.346698 -1.328068 -0.647666 18 8 0 -0.113649 -1.304919 -1.985300 19 1 0 -0.391495 -2.166919 -2.333314 20 8 0 -0.801017 -2.288764 -0.087390 21 1 0 -0.689846 0.735832 -0.411758 22 1 0 0.995971 0.298095 -0.414939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505808 0.000000 3 C 2.520978 1.388970 0.000000 4 C 3.807245 2.424298 1.391893 0.000000 5 C 4.328224 2.822416 2.419330 1.394362 0.000000 6 C 3.797497 2.416412 2.760574 2.397391 1.401979 7 C 2.524386 1.396586 2.389157 2.771261 2.423636 8 H 2.736485 2.155032 3.377338 3.853426 3.394419 9 Br 5.367534 4.173405 4.672387 4.169044 2.875621 10 O 5.681329 4.175781 3.687412 2.434037 1.355302 11 C 6.536026 5.058577 4.219222 2.827905 2.387545 12 H 7.525020 6.029810 5.274670 3.888681 3.254094 13 H 6.527492 5.108411 4.147109 2.820350 2.713659 14 H 6.535673 5.115992 4.150576 2.821713 2.719150 15 H 4.659878 3.393722 2.139444 1.080722 2.151157 16 H 2.728442 2.145867 1.084264 2.137105 3.391954 17 C 1.517945 2.545525 3.508832 4.713307 5.149327 18 O 2.366351 3.714926 4.580691 5.882523 6.432939 19 H 3.200080 4.415580 5.274094 6.512581 7.003846 20 O 2.436012 2.903905 3.811345 4.783505 5.031877 21 H 1.095505 2.158409 3.320409 4.503077 4.833011 22 H 1.092010 2.154744 2.642401 4.025433 4.830194 6 7 8 9 10 6 C 0.000000 7 C 1.381275 0.000000 8 H 2.126844 1.082363 0.000000 9 Br 1.911922 2.854463 2.929375 0.000000 10 O 2.356285 3.632752 4.482609 3.005734 0.000000 11 C 3.660602 4.810535 5.754056 4.412478 1.421336 12 H 4.364672 5.627624 6.491315 4.704498 2.009011 13 H 4.023088 5.035579 6.017916 4.961974 2.084737 14 H 4.031966 5.045399 6.031326 4.969554 2.085081 15 H 3.385096 3.851825 4.934063 5.026615 2.712448 16 H 3.844736 3.377973 4.283942 5.756597 4.565350 17 C 4.521736 3.263152 3.227401 5.904725 6.458656 18 O 5.826152 4.522463 4.389895 7.186998 7.761377 19 H 6.361657 5.100147 4.893459 7.612994 8.295372 20 O 4.358226 3.276550 3.198483 5.559000 6.239844 21 H 4.091788 2.757614 2.636929 5.427646 6.151589 22 H 4.558232 3.411823 3.766846 6.256003 6.173253 11 12 13 14 15 11 C 0.000000 12 H 1.087522 0.000000 13 H 1.093812 1.780585 0.000000 14 H 1.093917 1.780479 1.788219 0.000000 15 H 2.522512 3.603676 2.328438 2.321393 0.000000 16 H 4.855156 5.939943 4.651559 4.652227 2.443033 17 C 7.343528 8.302163 7.181603 7.515004 5.546629 18 O 8.597337 9.583644 8.413275 8.694907 6.641227 19 H 9.145382 10.105868 8.895238 9.330056 7.265543 20 O 7.165552 8.056015 6.929021 7.508069 5.629466 21 H 7.115673 8.057138 7.246419 7.074720 5.410196 22 H 6.842803 7.884029 6.779110 6.703999 4.690300 16 17 18 19 20 16 H 0.000000 17 C 3.661049 0.000000 18 O 4.496074 1.357982 0.000000 19 H 5.214045 1.883371 0.970234 0.000000 20 O 4.129325 1.201355 2.245549 2.286204 0.000000 21 H 3.613687 2.105489 2.640588 3.493902 3.043970 22 H 2.411489 2.121633 2.503387 3.417823 3.166748 21 22 21 H 0.000000 22 H 1.741724 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871291 0.309795 -0.851174 2 6 0 1.418049 0.569397 -0.554269 3 6 0 0.941970 1.862532 -0.379940 4 6 0 -0.399822 2.108706 -0.103609 5 6 0 -1.305752 1.054232 0.004192 6 6 0 -0.823222 -0.249944 -0.174231 7 6 0 0.510185 -0.486345 -0.446369 8 1 0 0.845453 -1.508119 -0.569178 9 35 0 -2.027963 -1.728807 -0.043806 10 8 0 -2.627279 1.200116 0.267113 11 6 0 -3.140913 2.510738 0.463701 12 1 0 -4.202270 2.382725 0.663296 13 1 0 -2.666122 2.999361 1.319414 14 1 0 -3.010924 3.127185 -0.430586 15 1 0 -0.734731 3.128109 0.025283 16 1 0 1.621877 2.703433 -0.458925 17 6 0 3.671223 -0.228230 0.321343 18 8 0 4.999045 -0.222946 0.036781 19 1 0 5.452505 -0.599403 0.807500 20 8 0 3.235858 -0.630483 1.366284 21 1 0 2.985460 -0.420128 -1.660068 22 1 0 3.368400 1.216289 -1.202794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9042136 0.3160883 0.2479324 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1053.6086337400 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 1.89D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 9.16D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000861 -0.000068 0.000456 Ang= 0.11 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37498124 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112504 0.000032152 0.000005577 2 6 -0.000008607 0.000001533 -0.000039404 3 6 -0.000048822 -0.000035191 0.000110425 4 6 0.000075307 0.000009498 -0.000052998 5 6 0.000011692 -0.000078402 0.000364368 6 6 -0.000184012 0.000081032 0.000185293 7 6 -0.000093288 -0.000015747 -0.000216229 8 1 0.000072800 0.000019366 -0.000149811 9 35 0.000073496 -0.000018967 0.000012964 10 8 0.000068963 0.000012585 -0.000167066 11 6 0.000048486 0.000004910 -0.000012897 12 1 -0.000020673 0.000001153 -0.000014475 13 1 -0.000010291 0.000000901 -0.000011313 14 1 -0.000008614 -0.000000253 -0.000009302 15 1 0.000020024 0.000008838 0.000005944 16 1 0.000026100 0.000005236 -0.000004017 17 6 0.000113304 -0.000070907 0.000046646 18 8 -0.000058633 0.000027397 -0.000035566 19 1 0.000009688 0.000001522 0.000008042 20 8 -0.000007466 0.000014412 -0.000005386 21 1 0.000019296 -0.000007297 -0.000024857 22 1 0.000013756 0.000006229 0.000004060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364368 RMS 0.000078641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223682 RMS 0.000049866 Search for a local minimum. Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -3.34D-06 DEPred=-3.00D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 1.4270D+00 5.3541D-02 Trust test= 1.11D+00 RLast= 1.78D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00328 0.00612 0.01334 0.01431 0.01594 Eigenvalues --- 0.01773 0.01872 0.01925 0.02162 0.02173 Eigenvalues --- 0.02176 0.02198 0.02224 0.02512 0.04272 Eigenvalues --- 0.05305 0.06302 0.07369 0.10072 0.10354 Eigenvalues --- 0.10693 0.12170 0.13863 0.14724 0.15999 Eigenvalues --- 0.16000 0.16001 0.16015 0.16083 0.16429 Eigenvalues --- 0.21632 0.22907 0.23368 0.23943 0.24807 Eigenvalues --- 0.25001 0.25054 0.25567 0.30617 0.31683 Eigenvalues --- 0.32469 0.34149 0.34312 0.34363 0.34599 Eigenvalues --- 0.35067 0.35412 0.35643 0.36177 0.37975 Eigenvalues --- 0.42299 0.43825 0.46095 0.46733 0.47976 Eigenvalues --- 0.52615 0.53110 0.53357 0.58377 1.04005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-2.83164227D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27091 0.03045 -0.28636 0.01833 -0.09700 RFO-DIIS coefs: 0.06367 Iteration 1 RMS(Cart)= 0.00251580 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84556 0.00000 -0.00023 0.00022 -0.00002 2.84555 R2 2.86850 0.00000 -0.00002 0.00005 0.00002 2.86852 R3 2.07020 -0.00001 -0.00003 0.00001 -0.00002 2.07018 R4 2.06360 0.00001 0.00002 0.00000 0.00002 2.06362 R5 2.62477 0.00006 -0.00054 0.00041 -0.00013 2.62464 R6 2.63916 -0.00002 0.00100 -0.00082 0.00018 2.63934 R7 2.63030 -0.00003 -0.00045 0.00019 -0.00026 2.63004 R8 2.04896 0.00002 -0.00014 0.00016 0.00002 2.04898 R9 2.63496 0.00005 0.00100 -0.00064 0.00036 2.63532 R10 2.04227 0.00002 -0.00006 0.00008 0.00002 2.04228 R11 2.64936 0.00015 -0.00135 0.00127 -0.00008 2.64928 R12 5.43414 0.00002 0.00049 -0.00035 0.00014 5.43427 R13 2.56115 -0.00022 -0.00023 -0.00019 -0.00042 2.56073 R14 2.61023 0.00022 -0.00074 0.00097 0.00023 2.61046 R15 3.61301 -0.00013 0.00216 -0.00156 0.00060 3.61361 R16 2.04537 0.00001 -0.00053 0.00039 -0.00015 2.04522 R17 5.39415 0.00010 -0.00037 0.00085 0.00049 5.39464 R18 2.68594 -0.00002 -0.00011 0.00006 -0.00005 2.68588 R19 2.05512 -0.00001 0.00001 -0.00001 -0.00001 2.05511 R20 2.06700 -0.00000 0.00003 -0.00003 -0.00001 2.06700 R21 2.06720 -0.00000 0.00003 -0.00003 -0.00001 2.06719 R22 2.56621 0.00002 0.00005 0.00000 0.00005 2.56627 R23 2.27023 -0.00001 0.00000 -0.00001 -0.00001 2.27022 R24 1.83348 -0.00001 0.00000 -0.00001 -0.00001 1.83347 A1 2.00137 -0.00003 -0.00028 0.00016 -0.00012 2.00125 A2 1.94017 0.00002 -0.00009 0.00038 0.00029 1.94046 A3 1.93875 0.00001 0.00022 -0.00031 -0.00009 1.93866 A4 1.85383 0.00002 0.00027 -0.00011 0.00016 1.85398 A5 1.87869 -0.00001 -0.00009 -0.00007 -0.00016 1.87853 A6 1.84201 -0.00001 -0.00001 -0.00007 -0.00007 1.84194 A7 2.11302 0.00003 -0.00070 0.00067 -0.00003 2.11299 A8 2.10863 -0.00003 0.00052 -0.00048 0.00004 2.10867 A9 2.06153 0.00000 0.00018 -0.00019 -0.00001 2.06153 A10 2.11764 0.00007 0.00003 0.00024 0.00027 2.11792 A11 2.09205 -0.00003 -0.00006 -0.00004 -0.00010 2.09195 A12 2.07350 -0.00005 0.00003 -0.00020 -0.00018 2.07332 A13 2.10356 -0.00001 0.00008 -0.00012 -0.00004 2.10353 A14 2.08202 -0.00000 -0.00116 0.00078 -0.00038 2.08164 A15 2.09760 0.00001 0.00108 -0.00066 0.00041 2.09801 A16 2.06012 -0.00001 -0.00072 0.00044 -0.00028 2.05984 A17 2.67649 -0.00004 -0.00027 0.00017 -0.00009 2.67640 A18 2.17379 -0.00007 -0.00032 -0.00006 -0.00038 2.17342 A19 2.04926 0.00008 0.00104 -0.00038 0.00066 2.04993 A20 1.43288 0.00011 0.00059 -0.00011 0.00047 1.43335 A21 2.11359 -0.00003 0.00137 -0.00099 0.00039 2.11398 A22 2.10991 -0.00003 -0.00095 0.00061 -0.00034 2.10957 A23 2.09844 -0.00008 -0.00001 -0.00057 -0.00058 2.09787 A24 2.73370 -0.00008 -0.00002 -0.00020 -0.00022 2.73349 A25 2.07481 0.00011 0.00096 -0.00005 0.00092 2.07572 A26 1.45104 0.00015 0.00003 0.00077 0.00079 1.45183 A27 0.87340 0.00005 -0.00002 0.00010 0.00008 0.87348 A28 2.06969 -0.00010 -0.00133 0.00071 -0.00062 2.06907 A29 1.84369 -0.00003 -0.00012 0.00000 -0.00012 1.84358 A30 1.94256 -0.00001 0.00013 -0.00020 -0.00007 1.94250 A31 1.94294 -0.00001 0.00011 -0.00017 -0.00006 1.94288 A32 1.90989 0.00002 -0.00002 0.00012 0.00010 1.90999 A33 1.90958 0.00002 -0.00002 0.00012 0.00010 1.90968 A34 1.91372 0.00001 -0.00008 0.00013 0.00005 1.91376 A35 1.93054 -0.00001 -0.00004 0.00003 -0.00001 1.93053 A36 2.21376 0.00000 0.00000 -0.00001 -0.00000 2.21376 A37 2.13876 0.00001 0.00003 -0.00002 0.00001 2.13877 A38 1.86401 -0.00001 0.00000 -0.00003 -0.00002 1.86398 D1 1.82836 -0.00004 -0.00378 -0.00028 -0.00406 1.82431 D2 -1.31314 -0.00004 -0.00350 -0.00029 -0.00379 -1.31693 D3 -2.35190 -0.00002 -0.00370 -0.00002 -0.00372 -2.35562 D4 0.78978 -0.00002 -0.00342 -0.00003 -0.00345 0.78633 D5 -0.30633 -0.00002 -0.00363 -0.00006 -0.00369 -0.31002 D6 2.83535 -0.00001 -0.00335 -0.00007 -0.00342 2.83193 D7 -2.96526 -0.00003 -0.00349 -0.00004 -0.00353 -2.96879 D8 0.19298 0.00001 -0.00367 0.00008 -0.00359 0.18939 D9 1.16795 -0.00005 -0.00339 -0.00054 -0.00394 1.16401 D10 -1.95701 -0.00001 -0.00357 -0.00042 -0.00399 -1.96100 D11 -0.79834 -0.00004 -0.00347 -0.00038 -0.00385 -0.80219 D12 2.35989 -0.00000 -0.00364 -0.00027 -0.00391 2.35598 D13 -3.14012 0.00000 0.00031 0.00002 0.00033 -3.13980 D14 0.00152 0.00001 0.00031 0.00001 0.00032 0.00184 D15 0.00138 0.00000 0.00004 0.00003 0.00007 0.00145 D16 -3.14015 0.00000 0.00004 0.00002 0.00006 -3.14010 D17 -3.14145 0.00001 -0.00027 -0.00001 -0.00028 3.14145 D18 0.00729 -0.00002 -0.00029 -0.00012 -0.00041 0.00688 D19 -3.13470 -0.00001 0.00014 -0.00037 -0.00023 -3.13493 D20 0.00023 0.00001 -0.00000 -0.00002 -0.00002 0.00020 D21 -3.13421 -0.00001 -0.00002 -0.00013 -0.00015 -3.13436 D22 0.00698 -0.00001 0.00041 -0.00038 0.00002 0.00701 D23 -0.00126 0.00000 -0.00002 0.00002 -0.00000 -0.00126 D24 -3.14088 0.00000 0.00002 -0.00001 0.00002 -3.14086 D25 3.14028 -0.00000 -0.00002 0.00003 0.00001 3.14029 D26 0.00066 0.00000 0.00003 0.00000 0.00003 0.00068 D27 -0.00048 -0.00001 -0.00003 -0.00007 -0.00010 -0.00058 D28 -0.00653 0.00000 -0.00040 0.00018 -0.00023 -0.00676 D29 -3.13895 0.00001 0.00003 -0.00002 0.00001 -3.13894 D30 3.13912 -0.00002 -0.00008 -0.00004 -0.00012 3.13900 D31 3.13307 -0.00000 -0.00045 0.00020 -0.00025 3.13283 D32 0.00065 0.00001 -0.00002 0.00001 -0.00001 0.00064 D33 0.00209 0.00003 0.00007 0.00008 0.00015 0.00223 D34 3.14078 0.00000 0.00001 0.00003 0.00004 3.14082 D35 0.00783 -0.00000 0.00045 -0.00023 0.00022 0.00804 D36 -3.14139 -0.00001 0.00009 -0.00007 0.00002 -3.14137 D37 -0.01235 -0.00001 0.00005 -0.00004 0.00000 -0.01235 D38 3.13234 0.00002 0.00011 0.00001 0.00012 3.13246 D39 3.13339 -0.00000 0.00024 -0.00013 0.00011 3.13351 D40 -0.00199 -0.00003 -0.00006 -0.00003 -0.00008 -0.00207 D41 3.13255 -0.00000 -0.00004 0.00008 0.00003 3.13258 D42 -0.00851 0.00001 -0.00048 0.00038 -0.00010 -0.00861 D43 3.13274 0.00001 -0.00011 0.00016 0.00005 3.13279 D44 -3.13514 0.00000 -0.00004 0.00002 -0.00002 -3.13516 D45 -1.06385 -0.00000 -0.00007 0.00006 -0.00000 -1.06385 D46 1.07691 -0.00000 -0.00000 -0.00003 -0.00004 1.07688 D47 -3.11295 0.00001 -0.00051 0.00001 -0.00050 -3.11345 D48 0.01284 -0.00003 -0.00034 -0.00010 -0.00045 0.01240 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.016852 0.001800 NO RMS Displacement 0.002516 0.001200 NO Predicted change in Energy=-1.098591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021582 0.003047 -0.017508 2 6 0 0.027364 0.005913 1.488277 3 6 0 1.219716 -0.007834 2.200425 4 6 0 1.231893 -0.007408 3.592128 5 6 0 0.036941 0.008474 4.310885 6 6 0 -1.165206 0.024563 3.589767 7 6 0 -1.169258 0.022086 2.208378 8 1 0 -2.118002 0.026339 1.687601 9 35 0 -2.830015 0.054660 4.530070 10 8 0 -0.045808 0.013079 5.663428 11 6 0 1.158509 -0.014362 6.417737 12 1 0 0.850994 -0.011697 7.460869 13 1 0 1.736250 -0.919826 6.210945 14 1 0 1.773322 0.868018 6.217598 15 1 0 2.179178 -0.017661 4.112248 16 1 0 2.165271 -0.019142 1.669906 17 6 0 -0.343753 -1.329048 -0.646991 18 8 0 -0.114866 -1.304143 -1.985342 19 1 0 -0.389563 -2.167328 -2.332901 20 8 0 -0.792100 -2.292042 -0.085861 21 1 0 -0.692589 0.734123 -0.411964 22 1 0 0.994320 0.300808 -0.414530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505798 0.000000 3 C 2.520887 1.388901 0.000000 4 C 3.807156 2.424306 1.391756 0.000000 5 C 4.328424 2.822626 2.419352 1.394552 0.000000 6 C 3.797547 2.416368 2.760285 2.397314 1.401937 7 C 2.524486 1.396679 2.389174 2.771491 2.423971 8 H 2.736011 2.154703 3.377057 3.853591 3.394955 9 Br 5.367935 4.173667 4.672415 4.169255 2.875693 10 O 5.681344 4.175798 3.687055 2.433767 1.355079 11 C 6.534928 5.057616 4.217761 2.826570 2.386894 12 H 7.524245 6.029140 5.273352 3.887449 3.253534 13 H 6.525750 5.106944 4.145214 2.818702 2.712862 14 H 6.534012 5.114496 4.148647 2.820037 2.718343 15 H 4.659457 3.393536 2.139096 1.080730 2.151586 16 H 2.728235 2.145755 1.084276 2.136883 3.391950 17 C 1.517957 2.545431 3.506825 4.711637 5.149217 18 O 2.366376 3.715172 4.580630 5.882470 6.433388 19 H 3.200096 4.415677 5.272973 6.511555 7.003993 20 O 2.436018 2.903451 3.806851 4.779509 5.031010 21 H 1.095494 2.158596 3.321443 4.504026 4.833641 22 H 1.092020 2.154678 2.642736 4.025512 4.830278 6 7 8 9 10 6 C 0.000000 7 C 1.381397 0.000000 8 H 2.127454 1.082286 0.000000 9 Br 1.912240 2.854720 2.930425 0.000000 10 O 2.356534 3.633124 4.483454 3.006333 0.000000 11 C 3.660407 4.810252 5.754248 4.413205 1.421308 12 H 4.364837 5.627719 6.492072 4.705721 2.008896 13 H 4.022548 5.034850 6.017568 4.962433 2.084663 14 H 4.031359 5.044623 6.030895 4.969911 2.085009 15 H 3.385214 3.852054 4.934228 5.027108 2.712502 16 H 3.844458 3.377978 4.283551 5.756637 4.564880 17 C 4.522960 3.264989 3.230380 5.907462 6.458441 18 O 5.826707 4.523042 4.390130 7.188113 7.761670 19 H 6.362705 5.101438 4.895315 7.615340 8.295398 20 O 4.360746 3.280391 3.205943 5.564793 6.238979 21 H 4.091539 2.756883 2.634565 5.427150 6.152123 22 H 4.557879 3.411510 3.765745 6.255812 6.173024 11 12 13 14 15 11 C 0.000000 12 H 1.087519 0.000000 13 H 1.093807 1.780642 0.000000 14 H 1.093912 1.780537 1.788241 0.000000 15 H 2.521320 3.602412 2.326932 2.319837 0.000000 16 H 4.853400 5.938235 4.649335 4.649965 2.442382 17 C 7.341361 8.300616 7.178103 7.512103 5.543940 18 O 8.596322 9.583016 8.411507 8.693202 6.640653 19 H 9.143602 10.104636 8.892280 9.327510 7.263570 20 O 7.161668 8.053127 6.922809 7.503397 5.623648 21 H 7.115589 8.057319 7.245531 7.074584 5.411166 22 H 6.841503 7.882900 6.777708 6.701768 4.690099 16 17 18 19 20 16 H 0.000000 17 C 3.657741 0.000000 18 O 4.495675 1.358010 0.000000 19 H 5.211943 1.883376 0.970229 0.000000 20 O 4.122479 1.201350 2.245578 2.286215 0.000000 21 H 3.615101 2.105611 2.638903 3.492885 3.045312 22 H 2.412129 2.121534 2.504718 3.418622 3.165784 21 22 21 H 0.000000 22 H 1.741674 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871168 0.305490 -0.852317 2 6 0 1.418160 0.566429 -0.555487 3 6 0 0.943224 1.859988 -0.381740 4 6 0 -0.398069 2.107772 -0.105114 5 6 0 -1.305197 1.054177 0.003660 6 6 0 -0.823780 -0.250426 -0.174319 7 6 0 0.509384 -0.488566 -0.446757 8 1 0 0.844297 -1.510404 -0.569328 9 35 0 -2.030183 -1.728241 -0.042734 10 8 0 -2.626202 1.202102 0.266919 11 6 0 -3.137082 2.513896 0.462658 12 1 0 -4.198603 2.388073 0.662761 13 1 0 -2.660911 3.002181 1.317791 14 1 0 -3.006148 3.129312 -0.432196 15 1 0 -0.731446 3.127761 0.023184 16 1 0 1.623885 2.700227 -0.461441 17 6 0 3.671801 -0.227439 0.322063 18 8 0 4.999122 -0.227643 0.034990 19 1 0 5.453001 -0.600120 0.807389 20 8 0 3.237281 -0.621886 1.370321 21 1 0 2.985034 -0.427670 -1.658305 22 1 0 3.368053 1.210576 -1.207890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9041658 0.3159556 0.2479028 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1053.5521629436 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 1.90D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 9.17D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000605 -0.000049 0.000278 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37498254 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124872 0.000026630 0.000003301 2 6 -0.000124772 0.000005236 -0.000020079 3 6 0.000036216 -0.000032495 0.000043821 4 6 -0.000007652 0.000008777 -0.000009595 5 6 0.000185369 -0.000070003 0.000105647 6 6 -0.000379392 0.000074106 0.000191930 7 6 0.000154861 -0.000014698 -0.000194019 8 1 -0.000017351 0.000019385 -0.000087099 9 35 0.000148339 -0.000019895 -0.000028099 10 8 0.000023275 0.000012839 -0.000098010 11 6 0.000024555 0.000004010 0.000072707 12 1 -0.000001348 0.000000737 -0.000006731 13 1 -0.000009129 0.000003438 0.000000302 14 1 -0.000007834 -0.000002762 0.000002300 15 1 -0.000018018 0.000007930 0.000028927 16 1 0.000023207 0.000004052 -0.000008377 17 6 0.000084576 -0.000057931 0.000035430 18 8 -0.000046798 0.000024401 -0.000017191 19 1 0.000006820 0.000001268 0.000005262 20 8 0.000004434 0.000009734 -0.000006339 21 1 0.000022929 -0.000011219 -0.000006912 22 1 0.000022585 0.000006460 -0.000007177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379392 RMS 0.000077993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182082 RMS 0.000041756 Search for a local minimum. Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -1.30D-06 DEPred=-1.10D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 1.4270D+00 3.9695D-02 Trust test= 1.18D+00 RLast= 1.32D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00217 0.00609 0.01327 0.01431 0.01593 Eigenvalues --- 0.01777 0.01880 0.01926 0.02162 0.02172 Eigenvalues --- 0.02175 0.02198 0.02224 0.02615 0.04255 Eigenvalues --- 0.05186 0.06299 0.07222 0.10074 0.10355 Eigenvalues --- 0.10694 0.11939 0.13852 0.14681 0.16000 Eigenvalues --- 0.16000 0.16002 0.16024 0.16087 0.16481 Eigenvalues --- 0.21825 0.22867 0.23700 0.24382 0.24944 Eigenvalues --- 0.25000 0.25361 0.26215 0.30619 0.31929 Eigenvalues --- 0.33974 0.34229 0.34313 0.34483 0.34733 Eigenvalues --- 0.34938 0.35108 0.35501 0.35974 0.37355 Eigenvalues --- 0.42277 0.43978 0.46322 0.46753 0.49373 Eigenvalues --- 0.52301 0.53100 0.53352 0.66676 1.04006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-2.18569503D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.80273 -1.86299 0.12532 -0.07379 0.01157 RFO-DIIS coefs: -0.01167 0.00884 Iteration 1 RMS(Cart)= 0.00442037 RMS(Int)= 0.00001655 Iteration 2 RMS(Cart)= 0.00001932 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84555 -0.00001 -0.00007 -0.00002 -0.00009 2.84546 R2 2.86852 0.00000 0.00003 -0.00002 0.00002 2.86854 R3 2.07018 -0.00002 -0.00004 -0.00005 -0.00009 2.07009 R4 2.06362 0.00002 0.00004 0.00006 0.00010 2.06372 R5 2.62464 0.00010 -0.00031 0.00023 -0.00008 2.62456 R6 2.63934 -0.00010 0.00045 -0.00037 0.00008 2.63942 R7 2.63004 0.00004 -0.00051 0.00022 -0.00030 2.62974 R8 2.04898 0.00002 0.00002 0.00004 0.00006 2.04905 R9 2.63532 -0.00003 0.00077 -0.00037 0.00040 2.63572 R10 2.04228 -0.00000 0.00001 -0.00003 -0.00001 2.04227 R11 2.64928 0.00018 -0.00030 0.00047 0.00017 2.64944 R12 5.43427 -0.00001 0.00026 -0.00022 0.00004 5.43431 R13 2.56073 -0.00003 -0.00074 0.00028 -0.00046 2.56026 R14 2.61046 0.00015 0.00032 0.00014 0.00045 2.61092 R15 3.61361 -0.00018 0.00126 -0.00093 0.00033 3.61394 R16 2.04522 0.00006 -0.00033 0.00027 -0.00005 2.04517 R17 5.39464 0.00007 0.00077 0.00014 0.00091 5.39555 R18 2.68588 0.00004 -0.00010 0.00014 0.00004 2.68592 R19 2.05511 -0.00001 -0.00001 -0.00001 -0.00002 2.05509 R20 2.06700 -0.00001 -0.00001 -0.00001 -0.00002 2.06697 R21 2.06719 -0.00001 -0.00001 -0.00001 -0.00002 2.06717 R22 2.56627 0.00001 0.00010 -0.00003 0.00006 2.56633 R23 2.27022 -0.00001 -0.00002 -0.00000 -0.00002 2.27020 R24 1.83347 -0.00000 -0.00002 0.00000 -0.00002 1.83345 A1 2.00125 -0.00002 -0.00025 0.00002 -0.00022 2.00103 A2 1.94046 0.00000 0.00047 -0.00015 0.00032 1.94078 A3 1.93866 0.00002 -0.00012 0.00009 -0.00003 1.93863 A4 1.85398 0.00003 0.00032 0.00007 0.00039 1.85437 A5 1.87853 -0.00002 -0.00028 -0.00005 -0.00033 1.87820 A6 1.84194 -0.00001 -0.00013 0.00002 -0.00011 1.84183 A7 2.11299 0.00006 -0.00017 0.00023 0.00006 2.11305 A8 2.10867 -0.00006 0.00014 -0.00027 -0.00013 2.10854 A9 2.06153 0.00001 0.00003 0.00004 0.00007 2.06160 A10 2.11792 0.00001 0.00047 -0.00031 0.00015 2.11807 A11 2.09195 0.00000 -0.00018 0.00014 -0.00003 2.09191 A12 2.07332 -0.00001 -0.00029 0.00017 -0.00012 2.07320 A13 2.10353 0.00001 -0.00004 0.00012 0.00008 2.10361 A14 2.08164 0.00003 -0.00083 0.00049 -0.00034 2.08130 A15 2.09801 -0.00004 0.00087 -0.00061 0.00026 2.09827 A16 2.05984 0.00001 -0.00058 0.00036 -0.00022 2.05962 A17 2.67640 -0.00002 -0.00020 0.00015 -0.00006 2.67634 A18 2.17342 0.00003 -0.00068 0.00040 -0.00028 2.17314 A19 2.04993 -0.00004 0.00126 -0.00076 0.00050 2.05042 A20 1.43335 -0.00001 0.00088 -0.00055 0.00033 1.43369 A21 2.11398 -0.00008 0.00083 -0.00073 0.00010 2.11408 A22 2.10957 0.00004 -0.00070 0.00052 -0.00018 2.10939 A23 2.09787 -0.00005 -0.00100 0.00017 -0.00083 2.09704 A24 2.73349 -0.00003 -0.00038 0.00008 -0.00030 2.73318 A25 2.07572 0.00001 0.00170 -0.00069 0.00101 2.07674 A26 1.45183 0.00008 0.00139 -0.00026 0.00113 1.45296 A27 0.87348 0.00003 0.00013 -0.00008 0.00006 0.87354 A28 2.06907 0.00015 -0.00119 0.00107 -0.00012 2.06896 A29 1.84358 -0.00000 -0.00022 0.00007 -0.00015 1.84343 A30 1.94250 -0.00001 -0.00009 0.00004 -0.00006 1.94244 A31 1.94288 -0.00000 -0.00009 0.00004 -0.00005 1.94283 A32 1.90999 0.00000 0.00016 -0.00008 0.00009 1.91007 A33 1.90968 0.00000 0.00016 -0.00008 0.00008 1.90977 A34 1.91376 0.00001 0.00007 0.00001 0.00008 1.91384 A35 1.93053 -0.00002 -0.00003 -0.00005 -0.00007 1.93046 A36 2.21376 0.00001 -0.00000 0.00004 0.00004 2.21380 A37 2.13877 0.00001 0.00002 0.00001 0.00004 2.13881 A38 1.86398 -0.00001 -0.00004 -0.00000 -0.00004 1.86394 D1 1.82431 -0.00004 -0.00745 -0.00000 -0.00745 1.81685 D2 -1.31693 -0.00004 -0.00698 -0.00003 -0.00701 -1.32394 D3 -2.35562 -0.00002 -0.00686 -0.00001 -0.00687 -2.36248 D4 0.78633 -0.00002 -0.00638 -0.00004 -0.00642 0.77991 D5 -0.31002 -0.00001 -0.00680 -0.00002 -0.00682 -0.31684 D6 2.83193 -0.00001 -0.00632 -0.00006 -0.00638 2.82555 D7 -2.96879 -0.00003 -0.00665 -0.00024 -0.00689 -2.97568 D8 0.18939 -0.00000 -0.00656 -0.00030 -0.00686 0.18253 D9 1.16401 -0.00004 -0.00732 -0.00011 -0.00744 1.15657 D10 -1.96100 -0.00001 -0.00724 -0.00017 -0.00741 -1.96840 D11 -0.80219 -0.00003 -0.00719 -0.00015 -0.00734 -0.80953 D12 2.35598 -0.00001 -0.00711 -0.00020 -0.00731 2.34867 D13 -3.13980 0.00000 0.00056 -0.00003 0.00053 -3.13926 D14 0.00184 0.00000 0.00058 -0.00005 0.00053 0.00238 D15 0.00145 0.00000 0.00010 -0.00000 0.00010 0.00155 D16 -3.14010 0.00000 0.00012 -0.00002 0.00010 -3.13999 D17 3.14145 0.00001 -0.00041 -0.00000 -0.00041 3.14104 D18 0.00688 -0.00001 -0.00081 -0.00001 -0.00082 0.00606 D19 -3.13493 -0.00001 -0.00044 -0.00014 -0.00058 -3.13551 D20 0.00020 0.00001 0.00005 -0.00003 0.00002 0.00022 D21 -3.13436 -0.00001 -0.00035 -0.00004 -0.00039 -3.13476 D22 0.00701 -0.00001 0.00002 -0.00017 -0.00015 0.00686 D23 -0.00126 0.00000 0.00001 0.00001 0.00002 -0.00124 D24 -3.14086 0.00000 0.00008 -0.00000 0.00008 -3.14079 D25 3.14029 -0.00000 -0.00001 0.00003 0.00002 3.14030 D26 0.00068 0.00000 0.00006 0.00001 0.00007 0.00076 D27 -0.00058 -0.00001 -0.00026 0.00001 -0.00026 -0.00084 D28 -0.00676 0.00000 -0.00037 0.00011 -0.00026 -0.00702 D29 -3.13894 0.00001 0.00013 0.00000 0.00013 -3.13882 D30 3.13900 -0.00002 -0.00034 0.00002 -0.00031 3.13869 D31 3.13283 -0.00000 -0.00044 0.00013 -0.00032 3.13251 D32 0.00064 0.00001 0.00005 0.00002 0.00007 0.00071 D33 0.00223 0.00002 0.00042 -0.00004 0.00038 0.00261 D34 3.14082 0.00000 0.00006 -0.00004 0.00002 3.14084 D35 0.00804 -0.00000 0.00035 -0.00014 0.00021 0.00825 D36 -3.14137 -0.00001 -0.00007 -0.00004 -0.00012 -3.14149 D37 -0.01235 -0.00001 -0.00005 -0.00004 -0.00009 -0.01244 D38 3.13246 0.00002 0.00034 -0.00005 0.00029 3.13275 D39 3.13351 -0.00000 0.00018 -0.00009 0.00008 3.13359 D40 -0.00207 -0.00002 -0.00032 0.00006 -0.00026 -0.00233 D41 3.13258 -0.00000 0.00006 0.00007 0.00014 3.13272 D42 -0.00861 0.00001 -0.00014 0.00018 0.00004 -0.00857 D43 3.13279 0.00001 0.00018 0.00007 0.00025 3.13304 D44 -3.13516 0.00000 -0.00004 0.00002 -0.00002 -3.13518 D45 -1.06385 -0.00000 -0.00002 -0.00001 -0.00003 -1.06388 D46 1.07688 0.00000 -0.00006 0.00006 -0.00000 1.07687 D47 -3.11345 0.00001 -0.00082 0.00012 -0.00070 -3.11415 D48 0.01240 -0.00002 -0.00090 0.00017 -0.00073 0.01167 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.031647 0.001800 NO RMS Displacement 0.004420 0.001200 NO Predicted change in Energy=-1.084687D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019663 0.003532 -0.017344 2 6 0 0.025790 0.006906 1.488392 3 6 0 1.218193 -0.008970 2.200328 4 6 0 1.230805 -0.008722 3.591870 5 6 0 0.035982 0.009109 4.311208 6 6 0 -1.166332 0.027638 3.590257 7 6 0 -1.170771 0.025181 2.208629 8 1 0 -2.119094 0.031482 1.687166 9 35 0 -2.830832 0.060477 4.531371 10 8 0 -0.045831 0.013835 5.663561 11 6 0 1.159052 -0.015701 6.416928 12 1 0 0.852217 -0.012504 7.460248 13 1 0 1.734998 -0.922181 6.209650 14 1 0 1.775189 0.865624 6.216287 15 1 0 2.178406 -0.020595 4.111364 16 1 0 2.163654 -0.021844 1.669610 17 6 0 -0.338578 -1.330882 -0.646016 18 8 0 -0.118377 -1.302526 -1.985789 19 1 0 -0.387479 -2.167799 -2.332510 20 8 0 -0.775353 -2.298186 -0.083194 21 1 0 -0.698036 0.730871 -0.412167 22 1 0 0.990915 0.305877 -0.414682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505752 0.000000 3 C 2.520852 1.388859 0.000000 4 C 3.807025 2.424237 1.391599 0.000000 5 C 4.328587 2.822836 2.419456 1.394764 0.000000 6 C 3.797624 2.416489 2.760290 2.397414 1.402025 7 C 2.524392 1.396722 2.389222 2.771656 2.424325 8 H 2.735036 2.154215 3.376752 3.853744 3.395652 9 Br 5.368368 4.174072 4.672600 4.169454 2.875715 10 O 5.681292 4.175789 3.686769 2.433560 1.354833 11 C 6.534404 5.057199 4.217021 2.825978 2.386620 12 H 7.523814 6.028799 5.272638 3.886861 3.253176 13 H 6.524935 5.106356 4.144359 2.818047 2.712570 14 H 6.533240 5.113784 4.147661 2.819291 2.718048 15 H 4.659075 3.393301 2.138739 1.080723 2.151929 16 H 2.728215 2.145724 1.084308 2.136694 3.392048 17 C 1.517968 2.545218 3.503235 4.708582 5.148780 18 O 2.366351 3.715552 4.580751 5.882559 6.434002 19 H 3.200068 4.415815 5.271180 6.509895 7.004088 20 O 2.436040 2.902613 3.798579 4.772045 5.029180 21 H 1.095445 2.158744 3.323316 4.505523 4.834253 22 H 1.092072 2.154656 2.643683 4.026038 4.830529 6 7 8 9 10 6 C 0.000000 7 C 1.381637 0.000000 8 H 2.128268 1.082257 0.000000 9 Br 1.912416 2.855202 2.932049 0.000000 10 O 2.356757 3.633480 4.484467 3.006703 0.000000 11 C 3.660514 4.810357 5.754921 4.413650 1.421330 12 H 4.364972 5.627913 6.493004 4.706219 2.008798 13 H 4.022573 5.034795 6.018003 4.962766 2.084632 14 H 4.031228 5.044438 6.031101 4.970175 2.084986 15 H 3.385432 3.852205 4.934365 5.027469 2.712514 16 H 3.844495 3.378039 4.283117 5.756852 4.564509 17 C 4.525125 3.268095 3.235740 5.912067 6.457919 18 O 5.827506 4.523657 4.390107 7.189475 7.762127 19 H 6.364411 5.103396 4.898278 7.618927 8.295385 20 O 4.365382 3.287376 3.219809 5.575168 6.237214 21 H 4.090628 2.755004 2.629782 5.425571 6.152559 22 H 4.557485 3.410783 3.763671 6.255351 6.172939 11 12 13 14 15 11 C 0.000000 12 H 1.087508 0.000000 13 H 1.093794 1.780676 0.000000 14 H 1.093900 1.780569 1.788270 0.000000 15 H 2.520860 3.601925 2.326430 2.319196 0.000000 16 H 4.852452 5.937292 4.648260 4.648739 2.441799 17 C 7.338785 8.298651 7.174044 7.508918 5.539379 18 O 8.596127 9.582996 8.410997 8.692555 6.640318 19 H 9.141989 10.103477 8.889599 9.325273 7.260700 20 O 7.155645 8.048406 6.913403 7.496561 5.613059 21 H 7.116368 8.057966 7.245737 7.076115 5.413035 22 H 6.841241 7.882583 6.778168 6.700608 4.690609 16 17 18 19 20 16 H 0.000000 17 C 3.651968 0.000000 18 O 4.495526 1.358044 0.000000 19 H 5.208682 1.883371 0.970221 0.000000 20 O 4.109966 1.201339 2.245622 2.286235 0.000000 21 H 3.617962 2.105878 2.635715 3.490910 3.047849 22 H 2.413916 2.121331 2.507163 3.420103 3.163973 21 22 21 H 0.000000 22 H 1.741603 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871022 0.297993 -0.854271 2 6 0 1.418500 0.561529 -0.557592 3 6 0 0.945616 1.855930 -0.384869 4 6 0 -0.394962 2.106183 -0.107788 5 6 0 -1.303986 1.054111 0.002618 6 6 0 -0.824670 -0.251459 -0.174629 7 6 0 0.508216 -0.492079 -0.447465 8 1 0 0.842355 -1.514177 -0.569723 9 35 0 -2.033721 -1.727136 -0.040810 10 8 0 -2.624326 1.204951 0.266288 11 6 0 -3.132334 2.518065 0.460809 12 1 0 -4.193999 2.394565 0.661527 13 1 0 -2.654710 3.006223 1.315187 14 1 0 -3.000501 3.132158 -0.434806 15 1 0 -0.726249 3.126968 0.019528 16 1 0 1.627541 2.695071 -0.465777 17 6 0 3.672885 -0.225638 0.323461 18 8 0 4.999165 -0.236560 0.031663 19 1 0 5.453811 -0.601908 0.806999 20 8 0 3.239974 -0.605414 1.377773 21 1 0 2.984028 -0.441115 -1.654863 22 1 0 3.367714 1.200341 -1.217156 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9043002 0.3156987 0.2478561 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1053.4643492238 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 1.90D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 9.19D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001081 -0.000074 0.000420 Ang= 0.13 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37498422 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111389 0.000016713 -0.000001811 2 6 -0.000197289 0.000008253 0.000008459 3 6 0.000097383 -0.000027657 -0.000022773 4 6 -0.000099078 0.000004734 0.000067515 5 6 0.000293215 -0.000032040 -0.000196856 6 6 -0.000415106 0.000032088 0.000135385 7 6 0.000339509 0.000005166 -0.000103619 8 1 -0.000100293 0.000013519 0.000007558 9 35 0.000190635 -0.000013462 -0.000075454 10 8 -0.000032589 0.000007321 0.000016531 11 6 -0.000008008 0.000001102 0.000096099 12 1 0.000012788 0.000000124 0.000003243 13 1 -0.000004816 0.000003344 0.000004522 14 1 -0.000004632 -0.000002130 0.000005701 15 1 -0.000037027 0.000004587 0.000062282 16 1 0.000005624 0.000002106 -0.000005206 17 6 0.000009818 -0.000020699 0.000013797 18 8 -0.000023657 0.000009866 0.000000376 19 1 0.000005910 -0.000000074 -0.000000557 20 8 0.000032627 -0.000002048 -0.000005721 21 1 0.000022271 -0.000015746 0.000003421 22 1 0.000024104 0.000004932 -0.000012892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415106 RMS 0.000094807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237635 RMS 0.000051786 Search for a local minimum. Step number 13 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -1.67D-06 DEPred=-1.08D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 1.4270D+00 7.3614D-02 Trust test= 1.54D+00 RLast= 2.45D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00094 0.00607 0.01337 0.01431 0.01593 Eigenvalues --- 0.01776 0.01880 0.01925 0.02162 0.02171 Eigenvalues --- 0.02174 0.02198 0.02224 0.02697 0.04261 Eigenvalues --- 0.05212 0.06298 0.07124 0.10077 0.10352 Eigenvalues --- 0.10695 0.11854 0.13843 0.15368 0.16000 Eigenvalues --- 0.16001 0.16006 0.16033 0.16112 0.16848 Eigenvalues --- 0.21896 0.22879 0.23415 0.24310 0.24985 Eigenvalues --- 0.25003 0.25351 0.27164 0.30621 0.31881 Eigenvalues --- 0.33927 0.34140 0.34312 0.34403 0.34566 Eigenvalues --- 0.35077 0.35462 0.35501 0.36187 0.39715 Eigenvalues --- 0.42308 0.43924 0.46464 0.46826 0.50923 Eigenvalues --- 0.52385 0.53108 0.53349 0.80163 1.04006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.11802669D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00933818 RMS(Int)= 0.00007615 Iteration 2 RMS(Cart)= 0.00008708 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84546 0.00000 -0.00018 0.00006 -0.00012 2.84534 R2 2.86854 0.00000 0.00004 0.00002 0.00005 2.86860 R3 2.07009 -0.00003 -0.00018 -0.00003 -0.00022 2.06988 R4 2.06372 0.00003 0.00019 0.00002 0.00021 2.06393 R5 2.62456 0.00012 -0.00016 0.00016 0.00000 2.62456 R6 2.63942 -0.00015 0.00016 -0.00025 -0.00009 2.63934 R7 2.62974 0.00010 -0.00059 0.00022 -0.00037 2.62937 R8 2.04905 0.00001 0.00012 -0.00005 0.00007 2.04912 R9 2.63572 -0.00013 0.00080 -0.00041 0.00040 2.63612 R10 2.04227 -0.00000 -0.00003 0.00003 0.00000 2.04227 R11 2.64944 0.00013 0.00033 -0.00004 0.00029 2.64974 R12 5.43431 -0.00004 0.00008 -0.00001 0.00008 5.43439 R13 2.56026 0.00013 -0.00093 0.00034 -0.00059 2.55967 R14 2.61092 0.00003 0.00091 -0.00026 0.00065 2.61156 R15 3.61394 -0.00017 0.00066 -0.00026 0.00040 3.61434 R16 2.04517 0.00008 -0.00011 0.00015 0.00005 2.04522 R17 5.39555 -0.00000 0.00182 -0.00027 0.00155 5.39710 R18 2.68592 0.00005 0.00008 0.00001 0.00010 2.68602 R19 2.05509 -0.00000 -0.00004 0.00002 -0.00003 2.05507 R20 2.06697 -0.00001 -0.00005 0.00001 -0.00004 2.06693 R21 2.06717 -0.00001 -0.00005 0.00001 -0.00004 2.06713 R22 2.56633 -0.00000 0.00013 -0.00002 0.00011 2.56645 R23 2.27020 -0.00001 -0.00004 -0.00001 -0.00005 2.27016 R24 1.83345 -0.00000 -0.00003 0.00001 -0.00002 1.83343 A1 2.00103 -0.00001 -0.00045 0.00005 -0.00039 2.00063 A2 1.94078 -0.00001 0.00063 -0.00009 0.00055 1.94132 A3 1.93863 0.00002 -0.00006 0.00007 0.00001 1.93864 A4 1.85437 0.00002 0.00077 0.00010 0.00087 1.85524 A5 1.87820 -0.00002 -0.00067 -0.00014 -0.00081 1.87739 A6 1.84183 -0.00000 -0.00022 0.00001 -0.00021 1.84162 A7 2.11305 0.00008 0.00012 0.00023 0.00035 2.11339 A8 2.10854 -0.00008 -0.00025 -0.00018 -0.00043 2.10811 A9 2.06160 -0.00000 0.00013 -0.00004 0.00009 2.06168 A10 2.11807 -0.00005 0.00031 -0.00020 0.00011 2.11818 A11 2.09191 0.00002 -0.00007 0.00006 -0.00000 2.09191 A12 2.07320 0.00002 -0.00024 0.00014 -0.00010 2.07309 A13 2.10361 0.00001 0.00016 -0.00003 0.00013 2.10374 A14 2.08130 0.00007 -0.00069 0.00049 -0.00020 2.08110 A15 2.09827 -0.00008 0.00052 -0.00046 0.00006 2.09834 A16 2.05962 0.00005 -0.00044 0.00027 -0.00017 2.05945 A17 2.67634 0.00002 -0.00011 0.00015 0.00004 2.67638 A18 2.17314 0.00008 -0.00056 0.00026 -0.00030 2.17284 A19 2.05042 -0.00013 0.00100 -0.00053 0.00046 2.05089 A20 1.43369 -0.00010 0.00067 -0.00041 0.00026 1.43394 A21 2.11408 -0.00009 0.00020 -0.00029 -0.00009 2.11399 A22 2.10939 0.00008 -0.00037 0.00029 -0.00007 2.10932 A23 2.09704 0.00000 -0.00166 0.00052 -0.00114 2.09590 A24 2.73318 0.00002 -0.00060 0.00023 -0.00038 2.73281 A25 2.07674 -0.00009 0.00203 -0.00081 0.00122 2.07795 A26 1.45296 -0.00002 0.00226 -0.00074 0.00152 1.45448 A27 0.87354 0.00001 0.00011 -0.00011 0.00001 0.87354 A28 2.06896 0.00024 -0.00023 0.00032 0.00008 2.06904 A29 1.84343 0.00002 -0.00029 0.00016 -0.00013 1.84330 A30 1.94244 -0.00000 -0.00011 -0.00000 -0.00011 1.94233 A31 1.94283 0.00000 -0.00009 -0.00002 -0.00011 1.94272 A32 1.91007 -0.00001 0.00017 -0.00005 0.00012 1.91020 A33 1.90977 -0.00001 0.00016 -0.00005 0.00012 1.90988 A34 1.91384 0.00000 0.00016 -0.00004 0.00011 1.91396 A35 1.93046 -0.00001 -0.00015 0.00001 -0.00014 1.93032 A36 2.21380 0.00001 0.00007 0.00003 0.00010 2.21390 A37 2.13881 0.00000 0.00008 -0.00003 0.00005 2.13885 A38 1.86394 0.00000 -0.00009 0.00008 -0.00001 1.86393 D1 1.81685 -0.00003 -0.01491 -0.00084 -0.01575 1.80111 D2 -1.32394 -0.00003 -0.01402 -0.00077 -0.01479 -1.33874 D3 -2.36248 -0.00002 -0.01373 -0.00074 -0.01447 -2.37696 D4 0.77991 -0.00001 -0.01284 -0.00068 -0.01352 0.76639 D5 -0.31684 -0.00001 -0.01364 -0.00074 -0.01438 -0.33122 D6 2.82555 -0.00001 -0.01275 -0.00068 -0.01343 2.81212 D7 -2.97568 -0.00002 -0.01378 -0.00047 -0.01425 -2.98992 D8 0.18253 -0.00002 -0.01372 -0.00116 -0.01488 0.16765 D9 1.15657 -0.00002 -0.01487 -0.00046 -0.01533 1.14124 D10 -1.96840 -0.00002 -0.01481 -0.00115 -0.01596 -1.98437 D11 -0.80953 -0.00001 -0.01468 -0.00045 -0.01513 -0.82467 D12 2.34867 -0.00002 -0.01462 -0.00114 -0.01576 2.33291 D13 -3.13926 0.00000 0.00107 0.00013 0.00120 -3.13807 D14 0.00238 0.00000 0.00107 -0.00002 0.00105 0.00342 D15 0.00155 0.00000 0.00020 0.00007 0.00027 0.00182 D16 -3.13999 0.00000 0.00021 -0.00009 0.00012 -3.13987 D17 3.14104 0.00000 -0.00082 -0.00043 -0.00125 3.13979 D18 0.00606 -0.00001 -0.00164 0.00018 -0.00146 0.00460 D19 -3.13551 -0.00001 -0.00116 0.00013 -0.00102 -3.13653 D20 0.00022 0.00000 0.00004 -0.00036 -0.00032 -0.00010 D21 -3.13476 -0.00001 -0.00078 0.00024 -0.00054 -3.13529 D22 0.00686 -0.00000 -0.00029 0.00020 -0.00010 0.00676 D23 -0.00124 0.00000 0.00004 -0.00007 -0.00002 -0.00127 D24 -3.14079 0.00000 0.00015 -0.00017 -0.00002 -3.14081 D25 3.14030 -0.00000 0.00004 0.00009 0.00013 3.14043 D26 0.00076 0.00000 0.00015 -0.00002 0.00013 0.00089 D27 -0.00084 -0.00001 -0.00051 0.00034 -0.00017 -0.00101 D28 -0.00702 0.00000 -0.00052 -0.00018 -0.00070 -0.00772 D29 -3.13882 0.00000 0.00025 -0.00039 -0.00014 -3.13896 D30 3.13869 -0.00001 -0.00062 0.00045 -0.00017 3.13851 D31 3.13251 -0.00000 -0.00063 -0.00007 -0.00071 3.13180 D32 0.00071 0.00000 0.00014 -0.00028 -0.00014 0.00057 D33 0.00261 0.00001 0.00075 -0.00064 0.00012 0.00273 D34 3.14084 0.00000 0.00004 0.00005 0.00009 3.14093 D35 0.00825 -0.00000 0.00042 0.00023 0.00065 0.00890 D36 -3.14149 -0.00000 -0.00023 0.00041 0.00018 -3.14131 D37 -0.01244 -0.00000 -0.00019 0.00019 -0.00000 -0.01244 D38 3.13275 0.00001 0.00058 -0.00055 0.00003 3.13278 D39 3.13359 -0.00000 0.00016 0.00009 0.00025 3.13384 D40 -0.00233 -0.00001 -0.00053 0.00066 0.00013 -0.00220 D41 3.13272 0.00000 0.00027 0.00006 0.00034 3.13306 D42 -0.00857 0.00000 0.00008 -0.00026 -0.00018 -0.00875 D43 3.13304 0.00001 0.00050 -0.00030 0.00021 3.13325 D44 -3.13518 0.00000 -0.00003 0.00004 0.00000 -3.13517 D45 -1.06388 -0.00000 -0.00006 0.00008 0.00001 -1.06387 D46 1.07687 0.00000 -0.00000 0.00000 0.00000 1.07687 D47 -3.11415 -0.00001 -0.00140 -0.00034 -0.00174 -3.11589 D48 0.01167 -0.00000 -0.00146 0.00032 -0.00114 0.01053 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.067703 0.001800 NO RMS Displacement 0.009337 0.001200 NO Predicted change in Energy=-1.559776D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015346 0.004549 -0.017273 2 6 0 0.022790 0.009142 1.488392 3 6 0 1.215488 -0.011057 2.199724 4 6 0 1.228951 -0.011128 3.591062 5 6 0 0.034557 0.010786 4.311404 6 6 0 -1.168231 0.033919 3.591074 7 6 0 -1.173355 0.031811 2.209106 8 1 0 -2.121285 0.042038 1.686941 9 35 0 -2.831906 0.073147 4.533832 10 8 0 -0.045813 0.015369 5.663530 11 6 0 1.159721 -0.018757 6.415759 12 1 0 0.853765 -0.014788 7.459320 13 1 0 1.732099 -0.927256 6.207557 14 1 0 1.778747 0.860429 6.214733 15 1 0 2.176926 -0.026449 4.109787 16 1 0 2.160660 -0.027287 1.668506 17 6 0 -0.327995 -1.334682 -0.644083 18 8 0 -0.126459 -1.299562 -1.986691 19 1 0 -0.383516 -2.169195 -2.331603 20 8 0 -0.739526 -2.310863 -0.077629 21 1 0 -0.709969 0.723891 -0.412513 22 1 0 0.983185 0.316566 -0.415771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505691 0.000000 3 C 2.521043 1.388859 0.000000 4 C 3.806989 2.424140 1.391403 0.000000 5 C 4.328724 2.823037 2.419560 1.394974 0.000000 6 C 3.797615 2.416695 2.760434 2.397605 1.402180 7 C 2.523987 1.396676 2.389246 2.771772 2.424696 8 H 2.733303 2.153500 3.376362 3.853905 3.396533 9 Br 5.368808 4.174696 4.672959 4.169709 2.875756 10 O 5.681142 4.175706 3.686398 2.433280 1.354520 11 C 6.534068 5.056910 4.216412 2.825556 2.386457 12 H 7.523481 6.028522 5.272022 3.886413 3.252865 13 H 6.524110 5.105790 4.143553 2.817533 2.712373 14 H 6.532994 5.113352 4.146932 2.818783 2.717858 15 H 4.658971 3.393122 2.138444 1.080725 2.152157 16 H 2.728596 2.145752 1.084345 2.136484 3.392149 17 C 1.517996 2.544870 3.495934 4.702374 5.147677 18 O 2.366310 3.716341 4.581172 5.882901 6.434978 19 H 3.200059 4.416176 5.267570 6.506555 7.004045 20 O 2.436105 2.901030 3.781207 4.756362 5.025224 21 H 1.095331 2.158991 3.327359 4.508689 4.835105 22 H 1.092185 2.154694 2.646151 4.027716 4.831106 6 7 8 9 10 6 C 0.000000 7 C 1.381979 0.000000 8 H 2.129343 1.082281 0.000000 9 Br 1.912628 2.856020 2.934405 0.000000 10 O 2.356956 3.633823 4.485706 3.006970 0.000000 11 C 3.660735 4.810586 5.755903 4.413975 1.421381 12 H 4.365108 5.628156 6.494191 4.706420 2.008734 13 H 4.022655 5.034787 6.018643 4.963094 2.084581 14 H 4.031300 5.044459 6.031659 4.970247 2.084938 15 H 3.385673 3.852319 4.934520 5.027736 2.712274 16 H 3.844675 3.378075 4.282546 5.757247 4.564051 17 C 4.529417 3.274541 3.247294 5.921347 6.456643 18 O 5.828801 4.524738 4.390307 7.191730 7.762824 19 H 6.367699 5.107476 4.904905 7.626067 8.295090 20 O 4.375063 3.302345 3.249479 5.597064 6.233258 21 H 4.088370 2.750743 2.620009 5.421477 6.153162 22 H 4.556675 3.409065 3.759588 6.254018 6.173124 11 12 13 14 15 11 C 0.000000 12 H 1.087494 0.000000 13 H 1.093772 1.780725 0.000000 14 H 1.093879 1.780616 1.788307 0.000000 15 H 2.520372 3.601425 2.325932 2.318598 0.000000 16 H 4.851636 5.936469 4.647213 4.647804 2.441336 17 C 7.333916 8.294807 7.166236 7.503348 5.530405 18 O 8.596272 9.583247 8.410621 8.692452 6.640289 19 H 9.139054 10.101214 8.884565 9.321688 7.255255 20 O 7.143177 8.038417 6.893973 7.482821 5.590947 21 H 7.118467 8.059570 7.246745 7.080448 5.417414 22 H 6.842033 7.883122 6.780592 6.700171 4.692904 16 17 18 19 20 16 H 0.000000 17 C 3.640158 0.000000 18 O 4.495560 1.358104 0.000000 19 H 5.202064 1.883407 0.970208 0.000000 20 O 4.083477 1.201315 2.245684 2.286310 0.000000 21 H 3.624282 2.106478 2.629236 3.487037 3.053319 22 H 2.418448 2.120834 2.512164 3.423053 3.159977 21 22 21 H 0.000000 22 H 1.741464 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870656 0.281922 -0.858331 2 6 0 1.419184 0.551355 -0.562123 3 6 0 0.950599 1.847655 -0.391935 4 6 0 -0.388640 2.102922 -0.113944 5 6 0 -1.301252 1.054068 0.000059 6 6 0 -0.826368 -0.253599 -0.174872 7 6 0 0.505754 -0.499125 -0.448798 8 1 0 0.837668 -1.522132 -0.569727 9 35 0 -2.040801 -1.724724 -0.036708 10 8 0 -2.620376 1.210397 0.265002 11 6 0 -3.123383 2.525847 0.457093 12 1 0 -4.185203 2.406535 0.659443 13 1 0 -2.642826 3.014162 1.309707 14 1 0 -2.990424 3.137251 -0.440170 15 1 0 -0.716235 3.125158 0.011289 16 1 0 1.635137 2.684454 -0.475487 17 6 0 3.675122 -0.221799 0.326325 18 8 0 4.998998 -0.255577 0.025229 19 1 0 5.455386 -0.605422 0.806652 20 8 0 3.245846 -0.569614 1.393052 21 1 0 2.981563 -0.469862 -1.647172 22 1 0 3.367182 1.178055 -1.236851 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9047078 0.3151678 0.2477723 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1053.3058244764 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 1.91D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 9.22D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002320 -0.000152 0.000835 Ang= 0.28 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37498671 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075133 0.000008856 -0.000009815 2 6 -0.000224469 0.000009433 0.000032068 3 6 0.000151680 -0.000021443 -0.000110098 4 6 -0.000177463 0.000006363 0.000147284 5 6 0.000327849 -0.000042063 -0.000548861 6 6 -0.000386062 0.000046705 0.000058691 7 6 0.000463741 -0.000010722 0.000044926 8 1 -0.000184913 0.000017435 0.000142573 9 35 0.000246487 -0.000020837 -0.000155464 10 8 -0.000103975 0.000017336 0.000192377 11 6 -0.000049448 0.000000626 0.000085650 12 1 0.000024688 -0.000000318 0.000011450 13 1 0.000004561 0.000001066 0.000011653 14 1 0.000005169 -0.000000327 0.000013530 15 1 -0.000051787 0.000003628 0.000078132 16 1 -0.000015368 0.000000195 -0.000002025 17 6 -0.000070198 0.000018377 -0.000010971 18 8 0.000004054 0.000000104 0.000018833 19 1 0.000004891 -0.000000272 -0.000002396 20 8 0.000058618 -0.000018091 0.000001381 21 1 0.000020381 -0.000019236 0.000020749 22 1 0.000026694 0.000003186 -0.000019668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548861 RMS 0.000131921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321395 RMS 0.000075743 Search for a local minimum. Step number 14 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -2.49D-06 DEPred=-1.56D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 1.4270D+00 1.5483D-01 Trust test= 1.60D+00 RLast= 5.16D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00047 0.00606 0.01339 0.01431 0.01593 Eigenvalues --- 0.01777 0.01885 0.01924 0.02162 0.02172 Eigenvalues --- 0.02174 0.02198 0.02224 0.02767 0.04275 Eigenvalues --- 0.05274 0.06298 0.07112 0.10079 0.10352 Eigenvalues --- 0.10696 0.11958 0.13844 0.15633 0.16000 Eigenvalues --- 0.16001 0.16008 0.16033 0.16126 0.17637 Eigenvalues --- 0.21872 0.22601 0.23221 0.24246 0.24988 Eigenvalues --- 0.25004 0.25264 0.27067 0.30623 0.31884 Eigenvalues --- 0.33544 0.34123 0.34312 0.34395 0.34569 Eigenvalues --- 0.35076 0.35444 0.35613 0.36325 0.41658 Eigenvalues --- 0.42663 0.43952 0.46566 0.46910 0.49962 Eigenvalues --- 0.53079 0.53348 0.53923 0.81587 1.03990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.69588812D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.94829 -0.24502 -0.70326 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01193382 RMS(Int)= 0.00012736 Iteration 2 RMS(Cart)= 0.00014427 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84534 0.00000 -0.00017 0.00006 -0.00012 2.84523 R2 2.86860 -0.00000 0.00006 -0.00000 0.00006 2.86866 R3 2.06988 -0.00003 -0.00027 -0.00003 -0.00030 2.06958 R4 2.06393 0.00003 0.00027 0.00002 0.00029 2.06422 R5 2.62456 0.00011 -0.00006 0.00017 0.00012 2.62468 R6 2.63934 -0.00016 -0.00003 -0.00027 -0.00030 2.63904 R7 2.62937 0.00015 -0.00056 0.00027 -0.00029 2.62908 R8 2.04912 -0.00001 0.00011 -0.00004 0.00007 2.04919 R9 2.63612 -0.00021 0.00066 -0.00044 0.00021 2.63633 R10 2.04227 -0.00001 -0.00001 0.00002 0.00001 2.04229 R11 2.64974 0.00003 0.00040 -0.00006 0.00034 2.65008 R12 5.43439 -0.00008 0.00010 -0.00001 0.00009 5.43448 R13 2.55967 0.00032 -0.00089 0.00043 -0.00046 2.55921 R14 2.61156 -0.00013 0.00093 -0.00030 0.00063 2.61219 R15 3.61434 -0.00015 0.00061 -0.00033 0.00029 3.61463 R16 2.04522 0.00009 0.00001 0.00017 0.00018 2.04539 R17 5.39710 -0.00012 0.00211 -0.00046 0.00165 5.39874 R18 2.68602 0.00005 0.00012 0.00001 0.00013 2.68615 R19 2.05507 0.00000 -0.00004 0.00001 -0.00003 2.05504 R20 2.06693 -0.00000 -0.00006 0.00001 -0.00004 2.06688 R21 2.06713 -0.00000 -0.00005 0.00001 -0.00004 2.06709 R22 2.56645 -0.00001 0.00015 -0.00003 0.00012 2.56657 R23 2.27016 -0.00000 -0.00006 0.00000 -0.00006 2.27010 R24 1.83343 -0.00000 -0.00003 0.00000 -0.00003 1.83340 A1 2.00063 -0.00000 -0.00053 0.00005 -0.00048 2.00016 A2 1.94132 -0.00002 0.00074 -0.00012 0.00062 1.94194 A3 1.93864 0.00002 -0.00001 0.00006 0.00004 1.93868 A4 1.85524 0.00002 0.00110 0.00006 0.00116 1.85640 A5 1.87739 -0.00002 -0.00101 -0.00009 -0.00110 1.87629 A6 1.84162 0.00000 -0.00028 0.00004 -0.00024 1.84138 A7 2.11339 0.00008 0.00037 0.00023 0.00060 2.11399 A8 2.10811 -0.00007 -0.00050 -0.00016 -0.00066 2.10745 A9 2.06168 -0.00001 0.00013 -0.00007 0.00006 2.06174 A10 2.11818 -0.00011 0.00021 -0.00019 0.00002 2.11820 A11 2.09191 0.00004 -0.00003 0.00006 0.00003 2.09194 A12 2.07309 0.00006 -0.00019 0.00013 -0.00005 2.07304 A13 2.10374 0.00001 0.00018 -0.00005 0.00014 2.10388 A14 2.08110 0.00009 -0.00043 0.00049 0.00007 2.08117 A15 2.09834 -0.00010 0.00024 -0.00044 -0.00020 2.09814 A16 2.05945 0.00008 -0.00031 0.00027 -0.00004 2.05941 A17 2.67638 0.00006 -0.00000 0.00012 0.00012 2.67650 A18 2.17284 0.00013 -0.00048 0.00031 -0.00017 2.17267 A19 2.05089 -0.00021 0.00079 -0.00058 0.00021 2.05110 A20 1.43394 -0.00019 0.00048 -0.00043 0.00005 1.43399 A21 2.11399 -0.00009 -0.00001 -0.00027 -0.00028 2.11371 A22 2.10932 0.00012 -0.00020 0.00030 0.00011 2.10942 A23 2.09590 0.00008 -0.00167 0.00065 -0.00101 2.09489 A24 2.73281 0.00008 -0.00057 0.00028 -0.00029 2.73252 A25 2.07795 -0.00020 0.00187 -0.00096 0.00091 2.07886 A26 1.45448 -0.00016 0.00223 -0.00093 0.00130 1.45578 A27 0.87354 -0.00002 0.00004 -0.00009 -0.00005 0.87349 A28 2.06904 0.00028 -0.00000 0.00038 0.00038 2.06942 A29 1.84330 0.00003 -0.00023 0.00013 -0.00010 1.84320 A30 1.94233 0.00001 -0.00015 0.00003 -0.00012 1.94221 A31 1.94272 0.00001 -0.00014 0.00003 -0.00010 1.94262 A32 1.91020 -0.00002 0.00018 -0.00007 0.00011 1.91030 A33 1.90988 -0.00002 0.00017 -0.00007 0.00010 1.90998 A34 1.91396 -0.00001 0.00016 -0.00004 0.00012 1.91408 A35 1.93032 -0.00002 -0.00018 -0.00000 -0.00019 1.93013 A36 2.21390 0.00001 0.00012 0.00002 0.00014 2.21403 A37 2.13885 0.00000 0.00007 -0.00000 0.00007 2.13892 A38 1.86393 0.00001 -0.00004 0.00003 -0.00001 1.86392 D1 1.80111 -0.00003 -0.02017 0.00002 -0.02016 1.78095 D2 -1.33874 -0.00003 -0.01896 -0.00007 -0.01903 -1.35777 D3 -2.37696 -0.00001 -0.01855 0.00004 -0.01851 -2.39546 D4 0.76639 -0.00001 -0.01734 -0.00004 -0.01738 0.74901 D5 -0.33122 -0.00001 -0.01843 0.00005 -0.01838 -0.34960 D6 2.81212 -0.00001 -0.01722 -0.00004 -0.01726 2.79487 D7 -2.98992 -0.00000 -0.01835 0.00018 -0.01818 -3.00810 D8 0.16765 -0.00004 -0.01893 -0.00037 -0.01930 0.14835 D9 1.14124 0.00001 -0.01977 0.00025 -0.01952 1.12173 D10 -1.98437 -0.00003 -0.02034 -0.00030 -0.02064 -2.00501 D11 -0.82467 0.00001 -0.01951 0.00022 -0.01929 -0.84396 D12 2.33291 -0.00003 -0.02009 -0.00033 -0.02042 2.31249 D13 -3.13807 0.00000 0.00151 -0.00012 0.00139 -3.13667 D14 0.00342 0.00000 0.00137 -0.00013 0.00124 0.00466 D15 0.00182 -0.00000 0.00033 -0.00003 0.00030 0.00212 D16 -3.13987 0.00000 0.00019 -0.00004 0.00014 -3.13973 D17 3.13979 0.00001 -0.00147 0.00013 -0.00134 3.13845 D18 0.00460 -0.00001 -0.00196 0.00002 -0.00194 0.00266 D19 -3.13653 -0.00000 -0.00137 0.00000 -0.00137 -3.13790 D20 -0.00010 0.00001 -0.00029 0.00005 -0.00025 -0.00035 D21 -3.13529 -0.00001 -0.00079 -0.00007 -0.00085 -3.13615 D22 0.00676 -0.00000 -0.00020 -0.00009 -0.00028 0.00648 D23 -0.00127 0.00000 -0.00001 0.00001 0.00000 -0.00127 D24 -3.14081 0.00000 0.00003 0.00001 0.00004 -3.14077 D25 3.14043 0.00000 0.00013 0.00002 0.00016 3.14059 D26 0.00089 0.00000 0.00017 0.00002 0.00019 0.00108 D27 -0.00101 -0.00001 -0.00034 -0.00000 -0.00035 -0.00135 D28 -0.00772 0.00000 -0.00085 0.00015 -0.00070 -0.00842 D29 -3.13896 0.00001 -0.00004 0.00005 0.00001 -3.13895 D30 3.13851 -0.00001 -0.00039 0.00000 -0.00038 3.13813 D31 3.13180 0.00000 -0.00089 0.00015 -0.00074 3.13106 D32 0.00057 0.00001 -0.00009 0.00006 -0.00003 0.00054 D33 0.00273 0.00001 0.00038 0.00002 0.00039 0.00312 D34 3.14093 0.00000 0.00009 -0.00003 0.00006 3.14099 D35 0.00890 -0.00000 0.00076 -0.00016 0.00061 0.00951 D36 -3.14131 -0.00001 0.00009 -0.00008 0.00001 -3.14129 D37 -0.01244 -0.00001 -0.00007 -0.00009 -0.00016 -0.01260 D38 3.13278 0.00001 0.00023 -0.00004 0.00019 3.13297 D39 3.13384 -0.00001 0.00030 -0.00014 0.00016 3.13400 D40 -0.00220 -0.00001 -0.00006 -0.00004 -0.00010 -0.00230 D41 3.13306 0.00000 0.00041 0.00008 0.00049 3.13355 D42 -0.00875 0.00001 -0.00014 0.00012 -0.00002 -0.00876 D43 3.13325 0.00001 0.00037 0.00011 0.00048 3.13373 D44 -3.13517 0.00000 -0.00001 0.00004 0.00003 -3.13514 D45 -1.06387 -0.00000 -0.00001 0.00005 0.00004 -1.06384 D46 1.07687 0.00000 -0.00000 0.00003 0.00003 1.07691 D47 -3.11589 -0.00002 -0.00214 -0.00022 -0.00236 -3.11825 D48 0.01053 0.00001 -0.00159 0.00030 -0.00129 0.00924 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.087758 0.001800 NO RMS Displacement 0.011933 0.001200 NO Predicted change in Energy=-1.760151D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009659 0.005810 -0.017364 2 6 0 0.019191 0.011817 1.488223 3 6 0 1.212371 -0.013918 2.198690 4 6 0 1.226903 -0.014354 3.589866 5 6 0 0.033175 0.012786 4.311355 6 6 0 -1.170262 0.041933 3.591979 7 6 0 -1.176201 0.040085 2.209681 8 1 0 -2.123973 0.055494 1.687164 9 35 0 -2.832771 0.088925 4.536744 10 8 0 -0.045707 0.017438 5.663326 11 6 0 1.160231 -0.022474 6.414749 12 1 0 0.854917 -0.017331 7.458478 13 1 0 1.728134 -0.933590 6.205852 14 1 0 1.783108 0.853895 6.213435 15 1 0 2.175171 -0.034025 4.107923 16 1 0 2.157109 -0.034443 1.666771 17 6 0 -0.314618 -1.339260 -0.641901 18 8 0 -0.137573 -1.296048 -1.987788 19 1 0 -0.379025 -2.170976 -2.330529 20 8 0 -0.693086 -2.326204 -0.071121 21 1 0 -0.725431 0.714837 -0.412752 22 1 0 0.972859 0.330223 -0.417620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505629 0.000000 3 C 2.521468 1.388922 0.000000 4 C 3.807124 2.424078 1.391252 0.000000 5 C 4.328788 2.823167 2.419621 1.395087 0.000000 6 C 3.797483 2.416919 2.760673 2.397827 1.402360 7 C 2.523325 1.396519 2.389208 2.771783 2.424947 8 H 2.731349 2.152821 3.376043 3.854027 3.397277 9 Br 5.369005 4.175298 4.673355 4.169916 2.875804 10 O 5.680971 4.175611 3.686115 2.433060 1.354278 11 C 6.534271 5.057055 4.216390 2.825681 2.386580 12 H 7.523511 6.028535 5.271921 3.886456 3.252776 13 H 6.524112 5.105908 4.143568 2.817731 2.712495 14 H 6.533546 5.113524 4.146929 2.818925 2.718021 15 H 4.659294 3.393107 2.138354 1.080732 2.152144 16 H 2.729373 2.145859 1.084385 2.136348 3.392219 17 C 1.518030 2.544457 3.486715 4.694626 5.146235 18 O 2.366238 3.717221 4.581790 5.883431 6.435946 19 H 3.200033 4.416563 5.263009 6.502392 7.003810 20 O 2.436192 2.899178 3.758920 4.736437 5.020401 21 H 1.095175 2.159260 3.332535 4.512680 4.835860 22 H 1.092338 2.154786 2.649694 4.030287 4.831871 6 7 8 9 10 6 C 0.000000 7 C 1.382312 0.000000 8 H 2.130275 1.082374 0.000000 9 Br 1.912779 2.856892 2.936601 0.000000 10 O 2.357053 3.634032 4.486703 3.006996 0.000000 11 C 3.661063 4.810969 5.756921 4.413998 1.421449 12 H 4.365167 5.628375 6.495165 4.706045 2.008707 13 H 4.023018 5.035135 6.019598 4.963196 2.084539 14 H 4.031589 5.044784 6.032401 4.970192 2.084909 15 H 3.385837 3.852338 4.934646 5.027772 2.711868 16 H 3.844953 3.378056 4.282075 5.757679 4.563720 17 C 4.534927 3.282748 3.262460 5.932889 6.455139 18 O 5.830132 4.525787 4.390640 7.193870 7.763583 19 H 6.371744 5.112513 4.913641 7.634623 8.294695 20 O 4.387946 3.321864 3.288083 5.625258 6.228614 21 H 4.085162 2.745112 2.607738 5.415733 6.153625 22 H 4.555542 3.406663 3.754459 6.251941 6.173590 11 12 13 14 15 11 C 0.000000 12 H 1.087481 0.000000 13 H 1.093748 1.780761 0.000000 14 H 1.093858 1.780648 1.788347 0.000000 15 H 2.520255 3.601330 2.326020 2.318469 0.000000 16 H 4.851516 5.936318 4.647121 4.647706 2.441218 17 C 7.328398 8.290443 7.157452 7.497067 5.519376 18 O 8.597029 9.583950 8.411181 8.693177 6.640721 19 H 9.135932 10.098785 8.879248 9.317939 7.248733 20 O 7.128006 8.026336 6.870376 7.465937 5.562858 21 H 7.121385 8.061627 7.248669 7.086498 5.423171 22 H 6.844032 7.884645 6.785134 6.700868 4.696676 16 17 18 19 20 16 H 0.000000 17 C 3.625183 0.000000 18 O 4.495889 1.358169 0.000000 19 H 5.193762 1.883445 0.970191 0.000000 20 O 4.049204 1.201286 2.245758 2.286406 0.000000 21 H 3.632475 2.107271 2.621063 3.482210 3.060342 22 H 2.424895 2.120159 2.518580 3.426779 3.154686 21 22 21 H 0.000000 22 H 1.741304 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870083 0.261350 -0.863269 2 6 0 1.420008 0.538513 -0.567665 3 6 0 0.956854 1.837265 -0.400833 4 6 0 -0.380811 2.098781 -0.121831 5 6 0 -1.297711 1.054027 -0.003290 6 6 0 -0.828506 -0.256276 -0.175243 7 6 0 0.502614 -0.507844 -0.450234 8 1 0 0.831203 -1.532222 -0.569447 9 35 0 -2.049424 -1.721653 -0.031184 10 8 0 -2.615540 1.216890 0.262927 11 6 0 -3.113049 2.534962 0.451843 12 1 0 -4.175034 2.420382 0.655979 13 1 0 -2.629309 3.023734 1.302362 14 1 0 -2.978837 3.143092 -0.447429 15 1 0 -0.704173 3.122702 0.000663 16 1 0 1.644663 2.671083 -0.487758 17 6 0 3.678051 -0.216666 0.329671 18 8 0 4.998383 -0.280199 0.017723 19 1 0 5.457226 -0.609863 0.806428 20 8 0 3.253956 -0.522732 1.411130 21 1 0 2.978077 -0.506462 -1.636708 22 1 0 3.366421 1.149064 -1.261788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9053213 0.3145058 0.2476636 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1053.1196805875 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 1.92D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 9.25D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 0.003023 -0.000195 0.001008 Ang= 0.37 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37498920 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015031 -0.000000850 -0.000015051 2 6 -0.000173752 0.000005530 0.000046623 3 6 0.000183444 -0.000013890 -0.000185496 4 6 -0.000210623 0.000004350 0.000181858 5 6 0.000248864 -0.000014254 -0.000798392 6 6 -0.000278978 0.000017038 -0.000007626 7 6 0.000439786 0.000003298 0.000211678 8 1 -0.000226125 0.000012377 0.000271162 9 35 0.000291496 -0.000019321 -0.000238785 10 8 -0.000167121 0.000019551 0.000353117 11 6 -0.000085602 -0.000002191 0.000032664 12 1 0.000030794 -0.000000868 0.000017275 13 1 0.000017081 -0.000002161 0.000016991 14 1 0.000016862 0.000002704 0.000018655 15 1 -0.000050746 -0.000000368 0.000069867 16 1 -0.000039430 -0.000002798 0.000004067 17 6 -0.000139203 0.000057024 -0.000032263 18 8 0.000027912 -0.000009220 0.000034147 19 1 0.000004385 -0.000002663 -0.000005454 20 8 0.000081153 -0.000033138 0.000008384 21 1 0.000016920 -0.000020481 0.000041408 22 1 0.000027912 0.000000330 -0.000024828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798392 RMS 0.000159162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449174 RMS 0.000093438 Search for a local minimum. Step number 15 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -2.49D-06 DEPred=-1.76D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-02 DXNew= 1.4270D+00 1.9858D-01 Trust test= 1.41D+00 RLast= 6.62D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00026 0.00606 0.01336 0.01431 0.01594 Eigenvalues --- 0.01777 0.01887 0.01925 0.02162 0.02172 Eigenvalues --- 0.02174 0.02199 0.02223 0.02815 0.04277 Eigenvalues --- 0.05304 0.06300 0.07134 0.10081 0.10351 Eigenvalues --- 0.10697 0.12142 0.13846 0.15671 0.16000 Eigenvalues --- 0.16001 0.16006 0.16031 0.16123 0.18524 Eigenvalues --- 0.21445 0.21994 0.23181 0.24128 0.24984 Eigenvalues --- 0.25000 0.25087 0.26729 0.30624 0.31886 Eigenvalues --- 0.33303 0.34118 0.34312 0.34397 0.34569 Eigenvalues --- 0.35075 0.35438 0.35645 0.36394 0.41548 Eigenvalues --- 0.42739 0.44987 0.46562 0.47057 0.47740 Eigenvalues --- 0.53093 0.53348 0.56452 0.75176 1.04003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.86627036D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.63452 -1.63452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01954153 RMS(Int)= 0.00034546 Iteration 2 RMS(Cart)= 0.00038824 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84523 -0.00001 -0.00019 0.00004 -0.00015 2.84508 R2 2.86866 -0.00001 0.00011 -0.00002 0.00009 2.86875 R3 2.06958 -0.00004 -0.00048 -0.00003 -0.00052 2.06906 R4 2.06422 0.00003 0.00047 0.00002 0.00050 2.06472 R5 2.62468 0.00005 0.00019 0.00016 0.00035 2.62503 R6 2.63904 -0.00009 -0.00049 -0.00008 -0.00057 2.63847 R7 2.62908 0.00015 -0.00047 0.00031 -0.00016 2.62893 R8 2.04919 -0.00004 0.00012 -0.00006 0.00006 2.04925 R9 2.63633 -0.00022 0.00035 -0.00033 0.00002 2.63635 R10 2.04229 -0.00001 0.00002 0.00002 0.00004 2.04233 R11 2.65008 -0.00011 0.00056 -0.00036 0.00020 2.65027 R12 5.43448 -0.00012 0.00015 -0.00040 -0.00025 5.43423 R13 2.55921 0.00045 -0.00075 0.00054 -0.00021 2.55901 R14 2.61219 -0.00026 0.00103 -0.00053 0.00050 2.61269 R15 3.61463 -0.00011 0.00047 -0.00048 -0.00002 3.61461 R16 2.04539 0.00007 0.00029 0.00008 0.00037 2.04576 R17 5.39874 -0.00024 0.00269 -0.00126 0.00143 5.40018 R18 2.68615 0.00003 0.00021 -0.00004 0.00017 2.68632 R19 2.05504 0.00001 -0.00004 0.00002 -0.00003 2.05501 R20 2.06688 0.00001 -0.00007 0.00003 -0.00005 2.06684 R21 2.06709 0.00001 -0.00007 0.00003 -0.00004 2.06705 R22 2.56657 -0.00002 0.00020 -0.00004 0.00016 2.56673 R23 2.27010 0.00001 -0.00009 0.00001 -0.00008 2.27002 R24 1.83340 0.00000 -0.00005 0.00001 -0.00005 1.83335 A1 2.00016 0.00000 -0.00078 0.00005 -0.00073 1.99943 A2 1.94194 -0.00004 0.00101 -0.00023 0.00078 1.94272 A3 1.93868 0.00003 0.00007 0.00009 0.00016 1.93884 A4 1.85640 0.00003 0.00189 0.00011 0.00200 1.85840 A5 1.87629 -0.00003 -0.00179 -0.00011 -0.00190 1.87439 A6 1.84138 0.00001 -0.00039 0.00009 -0.00030 1.84108 A7 2.11399 0.00005 0.00098 0.00007 0.00105 2.11504 A8 2.10745 -0.00004 -0.00108 -0.00002 -0.00110 2.10635 A9 2.06174 -0.00001 0.00010 -0.00005 0.00005 2.06179 A10 2.11820 -0.00016 0.00004 -0.00021 -0.00017 2.11804 A11 2.09194 0.00006 0.00005 0.00006 0.00010 2.09205 A12 2.07304 0.00010 -0.00009 0.00015 0.00006 2.07310 A13 2.10388 0.00001 0.00022 -0.00007 0.00015 2.10404 A14 2.08117 0.00008 0.00011 0.00034 0.00044 2.08161 A15 2.09814 -0.00009 -0.00033 -0.00027 -0.00060 2.09754 A16 2.05941 0.00011 -0.00007 0.00017 0.00010 2.05951 A17 2.67650 0.00009 0.00019 0.00004 0.00023 2.67673 A18 2.17267 0.00014 -0.00027 0.00030 0.00002 2.17270 A19 2.05110 -0.00025 0.00034 -0.00047 -0.00013 2.05097 A20 1.43399 -0.00023 0.00008 -0.00033 -0.00026 1.43373 A21 2.11371 -0.00009 -0.00047 0.00004 -0.00043 2.11328 A22 2.10942 0.00013 0.00017 0.00012 0.00029 2.10971 A23 2.09489 0.00015 -0.00165 0.00088 -0.00078 2.09411 A24 2.73252 0.00012 -0.00047 0.00029 -0.00018 2.73234 A25 2.07886 -0.00028 0.00149 -0.00099 0.00049 2.07936 A26 1.45578 -0.00028 0.00213 -0.00117 0.00096 1.45674 A27 0.87349 -0.00006 -0.00008 -0.00000 -0.00009 0.87340 A28 2.06942 0.00021 0.00062 0.00012 0.00075 2.07017 A29 1.84320 0.00004 -0.00016 0.00011 -0.00005 1.84314 A30 1.94221 0.00002 -0.00020 0.00009 -0.00011 1.94210 A31 1.94262 0.00002 -0.00017 0.00008 -0.00009 1.94253 A32 1.91030 -0.00003 0.00017 -0.00010 0.00008 1.91038 A33 1.90998 -0.00003 0.00016 -0.00010 0.00006 1.91004 A34 1.91408 -0.00002 0.00020 -0.00008 0.00012 1.91420 A35 1.93013 -0.00001 -0.00031 0.00003 -0.00028 1.92985 A36 2.21403 0.00001 0.00022 -0.00000 0.00022 2.21425 A37 2.13892 -0.00000 0.00011 -0.00002 0.00009 2.13901 A38 1.86392 0.00001 -0.00001 0.00003 0.00001 1.86393 D1 1.78095 -0.00002 -0.03295 0.00003 -0.03292 1.74803 D2 -1.35777 -0.00002 -0.03111 -0.00012 -0.03123 -1.38900 D3 -2.39546 -0.00001 -0.03025 0.00004 -0.03021 -2.42567 D4 0.74901 -0.00001 -0.02841 -0.00011 -0.02852 0.72049 D5 -0.34960 -0.00001 -0.03005 0.00006 -0.02998 -0.37959 D6 2.79487 -0.00001 -0.02821 -0.00009 -0.02829 2.76657 D7 -3.00810 0.00001 -0.02971 0.00024 -0.02947 -3.03757 D8 0.14835 -0.00006 -0.03155 -0.00048 -0.03203 0.11632 D9 1.12173 0.00003 -0.03190 0.00043 -0.03148 1.09025 D10 -2.00501 -0.00003 -0.03374 -0.00030 -0.03404 -2.03905 D11 -0.84396 0.00002 -0.03153 0.00032 -0.03121 -0.87517 D12 2.31249 -0.00004 -0.03337 -0.00040 -0.03378 2.27872 D13 -3.13667 -0.00000 0.00228 -0.00016 0.00212 -3.13455 D14 0.00466 -0.00000 0.00202 -0.00025 0.00177 0.00644 D15 0.00212 -0.00000 0.00048 -0.00001 0.00047 0.00259 D16 -3.13973 -0.00000 0.00023 -0.00011 0.00012 -3.13961 D17 3.13845 0.00000 -0.00219 0.00007 -0.00212 3.13634 D18 0.00266 -0.00000 -0.00318 0.00023 -0.00295 -0.00029 D19 -3.13790 -0.00000 -0.00225 0.00013 -0.00212 -3.14002 D20 -0.00035 0.00000 -0.00040 -0.00008 -0.00048 -0.00083 D21 -3.13615 -0.00000 -0.00139 0.00008 -0.00131 -3.13746 D22 0.00648 -0.00000 -0.00046 -0.00002 -0.00048 0.00600 D23 -0.00127 0.00000 0.00000 -0.00002 -0.00002 -0.00128 D24 -3.14077 0.00000 0.00007 -0.00008 -0.00001 -3.14078 D25 3.14059 0.00000 0.00025 0.00008 0.00033 3.14092 D26 0.00108 0.00000 0.00032 0.00002 0.00033 0.00142 D27 -0.00135 -0.00000 -0.00056 0.00013 -0.00044 -0.00179 D28 -0.00842 0.00000 -0.00115 0.00011 -0.00104 -0.00946 D29 -3.13895 0.00000 0.00002 -0.00008 -0.00006 -3.13901 D30 3.13813 -0.00000 -0.00063 0.00019 -0.00044 3.13769 D31 3.13106 0.00000 -0.00121 0.00017 -0.00104 3.13002 D32 0.00054 0.00000 -0.00005 -0.00002 -0.00007 0.00047 D33 0.00312 0.00000 0.00065 -0.00021 0.00043 0.00355 D34 3.14099 -0.00000 0.00010 -0.00002 0.00008 3.14108 D35 0.00951 -0.00000 0.00099 -0.00010 0.00090 0.01041 D36 -3.14129 -0.00000 0.00002 0.00006 0.00009 -3.14121 D37 -0.01260 -0.00001 -0.00026 -0.00006 -0.00032 -0.01292 D38 3.13297 -0.00000 0.00031 -0.00026 0.00005 3.13302 D39 3.13400 -0.00001 0.00026 -0.00014 0.00012 3.13412 D40 -0.00230 -0.00000 -0.00016 0.00019 0.00003 -0.00227 D41 3.13355 0.00000 0.00081 0.00004 0.00085 3.13440 D42 -0.00876 0.00000 -0.00003 0.00004 0.00002 -0.00875 D43 3.13373 0.00000 0.00078 -0.00005 0.00074 3.13447 D44 -3.13514 0.00000 0.00005 0.00007 0.00013 -3.13502 D45 -1.06384 -0.00000 0.00006 0.00007 0.00012 -1.06371 D46 1.07691 0.00000 0.00005 0.00008 0.00013 1.07704 D47 -3.11825 -0.00003 -0.00386 -0.00034 -0.00420 -3.12245 D48 0.00924 0.00003 -0.00211 0.00034 -0.00176 0.00747 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.145750 0.001800 NO RMS Displacement 0.019546 0.001200 NO Predicted change in Energy=-2.461295D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000125 0.007789 -0.017711 2 6 0 0.013499 0.016006 1.487756 3 6 0 1.207623 -0.018698 2.196614 4 6 0 1.223892 -0.019607 3.587687 5 6 0 0.031405 0.016138 4.310867 6 6 0 -1.172940 0.054890 3.593263 7 6 0 -1.180389 0.053448 2.210707 8 1 0 -2.128471 0.077200 1.688658 9 35 0 -2.833351 0.114660 4.540972 10 8 0 -0.045569 0.020940 5.662839 11 6 0 1.160575 -0.028516 6.413534 12 1 0 0.855911 -0.021466 7.457428 13 1 0 1.721256 -0.943880 6.203834 14 1 0 1.789935 0.843163 6.212138 15 1 0 2.172426 -0.046392 4.104978 16 1 0 2.151502 -0.046358 1.663430 17 6 0 -0.292893 -1.346119 -0.638703 18 8 0 -0.156666 -1.291417 -1.989002 19 1 0 -0.372102 -2.174341 -2.328494 20 8 0 -0.615958 -2.348949 -0.061687 21 1 0 -0.750856 0.699737 -0.412738 22 1 0 0.955224 0.352395 -0.421208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505549 0.000000 3 C 2.522299 1.389107 0.000000 4 C 3.807526 2.424052 1.391168 0.000000 5 C 4.328700 2.823168 2.419663 1.395096 0.000000 6 C 3.797030 2.417087 2.761000 2.397996 1.402464 7 C 2.522211 1.396220 2.389144 2.771638 2.424976 8 H 2.728999 2.152241 3.375906 3.854091 3.397760 9 Br 5.368575 4.175694 4.673679 4.169892 2.875671 10 O 5.680749 4.175504 3.686024 2.432988 1.354169 11 C 6.535203 5.057772 4.217194 2.826570 2.387096 12 H 7.524024 6.028934 5.272558 3.887198 3.253009 13 H 6.524998 5.106781 4.144586 2.818844 2.713034 14 H 6.535464 5.114656 4.148051 2.820021 2.718681 15 H 4.660300 3.393334 2.138566 1.080752 2.151806 16 H 2.730859 2.146115 1.084416 2.136338 3.392292 17 C 1.518077 2.543834 3.471688 4.682163 5.143847 18 O 2.366117 3.718354 4.582628 5.884123 6.436880 19 H 3.199994 4.417020 5.255372 6.495481 7.003009 20 O 2.436330 2.896550 3.722290 4.704128 5.013178 21 H 1.094902 2.159537 3.340734 4.518903 4.836495 22 H 1.092602 2.155028 2.656014 4.035072 4.833120 6 7 8 9 10 6 C 0.000000 7 C 1.382577 0.000000 8 H 2.130976 1.082570 0.000000 9 Br 1.912771 2.857650 2.938359 0.000000 10 O 2.356960 3.634018 4.487288 3.006509 0.000000 11 C 3.661445 4.811505 5.757903 4.413438 1.421539 12 H 4.365070 5.628517 6.495766 4.704774 2.008734 13 H 4.023555 5.035799 6.020782 4.962869 2.084520 14 H 4.032184 5.045585 6.033446 4.969737 2.084911 15 H 3.385791 3.852220 4.934733 5.027309 2.711266 16 H 3.845312 3.378013 4.281831 5.758033 4.563652 17 C 4.543880 3.296298 3.288130 5.951205 6.452864 18 O 5.831555 4.527055 4.391619 7.195989 7.764360 19 H 6.377932 5.120617 4.928669 7.647668 8.293810 20 O 4.409913 3.354679 3.352253 5.671920 6.221890 21 H 4.079464 2.735809 2.588675 5.405399 6.153927 22 H 4.553413 3.402527 3.746524 6.247644 6.174713 11 12 13 14 15 11 C 0.000000 12 H 1.087467 0.000000 13 H 1.093723 1.780777 0.000000 14 H 1.093837 1.780655 1.788382 0.000000 15 H 2.520633 3.601771 2.326851 2.318993 0.000000 16 H 4.852396 5.937136 4.648218 4.648949 2.441638 17 C 7.320021 8.283827 7.144152 7.487667 5.501782 18 O 8.598410 9.585047 8.412487 8.695078 6.641638 19 H 9.131085 10.094907 8.871122 9.312472 7.238256 20 O 7.104152 8.007538 6.833268 7.439005 5.517061 21 H 7.126142 8.064821 7.252023 7.096842 5.432499 22 H 6.848428 7.888126 6.793991 6.703646 4.703932 16 17 18 19 20 16 H 0.000000 17 C 3.600592 0.000000 18 O 4.496451 1.358255 0.000000 19 H 5.179995 1.883512 0.970166 0.000000 20 O 3.992091 1.201243 2.245855 2.286562 0.000000 21 H 3.645657 2.108629 2.608134 3.474752 3.071794 22 H 2.436350 2.118975 2.529110 3.432773 3.145653 21 22 21 H 0.000000 22 H 1.741099 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868853 0.227283 -0.870756 2 6 0 1.421148 0.517349 -0.576327 3 6 0 0.966906 1.820210 -0.415596 4 6 0 -0.368370 2.091871 -0.135264 5 6 0 -1.291918 1.053870 -0.009143 6 6 0 -0.831961 -0.260543 -0.175461 7 6 0 0.497222 -0.522029 -0.451895 8 1 0 0.819418 -1.549045 -0.567592 9 35 0 -2.062900 -1.716494 -0.021555 10 8 0 -2.607961 1.226857 0.258966 11 6 0 -3.097284 2.548859 0.442398 12 1 0 -4.159463 2.441531 0.649377 13 1 0 -2.608756 3.038864 1.289431 14 1 0 -2.961411 3.151622 -0.460206 15 1 0 -0.685298 3.118383 -0.017559 16 1 0 1.660043 2.649037 -0.508157 17 6 0 3.682915 -0.207941 0.334417 18 8 0 4.996408 -0.320939 0.007578 19 1 0 5.459778 -0.616655 0.806992 20 8 0 3.268507 -0.443889 1.436951 21 1 0 2.971663 -0.566346 -1.618013 22 1 0 3.364837 1.100085 -1.302026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9064947 0.3134771 0.2474872 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1052.8672144010 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 1.94D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 9.26D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999986 0.005105 -0.000330 0.001578 Ang= 0.61 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37499362 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067324 -0.000007612 -0.000018879 2 6 -0.000011786 -0.000005196 0.000054196 3 6 0.000147326 -0.000005635 -0.000215040 4 6 -0.000172840 0.000003356 0.000137412 5 6 0.000072026 0.000011226 -0.000877163 6 6 -0.000123010 -0.000008603 -0.000024267 7 6 0.000266817 0.000020531 0.000333845 8 1 -0.000205688 0.000005894 0.000387712 9 35 0.000282963 -0.000018516 -0.000305012 10 8 -0.000209840 0.000025475 0.000467626 11 6 -0.000109787 -0.000005261 -0.000073933 12 1 0.000028074 -0.000001237 0.000019826 13 1 0.000031334 -0.000007236 0.000018680 14 1 0.000030343 0.000007122 0.000020442 15 1 -0.000029705 -0.000005440 0.000024005 16 1 -0.000064167 -0.000007003 0.000013072 17 6 -0.000175603 0.000087948 -0.000056684 18 8 0.000042327 -0.000014810 0.000045358 19 1 0.000004667 -0.000006850 -0.000007651 20 8 0.000093892 -0.000044851 0.000017630 21 1 0.000009987 -0.000017979 0.000062010 22 1 0.000025346 -0.000005324 -0.000023185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877163 RMS 0.000165958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000465247 RMS 0.000099955 Search for a local minimum. Step number 16 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.41D-06 DEPred=-2.46D-06 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.4270D+00 3.2471D-01 Trust test= 1.79D+00 RLast= 1.08D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00008 0.00606 0.01339 0.01431 0.01595 Eigenvalues --- 0.01777 0.01887 0.01929 0.02163 0.02173 Eigenvalues --- 0.02174 0.02201 0.02224 0.02844 0.04276 Eigenvalues --- 0.05298 0.06301 0.07147 0.10083 0.10350 Eigenvalues --- 0.10698 0.12379 0.13841 0.15472 0.16000 Eigenvalues --- 0.16001 0.16005 0.16029 0.16117 0.19305 Eigenvalues --- 0.20187 0.22026 0.23152 0.24042 0.24907 Eigenvalues --- 0.25007 0.25068 0.26663 0.30624 0.31918 Eigenvalues --- 0.33683 0.34116 0.34312 0.34465 0.34570 Eigenvalues --- 0.35073 0.35432 0.35760 0.36476 0.39518 Eigenvalues --- 0.42415 0.45126 0.46231 0.46790 0.48340 Eigenvalues --- 0.53096 0.53347 0.58257 0.83663 1.04088 Eigenvalue 1 is 7.89D-05 Eigenvector: D10 D12 D1 D8 D2 1 -0.31427 -0.31228 -0.30432 -0.29614 -0.28957 D9 D11 D3 D5 D7 1 -0.28934 -0.28735 -0.27948 -0.27739 -0.27120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.21347288D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06466378 RMS(Int)= 0.00375496 Iteration 2 RMS(Cart)= 0.00424870 RMS(Int)= 0.00001565 Iteration 3 RMS(Cart)= 0.00002462 RMS(Int)= 0.00000532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84508 -0.00002 -0.00030 -0.00019 -0.00049 2.84459 R2 2.86875 -0.00001 0.00018 0.00009 0.00027 2.86902 R3 2.06906 -0.00004 -0.00103 -0.00068 -0.00171 2.06735 R4 2.06472 0.00003 0.00099 0.00062 0.00162 2.06634 R5 2.62503 -0.00008 0.00070 0.00016 0.00086 2.62589 R6 2.63847 0.00006 -0.00113 -0.00020 -0.00133 2.63714 R7 2.62893 0.00007 -0.00032 -0.00029 -0.00061 2.62832 R8 2.04925 -0.00006 0.00012 -0.00006 0.00006 2.04931 R9 2.63635 -0.00013 0.00003 0.00025 0.00028 2.63663 R10 2.04233 -0.00001 0.00007 0.00002 0.00009 2.04242 R11 2.65027 -0.00026 0.00039 -0.00069 -0.00030 2.64997 R12 5.43423 -0.00012 -0.00050 -0.00021 -0.00071 5.43352 R13 2.55901 0.00047 -0.00041 0.00011 -0.00030 2.55871 R14 2.61269 -0.00033 0.00100 -0.00003 0.00097 2.61366 R15 3.61461 -0.00006 -0.00003 0.00037 0.00033 3.61495 R16 2.04576 -0.00001 0.00074 0.00016 0.00090 2.04666 R17 5.40018 -0.00033 0.00287 0.00016 0.00303 5.40321 R18 2.68632 -0.00002 0.00034 0.00004 0.00038 2.68670 R19 2.05501 0.00001 -0.00005 0.00000 -0.00005 2.05496 R20 2.06684 0.00002 -0.00010 -0.00001 -0.00010 2.06673 R21 2.06705 0.00002 -0.00008 -0.00000 -0.00008 2.06697 R22 2.56673 -0.00003 0.00032 0.00016 0.00048 2.56721 R23 2.27002 0.00002 -0.00016 -0.00007 -0.00023 2.26979 R24 1.83335 0.00001 -0.00009 -0.00004 -0.00014 1.83321 A1 1.99943 0.00001 -0.00146 -0.00083 -0.00230 1.99712 A2 1.94272 -0.00006 0.00156 0.00068 0.00223 1.94496 A3 1.93884 0.00003 0.00032 0.00020 0.00050 1.93934 A4 1.85840 0.00004 0.00401 0.00283 0.00684 1.86524 A5 1.87439 -0.00003 -0.00380 -0.00265 -0.00646 1.86794 A6 1.84108 0.00001 -0.00059 -0.00019 -0.00077 1.84031 A7 2.11504 -0.00004 0.00209 0.00086 0.00295 2.11799 A8 2.10635 0.00003 -0.00220 -0.00088 -0.00308 2.10326 A9 2.06179 0.00000 0.00009 0.00001 0.00010 2.06190 A10 2.11804 -0.00017 -0.00034 -0.00019 -0.00053 2.11751 A11 2.09205 0.00006 0.00021 0.00007 0.00028 2.09232 A12 2.07310 0.00011 0.00013 0.00012 0.00025 2.07335 A13 2.10404 0.00002 0.00031 0.00011 0.00042 2.10445 A14 2.08161 0.00003 0.00088 0.00008 0.00097 2.08258 A15 2.09754 -0.00004 -0.00119 -0.00019 -0.00139 2.09615 A16 2.05951 0.00013 0.00020 -0.00003 0.00017 2.05968 A17 2.67673 0.00009 0.00046 0.00006 0.00052 2.67725 A18 2.17270 0.00010 0.00005 -0.00001 0.00004 2.17273 A19 2.05097 -0.00023 -0.00025 0.00004 -0.00021 2.05076 A20 1.43373 -0.00019 -0.00052 -0.00005 -0.00057 1.43317 A21 2.11328 -0.00009 -0.00085 0.00008 -0.00077 2.11251 A22 2.10971 0.00011 0.00058 0.00003 0.00061 2.11032 A23 2.09411 0.00021 -0.00156 0.00005 -0.00150 2.09260 A24 2.73234 0.00014 -0.00036 0.00011 -0.00025 2.73209 A25 2.07936 -0.00033 0.00098 -0.00008 0.00091 2.08026 A26 1.45674 -0.00036 0.00192 -0.00017 0.00175 1.45849 A27 0.87340 -0.00009 -0.00018 -0.00010 -0.00028 0.87312 A28 2.07017 -0.00000 0.00150 -0.00008 0.00142 2.07159 A29 1.84314 0.00003 -0.00011 -0.00001 -0.00012 1.84302 A30 1.94210 0.00003 -0.00022 -0.00000 -0.00022 1.94187 A31 1.94253 0.00003 -0.00017 0.00003 -0.00014 1.94239 A32 1.91038 -0.00003 0.00015 0.00000 0.00015 1.91053 A33 1.91004 -0.00003 0.00011 -0.00003 0.00008 1.91012 A34 1.91420 -0.00003 0.00023 0.00001 0.00024 1.91444 A35 1.92985 0.00000 -0.00056 -0.00022 -0.00080 1.92906 A36 2.21425 0.00000 0.00044 0.00018 0.00061 2.21486 A37 2.13901 -0.00000 0.00019 0.00008 0.00025 2.13926 A38 1.86393 0.00001 0.00003 0.00004 0.00007 1.86400 D1 1.74803 -0.00002 -0.06583 -0.04354 -0.10938 1.63865 D2 -1.38900 -0.00003 -0.06245 -0.04178 -0.10424 -1.49323 D3 -2.42567 -0.00001 -0.06042 -0.03990 -0.10032 -2.52599 D4 0.72049 -0.00001 -0.05704 -0.03814 -0.09518 0.62531 D5 -0.37959 -0.00001 -0.05997 -0.03958 -0.09954 -0.47913 D6 2.76657 -0.00001 -0.05659 -0.03781 -0.09440 2.67217 D7 -3.03757 0.00001 -0.05893 -0.03777 -0.09672 -3.13428 D8 0.11632 -0.00007 -0.06407 -0.04225 -0.10632 0.01000 D9 1.09025 0.00005 -0.06295 -0.04020 -0.10316 0.98709 D10 -2.03905 -0.00003 -0.06808 -0.04468 -0.11277 -2.15182 D11 -0.87517 0.00003 -0.06242 -0.04010 -0.10250 -0.97767 D12 2.27872 -0.00005 -0.06755 -0.04457 -0.11211 2.16661 D13 -3.13455 -0.00000 0.00425 0.00230 0.00656 -3.12799 D14 0.00644 -0.00001 0.00355 0.00167 0.00523 0.01166 D15 0.00259 -0.00000 0.00095 0.00058 0.00152 0.00412 D16 -3.13961 -0.00000 0.00025 -0.00005 0.00019 -3.13942 D17 3.13634 0.00000 -0.00423 -0.00230 -0.00653 3.12981 D18 -0.00029 0.00000 -0.00590 -0.00331 -0.00920 -0.00949 D19 -3.14002 0.00000 -0.00424 -0.00227 -0.00650 3.13666 D20 -0.00083 -0.00000 -0.00096 -0.00060 -0.00155 -0.00238 D21 -3.13746 0.00000 -0.00262 -0.00161 -0.00423 3.14150 D22 0.00600 -0.00000 -0.00096 -0.00057 -0.00153 0.00447 D23 -0.00128 -0.00000 -0.00003 -0.00005 -0.00008 -0.00136 D24 -3.14078 -0.00000 -0.00002 -0.00014 -0.00016 -3.14094 D25 3.14092 0.00000 0.00066 0.00057 0.00124 -3.14103 D26 0.00142 0.00000 0.00067 0.00048 0.00115 0.00257 D27 -0.00179 0.00000 -0.00087 -0.00046 -0.00133 -0.00312 D28 -0.00946 0.00000 -0.00207 -0.00117 -0.00324 -0.01270 D29 -3.13901 0.00000 -0.00012 -0.00007 -0.00019 -3.13920 D30 3.13769 0.00000 -0.00088 -0.00036 -0.00124 3.13645 D31 3.13002 0.00001 -0.00208 -0.00107 -0.00315 3.12687 D32 0.00047 0.00000 -0.00013 0.00003 -0.00010 0.00037 D33 0.00355 -0.00000 0.00086 0.00044 0.00130 0.00485 D34 3.14108 -0.00000 0.00017 0.00007 0.00024 3.14132 D35 0.01041 -0.00000 0.00179 0.00102 0.00281 0.01322 D36 -3.14121 -0.00000 0.00017 0.00011 0.00028 -3.14093 D37 -0.01292 -0.00000 -0.00064 -0.00061 -0.00125 -0.01418 D38 3.13302 -0.00001 0.00010 -0.00022 -0.00012 3.13290 D39 3.13412 -0.00001 0.00024 -0.00011 0.00012 3.13424 D40 -0.00227 0.00000 0.00006 0.00009 0.00015 -0.00212 D41 3.13440 0.00000 0.00170 0.00109 0.00280 3.13720 D42 -0.00875 0.00000 0.00003 0.00002 0.00005 -0.00870 D43 3.13447 0.00000 0.00148 0.00092 0.00241 3.13688 D44 -3.13502 0.00000 0.00025 0.00027 0.00052 -3.13450 D45 -1.06371 -0.00000 0.00025 0.00026 0.00051 -1.06320 D46 1.07704 0.00001 0.00027 0.00029 0.00056 1.07760 D47 -3.12245 -0.00004 -0.00840 -0.00616 -0.01456 -3.13701 D48 0.00747 0.00003 -0.00353 -0.00191 -0.00544 0.00203 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.495323 0.001800 NO RMS Displacement 0.064985 0.001200 NO Predicted change in Energy=-7.970255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031793 0.013630 -0.018499 2 6 0 -0.006019 0.028813 1.486494 3 6 0 1.190693 -0.035773 2.189768 4 6 0 1.212926 -0.037838 3.580436 5 6 0 0.024995 0.027014 4.309355 6 6 0 -1.181290 0.097614 3.597772 7 6 0 -1.194480 0.097130 2.214747 8 1 0 -2.143570 0.148553 1.695542 9 35 0 -2.834574 0.200414 4.554566 10 8 0 -0.045496 0.032745 5.661515 11 6 0 1.161561 -0.048717 6.408322 12 1 0 0.860444 -0.034982 7.453151 13 1 0 1.697521 -0.978039 6.195684 14 1 0 1.812423 0.806691 6.205738 15 1 0 2.162270 -0.088432 4.094555 16 1 0 2.131119 -0.087669 1.652245 17 6 0 -0.219377 -1.363565 -0.629344 18 8 0 -0.221541 -1.286811 -1.985684 19 1 0 -0.348177 -2.189592 -2.317396 20 8 0 -0.353845 -2.401615 -0.040223 21 1 0 -0.832860 0.646864 -0.411093 22 1 0 0.893252 0.424186 -0.432488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505291 0.000000 3 C 2.524550 1.389562 0.000000 4 C 3.808453 2.423812 1.390848 0.000000 5 C 4.328247 2.823031 2.419802 1.395245 0.000000 6 C 3.795499 2.417331 2.761624 2.398107 1.402304 7 C 2.519167 1.395514 2.389003 2.771088 2.424751 8 H 2.723186 2.151084 3.375728 3.854041 3.398450 9 Br 5.366880 4.176510 4.674487 4.169886 2.875296 10 O 5.680063 4.175209 3.685904 2.433001 1.354008 11 C 6.536973 5.059016 4.218675 2.828373 2.388134 12 H 7.524892 6.029579 5.273734 3.888723 3.253502 13 H 6.526102 5.108059 4.146337 2.821052 2.713985 14 H 6.539970 5.116941 4.150218 2.822203 2.720122 15 H 4.662783 3.393701 2.138914 1.080801 2.151142 16 H 2.734929 2.146719 1.084447 2.136231 3.392513 17 C 1.518218 2.541851 3.420339 4.640183 5.136552 18 O 2.365791 3.719319 4.581910 5.882119 6.435404 19 H 3.199877 4.416783 5.227005 6.469275 6.997601 20 O 2.436718 2.891163 3.599397 4.599063 4.996056 21 H 1.093994 2.160206 3.365299 4.537220 4.837640 22 H 1.093458 2.155806 2.678854 4.052063 4.837012 6 7 8 9 10 6 C 0.000000 7 C 1.383088 0.000000 8 H 2.132383 1.083047 0.000000 9 Br 1.912948 2.859253 2.941802 0.000000 10 O 2.356538 3.633802 4.488236 3.005395 0.000000 11 C 3.661906 4.812305 5.759610 4.412207 1.421740 12 H 4.364654 5.628591 6.496756 4.702165 2.008799 13 H 4.024143 5.036618 6.022829 4.962046 2.084497 14 H 4.033186 5.047073 6.035304 4.968754 2.084954 15 H 3.385380 3.851737 4.934742 5.026279 2.710032 16 H 3.845967 3.377894 4.281430 5.758868 4.563595 17 C 4.574804 3.342650 3.375516 6.013170 6.446303 18 O 5.832044 4.528302 4.393846 7.198239 7.762208 19 H 6.396452 5.146421 4.979360 7.688834 8.288149 20 O 4.490636 3.469190 3.566419 5.834094 6.207334 21 H 4.061290 2.707030 2.530649 5.372518 6.154157 22 H 4.544598 3.387247 3.718436 6.230366 6.178296 11 12 13 14 15 11 C 0.000000 12 H 1.087441 0.000000 13 H 1.093667 1.780808 0.000000 14 H 1.093793 1.780651 1.788453 0.000000 15 H 2.521212 3.602467 2.328548 2.319639 0.000000 16 H 4.854053 5.938679 4.650119 4.651424 2.442509 17 C 7.291404 8.261832 7.099587 7.453628 5.441823 18 O 8.596813 9.582764 8.409098 8.695927 6.639878 19 H 9.110478 10.078030 8.838850 9.289225 7.199329 20 O 7.029674 7.951484 6.717232 7.348330 5.364516 21 H 7.139046 8.073322 7.258970 7.127799 5.460067 22 H 6.862384 7.899064 6.822445 6.712468 4.729408 16 17 18 19 20 16 H 0.000000 17 C 3.515450 0.000000 18 O 4.495273 1.358512 0.000000 19 H 5.130598 1.883727 0.970094 0.000000 20 O 3.793921 1.201121 2.246133 2.287030 0.000000 21 H 3.685387 2.113249 2.567517 3.451723 3.108090 22 H 2.477987 2.114888 2.565676 3.453384 3.113563 21 22 21 H 0.000000 22 H 1.740548 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.863252 0.109536 -0.889656 2 6 0 1.424044 0.443336 -0.601283 3 6 0 1.000583 1.759721 -0.464560 4 6 0 -0.326232 2.066858 -0.182269 5 6 0 -1.272492 1.052929 -0.029799 6 6 0 -0.844228 -0.274620 -0.173533 7 6 0 0.477589 -0.571300 -0.452306 8 1 0 0.776474 -1.607395 -0.553130 9 35 0 -2.108586 -1.697760 0.014726 10 8 0 -2.582386 1.261307 0.242406 11 6 0 -3.041947 2.597003 0.403845 12 1 0 -4.104794 2.516507 0.619263 13 1 0 -2.537374 3.091858 1.238491 14 1 0 -2.898957 3.179495 -0.510836 15 1 0 -0.620370 3.102145 -0.083299 16 1 0 1.711959 2.570518 -0.576718 17 6 0 3.700217 -0.178638 0.343808 18 8 0 4.982445 -0.460216 -0.005704 19 1 0 5.464575 -0.638613 0.816980 20 8 0 3.327448 -0.173721 1.485610 21 1 0 2.948006 -0.764483 -1.542136 22 1 0 3.356220 0.923665 -1.428012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9103801 0.3104134 0.2466574 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1052.0917718203 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 2.00D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 9.11D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999821 0.018093 -0.001216 0.005456 Ang= 2.17 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37500719 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220712 -0.000007172 -0.000061666 2 6 0.000262029 -0.000039435 0.000100120 3 6 0.000097526 0.000013047 -0.000204647 4 6 -0.000060542 0.000024060 -0.000017370 5 6 -0.000231944 0.000095642 -0.000929220 6 6 0.000040997 -0.000070215 0.000099578 7 6 -0.000112840 0.000106725 0.000396932 8 1 -0.000120423 -0.000031612 0.000629707 9 35 0.000282536 -0.000019811 -0.000458288 10 8 -0.000258149 0.000034593 0.000668525 11 6 -0.000153951 -0.000011586 -0.000273734 12 1 0.000021936 -0.000001871 0.000025129 13 1 0.000060425 -0.000017708 0.000021087 14 1 0.000054667 0.000013598 0.000025321 15 1 0.000010157 -0.000026148 -0.000084783 16 1 -0.000120065 -0.000045086 0.000035669 17 6 -0.000188697 0.000229960 -0.000269519 18 8 0.000055180 -0.000044242 0.000117419 19 1 0.000008794 -0.000041391 -0.000026116 20 8 0.000108710 -0.000090476 0.000064177 21 1 -0.000025562 -0.000030140 0.000145098 22 1 0.000048505 -0.000040730 -0.000003419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929220 RMS 0.000209527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500677 RMS 0.000144397 Search for a local minimum. Step number 17 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -1.36D-05 DEPred=-7.97D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 1.4270D+00 1.0757D+00 Trust test= 1.70D+00 RLast= 3.59D-01 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- -0.26575 0.00001 0.00651 0.01343 0.01432 Eigenvalues --- 0.01631 0.01787 0.01887 0.01978 0.02163 Eigenvalues --- 0.02174 0.02183 0.02220 0.02525 0.02982 Eigenvalues --- 0.04292 0.05325 0.06355 0.07143 0.10085 Eigenvalues --- 0.10400 0.10700 0.12580 0.13823 0.15999 Eigenvalues --- 0.16001 0.16006 0.16028 0.16112 0.17065 Eigenvalues --- 0.19568 0.19953 0.22986 0.23259 0.24044 Eigenvalues --- 0.24943 0.25011 0.26393 0.28873 0.30647 Eigenvalues --- 0.32136 0.34112 0.34257 0.34313 0.34570 Eigenvalues --- 0.34849 0.35078 0.35444 0.36257 0.38546 Eigenvalues --- 0.42366 0.43741 0.45261 0.46706 0.47383 Eigenvalues --- 0.52993 0.53321 0.56969 0.79005 1.03714 Eigenvalue 2 is 6.80D-06 Eigenvector: D10 D12 D1 D8 D9 1 -0.31764 -0.31488 -0.30291 -0.29959 -0.29013 D11 D2 D3 D5 D7 1 -0.28737 -0.28632 -0.27813 -0.27610 -0.27208 Use linear search instead of GDIIS. RFO step: Lambda=-2.65755930D-01 EMin=-2.65754864D-01 I= 1 Eig= -2.66D-01 Dot1= -3.19D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.19D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.84D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.24049608 RMS(Int)= 0.01863276 Iteration 2 RMS(Cart)= 0.05858453 RMS(Int)= 0.00124104 Iteration 3 RMS(Cart)= 0.00169815 RMS(Int)= 0.00092111 Iteration 4 RMS(Cart)= 0.00000333 RMS(Int)= 0.00092111 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84459 0.00003 0.00000 0.05518 0.05518 2.89977 R2 2.86902 -0.00000 0.00000 0.01583 0.01583 2.88485 R3 2.06735 -0.00005 0.00000 0.00066 0.00066 2.06801 R4 2.06634 0.00003 0.00000 -0.00572 -0.00572 2.06062 R5 2.62589 -0.00031 0.00000 -0.09261 -0.09296 2.53294 R6 2.63714 0.00039 0.00000 0.15354 0.15361 2.79074 R7 2.62832 -0.00014 0.00000 -0.12909 -0.12952 2.49881 R8 2.04931 -0.00012 0.00000 -0.02102 -0.02102 2.02829 R9 2.63663 0.00007 0.00000 0.14015 0.14005 2.77668 R10 2.04242 -0.00003 0.00000 -0.01389 -0.01389 2.02852 R11 2.64997 -0.00047 0.00000 -0.04737 -0.04603 2.60394 R12 5.43352 -0.00008 0.00000 0.07652 0.07537 5.50889 R13 2.55871 0.00048 0.00000 -0.05695 -0.05695 2.50175 R14 2.61366 -0.00032 0.00000 0.09348 0.09497 2.70863 R15 3.61495 -0.00006 0.00000 0.02686 0.02937 3.64432 R16 2.04666 -0.00020 0.00000 -0.11870 -0.11870 1.92796 R17 5.40321 -0.00047 0.00000 -0.02573 -0.02728 5.37592 R18 2.68670 -0.00012 0.00000 -0.03169 -0.03169 2.65501 R19 2.05496 0.00002 0.00000 0.00294 0.00294 2.05791 R20 2.06673 0.00004 0.00000 0.00687 0.00687 2.07360 R21 2.06697 0.00004 0.00000 0.00495 0.00495 2.07192 R22 2.56721 -0.00010 0.00000 -0.03048 -0.03048 2.53673 R23 2.26979 0.00010 0.00000 0.02432 0.02432 2.29411 R24 1.83321 0.00005 0.00000 0.02159 0.02159 1.85480 A1 1.99712 0.00014 0.00000 0.12930 0.13078 2.12790 A2 1.94496 -0.00016 0.00000 -0.07962 -0.08075 1.86421 A3 1.93934 -0.00000 0.00000 -0.05018 -0.04942 1.88992 A4 1.86524 0.00004 0.00000 -0.00326 -0.00160 1.86364 A5 1.86794 -0.00010 0.00000 -0.05755 -0.05578 1.81215 A6 1.84031 0.00007 0.00000 0.05880 0.05703 1.89734 A7 2.11799 -0.00025 0.00000 -0.15000 -0.15007 1.96791 A8 2.10326 0.00024 0.00000 0.14893 0.14876 2.25203 A9 2.06190 0.00001 0.00000 0.00129 0.00122 2.06311 A10 2.11751 -0.00015 0.00000 0.05887 0.05840 2.17591 A11 2.09232 0.00005 0.00000 -0.02960 -0.02938 2.06294 A12 2.07335 0.00010 0.00000 -0.02929 -0.02910 2.04425 A13 2.10445 0.00005 0.00000 0.01120 0.01094 2.11539 A14 2.08258 -0.00010 0.00000 -0.12821 -0.12811 1.95446 A15 2.09615 0.00006 0.00000 0.11704 0.11705 2.21320 A16 2.05968 0.00016 0.00000 -0.02938 -0.02929 2.03039 A17 2.67725 0.00006 0.00000 -0.05792 -0.05745 2.61980 A18 2.17273 0.00001 0.00000 -0.07979 -0.08009 2.09264 A19 2.05076 -0.00016 0.00000 0.10929 0.10918 2.15995 A20 1.43317 -0.00007 0.00000 0.13783 0.13757 1.57074 A21 2.11251 -0.00012 0.00000 0.02356 0.02291 2.13542 A22 2.11032 0.00006 0.00000 -0.06544 -0.06441 2.04591 A23 2.09260 0.00034 0.00000 0.02542 0.02498 2.11759 A24 2.73209 0.00016 0.00000 -0.02321 -0.02342 2.70868 A25 2.08026 -0.00040 0.00000 0.03996 0.03898 2.11924 A26 1.45849 -0.00050 0.00000 -0.00218 -0.00162 1.45687 A27 0.87312 -0.00013 0.00000 0.00985 0.01029 0.88341 A28 2.07159 -0.00040 0.00000 -0.21264 -0.21264 1.85894 A29 1.84302 0.00002 0.00000 -0.01372 -0.01370 1.82933 A30 1.94187 0.00006 0.00000 0.01280 0.01280 1.95467 A31 1.94239 0.00005 0.00000 0.00528 0.00527 1.94765 A32 1.91053 -0.00004 0.00000 0.00366 0.00369 1.91423 A33 1.91012 -0.00004 0.00000 0.00090 0.00091 1.91103 A34 1.91444 -0.00005 0.00000 -0.00899 -0.00901 1.90543 A35 1.92906 0.00012 0.00000 0.11214 0.11214 2.04120 A36 2.21486 -0.00008 0.00000 -0.07846 -0.07847 2.13639 A37 2.13926 -0.00004 0.00000 -0.03370 -0.03370 2.10556 A38 1.86400 0.00002 0.00000 0.00667 0.00667 1.87068 D1 1.63865 -0.00004 0.00000 -0.01996 -0.01934 1.61931 D2 -1.49323 -0.00006 0.00000 -0.04787 -0.04703 -1.54026 D3 -2.52599 0.00000 0.00000 0.00960 0.00751 -2.51848 D4 0.62531 -0.00002 0.00000 -0.01832 -0.02017 0.60513 D5 -0.47913 -0.00001 0.00000 0.00015 0.00128 -0.47785 D6 2.67217 -0.00003 0.00000 -0.02776 -0.02641 2.64576 D7 -3.13428 0.00002 0.00000 0.00527 0.00646 -3.12782 D8 0.01000 -0.00009 0.00000 0.01163 0.01277 0.02277 D9 0.98709 0.00009 0.00000 0.02352 0.02262 1.00971 D10 -2.15182 -0.00002 0.00000 0.02989 0.02893 -2.12288 D11 -0.97767 0.00003 0.00000 -0.01583 -0.01604 -0.99371 D12 2.16661 -0.00007 0.00000 -0.00947 -0.00973 2.15688 D13 -3.12799 -0.00003 0.00000 -0.04330 -0.04077 3.11442 D14 0.01166 -0.00005 0.00000 -0.05558 -0.05296 -0.04130 D15 0.00412 -0.00001 0.00000 -0.01520 -0.01544 -0.01133 D16 -3.13942 -0.00002 0.00000 -0.02748 -0.02763 3.11614 D17 3.12981 0.00001 0.00000 0.02292 0.02503 -3.12834 D18 -0.00949 0.00004 0.00000 0.05283 0.05432 0.04482 D19 3.13666 0.00002 0.00000 0.03157 0.03264 -3.11389 D20 -0.00238 -0.00001 0.00000 -0.00325 -0.00318 -0.00556 D21 3.14150 0.00002 0.00000 0.02666 0.02610 -3.11558 D22 0.00447 0.00000 0.00000 0.00540 0.00443 0.00890 D23 -0.00136 0.00001 0.00000 0.01409 0.01460 0.01324 D24 -3.14094 -0.00001 0.00000 -0.00577 -0.00359 3.13865 D25 -3.14103 0.00002 0.00000 0.02625 0.02667 -3.11437 D26 0.00257 0.00001 0.00000 0.00638 0.00848 0.01104 D27 -0.00312 0.00001 0.00000 0.00544 0.00568 0.00256 D28 -0.01270 0.00000 0.00000 0.00021 -0.00033 -0.01303 D29 -3.13920 -0.00002 0.00000 -0.02166 -0.02075 3.12324 D30 3.13645 0.00002 0.00000 0.02518 0.02645 -3.12029 D31 3.12687 0.00002 0.00000 0.01995 0.02043 -3.13588 D32 0.00037 -0.00000 0.00000 -0.00192 0.00002 0.00039 D33 0.00485 -0.00003 0.00000 -0.02399 -0.02431 -0.01946 D34 3.14132 -0.00000 0.00000 0.00062 0.00262 -3.13925 D35 0.01322 -0.00001 0.00000 -0.00702 -0.00649 0.00673 D36 -3.14093 0.00001 0.00000 0.01073 0.01068 -3.13025 D37 -0.01418 0.00000 0.00000 0.01099 0.01156 -0.00262 D38 3.13290 -0.00002 0.00000 -0.01558 -0.01647 3.11643 D39 3.13424 -0.00001 0.00000 0.00176 0.00208 3.13632 D40 -0.00212 0.00002 0.00000 0.02309 0.02323 0.02111 D41 3.13720 -0.00000 0.00000 -0.00662 -0.00610 3.13109 D42 -0.00870 0.00000 0.00000 0.00319 0.00380 -0.00490 D43 3.13688 -0.00001 0.00000 -0.01541 -0.01490 3.12198 D44 -3.13450 0.00000 0.00000 0.00187 0.00189 -3.13261 D45 -1.06320 0.00000 0.00000 0.00487 0.00483 -1.05837 D46 1.07760 0.00001 0.00000 0.00617 0.00620 1.08380 D47 -3.13701 -0.00006 0.00000 -0.00789 -0.00781 3.13836 D48 0.00203 0.00004 0.00000 -0.01402 -0.01410 -0.01206 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.993368 0.001800 NO RMS Displacement 0.279889 0.001200 NO Predicted change in Energy=-4.806462D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031395 -0.042541 0.106778 2 6 0 -0.195249 0.000383 1.623832 3 6 0 0.944342 -0.105723 2.321450 4 6 0 1.025087 -0.066804 3.640719 5 6 0 -0.176377 0.085622 4.472742 6 6 0 -1.376285 0.180982 3.802023 7 6 0 -1.459055 0.158828 2.371244 8 1 0 -2.356107 0.221343 1.889303 9 35 0 -3.064226 0.407911 4.706700 10 8 0 -0.067905 0.100528 5.792077 11 6 0 1.298436 -0.050949 6.082085 12 1 0 1.354621 -0.044353 7.169612 13 1 0 1.697727 -0.997795 5.697215 14 1 0 1.890723 0.779536 5.680070 15 1 0 2.036257 -0.173956 3.984737 16 1 0 1.859996 -0.244769 1.778986 17 6 0 -0.041488 -1.346541 -0.683647 18 8 0 0.189361 -1.271453 -2.003897 19 1 0 0.109959 -2.180945 -2.364312 20 8 0 -0.304148 -2.410324 -0.161008 21 1 0 -0.697327 0.639778 -0.341544 22 1 0 1.034443 0.331862 -0.100000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534491 0.000000 3 C 2.396297 1.340372 0.000000 4 C 3.671070 2.358298 1.322311 0.000000 5 C 4.372784 2.850248 2.433245 1.469358 0.000000 6 C 3.960602 2.484347 2.767600 2.419505 1.377947 7 C 2.718418 1.476798 2.418425 2.798828 2.463111 8 H 2.991187 2.188288 3.344651 3.818765 3.382869 9 Br 5.562828 4.230979 4.692745 4.252547 2.915181 10 O 5.687966 4.171392 3.621110 2.418878 1.323871 11 C 6.108172 4.702101 3.777666 2.456672 2.187169 12 H 7.185719 5.758453 4.865879 3.544317 3.103862 13 H 5.911189 4.601322 3.571998 2.355496 2.487044 14 H 5.932496 4.627249 3.599952 2.371618 2.492400 15 H 4.367529 3.253288 1.990843 1.073449 2.280631 16 H 2.486153 2.075621 1.073323 2.048120 3.392977 17 C 1.526597 2.676248 3.397366 4.634162 5.353283 18 O 2.447473 3.863406 4.542857 5.831922 6.627388 19 H 3.268826 4.555945 5.192216 6.431753 7.208649 20 O 2.406386 3.001503 3.610057 4.659622 5.264761 21 H 1.094343 2.126878 3.215958 4.395952 4.873995 22 H 1.090431 2.143272 2.462319 3.761914 4.736738 6 7 8 9 10 6 C 0.000000 7 C 1.433343 0.000000 8 H 2.149460 1.020234 0.000000 9 Br 1.928492 2.844815 2.911007 0.000000 10 O 2.382991 3.693345 4.525716 3.201636 0.000000 11 C 3.522301 4.627970 5.568595 4.597288 1.404969 12 H 4.341576 5.566183 6.459238 5.079044 1.985491 13 H 3.798791 4.729179 5.693862 5.062937 2.081530 14 H 3.815582 4.749171 5.719883 5.063307 2.076011 15 H 3.435812 3.864105 4.882618 5.184084 2.787349 16 H 3.840242 3.395549 4.243225 5.765888 4.465527 17 C 4.923033 3.688901 3.799447 6.424242 6.635489 18 O 6.186237 4.889257 4.885167 7.644488 7.919958 19 H 6.768405 5.510157 5.472268 8.171709 8.471330 20 O 4.854891 3.787697 3.916630 6.265386 6.465246 21 H 4.223817 2.858454 2.811285 5.580389 6.189368 22 H 4.589135 3.514899 3.932604 6.317375 5.998771 11 12 13 14 15 11 C 0.000000 12 H 1.088998 0.000000 13 H 1.097304 1.787380 0.000000 14 H 1.096414 1.784638 1.787861 0.000000 15 H 2.226742 3.259579 1.930257 1.950508 0.000000 16 H 4.343913 5.417972 3.993232 4.033436 2.213915 17 C 7.017769 8.081986 6.622831 6.982159 5.242689 18 O 8.252441 9.328284 7.852209 8.132930 6.362331 19 H 8.791529 9.849361 8.301148 8.754864 6.931742 20 O 6.863755 7.879551 6.349923 7.007914 5.259851 21 H 6.761892 7.816393 6.699592 6.555713 5.181829 22 H 6.199549 7.286378 5.984616 5.860276 4.236101 16 17 18 19 20 16 H 0.000000 17 C 3.300621 0.000000 18 O 4.260904 1.342382 0.000000 19 H 4.896766 1.882498 0.981518 0.000000 20 O 3.624461 1.213992 2.221895 2.253585 0.000000 21 H 3.437873 2.119581 2.683735 3.563674 3.080634 22 H 2.131813 2.077332 2.628614 3.506562 3.052070 21 22 21 H 0.000000 22 H 1.775438 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.849064 -0.062990 -0.845048 2 6 0 1.366836 0.188419 -0.537709 3 6 0 1.077175 1.491062 -0.411954 4 6 0 -0.131298 1.973649 -0.176993 5 6 0 -1.288368 1.082739 -0.014263 6 6 0 -1.038651 -0.268479 -0.117167 7 6 0 0.268611 -0.788105 -0.391984 8 1 0 0.439317 -1.791903 -0.456235 9 35 0 -2.422349 -1.602244 0.042626 10 8 0 -2.483138 1.592665 0.240949 11 6 0 -2.318238 2.986732 0.298607 12 1 0 -3.311411 3.375718 0.518182 13 1 0 -1.620797 3.285617 1.091273 14 1 0 -1.970100 3.391792 -0.658916 15 1 0 -0.130366 3.045098 -0.111500 16 1 0 1.879491 2.199264 -0.494199 17 6 0 3.869605 -0.323584 0.259979 18 8 0 5.142671 -0.514994 -0.120353 19 1 0 5.669231 -0.664948 0.694280 20 8 0 3.560942 -0.368721 1.433208 21 1 0 2.890669 -0.921530 -1.522370 22 1 0 3.243962 0.811151 -1.363676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9001029 0.2919608 0.2325221 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1041.4093787143 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 1.41D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 6.40D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999053 0.011637 -0.007377 0.041278 Ang= 4.99 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.32311601 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019455028 0.011804300 -0.010236261 2 6 -0.066681166 -0.005899672 -0.015224458 3 6 0.021197891 -0.003981650 -0.024031230 4 6 -0.024703236 0.004086463 0.052946804 5 6 0.034206189 -0.006881831 -0.048072814 6 6 -0.021458353 0.004583533 -0.041128261 7 6 0.101543634 -0.011825544 0.020164726 8 1 -0.043479544 0.003717590 -0.021386249 9 35 0.006594254 -0.001209412 0.003890538 10 8 0.003217678 0.000056327 0.002092142 11 6 0.014600743 -0.000575984 0.046803026 12 1 0.003012786 -0.000424816 0.000866995 13 1 -0.003042291 0.002629138 0.005388229 14 1 -0.002448754 -0.001599041 0.004720963 15 1 -0.004619938 0.001280121 0.009831237 16 1 0.007673047 -0.000288104 -0.004169256 17 6 -0.016040200 -0.027406060 0.031489044 18 8 0.003598436 0.007229148 -0.007601324 19 1 0.000252755 0.009282538 0.006750461 20 8 0.002984175 0.005673991 -0.004481773 21 1 0.004700332 0.001985972 -0.007696826 22 1 -0.001653409 0.007762995 -0.000915715 ------------------------------------------------------------------- Cartesian Forces: Max 0.101543634 RMS 0.022681981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.142769766 RMS 0.021653609 Search for a local minimum. Step number 18 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 16 18 17 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00000 0.00615 0.01340 0.01432 0.01619 Eigenvalues --- 0.01783 0.01878 0.01979 0.02127 0.02174 Eigenvalues --- 0.02181 0.02220 0.02271 0.02800 0.03705 Eigenvalues --- 0.04112 0.06291 0.06389 0.07396 0.09987 Eigenvalues --- 0.10732 0.11247 0.12342 0.14354 0.15097 Eigenvalues --- 0.16000 0.16003 0.16016 0.16035 0.16253 Eigenvalues --- 0.19621 0.21523 0.23044 0.23642 0.23769 Eigenvalues --- 0.24884 0.25064 0.25520 0.30639 0.31843 Eigenvalues --- 0.32379 0.34112 0.34251 0.34313 0.34569 Eigenvalues --- 0.34916 0.35057 0.35437 0.35978 0.39045 Eigenvalues --- 0.42298 0.43108 0.45027 0.46777 0.46900 Eigenvalues --- 0.50032 0.53124 0.53363 0.72004 1.03681 RFO step: Lambda=-6.40466726D-05 EMin=-3.64332559D-06 Quartic linear search produced a step of -0.99651. Iteration 1 RMS(Cart)= 0.25285950 RMS(Int)= 0.03350904 Iteration 2 RMS(Cart)= 0.06348610 RMS(Int)= 0.00276394 Iteration 3 RMS(Cart)= 0.00380716 RMS(Int)= 0.00026591 Iteration 4 RMS(Cart)= 0.00001800 RMS(Int)= 0.00026558 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89977 -0.01146 -0.05499 0.00022 -0.05476 2.84500 R2 2.88485 -0.00864 -0.01578 0.00061 -0.01517 2.86968 R3 2.06801 0.00126 -0.00066 -0.00386 -0.00451 2.06350 R4 2.06062 0.00132 0.00570 0.00344 0.00914 2.06975 R5 2.53294 0.04956 0.09263 0.00058 0.09323 2.62617 R6 2.79074 -0.06322 -0.15307 0.00030 -0.15274 2.63800 R7 2.49881 0.06453 0.12906 -0.00178 0.12728 2.62609 R8 2.02829 0.00869 0.02095 -0.00089 0.02006 2.04835 R9 2.77668 -0.02939 -0.13956 0.00134 -0.13824 2.63844 R10 2.02852 -0.00133 0.01385 0.00003 0.01387 2.04240 R11 2.60394 0.02888 0.04587 -0.00516 0.04063 2.64457 R12 5.50889 -0.01045 -0.07511 -0.00232 -0.07736 5.43154 R13 2.50175 0.06092 0.05675 0.00256 0.05932 2.56107 R14 2.70863 -0.02309 -0.09464 -0.00050 -0.09517 2.61345 R15 3.64432 0.00469 -0.02927 -0.00165 -0.03103 3.61329 R16 1.92796 0.04856 0.11828 -0.00006 0.11822 2.04618 R17 5.37592 -0.00308 0.02719 -0.00471 0.02253 5.39845 R18 2.65501 0.02371 0.03158 -0.00045 0.03113 2.68614 R19 2.05791 0.00102 -0.00293 0.00012 -0.00281 2.05510 R20 2.07360 -0.00527 -0.00685 0.00017 -0.00668 2.06692 R21 2.07192 -0.00427 -0.00494 0.00019 -0.00475 2.06717 R22 2.53673 0.00242 0.03037 -0.00001 0.03037 2.56710 R23 2.29411 -0.00755 -0.02424 0.00019 -0.02405 2.27007 R24 1.85480 -0.01110 -0.02151 0.00018 -0.02133 1.83347 A1 2.12790 -0.02768 -0.13032 -0.00226 -0.13250 1.99540 A2 1.86421 0.01428 0.08046 0.00126 0.08261 1.94682 A3 1.88992 0.00493 0.04925 0.00111 0.04950 1.93942 A4 1.86364 0.00359 0.00159 0.01534 0.01738 1.88102 A5 1.81215 0.01254 0.05559 -0.01532 0.03977 1.85193 A6 1.89734 -0.00742 -0.05683 -0.00015 -0.05717 1.84017 A7 1.96791 0.03714 0.14955 0.00356 0.15297 2.12088 A8 2.25203 -0.03104 -0.14824 -0.00312 -0.15146 2.10057 A9 2.06311 -0.00611 -0.00121 -0.00029 -0.00154 2.06157 A10 2.17591 -0.00842 -0.05820 -0.00139 -0.05956 2.11635 A11 2.06294 0.00452 0.02927 0.00031 0.02959 2.09253 A12 2.04425 0.00391 0.02900 0.00105 0.03004 2.07429 A13 2.11539 -0.00623 -0.01090 0.00054 -0.01037 2.10502 A14 1.95446 0.01411 0.12767 0.00182 0.12950 2.08396 A15 2.21320 -0.00788 -0.11664 -0.00236 -0.11900 2.09421 A16 2.03039 -0.01446 0.02918 0.00105 0.03016 2.06055 A17 2.61980 -0.00077 0.05725 -0.00004 0.05720 2.67700 A18 2.09264 0.04401 0.07981 0.00082 0.08062 2.17326 A19 2.15995 -0.02951 -0.10880 -0.00182 -0.11060 2.04934 A20 1.57074 -0.04324 -0.13709 -0.00077 -0.13790 1.43284 A21 2.13542 0.02028 -0.02283 -0.00069 -0.02345 2.11197 A22 2.04591 0.01497 0.06418 0.00081 0.06497 2.11088 A23 2.11759 -0.00850 -0.02490 0.00541 -0.01956 2.09803 A24 2.70868 0.01406 0.02334 0.00176 0.02510 2.73377 A25 2.11924 -0.00643 -0.03885 -0.00604 -0.04498 2.07427 A26 1.45687 -0.00555 0.00161 -0.00714 -0.00551 1.45136 A27 0.88341 0.00746 -0.01025 -0.00058 -0.01085 0.87256 A28 1.85894 0.14277 0.21190 -0.00122 0.21068 2.06963 A29 1.82933 0.00273 0.01365 0.00022 0.01387 1.84320 A30 1.95467 -0.00022 -0.01275 0.00055 -0.01220 1.94247 A31 1.94765 0.00102 -0.00525 0.00066 -0.00459 1.94307 A32 1.91423 -0.00356 -0.00368 -0.00046 -0.00414 1.91008 A33 1.91103 -0.00329 -0.00091 -0.00066 -0.00157 1.90946 A34 1.90543 0.00301 0.00898 -0.00033 0.00865 1.91408 A35 2.04120 -0.02598 -0.11175 0.00050 -0.11140 1.92979 A36 2.13639 0.01486 0.07819 -0.00020 0.07783 2.21422 A37 2.10556 0.01113 0.03359 -0.00009 0.03335 2.13891 A38 1.87068 -0.00543 -0.00665 0.00030 -0.00635 1.86433 D1 1.61931 0.00145 0.01927 -0.22943 -0.21025 1.40907 D2 -1.54026 0.00134 0.04686 -0.21906 -0.17220 -1.71245 D3 -2.51848 -0.00124 -0.00748 -0.20844 -0.21597 -2.73445 D4 0.60513 -0.00135 0.02010 -0.19807 -0.17792 0.42721 D5 -0.47785 0.00007 -0.00127 -0.20740 -0.20868 -0.68653 D6 2.64576 -0.00003 0.02631 -0.19703 -0.17063 2.47513 D7 -3.12782 0.00172 -0.00644 -0.20029 -0.20733 2.94803 D8 0.02277 0.00054 -0.01273 -0.22710 -0.24064 -0.21787 D9 1.00971 -0.00058 -0.02254 -0.21471 -0.23672 0.77299 D10 -2.12288 -0.00176 -0.02883 -0.24152 -0.27003 -2.39291 D11 -0.99371 0.00067 0.01599 -0.21400 -0.19764 -1.19135 D12 2.15688 -0.00050 0.00969 -0.24081 -0.23094 1.92594 D13 3.11442 -0.00021 0.04063 0.01274 0.05429 -3.11448 D14 -0.04130 0.00003 0.05277 0.00976 0.06333 0.02204 D15 -0.01133 0.00023 0.01539 0.00364 0.01881 0.00748 D16 3.11614 0.00047 0.02753 0.00066 0.02785 -3.13919 D17 -3.12834 0.00046 -0.02495 -0.01386 -0.03801 3.11684 D18 0.04482 -0.00066 -0.05413 -0.02046 -0.07400 -0.02918 D19 -3.11389 -0.00016 -0.03252 -0.01402 -0.04605 3.12325 D20 -0.00556 0.00070 0.00317 -0.00297 0.00021 -0.00536 D21 -3.11558 -0.00042 -0.02601 -0.00958 -0.03579 3.13181 D22 0.00890 0.00008 -0.00441 -0.00313 -0.00783 0.00106 D23 0.01324 -0.00039 -0.01455 -0.00091 -0.01533 -0.00209 D24 3.13865 -0.00014 0.00358 -0.00072 0.00299 -3.14155 D25 -3.11437 -0.00062 -0.02657 0.00205 -0.02429 -3.13866 D26 0.01104 -0.00037 -0.00845 0.00224 -0.00597 0.00507 D27 0.00256 -0.00071 -0.00566 -0.00245 -0.00800 -0.00543 D28 -0.01303 0.00050 0.00033 -0.00518 -0.00497 -0.01800 D29 3.12324 0.00059 0.02067 0.00061 0.02146 -3.13848 D30 -3.12029 -0.00122 -0.02636 -0.00271 -0.02889 3.13401 D31 -3.13588 -0.00001 -0.02036 -0.00544 -0.02586 3.12144 D32 0.00039 0.00008 -0.00002 0.00034 0.00057 0.00096 D33 -0.01946 0.00141 0.02422 0.00289 0.02701 0.00755 D34 -3.13925 -0.00093 -0.00261 -0.00033 -0.00273 3.14121 D35 0.00673 -0.00028 0.00647 0.00463 0.01127 0.01800 D36 -3.13025 -0.00046 -0.01064 -0.00039 -0.01090 -3.14116 D37 -0.00262 -0.00089 -0.01152 -0.00455 -0.01595 -0.01857 D38 3.11643 0.00079 0.01642 -0.00121 0.01509 3.13152 D39 3.13632 -0.00085 -0.00208 -0.00167 -0.00375 3.13258 D40 0.02111 -0.00122 -0.02315 -0.00031 -0.02328 -0.00217 D41 3.13109 -0.00014 0.00608 0.00653 0.01269 -3.13940 D42 -0.00490 -0.00006 -0.00378 0.00001 -0.00334 -0.00824 D43 3.12198 0.00028 0.01485 0.00559 0.02081 -3.14040 D44 -3.13261 -0.00003 -0.00188 0.00137 -0.00052 -3.13313 D45 -1.05837 -0.00275 -0.00481 0.00123 -0.00357 -1.06194 D46 1.08380 0.00175 -0.00617 0.00168 -0.00450 1.07930 D47 3.13836 -0.00055 0.00779 -0.03405 -0.02594 3.11243 D48 -0.01206 0.00063 0.01405 -0.00775 0.00597 -0.00609 Item Value Threshold Converged? Maximum Force 0.142770 0.000450 NO RMS Force 0.021654 0.000300 NO Maximum Displacement 1.027237 0.001800 NO RMS Displacement 0.293611 0.001200 NO Predicted change in Energy=-3.473271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103565 0.023838 -0.018256 2 6 0 -0.052377 0.051813 1.486125 3 6 0 1.148443 -0.071978 2.174598 4 6 0 1.185938 -0.077446 3.563749 5 6 0 0.010406 0.044607 4.307126 6 6 0 -1.196989 0.178337 3.612311 7 6 0 -1.226830 0.180482 2.229655 8 1 0 -2.180266 0.288212 1.727862 9 35 0 -2.832373 0.364765 4.585334 10 8 0 -0.044636 0.052343 5.661246 11 6 0 1.165806 -0.094338 6.391875 12 1 0 0.879560 -0.067646 7.440698 13 1 0 1.649884 -1.049927 6.170859 14 1 0 1.858446 0.726225 6.183196 15 1 0 2.136593 -0.175356 4.068502 16 1 0 2.077967 -0.171332 1.625932 17 6 0 -0.060976 -1.369840 -0.619844 18 8 0 -0.354229 -1.326591 -1.945559 19 1 0 -0.285545 -2.235478 -2.278055 20 8 0 0.213538 -2.391997 -0.051620 21 1 0 -0.996748 0.523873 -0.398459 22 1 0 0.742131 0.568059 -0.452109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505511 0.000000 3 C 2.526918 1.389708 0.000000 4 C 3.808390 2.422118 1.389667 0.000000 5 C 4.326933 2.821709 2.419999 1.396203 0.000000 6 C 3.794794 2.418018 2.762377 2.397108 1.399449 7 C 2.517810 1.395970 2.389286 2.769076 2.421797 8 H 2.726079 2.154584 3.377812 3.851690 3.392785 9 Br 5.362431 4.175095 4.674322 4.169653 2.874246 10 O 5.679879 4.175128 3.687222 2.435293 1.355260 11 C 6.535674 5.056848 4.217371 2.828248 2.387557 12 H 7.524021 6.028244 5.272961 3.889049 3.253814 13 H 6.521709 5.104729 4.144626 2.820991 2.712820 14 H 6.542235 5.115521 4.148504 2.821286 2.720201 15 H 4.664715 3.392914 2.138690 1.080789 2.150813 16 H 2.738709 2.146557 1.083938 2.135337 3.392675 17 C 1.518572 2.540920 3.309992 4.552749 5.126479 18 O 2.366641 3.710467 4.561554 5.855335 6.411647 19 H 3.200675 4.410796 5.153948 6.399143 6.975026 20 O 2.436786 2.899583 3.348519 4.401545 4.997696 21 H 1.091955 2.160170 3.402574 4.563419 4.835968 22 H 1.095266 2.157430 2.733922 4.091547 4.843526 6 7 8 9 10 6 C 0.000000 7 C 1.382979 0.000000 8 H 2.128392 1.082794 0.000000 9 Br 1.912069 2.856738 2.931937 0.000000 10 O 2.354130 3.631779 4.481970 3.004441 0.000000 11 C 3.658296 4.808774 5.752874 4.411326 1.421444 12 H 4.362238 5.626137 6.490429 4.703034 2.008728 13 H 4.019887 5.032145 6.016718 4.960430 2.084731 14 H 4.030548 5.044527 6.029349 4.968662 2.085251 15 H 3.383191 3.849752 4.932419 5.024884 2.710431 16 H 3.846208 3.377860 4.284171 5.758203 4.565001 17 C 4.647420 3.447079 3.571029 6.146818 6.440105 18 O 5.819362 4.523838 4.408630 7.187103 7.736975 19 H 6.430680 5.200224 5.099642 7.768765 8.265873 20 O 4.692610 3.727804 4.010034 6.195051 6.219187 21 H 4.030604 2.660421 2.444891 5.313477 6.152145 22 H 4.520131 3.349460 3.656637 6.180149 6.185311 11 12 13 14 15 11 C 0.000000 12 H 1.087511 0.000000 13 H 1.093769 1.780665 0.000000 14 H 1.093901 1.780382 1.788398 0.000000 15 H 2.519335 3.600478 2.328447 2.315631 0.000000 16 H 4.853059 5.937882 4.648822 4.649995 2.443277 17 C 7.231604 8.219042 7.010209 7.372857 5.313820 18 O 8.563980 9.550340 8.364763 8.671023 6.610481 19 H 9.047573 10.025524 8.748460 9.217437 7.098566 20 O 6.906857 7.872802 6.525602 7.162538 5.058363 21 H 7.153143 8.082253 7.255167 7.177135 5.500953 22 H 6.889005 7.919559 6.877907 6.730413 4.788853 16 17 18 19 20 16 H 0.000000 17 C 3.324907 0.000000 18 O 4.472779 1.358451 0.000000 19 H 5.008792 1.883992 0.970230 0.000000 20 O 3.349870 1.201267 2.245987 2.287050 0.000000 21 H 3.746377 2.123871 2.496110 3.413606 3.176065 22 H 2.578645 2.104416 2.649924 3.500002 3.033436 21 22 21 H 0.000000 22 H 1.740267 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.844666 -0.147228 -0.892672 2 6 0 1.425166 0.278556 -0.627551 3 6 0 1.072453 1.620246 -0.545381 4 6 0 -0.233369 2.006915 -0.268811 5 6 0 -1.230523 1.050549 -0.067738 6 6 0 -0.875560 -0.299997 -0.159844 7 6 0 0.426598 -0.677347 -0.433016 8 1 0 0.662019 -1.732210 -0.498473 9 35 0 -2.208677 -1.647436 0.091587 10 8 0 -2.527070 1.338026 0.202540 11 6 0 -2.912300 2.701736 0.313886 12 1 0 -3.976237 2.687813 0.538660 13 1 0 -2.375311 3.201214 1.125363 14 1 0 -2.745961 3.240015 -0.623774 15 1 0 -0.474465 3.058930 -0.211876 16 1 0 1.824512 2.386597 -0.693821 17 6 0 3.742580 -0.128165 0.331846 18 8 0 4.921978 -0.748723 0.068562 19 1 0 5.460125 -0.681807 0.873090 20 8 0 3.500083 0.374519 1.395588 21 1 0 2.888857 -1.149902 -1.322855 22 1 0 3.321958 0.507446 -1.629695 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9200955 0.3055667 0.2435909 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1050.8459767456 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 2.08D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 8.84D-07 NBFU= 430 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999189 0.038081 -0.002901 0.012751 Ang= 4.62 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999250 0.025263 0.003555 -0.029147 Ang= 4.44 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37507211 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133792 0.000287827 -0.000136060 2 6 -0.000894428 -0.000351084 0.000154663 3 6 0.000367242 0.000021831 0.000067501 4 6 -0.000153789 0.000248838 0.000417185 5 6 0.000431557 0.000269410 0.000522984 6 6 -0.000512473 -0.000019248 -0.000047145 7 6 0.000376598 0.000298159 -0.000558925 8 1 -0.000012366 -0.000297931 -0.000158358 9 35 -0.000047178 0.000028431 -0.000103814 10 8 0.000227722 -0.000106548 -0.000127784 11 6 0.000070049 -0.000036008 0.000105915 12 1 0.000016370 -0.000003913 0.000010951 13 1 0.000004785 0.000027232 -0.000001782 14 1 -0.000015751 -0.000017080 0.000012196 15 1 0.000072624 -0.000088217 -0.000242122 16 1 -0.000056492 -0.000278826 0.000008148 17 6 0.000294856 0.000368645 -0.000773302 18 8 -0.000100924 -0.000142423 0.000304853 19 1 0.000017575 0.000010013 0.000010398 20 8 -0.000144619 -0.000030891 0.000155169 21 1 -0.000226484 -0.000158791 0.000198476 22 1 0.000151333 -0.000029426 0.000180853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894428 RMS 0.000256699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593012 RMS 0.000154230 Search for a local minimum. Step number 19 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 19 DE= -6.49D-05 DEPred=-3.47D-03 R= 1.87D-02 Trust test= 1.87D-02 RLast= 7.54D-01 DXMaxT set to 5.38D-01 ITU= -1 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00000 0.00626 0.01316 0.01431 0.01580 Eigenvalues --- 0.01777 0.01841 0.01904 0.02102 0.02173 Eigenvalues --- 0.02188 0.02206 0.02239 0.02867 0.04438 Eigenvalues --- 0.05358 0.06038 0.07013 0.08057 0.10063 Eigenvalues --- 0.10693 0.10749 0.13011 0.13843 0.15011 Eigenvalues --- 0.16001 0.16003 0.16017 0.16033 0.16263 Eigenvalues --- 0.19648 0.21547 0.23090 0.23552 0.24036 Eigenvalues --- 0.24852 0.25068 0.26228 0.30639 0.31849 Eigenvalues --- 0.33340 0.34115 0.34285 0.34313 0.34574 Eigenvalues --- 0.35051 0.35343 0.35546 0.35972 0.39539 Eigenvalues --- 0.42380 0.44269 0.45581 0.46719 0.47597 Eigenvalues --- 0.51996 0.53358 0.57661 0.75215 1.03702 RFO step: Lambda=-3.46617199D-05 EMin=-1.47385374D-06 Quartic linear search produced a step of 0.30487. Iteration 1 RMS(Cart)= 0.12319525 RMS(Int)= 0.01764632 Iteration 2 RMS(Cart)= 0.02828226 RMS(Int)= 0.00076665 Iteration 3 RMS(Cart)= 0.00093237 RMS(Int)= 0.00002786 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00002783 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84500 0.00005 0.00013 0.00028 0.00040 2.84541 R2 2.86968 -0.00006 0.00020 0.00035 0.00055 2.87024 R3 2.06350 0.00004 -0.00117 -0.00270 -0.00387 2.05963 R4 2.06975 0.00003 0.00104 0.00257 0.00361 2.07337 R5 2.62617 0.00037 0.00008 0.00055 0.00064 2.62681 R6 2.63800 -0.00055 0.00026 -0.00030 -0.00004 2.63797 R7 2.62609 0.00013 -0.00068 -0.00207 -0.00275 2.62334 R8 2.04835 -0.00003 -0.00029 -0.00056 -0.00085 2.04750 R9 2.63844 -0.00008 0.00055 0.00185 0.00240 2.64084 R10 2.04240 -0.00004 -0.00001 -0.00012 -0.00013 2.04227 R11 2.64457 0.00059 -0.00165 -0.00161 -0.00326 2.64132 R12 5.43154 0.00022 -0.00060 -0.00022 -0.00082 5.43071 R13 2.56107 -0.00001 0.00072 0.00038 0.00111 2.56218 R14 2.61345 0.00032 -0.00006 0.00190 0.00184 2.61529 R15 3.61329 -0.00019 -0.00051 -0.00111 -0.00162 3.61167 R16 2.04618 0.00005 -0.00015 -0.00019 -0.00034 2.04585 R17 5.39845 0.00007 -0.00145 -0.00025 -0.00170 5.39676 R18 2.68614 0.00013 -0.00017 0.00001 -0.00016 2.68598 R19 2.05510 0.00001 0.00004 0.00005 0.00009 2.05519 R20 2.06692 -0.00002 0.00006 0.00001 0.00007 2.06699 R21 2.06717 -0.00002 0.00006 0.00001 0.00008 2.06725 R22 2.56710 -0.00029 -0.00003 -0.00040 -0.00044 2.56666 R23 2.27007 0.00007 0.00008 0.00023 0.00031 2.27038 R24 1.83347 -0.00001 0.00008 0.00015 0.00023 1.83370 A1 1.99540 0.00042 -0.00053 -0.00032 -0.00092 1.99448 A2 1.94682 -0.00025 0.00057 0.00026 0.00076 1.94758 A3 1.93942 -0.00021 0.00002 -0.00083 -0.00090 1.93852 A4 1.88102 -0.00011 0.00481 0.01041 0.01522 1.89624 A5 1.85193 -0.00008 -0.00488 -0.01100 -0.01589 1.83603 A6 1.84017 0.00023 -0.00004 0.00138 0.00142 1.84159 A7 2.12088 -0.00004 0.00088 0.00207 0.00294 2.12383 A8 2.10057 0.00000 -0.00082 -0.00219 -0.00303 2.09754 A9 2.06157 0.00003 -0.00010 0.00010 -0.00000 2.06157 A10 2.11635 0.00010 -0.00035 -0.00042 -0.00077 2.11557 A11 2.09253 -0.00006 0.00006 0.00002 0.00008 2.09262 A12 2.07429 -0.00004 0.00029 0.00038 0.00067 2.07496 A13 2.10502 -0.00002 0.00017 0.00067 0.00084 2.10586 A14 2.08396 -0.00025 0.00042 -0.00063 -0.00021 2.08375 A15 2.09421 0.00027 -0.00059 -0.00003 -0.00063 2.09358 A16 2.06055 -0.00017 0.00027 0.00016 0.00043 2.06098 A17 2.67700 -0.00021 -0.00007 -0.00060 -0.00068 2.67632 A18 2.17326 -0.00009 0.00016 -0.00042 -0.00026 2.17300 A19 2.04934 0.00026 -0.00043 0.00027 -0.00016 2.04918 A20 1.43284 0.00030 -0.00010 0.00102 0.00092 1.43376 A21 2.11197 0.00007 -0.00016 -0.00087 -0.00103 2.11093 A22 2.11088 -0.00002 0.00017 0.00035 0.00052 2.11140 A23 2.09803 -0.00008 0.00165 0.00109 0.00274 2.10077 A24 2.73377 -0.00006 0.00051 0.00037 0.00088 2.73466 A25 2.07427 0.00009 -0.00183 -0.00144 -0.00327 2.07100 A26 1.45136 0.00014 -0.00217 -0.00146 -0.00363 1.44773 A27 0.87256 0.00016 -0.00017 -0.00014 -0.00031 0.87225 A28 2.06963 0.00015 -0.00060 -0.00039 -0.00099 2.06863 A29 1.84320 0.00003 0.00005 -0.00011 -0.00006 1.84314 A30 1.94247 0.00001 0.00018 0.00029 0.00047 1.94293 A31 1.94307 -0.00001 0.00021 0.00027 0.00047 1.94354 A32 1.91008 -0.00001 -0.00014 -0.00009 -0.00023 1.90986 A33 1.90946 -0.00001 -0.00020 -0.00030 -0.00050 1.90896 A34 1.91408 -0.00001 -0.00011 -0.00007 -0.00018 1.91390 A35 1.92979 0.00027 0.00022 0.00111 0.00123 1.93102 A36 2.21422 -0.00024 -0.00020 -0.00115 -0.00146 2.21276 A37 2.13891 -0.00002 -0.00011 -0.00028 -0.00050 2.13841 A38 1.86433 -0.00002 0.00010 0.00004 0.00014 1.86446 D1 1.40907 0.00005 -0.06999 -0.16690 -0.23689 1.17218 D2 -1.71245 -0.00010 -0.06683 -0.16549 -0.23232 -1.94477 D3 -2.73445 0.00001 -0.06355 -0.15305 -0.21661 -2.95106 D4 0.42721 -0.00014 -0.06039 -0.15164 -0.21204 0.21518 D5 -0.68653 0.00001 -0.06323 -0.15169 -0.21492 -0.90145 D6 2.47513 -0.00014 -0.06007 -0.15028 -0.21035 2.26479 D7 2.94803 -0.00012 -0.06124 -0.14804 -0.20929 2.73874 D8 -0.21787 0.00006 -0.06947 -0.16279 -0.23227 -0.45014 D9 0.77299 -0.00000 -0.06527 -0.15618 -0.22152 0.55146 D10 -2.39291 0.00018 -0.07350 -0.17093 -0.24450 -2.63741 D11 -1.19135 -0.00018 -0.06514 -0.15726 -0.22233 -1.41368 D12 1.92594 0.00000 -0.07337 -0.17202 -0.24531 1.68063 D13 -3.11448 -0.00023 0.00412 0.00151 0.00564 -3.10883 D14 0.02204 -0.00026 0.00316 -0.00137 0.00180 0.02384 D15 0.00748 -0.00009 0.00102 0.00011 0.00113 0.00861 D16 -3.13919 -0.00011 0.00007 -0.00278 -0.00272 3.14128 D17 3.11684 0.00016 -0.00396 -0.00347 -0.00741 3.10942 D18 -0.02918 0.00028 -0.00600 -0.00391 -0.00991 -0.03909 D19 3.12325 0.00016 -0.00409 -0.00458 -0.00866 3.11459 D20 -0.00536 0.00001 -0.00091 -0.00213 -0.00304 -0.00839 D21 3.13181 0.00014 -0.00295 -0.00257 -0.00553 3.12629 D22 0.00106 0.00002 -0.00104 -0.00324 -0.00429 -0.00323 D23 -0.00209 0.00009 -0.00022 0.00197 0.00174 -0.00035 D24 -3.14155 -0.00000 -0.00018 -0.00056 -0.00074 3.14090 D25 -3.13866 0.00011 0.00072 0.00482 0.00555 -3.13311 D26 0.00507 0.00002 0.00076 0.00230 0.00306 0.00814 D27 -0.00543 -0.00000 -0.00071 -0.00199 -0.00269 -0.00813 D28 -0.01800 0.00000 -0.00162 -0.00367 -0.00528 -0.02328 D29 -3.13848 -0.00011 0.00022 -0.00325 -0.00304 -3.14152 D30 3.13401 0.00009 -0.00074 0.00055 -0.00019 3.13382 D31 3.12144 0.00009 -0.00165 -0.00113 -0.00278 3.11866 D32 0.00096 -0.00002 0.00018 -0.00071 -0.00053 0.00042 D33 0.00755 -0.00007 0.00082 -0.00002 0.00080 0.00834 D34 3.14121 0.00003 -0.00003 0.00115 0.00111 -3.14086 D35 0.01800 -0.00005 0.00146 0.00185 0.00331 0.02130 D36 -3.14116 0.00005 -0.00007 0.00150 0.00143 -3.13972 D37 -0.01857 0.00005 -0.00134 -0.00105 -0.00239 -0.02095 D38 3.13152 -0.00006 -0.00042 -0.00231 -0.00273 3.12879 D39 3.13258 0.00000 -0.00051 -0.00085 -0.00136 3.13122 D40 -0.00217 0.00007 -0.00002 0.00210 0.00209 -0.00008 D41 -3.13940 -0.00005 0.00201 0.00253 0.00453 -3.13487 D42 -0.00824 0.00003 0.00014 0.00238 0.00252 -0.00572 D43 -3.14040 -0.00007 0.00180 0.00178 0.00359 -3.13681 D44 -3.13313 0.00001 0.00042 0.00152 0.00194 -3.13119 D45 -1.06194 0.00003 0.00038 0.00150 0.00188 -1.06006 D46 1.07930 0.00001 0.00052 0.00180 0.00232 1.08162 D47 3.11243 0.00007 -0.01029 -0.02275 -0.03304 3.07938 D48 -0.00609 -0.00010 -0.00248 -0.00873 -0.01120 -0.01730 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 1.018555 0.001800 NO RMS Displacement 0.143475 0.001200 NO Predicted change in Energy=-5.677083D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175662 0.022998 -0.017594 2 6 0 -0.098733 0.062823 1.485637 3 6 0 1.101492 -0.127187 2.160607 4 6 0 1.154626 -0.126778 3.547803 5 6 0 -0.003833 0.066199 4.305205 6 6 0 -1.208476 0.267467 3.625529 7 6 0 -1.254143 0.265610 2.242330 8 1 0 -2.206039 0.431467 1.754025 9 35 0 -2.818815 0.555560 4.613735 10 8 0 -0.041762 0.081265 5.660435 11 6 0 1.166997 -0.136701 6.375733 12 1 0 0.896341 -0.091738 7.428113 13 1 0 1.590562 -1.119739 6.150706 14 1 0 1.904931 0.640746 6.157245 15 1 0 2.103642 -0.277938 4.042253 16 1 0 2.015853 -0.287403 1.601840 17 6 0 0.096903 -1.344044 -0.620794 18 8 0 -0.462795 -1.443257 -1.854347 19 1 0 -0.208243 -2.309688 -2.209426 20 8 0 0.752534 -2.226466 -0.136108 21 1 0 -1.140827 0.377321 -0.379269 22 1 0 0.569629 0.690105 -0.468494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505725 0.000000 3 C 2.529474 1.390046 0.000000 4 C 3.808432 2.420617 1.388212 0.000000 5 C 4.326429 2.821167 2.420422 1.397471 0.000000 6 C 3.794578 2.419204 2.763639 2.397023 1.397724 7 C 2.515798 1.395951 2.389557 2.767742 2.420432 8 H 2.725420 2.156077 3.378929 3.850110 3.389934 9 Br 5.359020 4.174522 4.674696 4.170135 2.873810 10 O 5.679907 4.175228 3.687720 2.436769 1.355845 11 C 6.534743 5.055188 4.215645 2.827975 2.387278 12 H 7.523358 6.027196 5.271618 3.889055 3.253892 13 H 6.517156 5.100494 4.140680 2.819772 2.711903 14 H 6.545160 5.115916 4.148295 2.821567 2.720944 15 H 4.665635 3.391587 2.137199 1.080723 2.151517 16 H 2.742563 2.146540 1.083488 2.134077 3.392986 17 C 1.518863 2.540591 3.197833 4.469644 5.124881 18 O 2.367701 3.681889 4.505429 5.790715 6.358395 19 H 3.201032 4.392526 5.057262 6.306202 6.937365 20 O 2.436325 2.931818 3.131078 4.259292 5.055064 21 H 1.089907 2.159338 3.425419 4.576583 4.830512 22 H 1.097179 2.158430 2.804108 4.140068 4.848332 6 7 8 9 10 6 C 0.000000 7 C 1.383954 0.000000 8 H 2.127101 1.082616 0.000000 9 Br 1.911214 2.855841 2.927258 0.000000 10 O 2.353027 3.631431 4.479596 3.005422 0.000000 11 C 3.656480 4.807160 5.749815 4.412546 1.421358 12 H 4.361070 5.625355 6.487973 4.705540 2.008644 13 H 4.016898 5.028612 6.012589 4.960999 2.085008 14 H 4.030165 5.044505 6.027622 4.970258 2.085534 15 H 3.382492 3.848362 4.930780 5.025126 2.711143 16 H 3.847012 3.377710 4.285360 5.758135 4.565293 17 C 4.725701 3.551591 3.754431 6.285715 6.442405 18 O 5.788926 4.508794 4.424233 7.168137 7.679413 19 H 6.456694 5.248257 5.216709 7.847309 8.226730 20 O 4.920893 3.986750 4.403450 6.561647 6.289392 21 H 4.006875 2.626424 2.385068 5.270436 6.146025 22 H 4.483448 3.294679 3.565223 6.109723 6.189367 11 12 13 14 15 11 C 0.000000 12 H 1.087557 0.000000 13 H 1.093804 1.780589 0.000000 14 H 1.093941 1.780138 1.788345 0.000000 15 H 2.518408 3.599485 2.327542 2.314445 0.000000 16 H 4.851116 5.936081 4.643903 4.650321 2.442010 17 C 7.180123 8.184881 6.937906 7.290417 5.187253 18 O 8.491026 9.478287 8.270539 8.610157 6.535630 19 H 8.962037 9.950958 8.633856 9.119855 6.968236 20 O 6.851494 7.860992 6.438258 7.011079 4.804265 21 H 7.156837 8.082406 7.234794 7.216097 5.523205 22 H 6.919819 7.941941 6.937698 6.759134 4.861805 16 17 18 19 20 16 H 0.000000 17 C 3.120731 0.000000 18 O 4.407371 1.358218 0.000000 19 H 4.854068 1.883967 0.970350 0.000000 20 O 2.894202 1.201433 2.245615 2.286627 0.000000 21 H 3.785667 2.133872 2.439280 3.382189 3.228568 22 H 2.708019 2.093902 2.745490 3.554530 2.941143 21 22 21 H 0.000000 22 H 1.741107 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817694 -0.396217 -0.845994 2 6 0 1.423296 0.119567 -0.607608 3 6 0 1.146666 1.480957 -0.559427 4 6 0 -0.135576 1.945807 -0.300770 5 6 0 -1.186928 1.051678 -0.081410 6 6 0 -0.909844 -0.317040 -0.140291 7 6 0 0.370933 -0.773439 -0.398433 8 1 0 0.542629 -1.841467 -0.441955 9 35 0 -2.315879 -1.582379 0.133060 10 8 0 -2.466219 1.418957 0.177119 11 6 0 -2.771353 2.804818 0.258000 12 1 0 -3.834640 2.857770 0.480254 13 1 0 -2.207473 3.290075 1.059856 14 1 0 -2.573139 3.312406 -0.690564 15 1 0 -0.317418 3.010662 -0.269457 16 1 0 1.941994 2.199599 -0.717395 17 6 0 3.792192 -0.106103 0.282337 18 8 0 4.826309 -0.986364 0.259990 19 1 0 5.439391 -0.717347 0.962371 20 8 0 3.727267 0.794121 1.075321 21 1 0 2.820641 -1.468359 -1.041957 22 1 0 3.262434 0.066053 -1.736114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9344859 0.3017312 0.2390734 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1049.7373154642 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 2.02D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 8.76D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999454 0.029499 -0.002639 0.014639 Ang= 3.79 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. SCF Done: E(RB3LYP) = -3148.37501528 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001050447 0.000440008 -0.000616295 2 6 -0.001887260 -0.000512797 0.000678781 3 6 0.001670659 0.000231172 -0.000295892 4 6 -0.000753023 0.000374760 0.001275894 5 6 0.001115696 0.000154173 0.001064567 6 6 -0.000475401 0.000392440 -0.000759592 7 6 0.000352484 0.000226255 -0.000443027 8 1 -0.000008314 -0.000606078 -0.000542209 9 35 -0.000317927 0.000047061 0.000162606 10 8 0.000415650 -0.000183501 -0.000396275 11 6 0.000131779 -0.000013063 0.000319630 12 1 0.000016052 -0.000009336 0.000008769 13 1 -0.000024029 0.000051914 -0.000026323 14 1 -0.000048631 -0.000036751 -0.000013111 15 1 0.000105620 -0.000101761 -0.000252153 16 1 -0.000429302 -0.000385401 0.000193440 17 6 -0.000418976 0.001415374 -0.002485258 18 8 0.000240876 -0.000373214 0.000702415 19 1 -0.000113032 -0.000178376 -0.000011236 20 8 -0.000263268 -0.000391281 0.000531472 21 1 -0.000560695 -0.000515303 0.000348957 22 1 0.000200595 -0.000026294 0.000554839 ------------------------------------------------------------------- Cartesian Forces: Max 0.002485258 RMS 0.000643668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659261 RMS 0.000401776 Search for a local minimum. Step number 20 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= 5.68D-05 DEPred=-5.68D-05 R=-1.00D+00 Trust test=-1.00D+00 RLast= 7.82D-01 DXMaxT set to 2.69D-01 ITU= -1 -1 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- -0.00079 0.00081 0.00665 0.01363 0.01433 Eigenvalues --- 0.01672 0.01798 0.01888 0.02035 0.02161 Eigenvalues --- 0.02174 0.02188 0.02232 0.02818 0.04422 Eigenvalues --- 0.05222 0.05983 0.06982 0.08046 0.10053 Eigenvalues --- 0.10483 0.10695 0.12651 0.13781 0.14394 Eigenvalues --- 0.16000 0.16003 0.16019 0.16033 0.16186 Eigenvalues --- 0.19421 0.20808 0.23086 0.23714 0.23850 Eigenvalues --- 0.24910 0.25098 0.26129 0.30631 0.32025 Eigenvalues --- 0.33274 0.34125 0.34263 0.34313 0.34569 Eigenvalues --- 0.35037 0.35152 0.35443 0.35973 0.38723 Eigenvalues --- 0.42386 0.43782 0.45437 0.46730 0.47194 Eigenvalues --- 0.51820 0.53369 0.54376 0.73092 1.03682 Use linear search instead of GDIIS. RFO step: Lambda=-1.33732069D-03 EMin=-7.94823051D-04 Quartic linear search produced a step of -0.62104. Maximum step size ( 0.269) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.14404463 RMS(Int)= 0.01104891 Iteration 2 RMS(Cart)= 0.02117565 RMS(Int)= 0.00157446 Iteration 3 RMS(Cart)= 0.00027883 RMS(Int)= 0.00156719 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00156719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84541 0.00096 -0.00025 0.01369 0.01344 2.85884 R2 2.87024 -0.00002 -0.00034 -0.00583 -0.00617 2.86406 R3 2.05963 0.00021 0.00240 -0.00241 -0.00001 2.05962 R4 2.07337 -0.00011 -0.00225 0.00503 0.00279 2.07615 R5 2.62681 0.00131 -0.00040 0.00067 0.00084 2.62764 R6 2.63797 -0.00080 0.00002 0.00855 0.00929 2.64725 R7 2.62334 0.00087 0.00171 -0.00459 -0.00318 2.62016 R8 2.04750 -0.00041 0.00053 -0.01190 -0.01138 2.03612 R9 2.64084 -0.00049 -0.00149 0.00954 0.00734 2.64818 R10 2.04227 -0.00001 0.00008 -0.00467 -0.00459 2.03768 R11 2.64132 0.00118 0.00202 -0.01304 -0.01083 2.63048 R12 5.43071 0.00028 0.00051 0.01260 0.01230 5.44301 R13 2.56218 -0.00012 -0.00069 0.03211 0.03143 2.59360 R14 2.61529 0.00022 -0.00114 -0.00210 -0.00284 2.61245 R15 3.61167 -0.00001 0.00100 -0.04901 -0.04701 3.56466 R16 2.04585 0.00016 0.00021 -0.01571 -0.01550 2.03034 R17 5.39676 0.00026 0.00105 -0.11757 -0.11678 5.27998 R18 2.68598 0.00021 0.00010 -0.00671 -0.00661 2.67937 R19 2.05519 0.00000 -0.00005 0.00258 0.00252 2.05771 R20 2.06699 -0.00005 -0.00004 0.00258 0.00254 2.06953 R21 2.06725 -0.00006 -0.00005 0.00217 0.00212 2.06937 R22 2.56666 -0.00064 0.00027 -0.02551 -0.02523 2.54143 R23 2.27038 0.00036 -0.00019 0.01026 0.01007 2.28045 R24 1.83370 0.00013 -0.00014 0.00447 0.00433 1.83803 A1 1.99448 0.00166 0.00057 0.05918 0.06042 2.05490 A2 1.94758 -0.00065 -0.00047 -0.07021 -0.07063 1.87695 A3 1.93852 -0.00077 0.00056 -0.03608 -0.03573 1.90279 A4 1.89624 -0.00085 -0.00945 0.00349 -0.00505 1.89119 A5 1.83603 -0.00002 0.00987 -0.01889 -0.00851 1.82752 A6 1.84159 0.00060 -0.00088 0.06724 0.06551 1.90710 A7 2.12383 0.00054 -0.00183 -0.03334 -0.03985 2.08397 A8 2.09754 -0.00049 0.00188 0.03700 0.03251 2.13005 A9 2.06157 -0.00005 0.00000 0.00003 -0.00257 2.05899 A10 2.11557 -0.00008 0.00048 -0.00087 0.00080 2.11637 A11 2.09262 0.00002 -0.00005 -0.00484 -0.00556 2.08706 A12 2.07496 0.00007 -0.00041 0.00553 0.00436 2.07932 A13 2.10586 0.00010 -0.00052 -0.00103 -0.00240 2.10346 A14 2.08375 -0.00033 0.00013 -0.03738 -0.03777 2.04598 A15 2.09358 0.00024 0.00039 0.03839 0.03802 2.13160 A16 2.06098 -0.00037 -0.00027 0.00204 0.00090 2.06188 A17 2.67632 -0.00023 0.00042 -0.02684 -0.02731 2.64901 A18 2.17300 -0.00009 0.00016 0.00154 0.00026 2.17326 A19 2.04918 0.00046 0.00010 -0.00297 -0.00395 2.04523 A20 1.43376 0.00032 -0.00057 0.02634 0.02533 1.45909 A21 2.11093 0.00039 0.00064 0.00233 0.00293 2.11387 A22 2.11140 0.00002 -0.00032 -0.00199 -0.00229 2.10911 A23 2.10077 -0.00035 -0.00170 0.07748 0.07289 2.17366 A24 2.73466 -0.00004 -0.00055 0.02287 0.02221 2.75687 A25 2.07100 0.00034 0.00203 -0.07486 -0.07476 1.99624 A26 1.44773 0.00039 0.00225 -0.09979 -0.09772 1.35001 A27 0.87225 0.00030 0.00019 0.00680 0.00695 0.87920 A28 2.06863 0.00045 0.00062 -0.01898 -0.01837 2.05027 A29 1.84314 0.00006 0.00004 0.00433 0.00433 1.84747 A30 1.94293 -0.00004 -0.00029 0.01414 0.01378 1.95672 A31 1.94354 -0.00004 -0.00029 0.01137 0.01101 1.95455 A32 1.90986 0.00002 0.00014 -0.00901 -0.00891 1.90095 A33 1.90896 0.00001 0.00031 -0.01156 -0.01128 1.89769 A34 1.91390 0.00000 0.00011 -0.00957 -0.00954 1.90435 A35 1.93102 0.00095 -0.00076 0.04405 0.04328 1.97430 A36 2.21276 -0.00064 0.00090 -0.03764 -0.03675 2.17602 A37 2.13841 -0.00029 0.00031 -0.00618 -0.00588 2.13253 A38 1.86446 0.00006 -0.00008 -0.00427 -0.00435 1.86011 D1 1.17218 0.00059 0.14712 -0.03047 0.11609 1.28827 D2 -1.94477 0.00023 0.14428 -0.20959 -0.06445 -2.00922 D3 -2.95106 0.00021 0.13452 -0.03642 0.09665 -2.85441 D4 0.21518 -0.00015 0.13168 -0.21554 -0.08389 0.13129 D5 -0.90145 0.00004 0.13347 -0.02049 0.11287 -0.78858 D6 2.26479 -0.00032 0.13063 -0.19961 -0.06767 2.19711 D7 2.73874 -0.00037 0.12998 -0.03173 0.09830 2.83704 D8 -0.45014 0.00021 0.14425 -0.02597 0.11822 -0.33192 D9 0.55146 -0.00005 0.13757 0.01475 0.15232 0.70379 D10 -2.63741 0.00053 0.15184 0.02052 0.17224 -2.46518 D11 -1.41368 -0.00035 0.13808 -0.05448 0.08373 -1.32995 D12 1.68063 0.00023 0.15235 -0.04871 0.10365 1.78428 D13 -3.10883 -0.00047 -0.00351 -0.24242 -0.24099 2.93336 D14 0.02384 -0.00049 -0.00112 -0.26659 -0.26393 -0.24009 D15 0.00861 -0.00012 -0.00070 -0.06634 -0.06726 -0.05866 D16 3.14128 -0.00015 0.00169 -0.09051 -0.09020 3.05108 D17 3.10942 0.00043 0.00460 0.17933 0.18802 -2.98574 D18 -0.03909 0.00058 0.00615 0.28757 0.29864 0.25956 D19 3.11459 0.00035 0.00538 0.15094 0.15721 -3.01139 D20 -0.00839 0.00008 0.00189 0.00700 0.01049 0.00210 D21 3.12629 0.00022 0.00343 0.11524 0.12110 -3.03580 D22 -0.00323 -0.00000 0.00266 -0.02139 -0.02033 -0.02356 D23 -0.00035 0.00011 -0.00108 0.06346 0.06136 0.06101 D24 3.14090 0.00001 0.00046 -0.00857 -0.00722 3.13368 D25 -3.13311 0.00013 -0.00345 0.08744 0.08424 -3.04887 D26 0.00814 0.00004 -0.00190 0.01541 0.01567 0.02380 D27 -0.00813 -0.00003 0.00167 -0.00002 0.00265 -0.00547 D28 -0.02328 0.00007 0.00328 0.02980 0.03140 0.00811 D29 -3.14152 -0.00011 0.00189 -0.09060 -0.08858 3.05309 D30 3.13382 0.00006 0.00012 0.07242 0.07468 -3.07469 D31 3.11866 0.00016 0.00173 0.10224 0.10343 -3.06110 D32 0.00042 -0.00002 0.00033 -0.01815 -0.01655 -0.01613 D33 0.00834 -0.00001 -0.00049 -0.05894 -0.05921 -0.05087 D34 -3.14086 0.00006 -0.00069 0.02516 0.02530 -3.11557 D35 0.02130 -0.00012 -0.00205 -0.06469 -0.06452 -0.04322 D36 -3.13972 0.00003 -0.00089 0.03555 0.03498 -3.10474 D37 -0.02095 0.00006 0.00148 0.02940 0.03172 0.01077 D38 3.12879 -0.00001 0.00170 -0.06063 -0.05874 3.07005 D39 3.13122 -0.00001 0.00084 -0.02459 -0.02478 3.10644 D40 -0.00008 -0.00001 -0.00130 0.05609 0.05320 0.05312 D41 -3.13487 -0.00015 -0.00281 -0.05093 -0.04735 3.10096 D42 -0.00572 0.00008 -0.00156 0.06183 0.06218 0.05646 D43 -3.13681 -0.00011 -0.00223 -0.05730 -0.05744 3.08894 D44 -3.13119 0.00001 -0.00120 0.02099 0.01978 -3.11141 D45 -1.06006 0.00004 -0.00117 0.02031 0.01911 -1.04095 D46 1.08162 -0.00001 -0.00144 0.02621 0.02481 1.10643 D47 3.07938 0.00041 0.02052 -0.01749 0.00321 3.08260 D48 -0.01730 -0.00013 0.00696 -0.02188 -0.01510 -0.03240 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.593912 0.001800 NO RMS Displacement 0.159473 0.001200 NO Predicted change in Energy=-9.592014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153970 -0.033554 0.017997 2 6 0 -0.150897 -0.121561 1.528267 3 6 0 1.053348 -0.304287 2.198985 4 6 0 1.142207 -0.147498 3.573752 5 6 0 -0.002022 0.129650 4.333839 6 6 0 -1.219103 0.248039 3.668754 7 6 0 -1.292356 0.156453 2.291289 8 1 0 -2.288616 0.224037 1.894730 9 35 0 -2.832914 0.600743 4.579514 10 8 0 -0.026716 0.202031 5.704181 11 6 0 1.195294 -0.006543 6.392309 12 1 0 0.955093 0.061043 7.452226 13 1 0 1.620579 -0.994631 6.186957 14 1 0 1.938148 0.760823 6.150488 15 1 0 2.106276 -0.312272 4.027774 16 1 0 1.929695 -0.601688 1.647164 17 6 0 0.063445 -1.313723 -0.763623 18 8 0 -0.318440 -1.218569 -2.049614 19 1 0 -0.088816 -2.064775 -2.470612 20 8 0 0.553917 -2.319337 -0.311464 21 1 0 -1.109441 0.395020 -0.284135 22 1 0 0.659470 0.631217 -0.303613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512835 0.000000 3 C 2.507513 1.390489 0.000000 4 C 3.786351 2.420083 1.386529 0.000000 5 C 4.321598 2.820728 2.420684 1.401358 0.000000 6 C 3.813375 2.420610 2.762123 2.396093 1.391991 7 C 2.549486 1.400865 2.392307 2.768428 2.416132 8 H 2.853979 2.196264 3.397120 3.837668 3.344648 9 Br 5.327899 4.126142 4.646400 4.168094 2.880318 10 O 5.692484 4.190273 3.702607 2.455052 1.372474 11 C 6.515604 5.048205 4.206277 2.822579 2.385250 12 H 7.517096 6.029083 5.266845 3.888581 3.262685 13 H 6.490667 5.060017 4.086838 2.788425 2.707561 14 H 6.528050 5.148557 4.187088 2.845723 2.731823 15 H 4.611367 3.373238 2.110258 1.078293 2.175751 16 H 2.705295 2.138579 1.077468 2.130298 3.388895 17 C 1.515596 2.592287 3.282669 4.619159 5.298276 18 O 2.388792 3.746029 4.557226 5.907870 6.531944 19 H 3.212986 4.446455 5.119472 6.459543 7.150076 20 O 2.415461 2.951541 3.257639 4.489752 5.280667 21 H 1.089901 2.114347 3.366389 4.499727 4.756310 22 H 1.098653 2.139896 2.700612 3.984143 4.711168 6 7 8 9 10 6 C 0.000000 7 C 1.382449 0.000000 8 H 2.071616 1.074411 0.000000 9 Br 1.886337 2.794045 2.765182 0.000000 10 O 2.359420 3.640296 4.430416 3.049359 0.000000 11 C 3.648545 4.799307 5.693770 4.458865 1.417862 12 H 4.367694 5.629867 6.436922 4.784636 2.009848 13 H 3.993666 4.998641 5.932130 4.996267 2.092523 14 H 4.048480 5.069008 6.022055 5.025596 2.090964 15 H 3.391311 3.845229 4.914527 5.053079 2.761251 16 H 3.837160 3.372134 4.305492 5.720748 4.575248 17 C 4.871345 3.651315 3.868299 6.372063 6.643653 18 O 5.971756 4.656462 4.639026 7.319687 7.888254 19 H 6.657212 5.390552 5.397591 8.021180 8.483484 20 O 5.057386 4.038884 4.406363 6.627153 6.548467 21 H 3.957141 2.592910 2.483374 5.164084 6.088470 22 H 4.410846 3.281545 3.699962 6.003549 6.062066 11 12 13 14 15 11 C 0.000000 12 H 1.088893 0.000000 13 H 1.095150 1.777139 0.000000 14 H 1.095062 1.774996 1.784321 0.000000 15 H 2.552330 3.632005 2.315942 2.384474 0.000000 16 H 4.838383 5.923496 4.567240 4.704938 2.404630 17 C 7.361873 8.377661 7.130011 7.458096 5.304107 18 O 8.661782 9.671828 8.464694 8.732231 6.605700 19 H 9.188940 10.201547 8.889361 9.296018 7.079457 20 O 7.120461 8.130316 6.717298 7.291112 5.026640 21 H 7.074459 8.014058 7.159551 7.129235 5.425280 22 H 6.747535 7.782386 6.759779 6.580824 4.663082 16 17 18 19 20 16 H 0.000000 17 C 3.130779 0.000000 18 O 4.370449 1.344865 0.000000 19 H 4.813635 1.871115 0.972641 0.000000 20 O 2.946066 1.206760 2.234695 2.267118 0.000000 21 H 3.736267 2.127292 2.519180 3.445714 3.183589 22 H 2.634209 2.085580 2.725167 3.538952 2.952451 21 22 21 H 0.000000 22 H 1.784717 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.787822 -0.300294 -0.795243 2 6 0 1.396808 0.150228 -0.406938 3 6 0 1.106518 1.509405 -0.364158 4 6 0 -0.199158 1.963192 -0.255768 5 6 0 -1.258122 1.056550 -0.112949 6 6 0 -0.959841 -0.302920 -0.090369 7 6 0 0.335546 -0.753092 -0.264966 8 1 0 0.448723 -1.818797 -0.188645 9 35 0 -2.292682 -1.621881 0.114918 10 8 0 -2.565640 1.415201 0.100246 11 6 0 -2.861359 2.800262 0.167262 12 1 0 -3.929108 2.866964 0.370115 13 1 0 -2.314800 3.299908 0.974096 14 1 0 -2.650527 3.310733 -0.778323 15 1 0 -0.349197 3.030418 -0.220630 16 1 0 1.910838 2.226009 -0.386200 17 6 0 3.898020 -0.116105 0.219925 18 8 0 4.985595 -0.861206 -0.045911 19 1 0 5.650652 -0.630832 0.625399 20 8 0 3.849140 0.636695 1.161823 21 1 0 2.730594 -1.357665 -1.053267 22 1 0 3.116541 0.270234 -1.674719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9432614 0.2931937 0.2325191 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1046.6483110207 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 1.90D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 9.29D-07 NBFU= 430 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999760 0.019616 -0.005493 0.008088 Ang= 2.51 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999936 -0.009152 -0.002683 -0.006043 Ang= -1.29 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.36896626 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008378703 -0.001183987 -0.000115368 2 6 0.001894448 0.003836184 -0.002241028 3 6 -0.005289574 0.001888906 0.003650942 4 6 -0.002897031 -0.005146065 0.000690917 5 6 0.004074387 -0.006390227 0.012997946 6 6 0.005174048 0.002947810 -0.006168924 7 6 0.008312849 -0.008138926 -0.000152438 8 1 -0.001411513 0.003618741 -0.011984353 9 35 -0.006394457 0.001030200 0.009766486 10 8 0.002348836 0.001812077 -0.012106632 11 6 0.003184106 0.000298475 0.004567753 12 1 -0.000508108 0.000013327 -0.000593381 13 1 -0.001543025 0.000283984 -0.000807949 14 1 -0.001041196 0.000084905 -0.000987314 15 1 -0.000083497 0.001275545 0.004821571 16 1 0.004100612 0.002336623 -0.002254782 17 6 0.003956116 -0.009718852 0.015096355 18 8 -0.001462495 0.002806400 -0.005342252 19 1 -0.000822831 0.001600889 0.000900052 20 8 -0.000191597 0.000925555 -0.002382529 21 1 0.002488498 0.003554024 -0.006402465 22 1 -0.005509871 0.002264410 -0.000952608 ------------------------------------------------------------------- Cartesian Forces: Max 0.015096355 RMS 0.004976266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011683418 RMS 0.003386175 Search for a local minimum. Step number 21 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 19 DE= 6.11D-03 DEPred=-9.59D-04 R=-6.37D+00 Trust test=-6.37D+00 RLast= 8.90D-01 DXMaxT set to 1.34D-01 ITU= -1 -1 -1 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.00597 0.01314 0.01430 0.01592 Eigenvalues --- 0.01722 0.01818 0.01951 0.02139 0.02164 Eigenvalues --- 0.02181 0.02232 0.02244 0.02965 0.04325 Eigenvalues --- 0.05165 0.06376 0.07108 0.09828 0.10021 Eigenvalues --- 0.10627 0.10807 0.12630 0.14112 0.15074 Eigenvalues --- 0.15995 0.16004 0.16018 0.16054 0.16192 Eigenvalues --- 0.19489 0.22482 0.23079 0.23742 0.23940 Eigenvalues --- 0.24985 0.25563 0.25965 0.30636 0.32016 Eigenvalues --- 0.33261 0.34127 0.34263 0.34313 0.34604 Eigenvalues --- 0.35038 0.35198 0.35499 0.36107 0.38753 Eigenvalues --- 0.42369 0.43790 0.45864 0.46774 0.47388 Eigenvalues --- 0.52359 0.53378 0.54982 0.73162 1.03683 RFO step: Lambda=-3.75430898D-05 EMin= 5.38878977D-04 Quartic linear search produced a step of -0.95754. Iteration 1 RMS(Cart)= 0.13650059 RMS(Int)= 0.01054532 Iteration 2 RMS(Cart)= 0.02096173 RMS(Int)= 0.00016429 Iteration 3 RMS(Cart)= 0.00022847 RMS(Int)= 0.00009613 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85884 -0.00077 -0.01325 0.00047 -0.01278 2.84606 R2 2.86406 -0.00035 0.00538 -0.00009 0.00529 2.86935 R3 2.05962 0.00099 0.00372 -0.00072 0.00300 2.06262 R4 2.07615 -0.00243 -0.00613 0.00069 -0.00544 2.07071 R5 2.62764 0.00394 -0.00141 0.00091 -0.00055 2.62709 R6 2.64725 -0.00851 -0.00886 -0.00151 -0.01042 2.63683 R7 2.62016 0.00389 0.00568 -0.00053 0.00516 2.62532 R8 2.03612 0.00385 0.01171 -0.00013 0.01158 2.04770 R9 2.64818 -0.00530 -0.00933 0.00024 -0.00902 2.63916 R10 2.03768 0.00176 0.00452 -0.00003 0.00449 2.04217 R11 2.63048 0.00368 0.01349 0.00134 0.01486 2.64534 R12 5.44301 -0.00048 -0.01099 0.00127 -0.00968 5.43333 R13 2.59360 -0.00982 -0.03115 -0.00084 -0.03199 2.56161 R14 2.61245 0.00041 0.00096 0.00169 0.00263 2.61508 R15 3.56466 0.00415 0.04656 0.00024 0.04676 3.61142 R16 2.03034 0.00596 0.01517 0.00042 0.01559 2.04593 R17 5.27998 0.00817 0.11344 0.00264 0.11609 5.39607 R18 2.67937 0.00104 0.00648 0.00037 0.00686 2.68623 R19 2.05771 -0.00046 -0.00250 -0.00003 -0.00253 2.05518 R20 2.06953 -0.00070 -0.00250 -0.00011 -0.00261 2.06692 R21 2.06937 -0.00043 -0.00210 -0.00009 -0.00219 2.06718 R22 2.54143 0.00521 0.02458 -0.00041 0.02417 2.56560 R23 2.28045 -0.00174 -0.00994 0.00014 -0.00980 2.27064 R24 1.83803 -0.00198 -0.00436 -0.00004 -0.00440 1.83362 A1 2.05490 -0.01168 -0.05698 0.00062 -0.05641 1.99849 A2 1.87695 0.00804 0.06690 -0.00081 0.06615 1.94311 A3 1.90279 0.00286 0.03507 -0.00106 0.03398 1.93677 A4 1.89119 0.00110 -0.00974 0.00209 -0.00770 1.88348 A5 1.82752 0.00469 0.02337 -0.00206 0.02124 1.84876 A6 1.90710 -0.00532 -0.06409 0.00136 -0.06268 1.84441 A7 2.08397 0.00876 0.03534 0.00143 0.03728 2.12125 A8 2.13005 -0.00698 -0.02823 -0.00209 -0.02981 2.10024 A9 2.05899 -0.00157 0.00247 -0.00001 0.00268 2.06167 A10 2.11637 0.00151 -0.00003 -0.00003 -0.00015 2.11623 A11 2.08706 -0.00049 0.00524 -0.00015 0.00517 2.09223 A12 2.07932 -0.00102 -0.00481 0.00012 -0.00462 2.07470 A13 2.10346 -0.00064 0.00149 0.00056 0.00210 2.10556 A14 2.04598 0.00502 0.03637 -0.00137 0.03505 2.08103 A15 2.13160 -0.00427 -0.03580 0.00074 -0.03501 2.09659 A16 2.06188 -0.00234 -0.00127 -0.00045 -0.00167 2.06022 A17 2.64901 0.00060 0.02680 -0.00056 0.02633 2.67533 A18 2.17326 0.00033 0.00000 -0.00082 -0.00075 2.17251 A19 2.04523 0.00221 0.00394 0.00126 0.00522 2.05045 A20 1.45909 -0.00086 -0.02514 0.00132 -0.02378 1.43531 A21 2.11387 0.00251 -0.00182 -0.00062 -0.00245 2.11142 A22 2.10911 0.00070 0.00169 0.00049 0.00215 2.11125 A23 2.17366 -0.00656 -0.07241 -0.00204 -0.07427 2.09939 A24 2.75687 -0.00059 -0.02211 -0.00012 -0.02223 2.73464 A25 1.99624 0.00608 0.07471 0.00145 0.07630 2.07254 A26 1.35001 0.00725 0.09704 0.00205 0.09914 1.44916 A27 0.87920 0.00078 -0.00635 0.00004 -0.00631 0.87289 A28 2.05027 0.00337 0.01854 0.00010 0.01864 2.06890 A29 1.84747 -0.00010 -0.00409 0.00012 -0.00397 1.84351 A30 1.95672 -0.00208 -0.01365 -0.00030 -0.01395 1.94277 A31 1.95455 -0.00140 -0.01100 -0.00027 -0.01126 1.94329 A32 1.90095 0.00107 0.00875 0.00025 0.00900 1.90995 A33 1.89769 0.00125 0.01128 0.00019 0.01146 1.90915 A34 1.90435 0.00138 0.00931 0.00004 0.00935 1.91370 A35 1.97430 -0.00837 -0.04262 0.00069 -0.04193 1.93237 A36 2.17602 0.00615 0.03658 -0.00068 0.03590 2.21191 A37 2.13253 0.00222 0.00611 -0.00002 0.00609 2.13862 A38 1.86011 0.00010 0.00404 0.00009 0.00412 1.86423 D1 1.28827 -0.00075 0.11567 -0.05616 0.05952 1.34779 D2 -2.00922 0.00074 0.28417 -0.06124 0.22287 -1.78635 D3 -2.85441 -0.00096 0.11486 -0.05359 0.06137 -2.79304 D4 0.13129 0.00054 0.28336 -0.05867 0.22472 0.35601 D5 -0.78858 -0.00120 0.09772 -0.05301 0.04470 -0.74388 D6 2.19711 0.00029 0.26621 -0.05809 0.20805 2.40517 D7 2.83704 0.00124 0.10628 -0.05137 0.05486 2.89190 D8 -0.33192 0.00075 0.10921 -0.05189 0.05726 -0.27466 D9 0.70379 -0.00201 0.06626 -0.05247 0.01383 0.71762 D10 -2.46518 -0.00249 0.06919 -0.05300 0.01624 -2.44894 D11 -1.32995 0.00125 0.13271 -0.05396 0.07877 -1.25118 D12 1.78428 0.00076 0.13565 -0.05448 0.08117 1.86545 D13 2.93336 0.00236 0.22536 -0.00597 0.21932 -3.13051 D14 -0.24009 0.00248 0.25100 -0.00827 0.24265 0.00256 D15 -0.05866 0.00146 0.06333 -0.00090 0.06244 0.00378 D16 3.05108 0.00158 0.08897 -0.00320 0.08577 3.13685 D17 -2.98574 -0.00186 -0.17294 0.00535 -0.16773 3.12972 D18 0.25956 -0.00482 -0.27648 0.00646 -0.27015 -0.01060 D19 -3.01139 -0.00212 -0.14224 0.00390 -0.13831 3.13349 D20 0.00210 0.00051 -0.00713 0.00046 -0.00676 -0.00467 D21 -3.03580 -0.00245 -0.11067 0.00158 -0.10919 3.13820 D22 -0.02356 0.00025 0.02357 -0.00099 0.02266 -0.00090 D23 0.06101 -0.00180 -0.06042 0.00068 -0.05966 0.00134 D24 3.13368 -0.00018 0.00762 -0.00033 0.00718 3.14086 D25 -3.04887 -0.00193 -0.08598 0.00297 -0.08294 -3.13181 D26 0.02380 -0.00031 -0.01793 0.00197 -0.01610 0.00771 D27 -0.00547 0.00012 0.00004 0.00002 -0.00006 -0.00553 D28 0.00811 0.00115 -0.02501 0.00141 -0.02350 -0.01539 D29 3.05309 0.00319 0.08772 -0.00009 0.08757 3.14065 D30 -3.07469 -0.00196 -0.07133 0.00116 -0.07034 3.13816 D31 -3.06110 -0.00093 -0.09637 0.00255 -0.09378 3.12830 D32 -0.01613 0.00110 0.01636 0.00105 0.01729 0.00116 D33 -0.05087 0.00184 0.05594 -0.00042 0.05553 0.00466 D34 -3.11557 -0.00093 -0.02529 -0.00023 -0.02564 -3.14120 D35 -0.04322 -0.00004 0.05862 -0.00181 0.05666 0.01344 D36 -3.10474 -0.00173 -0.03487 -0.00053 -0.03543 -3.14018 D37 0.01077 -0.00112 -0.02809 0.00027 -0.02789 -0.01712 D38 3.07005 0.00173 0.05886 0.00010 0.05899 3.12904 D39 3.10644 -0.00011 0.02503 -0.00048 0.02459 3.13103 D40 0.05312 -0.00214 -0.05294 0.00019 -0.05267 0.00045 D41 3.10096 -0.00015 0.04101 -0.00101 0.03982 3.14078 D42 0.05646 -0.00086 -0.06195 0.00170 -0.06036 -0.00391 D43 3.08894 0.00110 0.05156 -0.00056 0.05092 3.13986 D44 -3.11141 -0.00002 -0.02080 0.00092 -0.01988 -3.13128 D45 -1.04095 0.00009 -0.02010 0.00114 -0.01897 -1.05992 D46 1.10643 -0.00070 -0.02598 0.00076 -0.02522 1.08122 D47 3.08260 0.00013 0.02856 -0.00488 0.02369 3.10629 D48 -0.03240 0.00053 0.02519 -0.00435 0.02083 -0.01157 Item Value Threshold Converged? Maximum Force 0.011683 0.000450 NO RMS Force 0.003386 0.000300 NO Maximum Displacement 0.694006 0.001800 NO RMS Displacement 0.150616 0.001200 NO Predicted change in Energy=-2.602154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118804 0.020942 -0.016121 2 6 0 -0.065160 0.041248 1.488858 3 6 0 1.134628 -0.104727 2.175771 4 6 0 1.175501 -0.098134 3.564414 5 6 0 0.004663 0.054689 4.310220 6 6 0 -1.201992 0.206750 3.617072 7 6 0 -1.234375 0.200180 2.233624 8 1 0 -2.187632 0.319905 1.734508 9 35 0 -2.831992 0.432100 4.588955 10 8 0 -0.045611 0.071345 5.664732 11 6 0 1.164508 -0.096723 6.391369 12 1 0 0.883249 -0.060052 7.441286 13 1 0 1.628736 -1.062607 6.172537 14 1 0 1.872836 0.708810 6.176866 15 1 0 2.126097 -0.214860 4.065003 16 1 0 2.059186 -0.234436 1.625727 17 6 0 -0.014908 -1.363317 -0.631390 18 8 0 -0.380868 -1.336604 -1.938522 19 1 0 -0.262938 -2.236608 -2.281437 20 8 0 0.359371 -2.366154 -0.085489 21 1 0 -1.034219 0.485422 -0.387095 22 1 0 0.703905 0.603450 -0.445722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506072 0.000000 3 C 2.528097 1.390198 0.000000 4 C 3.809151 2.422106 1.389260 0.000000 5 C 4.328234 2.822258 2.420353 1.396583 0.000000 6 C 3.795775 2.418485 2.762998 2.397541 1.399855 7 C 2.517534 1.395349 2.389245 2.769024 2.422527 8 H 2.726561 2.154735 3.378230 3.851490 3.392756 9 Br 5.360706 4.173575 4.673940 4.170232 2.875195 10 O 5.681548 4.176028 3.687386 2.435401 1.355547 11 C 6.535798 5.056256 4.215711 2.826977 2.387330 12 H 7.524864 6.028361 5.271701 3.888059 3.254021 13 H 6.521308 5.101434 4.139542 2.817434 2.711860 14 H 6.541626 5.116530 4.149163 2.821762 2.720718 15 H 4.663770 3.391713 2.136431 1.080670 2.152503 16 H 2.739438 2.146527 1.083596 2.134943 3.392810 17 C 1.518395 2.543773 3.284149 4.541204 5.141074 18 O 2.367961 3.707437 4.554301 5.851359 6.413355 19 H 3.201401 4.409407 5.134668 6.388752 6.983667 20 O 2.435506 2.907641 3.290648 4.373988 5.030761 21 H 1.091489 2.157676 3.408879 4.564846 4.830070 22 H 1.095775 2.156417 2.749412 4.098269 4.838292 6 7 8 9 10 6 C 0.000000 7 C 1.383842 0.000000 8 H 2.127988 1.082659 0.000000 9 Br 1.911083 2.855478 2.928422 0.000000 10 O 2.355518 3.633492 4.482934 3.008548 0.000000 11 C 3.659118 4.809327 5.752979 4.415921 1.421490 12 H 4.363946 5.627770 6.491686 4.709673 2.009027 13 H 4.019290 5.030613 6.014325 4.963867 2.084982 14 H 4.032267 5.046050 6.031019 4.973272 2.085445 15 H 3.384461 3.849543 4.932082 5.027497 2.712446 16 H 3.846476 3.377273 4.284225 5.757483 4.564782 17 C 4.682276 3.484240 3.626492 6.197700 6.457581 18 O 5.824157 4.527360 4.415832 7.193350 7.739780 19 H 6.453234 5.221820 5.134981 7.805404 8.277408 20 O 4.771440 3.808462 4.124867 6.313909 6.258630 21 H 4.017357 2.643784 2.420528 5.291115 6.146008 22 H 4.505120 3.331434 3.632463 6.154665 6.179204 11 12 13 14 15 11 C 0.000000 12 H 1.087556 0.000000 13 H 1.093768 1.780615 0.000000 14 H 1.093902 1.780222 1.788161 0.000000 15 H 2.520037 3.601100 2.325455 2.318895 0.000000 16 H 4.850851 5.935820 4.641620 4.651592 2.440272 17 C 7.232871 8.226377 7.006098 7.362719 5.287624 18 O 8.562276 9.550308 8.360793 8.667319 6.601931 19 H 9.046230 10.029082 8.742219 9.207601 7.076175 20 O 6.910010 7.889543 6.517162 7.138842 4.997596 21 H 7.149885 8.078228 7.246826 7.182371 5.504468 22 H 6.888266 7.916899 6.887119 6.725784 4.799886 16 17 18 19 20 16 H 0.000000 17 C 3.266621 0.000000 18 O 4.457859 1.357658 0.000000 19 H 4.966577 1.883298 0.970312 0.000000 20 O 3.218983 1.201572 2.245364 2.286098 0.000000 21 H 3.760160 2.125208 2.480640 3.404828 3.188188 22 H 2.613377 2.102222 2.677498 3.517182 3.011149 21 22 21 H 0.000000 22 H 1.743113 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.835467 -0.214624 -0.880709 2 6 0 1.423633 0.234808 -0.610548 3 6 0 1.090302 1.582655 -0.540916 4 6 0 -0.211541 1.990514 -0.278432 5 6 0 -1.224472 1.050817 -0.075003 6 6 0 -0.888300 -0.305972 -0.150556 7 6 0 0.410620 -0.704327 -0.413501 8 1 0 0.630570 -1.763244 -0.463167 9 35 0 -2.238809 -1.633327 0.107306 10 8 0 -2.517779 1.361204 0.186768 11 6 0 -2.880949 2.732089 0.283817 12 1 0 -3.945605 2.738070 0.505741 13 1 0 -2.338030 3.230935 1.091727 14 1 0 -2.703495 3.258614 -0.658469 15 1 0 -0.434211 3.046926 -0.230905 16 1 0 1.855623 2.336095 -0.685116 17 6 0 3.767007 -0.117152 0.314388 18 8 0 4.908200 -0.818267 0.092240 19 1 0 5.471749 -0.691489 0.871885 20 8 0 3.576322 0.503444 1.325464 21 1 0 2.861960 -1.243528 -1.244034 22 1 0 3.295190 0.390172 -1.670392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9241241 0.3035570 0.2416425 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1050.0052031370 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 2.05D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 8.82D-07 NBFU= 430 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009115 -0.001114 0.003583 Ang= 1.13 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999922 -0.010713 0.004350 -0.004629 Ang= -1.43 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37511404 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030120 0.000064343 -0.000123095 2 6 -0.000379200 0.000029890 -0.000010162 3 6 0.000087866 0.000015827 -0.000052788 4 6 -0.000201053 -0.000066150 0.000168974 5 6 0.000145182 0.000094953 0.000417559 6 6 0.000275056 0.000033282 -0.000269007 7 6 0.000195364 -0.000164116 0.000032156 8 1 0.000005988 -0.000007339 -0.000334456 9 35 -0.000214337 0.000024649 0.000209954 10 8 0.000147358 0.000006319 -0.000344357 11 6 0.000107231 -0.000009365 0.000210764 12 1 -0.000021470 -0.000002954 -0.000023804 13 1 -0.000040722 0.000016171 -0.000006123 14 1 -0.000039422 -0.000005905 -0.000018794 15 1 -0.000002332 -0.000045248 0.000070554 16 1 0.000060015 -0.000045909 -0.000006404 17 6 -0.000035034 -0.000000995 -0.000013980 18 8 0.000030515 0.000012410 0.000055277 19 1 -0.000011598 0.000022044 0.000014576 20 8 0.000034429 -0.000032945 0.000006706 21 1 -0.000007487 -0.000012451 -0.000055816 22 1 -0.000106228 0.000073488 0.000072265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417559 RMS 0.000130233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357546 RMS 0.000090519 Search for a local minimum. Step number 22 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 19 22 DE= -4.19D-05 DEPred=-2.60D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 2.2614D-01 6.5412D-01 Trust test= 1.61D+00 RLast= 2.18D-01 DXMaxT set to 2.26D-01 ITU= 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00562 0.01336 0.01432 0.01576 Eigenvalues --- 0.01693 0.01805 0.01952 0.02147 0.02162 Eigenvalues --- 0.02183 0.02233 0.02323 0.03023 0.04509 Eigenvalues --- 0.05243 0.06396 0.07117 0.09917 0.10099 Eigenvalues --- 0.10474 0.10696 0.12534 0.13939 0.15414 Eigenvalues --- 0.16003 0.16006 0.16019 0.16062 0.16260 Eigenvalues --- 0.19727 0.22593 0.23118 0.23712 0.24325 Eigenvalues --- 0.25001 0.25797 0.26008 0.30636 0.32034 Eigenvalues --- 0.33450 0.34129 0.34267 0.34313 0.34655 Eigenvalues --- 0.35060 0.35285 0.35514 0.36142 0.39249 Eigenvalues --- 0.42370 0.43712 0.46008 0.46853 0.47344 Eigenvalues --- 0.52358 0.53369 0.53936 0.72482 1.03645 RFO step: Lambda=-2.60467993D-05 EMin= 2.99036417D-04 Quartic linear search produced a step of 0.65722. Iteration 1 RMS(Cart)= 0.06240790 RMS(Int)= 0.00326581 Iteration 2 RMS(Cart)= 0.00378494 RMS(Int)= 0.00001273 Iteration 3 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000640 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84606 0.00005 0.00070 0.00072 0.00142 2.84748 R2 2.86935 -0.00002 -0.00022 0.00020 -0.00002 2.86933 R3 2.06262 0.00002 -0.00058 -0.00088 -0.00146 2.06115 R4 2.07071 -0.00007 0.00063 0.00058 0.00122 2.07193 R5 2.62709 0.00026 0.00061 0.00079 0.00140 2.62849 R6 2.63683 -0.00035 -0.00077 -0.00051 -0.00128 2.63555 R7 2.62532 0.00025 -0.00051 -0.00000 -0.00051 2.62481 R8 2.04770 0.00006 -0.00043 -0.00030 -0.00072 2.04698 R9 2.63916 -0.00019 0.00047 0.00007 0.00054 2.63970 R10 2.04217 0.00004 -0.00015 0.00014 -0.00001 2.04216 R11 2.64534 0.00013 0.00051 -0.00066 -0.00016 2.64518 R12 5.43333 0.00002 0.00118 0.00021 0.00138 5.43472 R13 2.56161 -0.00019 0.00036 -0.00053 -0.00017 2.56144 R14 2.61508 0.00003 0.00107 0.00028 0.00135 2.61644 R15 3.61142 0.00017 -0.00122 0.00143 0.00021 3.61163 R16 2.04593 0.00015 -0.00017 0.00022 0.00006 2.04598 R17 5.39607 0.00014 -0.00157 0.00173 0.00017 5.39624 R18 2.68623 0.00009 0.00006 0.00014 0.00020 2.68643 R19 2.05518 -0.00002 0.00006 -0.00007 -0.00001 2.05517 R20 2.06692 -0.00003 -0.00000 -0.00007 -0.00007 2.06685 R21 2.06718 -0.00003 0.00000 -0.00006 -0.00006 2.06712 R22 2.56560 -0.00007 -0.00098 -0.00021 -0.00120 2.56440 R23 2.27064 0.00004 0.00038 0.00011 0.00049 2.27113 R24 1.83362 -0.00003 0.00010 0.00008 0.00018 1.83380 A1 1.99849 -0.00004 0.00203 0.00047 0.00250 2.00099 A2 1.94311 0.00005 -0.00244 -0.00006 -0.00251 1.94059 A3 1.93677 -0.00005 -0.00174 -0.00066 -0.00240 1.93437 A4 1.88348 -0.00001 0.00162 0.00280 0.00443 1.88791 A5 1.84876 0.00008 -0.00208 -0.00252 -0.00460 1.84416 A6 1.84441 -0.00004 0.00279 -0.00013 0.00267 1.84708 A7 2.12125 0.00016 0.00024 0.00179 0.00200 2.12325 A8 2.10024 -0.00012 -0.00022 -0.00167 -0.00192 2.09832 A9 2.06167 -0.00005 0.00007 -0.00011 -0.00006 2.06161 A10 2.11623 0.00001 -0.00008 -0.00056 -0.00064 2.11559 A11 2.09223 0.00002 -0.00020 0.00042 0.00021 2.09243 A12 2.07470 -0.00003 0.00027 0.00014 0.00040 2.07510 A13 2.10556 0.00001 0.00036 0.00067 0.00103 2.10659 A14 2.08103 0.00006 -0.00193 0.00040 -0.00153 2.07950 A15 2.09659 -0.00007 0.00157 -0.00107 0.00049 2.09708 A16 2.06022 -0.00015 -0.00022 -0.00045 -0.00067 2.05955 A17 2.67533 -0.00006 -0.00110 -0.00004 -0.00114 2.67419 A18 2.17251 0.00006 -0.00050 0.00009 -0.00041 2.17209 A19 2.05045 0.00009 0.00073 0.00036 0.00109 2.05154 A20 1.43531 -0.00001 0.00162 -0.00004 0.00157 1.43688 A21 2.11142 0.00018 -0.00036 0.00023 -0.00013 2.11129 A22 2.11125 -0.00000 0.00025 0.00022 0.00047 2.11172 A23 2.09939 -0.00021 0.00089 -0.00128 -0.00040 2.09899 A24 2.73464 0.00002 0.00057 0.00022 0.00079 2.73543 A25 2.07254 0.00021 -0.00113 0.00107 -0.00007 2.07247 A26 1.44916 0.00019 -0.00145 0.00106 -0.00039 1.44876 A27 0.87289 0.00006 0.00021 -0.00017 0.00004 0.87293 A28 2.06890 0.00036 -0.00047 0.00056 0.00008 2.06898 A29 1.84351 -0.00003 0.00020 -0.00031 -0.00011 1.84339 A30 1.94277 -0.00003 0.00020 -0.00017 0.00003 1.94280 A31 1.94329 -0.00004 0.00014 -0.00022 -0.00008 1.94321 A32 1.90995 0.00002 -0.00009 0.00018 0.00009 1.91004 A33 1.90915 0.00003 -0.00021 0.00029 0.00008 1.90923 A34 1.91370 0.00004 -0.00025 0.00023 -0.00001 1.91369 A35 1.93237 -0.00006 0.00170 0.00042 0.00211 1.93448 A36 2.21191 0.00004 -0.00151 -0.00026 -0.00178 2.21013 A37 2.13862 0.00002 -0.00019 -0.00027 -0.00046 2.13816 A38 1.86423 -0.00001 -0.00006 0.00024 0.00018 1.86441 D1 1.34779 -0.00002 -0.04028 -0.06095 -0.10122 1.24657 D2 -1.78635 -0.00005 -0.04857 -0.06218 -0.11074 -1.89709 D3 -2.79304 -0.00002 -0.03851 -0.05689 -0.09540 -2.88845 D4 0.35601 -0.00005 -0.04680 -0.05812 -0.10492 0.25109 D5 -0.74388 -0.00006 -0.03769 -0.05750 -0.09519 -0.83908 D6 2.40517 -0.00009 -0.04598 -0.05873 -0.10471 2.30046 D7 2.89190 0.00002 -0.03689 -0.05266 -0.08954 2.80236 D8 -0.27466 0.00001 -0.03732 -0.05754 -0.09486 -0.36952 D9 0.71762 -0.00001 -0.03639 -0.05509 -0.09149 0.62613 D10 -2.44894 -0.00002 -0.03682 -0.05998 -0.09681 -2.54575 D11 -1.25118 -0.00001 -0.03932 -0.05501 -0.09433 -1.34551 D12 1.86545 -0.00002 -0.03975 -0.05990 -0.09965 1.76580 D13 -3.13051 -0.00003 -0.01054 -0.00075 -0.01130 3.14137 D14 0.00256 -0.00005 -0.01280 -0.00213 -0.01494 -0.01238 D15 0.00378 -0.00001 -0.00243 0.00044 -0.00199 0.00180 D16 3.13685 -0.00002 -0.00469 -0.00093 -0.00562 3.13123 D17 3.12972 0.00006 0.00846 0.00236 0.01082 3.14054 D18 -0.01060 0.00002 0.01221 -0.00081 0.01140 0.00080 D19 3.13349 0.00006 0.00673 0.00212 0.00884 -3.14085 D20 -0.00467 0.00003 0.00045 0.00117 0.00163 -0.00304 D21 3.13820 -0.00000 0.00420 -0.00201 0.00220 3.14041 D22 -0.00090 0.00003 -0.00129 0.00093 -0.00035 -0.00125 D23 0.00134 -0.00002 0.00226 -0.00143 0.00083 0.00217 D24 3.14086 -0.00001 -0.00051 -0.00057 -0.00108 3.13977 D25 -3.13181 -0.00000 0.00450 -0.00007 0.00443 -3.12738 D26 0.00771 0.00000 0.00173 0.00078 0.00252 0.01022 D27 -0.00553 0.00002 -0.00007 0.00078 0.00073 -0.00481 D28 -0.01539 0.00005 0.00172 0.00229 0.00400 -0.01139 D29 3.14065 0.00003 -0.00266 0.00161 -0.00104 3.13961 D30 3.13816 0.00001 0.00273 -0.00008 0.00266 3.14082 D31 3.12830 0.00004 0.00451 0.00142 0.00593 3.13423 D32 0.00116 0.00002 0.00013 0.00075 0.00089 0.00205 D33 0.00466 0.00001 -0.00190 0.00082 -0.00108 0.00358 D34 -3.14120 -0.00000 0.00051 0.00004 0.00056 -3.14064 D35 0.01344 -0.00003 -0.00300 -0.00122 -0.00421 0.00923 D36 -3.14018 -0.00001 0.00064 -0.00066 -0.00002 -3.14019 D37 -0.01712 -0.00000 0.00095 -0.00053 0.00043 -0.01669 D38 3.12904 0.00001 -0.00163 0.00030 -0.00133 3.12771 D39 3.13103 -0.00001 -0.00102 -0.00083 -0.00185 3.12917 D40 0.00045 -0.00003 0.00172 -0.00182 -0.00010 0.00034 D41 3.14078 0.00000 -0.00197 0.00130 -0.00067 3.14011 D42 -0.00391 -0.00002 0.00285 -0.00073 0.00212 -0.00179 D43 3.13986 0.00001 -0.00193 0.00182 -0.00010 3.13975 D44 -3.13128 0.00000 0.00121 -0.00009 0.00112 -3.13016 D45 -1.05992 -0.00001 0.00133 -0.00015 0.00118 -1.05873 D46 1.08122 -0.00001 0.00126 -0.00013 0.00113 1.08235 D47 3.10629 0.00000 -0.00403 -0.00583 -0.00987 3.09642 D48 -0.01157 0.00001 -0.00360 -0.00119 -0.00478 -0.01635 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.442492 0.001800 NO RMS Displacement 0.062952 0.001200 NO Predicted change in Energy=-1.810161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151085 0.017931 -0.014157 2 6 0 -0.087382 0.033275 1.491240 3 6 0 1.112366 -0.141860 2.172883 4 6 0 1.160616 -0.125819 3.560941 5 6 0 -0.001111 0.065082 4.312734 6 6 0 -1.206984 0.244451 3.624942 7 6 0 -1.246998 0.228691 2.241051 8 1 0 -2.199535 0.369720 1.746080 9 35 0 -2.826291 0.518273 4.602455 10 8 0 -0.042105 0.092008 5.667304 11 6 0 1.167583 -0.105020 6.387562 12 1 0 0.893888 -0.054759 7.438907 13 1 0 1.603922 -1.084385 6.171472 14 1 0 1.896214 0.679644 6.164049 15 1 0 2.110663 -0.266995 4.056238 16 1 0 2.028873 -0.305437 1.619158 17 6 0 0.055197 -1.348729 -0.642789 18 8 0 -0.424995 -1.373826 -1.911766 19 1 0 -0.227081 -2.253869 -2.269593 20 8 0 0.593528 -2.296798 -0.137058 21 1 0 -1.100611 0.417376 -0.372635 22 1 0 0.625508 0.661667 -0.443854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506822 0.000000 3 C 2.530808 1.390937 0.000000 4 C 3.810846 2.422080 1.388989 0.000000 5 C 4.329746 2.822993 2.421079 1.396870 0.000000 6 C 3.795955 2.418840 2.763529 2.397232 1.399771 7 C 2.516229 1.394673 2.389258 2.768463 2.422988 8 H 2.723663 2.153910 3.378249 3.850960 3.393168 9 Br 5.359120 4.173309 4.674571 4.170735 2.875928 10 O 5.682989 4.176722 3.687611 2.435313 1.355457 11 C 6.537278 5.056484 4.215201 2.826705 2.387402 12 H 7.526315 6.028713 5.271274 3.887777 3.253973 13 H 6.523585 5.100416 4.137474 2.816068 2.711515 14 H 6.542135 5.117382 4.149542 2.822419 2.721194 15 H 4.665276 3.391280 2.135248 1.080667 2.153058 16 H 2.743082 2.147003 1.083214 2.134633 3.393151 17 C 1.518384 2.546438 3.240702 4.515397 5.153567 18 O 2.369163 3.697886 4.534928 5.832856 6.402698 19 H 3.202162 4.403908 5.098067 6.359987 6.982523 20 O 2.434650 2.923052 3.201371 4.325499 5.072744 21 H 1.090716 2.155967 3.419017 4.569598 4.825526 22 H 1.096418 2.155847 2.780288 4.116413 4.834635 6 7 8 9 10 6 C 0.000000 7 C 1.384559 0.000000 8 H 2.128608 1.082688 0.000000 9 Br 1.911195 2.855565 2.928100 0.000000 10 O 2.356146 3.634509 4.484153 3.011195 0.000000 11 C 3.659613 4.809897 5.753800 4.418838 1.421597 12 H 4.364575 5.628627 6.492898 4.713126 2.009030 13 H 4.018931 5.029922 6.013718 4.965593 2.085064 14 H 4.033149 5.047084 6.032385 4.976612 2.085462 15 H 3.384431 3.848960 4.931536 5.028769 2.712716 16 H 3.846598 3.376888 4.283851 5.757706 4.564471 17 C 4.727035 3.535605 3.707234 6.269072 6.473211 18 O 5.821122 4.526548 4.423662 7.195925 7.729008 19 H 6.476678 5.248738 5.186466 7.852751 8.278386 20 O 4.883896 3.926963 4.296246 6.487124 6.308807 21 H 4.002729 2.624574 2.387229 5.266847 6.140616 22 H 4.481874 3.301888 3.586351 6.115612 6.173853 11 12 13 14 15 11 C 0.000000 12 H 1.087549 0.000000 13 H 1.093729 1.780637 0.000000 14 H 1.093873 1.780243 1.788096 0.000000 15 H 2.520061 3.601115 2.323602 2.320557 0.000000 16 H 4.849707 5.934687 4.637985 4.652314 2.438756 17 C 7.225652 8.227489 6.993038 7.337349 5.241750 18 O 8.545467 9.534908 8.339006 8.650060 6.578123 19 H 9.028232 10.017366 8.716183 9.178246 7.030566 20 O 6.906815 7.906466 6.502953 7.089440 4.899544 21 H 7.149676 8.075960 7.238447 7.195692 5.513217 22 H 6.895643 7.919798 6.911478 6.728997 4.828968 16 17 18 19 20 16 H 0.000000 17 C 3.178090 0.000000 18 O 4.430614 1.357025 0.000000 19 H 4.899806 1.882936 0.970405 0.000000 20 O 3.018283 1.201831 2.244739 2.285377 0.000000 21 H 3.779334 2.127911 2.456376 3.390730 3.208168 22 H 2.675956 2.099172 2.720580 3.544091 2.974502 21 22 21 H 0.000000 22 H 1.744774 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822293 -0.320637 -0.856895 2 6 0 1.422441 0.167923 -0.588126 3 6 0 1.120742 1.524643 -0.533396 4 6 0 -0.173038 1.964913 -0.285228 5 6 0 -1.210116 1.051790 -0.080475 6 6 0 -0.905193 -0.313102 -0.139212 7 6 0 0.386632 -0.744421 -0.388527 8 1 0 0.582337 -1.808657 -0.424772 9 35 0 -2.286636 -1.607134 0.124910 10 8 0 -2.497071 1.396375 0.169067 11 6 0 -2.827165 2.776726 0.250339 12 1 0 -3.892619 2.810806 0.465763 13 1 0 -2.276875 3.270288 1.056452 14 1 0 -2.631414 3.289175 -0.696042 15 1 0 -0.369624 3.026905 -0.248264 16 1 0 1.905169 2.258161 -0.674738 17 6 0 3.798102 -0.106774 0.286586 18 8 0 4.876401 -0.920821 0.159644 19 1 0 5.476687 -0.708030 0.891807 20 8 0 3.688839 0.685251 1.183892 21 1 0 2.827270 -1.380473 -1.114549 22 1 0 3.257785 0.198726 -1.718719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9313008 0.3010941 0.2389794 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1049.0496931458 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 2.01D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 8.78D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999900 0.012698 -0.001371 0.006054 Ang= 1.62 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37513276 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070897 -0.000145607 -0.000148350 2 6 0.000184695 0.000185429 -0.000034785 3 6 0.000091714 0.000003656 -0.000118271 4 6 -0.000153138 -0.000182599 -0.000015272 5 6 -0.000003505 0.000074548 0.000172656 6 6 0.000406323 -0.000036876 -0.000310725 7 6 -0.000136120 -0.000220168 0.000379706 8 1 0.000015628 0.000057697 -0.000274296 9 35 -0.000158656 0.000037788 0.000259498 10 8 0.000026958 0.000023673 -0.000263848 11 6 0.000061222 0.000021939 0.000180398 12 1 -0.000018532 -0.000000455 -0.000018648 13 1 -0.000038550 0.000003511 0.000001043 14 1 -0.000027497 -0.000004807 -0.000017176 15 1 -0.000031301 -0.000013988 0.000162404 16 1 0.000024145 0.000058289 0.000004060 17 6 -0.000152283 0.000032531 0.000121477 18 8 0.000072773 0.000082349 -0.000038653 19 1 -0.000031005 -0.000006745 0.000024231 20 8 0.000088004 -0.000092028 0.000027278 21 1 0.000011224 0.000054213 -0.000138876 22 1 -0.000161201 0.000067649 0.000046150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406323 RMS 0.000131907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371770 RMS 0.000088055 Search for a local minimum. Step number 23 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 19 22 23 DE= -1.87D-05 DEPred=-1.81D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 3.8033D-01 1.0275D+00 Trust test= 1.03D+00 RLast= 3.42D-01 DXMaxT set to 3.80D-01 ITU= 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00033 0.00537 0.01343 0.01432 0.01535 Eigenvalues --- 0.01671 0.01805 0.01952 0.02151 0.02160 Eigenvalues --- 0.02184 0.02231 0.02379 0.03017 0.04492 Eigenvalues --- 0.05221 0.06427 0.07116 0.09914 0.10110 Eigenvalues --- 0.10355 0.10697 0.12507 0.13963 0.15553 Eigenvalues --- 0.16002 0.16005 0.16021 0.16063 0.16298 Eigenvalues --- 0.19754 0.22602 0.23142 0.23704 0.24529 Eigenvalues --- 0.24979 0.25693 0.25999 0.30650 0.32029 Eigenvalues --- 0.33540 0.34133 0.34273 0.34313 0.34681 Eigenvalues --- 0.35064 0.35407 0.35501 0.36150 0.39846 Eigenvalues --- 0.42356 0.43745 0.46059 0.46837 0.47340 Eigenvalues --- 0.52354 0.53349 0.53578 0.72086 1.03633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 RFO step: Lambda=-4.30796899D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90172 0.09828 Iteration 1 RMS(Cart)= 0.00575505 RMS(Int)= 0.00003212 Iteration 2 RMS(Cart)= 0.00003664 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84748 0.00012 -0.00014 0.00021 0.00007 2.84755 R2 2.86933 -0.00007 0.00000 -0.00015 -0.00015 2.86918 R3 2.06115 0.00006 0.00014 0.00013 0.00027 2.06143 R4 2.07193 -0.00009 -0.00012 -0.00018 -0.00030 2.07163 R5 2.62849 0.00014 -0.00014 0.00019 0.00005 2.62854 R6 2.63555 0.00003 0.00013 0.00011 0.00024 2.63579 R7 2.62481 0.00022 0.00005 0.00028 0.00033 2.62514 R8 2.04698 0.00001 0.00007 -0.00001 0.00006 2.04704 R9 2.63970 -0.00009 -0.00005 -0.00011 -0.00016 2.63954 R10 2.04216 0.00005 0.00000 0.00011 0.00011 2.04228 R11 2.64518 -0.00006 0.00002 -0.00003 -0.00002 2.64517 R12 5.43472 -0.00008 -0.00014 -0.00010 -0.00024 5.43448 R13 2.56144 -0.00012 0.00002 -0.00044 -0.00042 2.56102 R14 2.61644 -0.00017 -0.00013 -0.00022 -0.00035 2.61609 R15 3.61163 0.00024 -0.00002 0.00100 0.00098 3.61261 R16 2.04598 0.00012 -0.00001 0.00017 0.00016 2.04615 R17 5.39624 0.00011 -0.00002 0.00135 0.00133 5.39757 R18 2.68643 0.00005 -0.00002 0.00011 0.00009 2.68652 R19 2.05517 -0.00001 0.00000 -0.00005 -0.00005 2.05512 R20 2.06685 -0.00002 0.00001 -0.00004 -0.00003 2.06681 R21 2.06712 -0.00002 0.00001 -0.00004 -0.00004 2.06708 R22 2.56440 -0.00000 0.00012 0.00004 0.00016 2.56456 R23 2.27113 0.00012 -0.00005 0.00004 -0.00001 2.27112 R24 1.83380 -0.00001 -0.00002 -0.00001 -0.00003 1.83377 A1 2.00099 -0.00013 -0.00025 -0.00018 -0.00042 2.00056 A2 1.94059 0.00014 0.00025 0.00059 0.00084 1.94143 A3 1.93437 -0.00003 0.00024 -0.00027 -0.00003 1.93434 A4 1.88791 -0.00002 -0.00044 -0.00014 -0.00057 1.88734 A5 1.84416 0.00013 0.00045 0.00062 0.00107 1.84523 A6 1.84708 -0.00010 -0.00026 -0.00068 -0.00094 1.84614 A7 2.12325 0.00021 -0.00020 0.00053 0.00033 2.12359 A8 2.09832 -0.00018 0.00019 -0.00057 -0.00038 2.09794 A9 2.06161 -0.00003 0.00001 0.00004 0.00004 2.06166 A10 2.11559 -0.00009 0.00006 -0.00028 -0.00021 2.11537 A11 2.09243 0.00006 -0.00002 0.00022 0.00020 2.09263 A12 2.07510 0.00003 -0.00004 0.00006 0.00002 2.07512 A13 2.10659 0.00004 -0.00010 0.00026 0.00015 2.10675 A14 2.07950 0.00014 0.00015 0.00050 0.00065 2.08015 A15 2.09708 -0.00018 -0.00005 -0.00075 -0.00080 2.09628 A16 2.05955 -0.00007 0.00007 -0.00021 -0.00015 2.05940 A17 2.67419 0.00005 0.00011 0.00026 0.00037 2.67456 A18 2.17209 0.00013 0.00004 0.00021 0.00025 2.17235 A19 2.05154 -0.00007 -0.00011 -0.00000 -0.00011 2.05143 A20 1.43688 -0.00019 -0.00015 -0.00047 -0.00062 1.43626 A21 2.11129 0.00015 0.00001 0.00024 0.00025 2.11154 A22 2.11172 -0.00000 -0.00005 -0.00004 -0.00008 2.11164 A23 2.09899 -0.00018 0.00004 -0.00115 -0.00111 2.09788 A24 2.73543 0.00003 -0.00008 -0.00018 -0.00026 2.73517 A25 2.07247 0.00018 0.00001 0.00119 0.00120 2.07367 A26 1.44876 0.00015 0.00004 0.00134 0.00137 1.45014 A27 0.87293 -0.00000 -0.00000 -0.00009 -0.00009 0.87284 A28 2.06898 0.00037 -0.00001 0.00065 0.00065 2.06963 A29 1.84339 -0.00002 0.00001 -0.00018 -0.00017 1.84322 A30 1.94280 -0.00003 -0.00000 -0.00015 -0.00015 1.94265 A31 1.94321 -0.00002 0.00001 -0.00013 -0.00012 1.94309 A32 1.91004 0.00001 -0.00001 0.00010 0.00009 1.91013 A33 1.90923 0.00003 -0.00001 0.00020 0.00019 1.90942 A34 1.91369 0.00004 0.00000 0.00017 0.00017 1.91386 A35 1.93448 -0.00010 -0.00021 -0.00020 -0.00041 1.93407 A36 2.21013 0.00006 0.00018 0.00015 0.00032 2.21045 A37 2.13816 0.00003 0.00005 0.00006 0.00010 2.13826 A38 1.86441 -0.00002 -0.00002 -0.00004 -0.00006 1.86435 D1 1.24657 -0.00001 0.00995 -0.00213 0.00782 1.25438 D2 -1.89709 0.00002 0.01088 -0.00129 0.00959 -1.88750 D3 -2.88845 -0.00001 0.00938 -0.00197 0.00740 -2.88105 D4 0.25109 0.00002 0.01031 -0.00114 0.00917 0.26026 D5 -0.83908 -0.00006 0.00936 -0.00261 0.00674 -0.83233 D6 2.30046 -0.00003 0.01029 -0.00178 0.00851 2.30897 D7 2.80236 0.00007 0.00880 0.00208 0.01088 2.81324 D8 -0.36952 0.00003 0.00932 0.00201 0.01133 -0.35819 D9 0.62613 -0.00001 0.00899 0.00153 0.01052 0.63665 D10 -2.54575 -0.00005 0.00951 0.00146 0.01098 -2.53477 D11 -1.34551 0.00005 0.00927 0.00207 0.01134 -1.33416 D12 1.76580 0.00000 0.00979 0.00200 0.01180 1.77760 D13 3.14137 0.00005 0.00111 0.00097 0.00208 -3.13973 D14 -0.01238 0.00004 0.00147 0.00088 0.00235 -0.01003 D15 0.00180 0.00002 0.00020 0.00015 0.00035 0.00214 D16 3.13123 0.00002 0.00055 0.00006 0.00062 3.13185 D17 3.14054 -0.00000 -0.00106 -0.00001 -0.00107 3.13947 D18 0.00080 -0.00005 -0.00112 -0.00102 -0.00213 -0.00133 D19 -3.14085 0.00002 -0.00087 0.00147 0.00060 -3.14025 D20 -0.00304 0.00002 -0.00016 0.00080 0.00064 -0.00240 D21 3.14041 -0.00003 -0.00022 -0.00021 -0.00042 3.13998 D22 -0.00125 0.00004 0.00003 0.00228 0.00231 0.00106 D23 0.00217 -0.00005 -0.00008 -0.00129 -0.00137 0.00080 D24 3.13977 -0.00001 0.00011 -0.00022 -0.00011 3.13966 D25 -3.12738 -0.00005 -0.00043 -0.00120 -0.00164 -3.12902 D26 0.01022 -0.00000 -0.00025 -0.00013 -0.00038 0.00984 D27 -0.00481 0.00003 -0.00007 0.00144 0.00136 -0.00344 D28 -0.01139 0.00005 -0.00039 0.00158 0.00119 -0.01020 D29 3.13961 0.00007 0.00010 0.00145 0.00155 3.14116 D30 3.14082 -0.00001 -0.00026 0.00035 0.00009 3.14091 D31 3.13423 0.00001 -0.00058 0.00050 -0.00008 3.13415 D32 0.00205 0.00002 -0.00009 0.00036 0.00028 0.00232 D33 0.00358 0.00001 0.00011 -0.00049 -0.00038 0.00319 D34 -3.14064 -0.00002 -0.00005 -0.00050 -0.00055 -3.14120 D35 0.00923 -0.00002 0.00041 -0.00043 -0.00002 0.00921 D36 -3.14019 -0.00003 0.00000 -0.00032 -0.00031 -3.14051 D37 -0.01669 -0.00001 -0.00004 0.00020 0.00016 -0.01653 D38 3.12771 0.00002 0.00013 0.00021 0.00034 3.12806 D39 3.12917 -0.00001 0.00018 0.00014 0.00032 3.12950 D40 0.00034 -0.00004 0.00001 -0.00063 -0.00062 -0.00028 D41 3.14011 0.00001 0.00007 0.00036 0.00043 3.14053 D42 -0.00179 -0.00004 -0.00021 -0.00197 -0.00218 -0.00396 D43 3.13975 0.00002 0.00001 0.00019 0.00021 3.13996 D44 -3.13016 -0.00001 -0.00011 -0.00065 -0.00076 -3.13092 D45 -1.05873 -0.00002 -0.00012 -0.00073 -0.00084 -1.05958 D46 1.08235 -0.00001 -0.00011 -0.00071 -0.00082 1.08153 D47 3.09642 0.00001 0.00097 0.00112 0.00209 3.09851 D48 -0.01635 0.00005 0.00047 0.00118 0.00165 -0.01470 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.041442 0.001800 NO RMS Displacement 0.005753 0.001200 NO Predicted change in Energy=-2.155619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149148 0.018285 -0.014572 2 6 0 -0.085221 0.034133 1.490849 3 6 0 1.114734 -0.138761 2.172759 4 6 0 1.162066 -0.124601 3.561043 5 6 0 -0.000219 0.063652 4.312480 6 6 0 -1.206139 0.240696 3.624189 7 6 0 -1.245754 0.225731 2.240463 8 1 0 -2.197909 0.365221 1.744134 9 35 0 -2.826160 0.511074 4.602491 10 8 0 -0.041993 0.090346 5.666806 11 6 0 1.167353 -0.103833 6.388508 12 1 0 0.892264 -0.053390 7.439455 13 1 0 1.605672 -1.082531 6.173494 14 1 0 1.894596 0.682127 6.165128 15 1 0 2.111897 -0.263968 4.057394 16 1 0 2.032092 -0.298795 1.619346 17 6 0 0.048771 -1.350173 -0.641792 18 8 0 -0.419401 -1.369156 -1.915448 19 1 0 -0.229190 -2.251638 -2.271403 20 8 0 0.571598 -2.304419 -0.131449 21 1 0 -1.096268 0.422848 -0.374110 22 1 0 0.630540 0.657772 -0.444601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506861 0.000000 3 C 2.531102 1.390966 0.000000 4 C 3.811131 2.422112 1.389163 0.000000 5 C 4.329852 2.823065 2.421260 1.396783 0.000000 6 C 3.795692 2.418732 2.763529 2.397045 1.399762 7 C 2.516100 1.394800 2.389423 2.768440 2.422991 8 H 2.722284 2.153421 3.378065 3.851041 3.393698 9 Br 5.359711 4.174030 4.675097 4.170688 2.875802 10 O 5.682845 4.176559 3.687665 2.435199 1.355233 11 C 6.538159 5.057177 4.216223 2.827546 2.387712 12 H 7.526765 6.029017 5.272084 3.888437 3.253951 13 H 6.525592 5.102276 4.139759 2.817680 2.712194 14 H 6.542649 5.117465 4.149825 2.822882 2.721238 15 H 4.666144 3.391658 2.135852 1.080725 2.152542 16 H 2.743726 2.147177 1.083246 2.134825 3.393321 17 C 1.518306 2.546059 3.244302 4.517220 5.152292 18 O 2.368831 3.699157 4.536615 5.834545 6.404354 19 H 3.201913 4.404545 5.101074 6.362178 6.982873 20 O 2.434767 2.920974 3.208496 4.328367 5.067864 21 H 1.090861 2.156708 3.419134 4.570033 4.826435 22 H 1.096258 2.155739 2.778396 4.115801 4.835355 6 7 8 9 10 6 C 0.000000 7 C 1.384374 0.000000 8 H 2.129253 1.082774 0.000000 9 Br 1.911713 2.856270 2.930218 0.000000 10 O 2.355871 3.634171 4.484516 3.010210 0.000000 11 C 3.659731 4.810195 5.754582 4.417705 1.421646 12 H 4.364177 5.628370 6.493157 4.711015 2.008926 13 H 4.019474 5.030996 6.015185 4.964752 2.084988 14 H 4.033087 5.047087 6.032762 4.975603 2.085403 15 H 3.384039 3.849009 4.931681 5.028143 2.712008 16 H 3.846634 3.377157 4.283620 5.758268 4.564559 17 C 4.722738 3.530816 3.699025 6.263543 6.471611 18 O 5.822212 4.527485 4.423087 7.198006 7.730664 19 H 6.474887 5.246684 5.181538 7.850302 8.278593 20 O 4.872656 3.915405 4.279597 6.471626 6.303266 21 H 4.003954 2.626251 2.388282 5.269427 6.141231 22 H 4.483570 3.304044 3.588352 6.119104 6.174429 11 12 13 14 15 11 C 0.000000 12 H 1.087524 0.000000 13 H 1.093711 1.780657 0.000000 14 H 1.093853 1.780327 1.788173 0.000000 15 H 2.520297 3.601414 2.324691 2.320529 0.000000 16 H 4.850845 5.935748 4.640727 4.652445 2.439603 17 C 7.227013 8.227982 6.995978 7.339719 5.245825 18 O 8.548364 9.537606 8.343504 8.652055 6.580559 19 H 9.030917 10.019517 8.720655 9.181094 7.034571 20 O 6.907051 7.904970 6.504970 7.093424 4.907379 21 H 7.150831 8.076687 7.241393 7.195424 5.513826 22 H 6.896347 7.920391 6.912216 6.729558 4.828249 16 17 18 19 20 16 H 0.000000 17 C 3.186174 0.000000 18 O 4.432861 1.357109 0.000000 19 H 4.905601 1.882959 0.970391 0.000000 20 O 3.036586 1.201825 2.244871 2.285487 0.000000 21 H 3.779058 2.127527 2.458689 3.391817 3.206033 22 H 2.671937 2.099805 2.715548 3.541328 2.979280 21 22 21 H 0.000000 22 H 1.744140 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.823748 -0.312650 -0.859027 2 6 0 1.422957 0.173474 -0.590516 3 6 0 1.118625 1.529591 -0.534719 4 6 0 -0.175899 1.966938 -0.284297 5 6 0 -1.211026 1.051642 -0.079973 6 6 0 -0.903178 -0.312537 -0.139792 7 6 0 0.389151 -0.741158 -0.390116 8 1 0 0.588074 -1.804835 -0.427773 9 35 0 -2.283110 -1.609068 0.123726 10 8 0 -2.498525 1.393070 0.169885 11 6 0 -2.832691 2.772441 0.252025 12 1 0 -3.898349 2.803069 0.466833 13 1 0 -2.284313 3.266808 1.058925 14 1 0 -2.637770 3.286072 -0.693862 15 1 0 -0.375441 3.028402 -0.246279 16 1 0 1.901196 2.264919 -0.677184 17 6 0 3.795554 -0.107610 0.289365 18 8 0 4.880879 -0.910675 0.151883 19 1 0 5.477331 -0.705334 0.889269 20 8 0 3.677995 0.669499 1.198576 21 1 0 2.830674 -1.370580 -1.124950 22 1 0 3.261230 0.212920 -1.715862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9310347 0.3012191 0.2391883 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1049.1021009484 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 2.02D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 8.79D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001000 0.000134 -0.000528 Ang= -0.13 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37513587 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022171 -0.000075552 -0.000046568 2 6 0.000083742 0.000118399 -0.000010934 3 6 -0.000009433 -0.000015781 -0.000052192 4 6 -0.000051241 -0.000082847 -0.000018910 5 6 0.000003208 0.000035261 0.000016764 6 6 0.000177933 0.000018643 -0.000136770 7 6 -0.000070995 -0.000149271 0.000190294 8 1 0.000006622 0.000032047 -0.000126363 9 35 -0.000058100 0.000010940 0.000117661 10 8 0.000003631 0.000012516 -0.000100833 11 6 0.000020615 0.000016791 0.000085435 12 1 -0.000003956 0.000000507 -0.000004215 13 1 -0.000017007 0.000000048 0.000002838 14 1 -0.000010833 -0.000004699 -0.000006540 15 1 -0.000017755 -0.000018410 0.000074368 16 1 0.000023599 0.000024199 0.000000974 17 6 -0.000072985 0.000027739 0.000069133 18 8 0.000044831 0.000035119 -0.000009391 19 1 -0.000010373 0.000002675 0.000007836 20 8 0.000040369 -0.000056245 0.000003745 21 1 0.000013749 0.000017985 -0.000045546 22 1 -0.000073452 0.000049935 -0.000010787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190294 RMS 0.000061368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189663 RMS 0.000039851 Search for a local minimum. Step number 24 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 19 22 23 24 DE= -3.10D-06 DEPred=-2.16D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 6.3963D-01 1.0471D-01 Trust test= 1.44D+00 RLast= 3.49D-02 DXMaxT set to 3.80D-01 ITU= 1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00036 0.00443 0.01325 0.01415 0.01525 Eigenvalues --- 0.01585 0.01771 0.01939 0.02136 0.02159 Eigenvalues --- 0.02167 0.02238 0.02260 0.02973 0.04460 Eigenvalues --- 0.05223 0.06191 0.07109 0.09037 0.10075 Eigenvalues --- 0.10278 0.10695 0.12525 0.14001 0.14690 Eigenvalues --- 0.16004 0.16009 0.16020 0.16053 0.16198 Eigenvalues --- 0.19495 0.22243 0.23191 0.23403 0.24078 Eigenvalues --- 0.25032 0.25575 0.26090 0.30555 0.32004 Eigenvalues --- 0.33056 0.34140 0.34257 0.34312 0.34664 Eigenvalues --- 0.34972 0.35118 0.35500 0.36066 0.38174 Eigenvalues --- 0.42320 0.43735 0.45228 0.46803 0.47350 Eigenvalues --- 0.52496 0.53376 0.53870 0.71084 1.03318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 RFO step: Lambda=-2.80796843D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.74850 -1.49576 -0.25274 Iteration 1 RMS(Cart)= 0.00691535 RMS(Int)= 0.00002501 Iteration 2 RMS(Cart)= 0.00003167 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84755 0.00003 0.00049 -0.00017 0.00031 2.84787 R2 2.86918 -0.00004 -0.00026 0.00004 -0.00022 2.86896 R3 2.06143 0.00001 0.00011 -0.00015 -0.00005 2.06138 R4 2.07163 -0.00002 -0.00022 0.00025 0.00003 2.07166 R5 2.62854 0.00003 0.00045 -0.00025 0.00019 2.62874 R6 2.63579 0.00002 0.00009 0.00003 0.00013 2.63592 R7 2.62514 0.00008 0.00045 -0.00029 0.00016 2.62530 R8 2.04704 0.00002 -0.00008 0.00003 -0.00005 2.04699 R9 2.63954 -0.00004 -0.00015 0.00006 -0.00010 2.63944 R10 2.04228 0.00002 0.00019 -0.00007 0.00012 2.04240 R11 2.64517 -0.00003 -0.00007 -0.00003 -0.00010 2.64507 R12 5.43448 -0.00004 -0.00007 -0.00010 -0.00017 5.43431 R13 2.56102 -0.00002 -0.00078 0.00046 -0.00033 2.56069 R14 2.61609 -0.00009 -0.00027 0.00005 -0.00022 2.61586 R15 3.61261 0.00010 0.00176 -0.00085 0.00092 3.61353 R16 2.04615 0.00006 0.00030 -0.00012 0.00018 2.04632 R17 5.39757 0.00004 0.00237 -0.00107 0.00130 5.39887 R18 2.68652 0.00003 0.00021 -0.00008 0.00013 2.68665 R19 2.05512 -0.00000 -0.00008 0.00006 -0.00003 2.05509 R20 2.06681 -0.00001 -0.00008 0.00004 -0.00003 2.06678 R21 2.06708 -0.00001 -0.00008 0.00003 -0.00005 2.06703 R22 2.56456 -0.00001 -0.00002 -0.00009 -0.00011 2.56445 R23 2.27112 0.00006 0.00010 0.00002 0.00012 2.27124 R24 1.83377 -0.00001 -0.00000 0.00001 0.00000 1.83378 A1 2.00056 -0.00005 -0.00011 0.00032 0.00021 2.00077 A2 1.94143 0.00005 0.00083 -0.00067 0.00017 1.94160 A3 1.93434 0.00000 -0.00066 0.00048 -0.00018 1.93416 A4 1.88734 0.00000 0.00012 0.00017 0.00030 1.88764 A5 1.84523 0.00004 0.00071 -0.00058 0.00013 1.84536 A6 1.84614 -0.00005 -0.00097 0.00028 -0.00069 1.84546 A7 2.12359 0.00007 0.00109 -0.00054 0.00055 2.12413 A8 2.09794 -0.00006 -0.00114 0.00052 -0.00062 2.09732 A9 2.06166 -0.00001 0.00006 0.00001 0.00007 2.06173 A10 2.11537 -0.00003 -0.00053 0.00023 -0.00030 2.11507 A11 2.09263 0.00003 0.00040 -0.00012 0.00029 2.09292 A12 2.07512 0.00000 0.00013 -0.00011 0.00002 2.07513 A13 2.10675 0.00001 0.00053 -0.00029 0.00024 2.10699 A14 2.08015 0.00007 0.00075 -0.00019 0.00056 2.08071 A15 2.09628 -0.00008 -0.00128 0.00048 -0.00080 2.09548 A16 2.05940 -0.00002 -0.00042 0.00029 -0.00014 2.05926 A17 2.67456 0.00003 0.00036 -0.00005 0.00031 2.67487 A18 2.17235 0.00007 0.00034 -0.00009 0.00025 2.17259 A19 2.05143 -0.00005 0.00009 -0.00020 -0.00011 2.05132 A20 1.43626 -0.00010 -0.00069 0.00014 -0.00055 1.43570 A21 2.11154 0.00006 0.00040 -0.00023 0.00017 2.11172 A22 2.11164 -0.00001 -0.00003 -0.00002 -0.00005 2.11159 A23 2.09788 -0.00008 -0.00205 0.00092 -0.00113 2.09675 A24 2.73517 0.00000 -0.00026 0.00005 -0.00021 2.73495 A25 2.07367 0.00008 0.00208 -0.00090 0.00117 2.07484 A26 1.45014 0.00007 0.00230 -0.00097 0.00134 1.45148 A27 0.87284 -0.00001 -0.00015 0.00004 -0.00011 0.87273 A28 2.06963 0.00019 0.00115 -0.00038 0.00077 2.07040 A29 1.84322 -0.00000 -0.00033 0.00024 -0.00009 1.84313 A30 1.94265 -0.00001 -0.00026 0.00011 -0.00015 1.94250 A31 1.94309 -0.00001 -0.00024 0.00013 -0.00011 1.94298 A32 1.91013 0.00000 0.00017 -0.00012 0.00006 1.91019 A33 1.90942 0.00001 0.00035 -0.00019 0.00017 1.90959 A34 1.91386 0.00001 0.00029 -0.00017 0.00013 1.91399 A35 1.93407 -0.00006 -0.00018 0.00009 -0.00009 1.93398 A36 2.21045 0.00005 0.00011 0.00004 0.00015 2.21061 A37 2.13826 0.00001 0.00006 -0.00014 -0.00008 2.13818 A38 1.86435 -0.00000 -0.00006 0.00008 0.00002 1.86437 D1 1.25438 -0.00002 -0.01192 -0.00084 -0.01275 1.24163 D2 -1.88750 -0.00000 -0.01122 -0.00108 -0.01231 -1.89980 D3 -2.88105 -0.00001 -0.01117 -0.00089 -0.01207 -2.89311 D4 0.26026 0.00000 -0.01048 -0.00114 -0.01162 0.24864 D5 -0.83233 -0.00004 -0.01227 -0.00066 -0.01293 -0.84527 D6 2.30897 -0.00003 -0.01158 -0.00091 -0.01249 2.29649 D7 2.81324 0.00004 -0.00361 0.00088 -0.00273 2.81050 D8 -0.35819 0.00001 -0.00417 0.00068 -0.00348 -0.36167 D9 0.63665 0.00000 -0.00472 0.00139 -0.00333 0.63332 D10 -2.53477 -0.00003 -0.00527 0.00119 -0.00408 -2.53885 D11 -1.33416 0.00004 -0.00400 0.00127 -0.00274 -1.33690 D12 1.77760 0.00001 -0.00456 0.00107 -0.00349 1.77411 D13 -3.13973 0.00002 0.00078 -0.00097 -0.00018 -3.13991 D14 -0.01003 0.00002 0.00034 -0.00055 -0.00022 -0.01024 D15 0.00214 0.00000 0.00010 -0.00073 -0.00062 0.00152 D16 3.13185 0.00000 -0.00034 -0.00031 -0.00065 3.13119 D17 3.13947 0.00001 0.00087 0.00080 0.00166 3.14113 D18 -0.00133 -0.00003 -0.00085 0.00034 -0.00051 -0.00184 D19 -3.14025 0.00001 0.00329 -0.00031 0.00297 -3.13728 D20 -0.00240 0.00002 0.00153 0.00056 0.00210 -0.00031 D21 3.13998 -0.00001 -0.00018 0.00010 -0.00008 3.13990 D22 0.00106 0.00003 0.00396 -0.00055 0.00340 0.00447 D23 0.00080 -0.00002 -0.00219 0.00091 -0.00128 -0.00047 D24 3.13966 -0.00000 -0.00047 0.00016 -0.00031 3.13935 D25 -3.12902 -0.00002 -0.00175 0.00050 -0.00125 -3.13027 D26 0.00984 -0.00001 -0.00003 -0.00025 -0.00028 0.00956 D27 -0.00344 0.00001 0.00257 -0.00089 0.00168 -0.00176 D28 -0.01020 0.00003 0.00309 -0.00010 0.00299 -0.00720 D29 3.14116 0.00004 0.00244 -0.00039 0.00205 -3.13998 D30 3.14091 -0.00000 0.00083 -0.00013 0.00071 -3.14157 D31 3.13415 0.00001 0.00136 0.00066 0.00202 3.13617 D32 0.00232 0.00002 0.00071 0.00037 0.00107 0.00340 D33 0.00319 0.00001 -0.00094 0.00073 -0.00022 0.00298 D34 -3.14120 -0.00001 -0.00083 0.00027 -0.00056 3.14143 D35 0.00921 -0.00001 -0.00110 -0.00048 -0.00157 0.00763 D36 -3.14051 -0.00002 -0.00055 -0.00023 -0.00079 -3.14129 D37 -0.01653 -0.00001 0.00039 -0.00014 0.00026 -0.01628 D38 3.12806 0.00002 0.00027 0.00036 0.00062 3.12868 D39 3.12950 -0.00000 0.00009 -0.00027 -0.00018 3.12932 D40 -0.00028 -0.00003 -0.00112 -0.00058 -0.00170 -0.00198 D41 3.14053 0.00001 0.00058 -0.00013 0.00045 3.14098 D42 -0.00396 -0.00002 -0.00327 0.00091 -0.00236 -0.00633 D43 3.13996 0.00001 0.00033 0.00034 0.00067 3.14063 D44 -3.13092 -0.00001 -0.00105 -0.00006 -0.00111 -3.13203 D45 -1.05958 -0.00001 -0.00117 0.00000 -0.00117 -1.06075 D46 1.08153 -0.00001 -0.00115 -0.00005 -0.00119 1.08033 D47 3.09851 -0.00000 0.00115 -0.00115 0.00000 3.09851 D48 -0.01470 0.00002 0.00168 -0.00097 0.00071 -0.01399 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.036530 0.001800 NO RMS Displacement 0.006918 0.001200 NO Predicted change in Energy=-1.368572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154310 0.017656 -0.014382 2 6 0 -0.088084 0.032992 1.491110 3 6 0 1.112020 -0.144006 2.171915 4 6 0 1.160335 -0.129879 3.560251 5 6 0 -0.000332 0.063913 4.312685 6 6 0 -1.206211 0.244492 3.625343 7 6 0 -1.247453 0.227871 2.241802 8 1 0 -2.199093 0.370559 1.745192 9 35 0 -2.824313 0.520822 4.606102 10 8 0 -0.040733 0.093246 5.666825 11 6 0 1.168150 -0.103548 6.388732 12 1 0 0.893524 -0.048948 7.439577 13 1 0 1.602411 -1.084615 6.176388 14 1 0 1.898314 0.678896 6.162684 15 1 0 2.109756 -0.272706 4.056549 16 1 0 2.028417 -0.307261 1.617899 17 6 0 0.055373 -1.348186 -0.643192 18 8 0 -0.417829 -1.371248 -1.914856 19 1 0 -0.219870 -2.251457 -2.272219 20 8 0 0.590928 -2.297104 -0.135968 21 1 0 -1.105420 0.414183 -0.372265 22 1 0 0.618600 0.664949 -0.445009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507026 0.000000 3 C 2.531722 1.391069 0.000000 4 C 3.811569 2.422070 1.389249 0.000000 5 C 4.330053 2.823108 2.421457 1.396732 0.000000 6 C 3.795465 2.418655 2.763617 2.396859 1.399711 7 C 2.515854 1.394867 2.389621 2.768346 2.422963 8 H 2.720621 2.152874 3.377919 3.851056 3.394201 9 Br 5.360127 4.174697 4.675680 4.170688 2.875714 10 O 5.682845 4.176418 3.687753 2.435160 1.355060 11 C 6.539377 5.058010 4.217385 2.828614 2.388171 12 H 7.527542 6.029471 5.273048 3.889332 3.254100 13 H 6.528913 5.104767 4.142589 2.819774 2.713170 14 H 6.542679 5.117282 4.149900 2.823365 2.721315 15 H 4.667203 3.391965 2.136326 1.080792 2.152066 16 H 2.744852 2.147423 1.083222 2.134891 3.393444 17 C 1.518188 2.546268 3.239040 4.513774 5.153431 18 O 2.368607 3.698815 4.533018 5.831672 6.404394 19 H 3.201718 4.404398 5.095645 6.357969 6.983559 20 O 2.434806 2.921950 3.199014 4.322399 5.070947 21 H 1.090836 2.156953 3.420740 4.571032 4.826248 22 H 1.096274 2.155767 2.783193 4.119143 4.835284 6 7 8 9 10 6 C 0.000000 7 C 1.384255 0.000000 8 H 2.129948 1.082867 0.000000 9 Br 1.912198 2.856960 2.932283 0.000000 10 O 2.355602 3.633879 4.484933 3.009364 0.000000 11 C 3.659923 4.810613 5.755481 4.416715 1.421715 12 H 4.363871 5.628256 6.493557 4.709090 2.008906 13 H 4.020287 5.032426 6.017014 4.963780 2.084930 14 H 4.032974 5.047038 6.033080 4.975052 2.085370 15 H 3.383647 3.848991 4.931768 5.027597 2.711367 16 H 3.846698 3.377418 4.283397 5.758825 4.564601 17 C 4.727432 3.536171 3.706896 6.272230 6.473274 18 O 5.824601 4.530262 4.427499 7.203748 7.731031 19 H 6.479496 5.251608 5.189594 7.860022 8.279984 20 O 4.882303 3.925423 4.294114 6.487820 6.307549 21 H 4.002478 2.624545 2.383622 5.267837 6.140616 22 H 4.480456 3.300325 3.580927 6.114584 6.173822 11 12 13 14 15 11 C 0.000000 12 H 1.087509 0.000000 13 H 1.093694 1.780666 0.000000 14 H 1.093826 1.780397 1.788217 0.000000 15 H 2.520776 3.601966 2.326008 2.320789 0.000000 16 H 4.852051 5.936888 4.643876 4.652365 2.440250 17 C 7.227403 8.229318 6.997819 7.336583 5.240679 18 O 8.548214 9.538005 8.344565 8.649524 6.576713 19 H 9.030624 10.020462 8.721306 9.177214 7.028222 20 O 6.907719 7.907885 6.506848 7.087938 4.897165 21 H 7.151800 8.076827 7.243177 7.197087 5.515756 22 H 6.898739 7.921611 6.918942 6.730488 4.833919 16 17 18 19 20 16 H 0.000000 17 C 3.176313 0.000000 18 O 4.426799 1.357049 0.000000 19 H 4.895683 1.882919 0.970393 0.000000 20 O 3.016936 1.201891 2.244826 2.285398 0.000000 21 H 3.781821 2.127625 2.457668 3.391115 3.206948 22 H 2.681114 2.099813 2.716751 3.542196 2.978260 21 22 21 H 0.000000 22 H 1.743679 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822495 -0.325537 -0.855271 2 6 0 1.423203 0.165743 -0.587398 3 6 0 1.122869 1.522892 -0.532470 4 6 0 -0.170659 1.963863 -0.282785 5 6 0 -1.208794 1.051736 -0.079906 6 6 0 -0.904626 -0.313276 -0.138354 7 6 0 0.386753 -0.745813 -0.386172 8 1 0 0.583783 -1.809950 -0.423454 9 35 0 -2.289445 -1.605307 0.125151 10 8 0 -2.495768 1.396687 0.166862 11 6 0 -2.827628 2.776801 0.247030 12 1 0 -3.893892 2.809464 0.458427 13 1 0 -2.280877 3.270517 1.055407 14 1 0 -2.628629 3.289342 -0.698570 15 1 0 -0.367906 3.025830 -0.244970 16 1 0 1.907469 2.256017 -0.674947 17 6 0 3.799186 -0.107492 0.286406 18 8 0 4.881194 -0.916137 0.156286 19 1 0 5.481150 -0.702421 0.888435 20 8 0 3.688127 0.683363 1.184602 21 1 0 2.827202 -1.386536 -1.108614 22 1 0 3.257035 0.188673 -1.720476 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9327075 0.3007966 0.2388533 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1048.9848492450 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 2.03D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 8.78D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001240 -0.000099 0.000691 Ang= 0.16 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37513722 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031085 -0.000023029 0.000046874 2 6 0.000045628 0.000010767 -0.000003280 3 6 -0.000023999 -0.000006583 0.000000476 4 6 0.000032107 -0.000005725 0.000010826 5 6 0.000000930 0.000051518 -0.000095801 6 6 -0.000035422 -0.000039341 0.000035631 7 6 -0.000023071 0.000027312 -0.000003851 8 1 -0.000000042 -0.000009278 0.000025962 9 35 0.000035498 0.000007209 -0.000014006 10 8 -0.000029593 -0.000016675 0.000061292 11 6 -0.000016339 0.000007240 -0.000030789 12 1 0.000000697 0.000001856 0.000001163 13 1 0.000005135 -0.000004492 0.000003931 14 1 0.000005820 -0.000000582 0.000001613 15 1 -0.000006494 -0.000012427 -0.000009800 16 1 -0.000005888 0.000001955 -0.000000307 17 6 0.000022324 0.000004300 0.000022596 18 8 0.000006637 0.000008432 -0.000019229 19 1 -0.000000488 0.000004130 0.000000806 20 8 -0.000021358 -0.000008162 -0.000008026 21 1 -0.000011833 -0.000014473 0.000004132 22 1 -0.000011334 0.000016048 -0.000030213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095801 RMS 0.000023857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041782 RMS 0.000013053 Search for a local minimum. Step number 25 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 19 22 23 24 25 DE= -1.36D-06 DEPred=-1.37D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 6.3963D-01 9.8022D-02 Trust test= 9.91D-01 RLast= 3.27D-02 DXMaxT set to 3.80D-01 ITU= 1 1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00036 0.00302 0.01318 0.01413 0.01529 Eigenvalues --- 0.01599 0.01775 0.01945 0.02133 0.02155 Eigenvalues --- 0.02169 0.02236 0.02264 0.03078 0.04473 Eigenvalues --- 0.05206 0.06165 0.07143 0.09473 0.10076 Eigenvalues --- 0.10491 0.10697 0.12574 0.14022 0.14880 Eigenvalues --- 0.16004 0.16009 0.16021 0.16066 0.16214 Eigenvalues --- 0.19745 0.22331 0.23197 0.23404 0.24207 Eigenvalues --- 0.25061 0.25580 0.26270 0.30568 0.32077 Eigenvalues --- 0.33199 0.34138 0.34257 0.34312 0.34767 Eigenvalues --- 0.35034 0.35137 0.35495 0.36129 0.38459 Eigenvalues --- 0.42357 0.43748 0.45745 0.46807 0.47402 Eigenvalues --- 0.52484 0.53379 0.55002 0.71813 1.03424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 RFO step: Lambda=-5.96148544D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74168 1.26741 -0.89381 -0.11527 Iteration 1 RMS(Cart)= 0.00071227 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84787 -0.00002 0.00016 -0.00014 0.00002 2.84789 R2 2.86896 -0.00000 -0.00009 0.00004 -0.00005 2.86891 R3 2.06138 0.00000 0.00012 -0.00009 0.00003 2.06141 R4 2.07166 0.00001 -0.00017 0.00016 -0.00002 2.07164 R5 2.62874 -0.00003 0.00017 -0.00015 0.00002 2.62876 R6 2.63592 0.00003 0.00006 -0.00004 0.00002 2.63594 R7 2.62530 -0.00002 0.00023 -0.00019 0.00004 2.62534 R8 2.04699 -0.00001 -0.00001 0.00001 0.00000 2.04699 R9 2.63944 0.00001 -0.00008 0.00006 -0.00002 2.63942 R10 2.04240 -0.00001 0.00008 -0.00007 0.00001 2.04241 R11 2.64507 -0.00002 -0.00001 0.00002 0.00001 2.64508 R12 5.43431 -0.00001 -0.00004 -0.00001 -0.00005 5.43426 R13 2.56069 0.00004 -0.00036 0.00032 -0.00005 2.56065 R14 2.61586 -0.00001 -0.00014 0.00010 -0.00004 2.61582 R15 3.61353 -0.00002 0.00077 -0.00066 0.00012 3.61365 R16 2.04632 -0.00001 0.00012 -0.00010 0.00003 2.04635 R17 5.39887 -0.00001 0.00103 -0.00083 0.00020 5.39907 R18 2.68665 -0.00002 0.00008 -0.00007 0.00001 2.68667 R19 2.05509 0.00000 -0.00004 0.00004 -0.00001 2.05509 R20 2.06678 0.00001 -0.00003 0.00003 -0.00000 2.06678 R21 2.06703 0.00000 -0.00003 0.00003 -0.00001 2.06703 R22 2.56445 0.00001 0.00005 -0.00006 -0.00001 2.56444 R23 2.27124 -0.00001 0.00001 0.00000 0.00002 2.27126 R24 1.83378 -0.00000 -0.00001 0.00000 -0.00000 1.83377 A1 2.00077 0.00004 -0.00019 0.00026 0.00007 2.00084 A2 1.94160 -0.00001 0.00051 -0.00048 0.00003 1.94163 A3 1.93416 0.00001 -0.00026 0.00027 0.00001 1.93416 A4 1.88764 -0.00002 -0.00014 0.00005 -0.00009 1.88754 A5 1.84536 -0.00002 0.00051 -0.00039 0.00013 1.84549 A6 1.84546 -0.00000 -0.00046 0.00031 -0.00015 1.84530 A7 2.12413 -0.00001 0.00042 -0.00037 0.00006 2.12419 A8 2.09732 0.00000 -0.00044 0.00037 -0.00007 2.09725 A9 2.06173 0.00001 0.00002 -0.00000 0.00002 2.06175 A10 2.11507 0.00000 -0.00021 0.00018 -0.00003 2.11504 A11 2.09292 -0.00000 0.00015 -0.00012 0.00003 2.09295 A12 2.07513 0.00000 0.00006 -0.00006 0.00000 2.07513 A13 2.10699 -0.00001 0.00021 -0.00019 0.00002 2.10701 A14 2.08071 -0.00000 0.00034 -0.00025 0.00009 2.08080 A15 2.09548 0.00001 -0.00054 0.00044 -0.00010 2.09538 A16 2.05926 0.00003 -0.00019 0.00018 -0.00001 2.05926 A17 2.67487 0.00002 0.00016 -0.00010 0.00007 2.67494 A18 2.17259 -0.00000 0.00014 -0.00011 0.00004 2.17263 A19 2.05132 -0.00002 0.00005 -0.00008 -0.00003 2.05129 A20 1.43570 -0.00002 -0.00030 0.00020 -0.00010 1.43560 A21 2.11172 -0.00002 0.00019 -0.00017 0.00002 2.11174 A22 2.11159 -0.00000 -0.00002 0.00000 -0.00001 2.11158 A23 2.09675 0.00002 -0.00088 0.00070 -0.00018 2.09657 A24 2.73495 -0.00001 -0.00012 0.00007 -0.00005 2.73490 A25 2.07484 -0.00002 0.00090 -0.00071 0.00019 2.07503 A26 1.45148 -0.00001 0.00100 -0.00077 0.00023 1.45170 A27 0.87273 -0.00001 -0.00006 0.00005 -0.00001 0.87272 A28 2.07040 -0.00004 0.00046 -0.00035 0.00011 2.07051 A29 1.84313 -0.00000 -0.00016 0.00014 -0.00003 1.84310 A30 1.94250 0.00001 -0.00011 0.00010 -0.00001 1.94248 A31 1.94298 0.00001 -0.00011 0.00010 -0.00001 1.94297 A32 1.91019 -0.00000 0.00008 -0.00008 0.00001 1.91019 A33 1.90959 -0.00000 0.00016 -0.00014 0.00002 1.90961 A34 1.91399 -0.00001 0.00014 -0.00012 0.00002 1.91400 A35 1.93398 -0.00003 -0.00015 0.00008 -0.00007 1.93391 A36 2.21061 0.00003 0.00008 -0.00001 0.00007 2.21067 A37 2.13818 -0.00000 0.00007 -0.00007 0.00000 2.13818 A38 1.86437 0.00000 -0.00004 0.00004 -0.00001 1.86436 D1 1.24163 -0.00000 -0.00049 -0.00013 -0.00061 1.24101 D2 -1.89980 -0.00000 0.00009 -0.00064 -0.00055 -1.90035 D3 -2.89311 -0.00001 -0.00041 -0.00025 -0.00066 -2.89378 D4 0.24864 -0.00001 0.00016 -0.00076 -0.00060 0.24805 D5 -0.84527 -0.00001 -0.00083 -0.00000 -0.00083 -0.84610 D6 2.29649 -0.00001 -0.00025 -0.00051 -0.00077 2.29572 D7 2.81050 0.00000 0.00136 0.00032 0.00168 2.81218 D8 -0.36167 0.00000 0.00140 0.00035 0.00175 -0.35992 D9 0.63332 0.00001 0.00093 0.00073 0.00167 0.63499 D10 -2.53885 0.00001 0.00097 0.00076 0.00174 -2.53711 D11 -1.33690 0.00002 0.00128 0.00054 0.00182 -1.33508 D12 1.77411 0.00002 0.00132 0.00057 0.00189 1.77600 D13 -3.13991 0.00000 0.00085 -0.00086 -0.00001 -3.13993 D14 -0.01024 -0.00000 0.00071 -0.00076 -0.00005 -0.01029 D15 0.00152 0.00000 0.00028 -0.00036 -0.00008 0.00144 D16 3.13119 -0.00000 0.00014 -0.00026 -0.00011 3.13108 D17 3.14113 -0.00001 -0.00026 0.00045 0.00019 3.14132 D18 -0.00184 0.00001 -0.00071 0.00076 0.00006 -0.00179 D19 -3.13728 0.00001 0.00086 -0.00023 0.00063 -3.13665 D20 -0.00031 -0.00001 0.00029 -0.00004 0.00026 -0.00005 D21 3.13990 0.00001 -0.00015 0.00027 0.00012 3.14003 D22 0.00447 0.00001 0.00141 -0.00072 0.00069 0.00516 D23 -0.00047 -0.00000 -0.00096 0.00070 -0.00026 -0.00074 D24 3.13935 -0.00001 -0.00016 0.00002 -0.00014 3.13921 D25 -3.13027 -0.00000 -0.00082 0.00060 -0.00023 -3.13049 D26 0.00956 -0.00000 -0.00002 -0.00009 -0.00011 0.00945 D27 -0.00176 0.00001 0.00103 -0.00061 0.00042 -0.00135 D28 -0.00720 -0.00000 0.00089 -0.00043 0.00046 -0.00674 D29 -3.13998 -0.00001 0.00091 -0.00065 0.00026 -3.13972 D30 -3.14157 0.00001 0.00022 0.00008 0.00029 -3.14128 D31 3.13617 0.00000 0.00008 0.00026 0.00034 3.13652 D32 0.00340 -0.00000 0.00010 0.00004 0.00014 0.00354 D33 0.00298 -0.00002 -0.00046 0.00022 -0.00024 0.00274 D34 3.14143 -0.00000 -0.00035 0.00025 -0.00010 3.14133 D35 0.00763 0.00000 -0.00010 -0.00009 -0.00018 0.00745 D36 -3.14129 0.00001 -0.00012 0.00010 -0.00002 -3.14131 D37 -0.01628 0.00001 0.00015 0.00002 0.00017 -0.01611 D38 3.12868 -0.00001 0.00003 -0.00002 0.00001 3.12869 D39 3.12932 0.00001 0.00016 -0.00008 0.00008 3.12939 D40 -0.00198 0.00001 -0.00020 0.00010 -0.00010 -0.00207 D41 3.14098 0.00000 0.00024 -0.00020 0.00003 3.14102 D42 -0.00633 -0.00001 -0.00134 0.00081 -0.00053 -0.00686 D43 3.14063 -0.00001 0.00002 -0.00006 -0.00004 3.14059 D44 -3.13203 -0.00000 -0.00035 0.00011 -0.00025 -3.13228 D45 -1.06075 -0.00000 -0.00041 0.00015 -0.00026 -1.06101 D46 1.08033 -0.00000 -0.00039 0.00013 -0.00025 1.08008 D47 3.09851 -0.00000 0.00097 -0.00072 0.00024 3.09875 D48 -0.01399 -0.00000 0.00093 -0.00075 0.00018 -0.01382 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003142 0.001800 NO RMS Displacement 0.000712 0.001200 YES Predicted change in Energy=-1.250318D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154806 0.017493 -0.014313 2 6 0 -0.088328 0.032752 1.491181 3 6 0 1.111826 -0.144479 2.171853 4 6 0 1.160251 -0.130387 3.560207 5 6 0 -0.000252 0.063906 4.312741 6 6 0 -1.206192 0.244517 3.625506 7 6 0 -1.247618 0.227729 2.241993 8 1 0 -2.199223 0.370466 1.745300 9 35 0 -2.824056 0.521459 4.606607 10 8 0 -0.040525 0.093536 5.666854 11 6 0 1.168327 -0.103247 6.388829 12 1 0 0.893710 -0.048106 7.439645 13 1 0 1.602314 -1.084527 6.176917 14 1 0 1.898680 0.678908 6.162409 15 1 0 2.109627 -0.273519 4.056518 16 1 0 2.028147 -0.307921 1.617764 17 6 0 0.055354 -1.348149 -0.643338 18 8 0 -0.416187 -1.370531 -1.915626 19 1 0 -0.218207 -2.250718 -2.273024 20 8 0 0.589921 -2.297464 -0.135794 21 1 0 -1.106175 0.413581 -0.372040 22 1 0 0.617594 0.665322 -0.445025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507038 0.000000 3 C 2.531781 1.391077 0.000000 4 C 3.811619 2.422073 1.389270 0.000000 5 C 4.330062 2.823107 2.421475 1.396719 0.000000 6 C 3.795424 2.418638 2.763627 2.396846 1.399715 7 C 2.515822 1.394880 2.389652 2.768352 2.422964 8 H 2.720380 2.152790 3.377893 3.851079 3.394290 9 Br 5.360204 4.174796 4.675753 4.170679 2.875688 10 O 5.682826 4.176390 3.687763 2.435152 1.355036 11 C 6.539533 5.058126 4.217556 2.828764 2.388234 12 H 7.527628 6.029525 5.273186 3.889454 3.254112 13 H 6.529414 5.105165 4.143043 2.820101 2.713350 14 H 6.542642 5.117235 4.149896 2.823418 2.721294 15 H 4.667334 3.392015 2.136403 1.080798 2.151998 16 H 2.744968 2.147451 1.083223 2.134912 3.393458 17 C 1.518162 2.546311 3.238866 4.513705 5.153611 18 O 2.368527 3.699058 4.532716 5.831627 6.404933 19 H 3.201652 4.404582 5.095308 6.357872 6.984074 20 O 2.434831 2.921810 3.198900 4.322259 5.070881 21 H 1.090852 2.156997 3.420870 4.571122 4.826232 22 H 1.096265 2.155774 2.783540 4.119407 4.835263 6 7 8 9 10 6 C 0.000000 7 C 1.384235 0.000000 8 H 2.130059 1.082880 0.000000 9 Br 1.912260 2.857067 2.932626 0.000000 10 O 2.355563 3.633835 4.485004 3.009201 0.000000 11 C 3.659950 4.810674 5.755620 4.416526 1.421723 12 H 4.363814 5.628228 6.493613 4.708747 2.008891 13 H 4.020418 5.032668 6.017301 4.963649 2.084926 14 H 4.032964 5.047020 6.033141 4.974892 2.085366 15 H 3.383606 3.849005 4.931798 5.027506 2.711285 16 H 3.846708 3.377457 4.283355 5.758900 4.564614 17 C 4.727697 3.536420 3.707067 6.272827 6.473498 18 O 5.825516 4.531171 4.428619 7.205344 7.731664 19 H 6.480353 5.252406 5.190564 7.861598 8.280626 20 O 4.882117 3.925178 4.293680 6.487829 6.307541 21 H 4.002370 2.624447 2.383221 5.267797 6.140545 22 H 4.480234 3.300087 3.580352 6.114298 6.173745 11 12 13 14 15 11 C 0.000000 12 H 1.087506 0.000000 13 H 1.093692 1.780666 0.000000 14 H 1.093823 1.780407 1.788225 0.000000 15 H 2.520856 3.602057 2.326197 2.320860 0.000000 16 H 4.852242 5.937066 4.644387 4.652353 2.440358 17 C 7.227716 8.229676 6.998461 7.336552 5.240564 18 O 8.548724 9.538645 8.345382 8.649477 6.576449 19 H 9.031158 10.021167 8.722144 9.177170 7.027889 20 O 6.907956 7.908171 6.507416 7.087947 4.897074 21 H 7.151911 8.076826 7.243554 7.197123 5.515942 22 H 6.898954 7.921694 6.919664 6.730493 4.834405 16 17 18 19 20 16 H 0.000000 17 C 3.175935 0.000000 18 O 4.425918 1.357044 0.000000 19 H 4.894772 1.882908 0.970391 0.000000 20 O 3.016909 1.201899 2.244830 2.285390 0.000000 21 H 3.782044 2.127544 2.458007 3.391270 3.206605 22 H 2.681782 2.099882 2.715892 3.541671 2.979008 21 22 21 H 0.000000 22 H 1.743583 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822447 -0.326254 -0.854899 2 6 0 1.423251 0.165345 -0.587045 3 6 0 1.123126 1.522552 -0.532193 4 6 0 -0.170368 1.963700 -0.282528 5 6 0 -1.208680 1.051735 -0.079914 6 6 0 -0.904652 -0.313324 -0.138097 7 6 0 0.386683 -0.746064 -0.385677 8 1 0 0.583774 -1.810210 -0.422823 9 35 0 -2.289885 -1.605053 0.125162 10 8 0 -2.495657 1.396819 0.166520 11 6 0 -2.827574 2.776943 0.246431 12 1 0 -3.893933 2.809580 0.457341 13 1 0 -2.281204 3.270712 1.055031 14 1 0 -2.628142 3.289403 -0.699116 15 1 0 -0.367551 3.025683 -0.244617 16 1 0 1.907824 2.255574 -0.674671 17 6 0 3.799457 -0.107626 0.286359 18 8 0 4.882278 -0.915014 0.155239 19 1 0 5.482300 -0.701148 0.887287 20 8 0 3.687999 0.682627 1.185047 21 1 0 2.827030 -1.387441 -1.107521 22 1 0 3.256778 0.187192 -1.720651 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9329305 0.3007409 0.2388276 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1048.9741024837 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 2.03D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 8.79D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000028 0.000002 0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37513735 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036208 -0.000010619 0.000061476 2 6 0.000036560 -0.000002625 -0.000004379 3 6 -0.000032706 -0.000009844 0.000010673 4 6 0.000043730 0.000009568 0.000008187 5 6 -0.000008501 0.000029065 -0.000111589 6 6 -0.000055997 -0.000021487 0.000060377 7 6 -0.000014665 0.000036941 -0.000030262 8 1 -0.000000674 -0.000008378 0.000049870 9 35 0.000045639 0.000000732 -0.000033556 10 8 -0.000031917 -0.000015225 0.000081359 11 6 -0.000021267 0.000006544 -0.000045391 12 1 0.000002411 0.000001756 0.000003071 13 1 0.000007587 -0.000004852 0.000003345 14 1 0.000007976 -0.000000148 0.000002539 15 1 -0.000003176 -0.000008503 -0.000020654 16 1 -0.000007188 -0.000000255 -0.000000406 17 6 0.000037106 -0.000006953 0.000027967 18 8 0.000001293 0.000003255 -0.000023061 19 1 0.000001339 0.000004324 -0.000001639 20 8 -0.000029910 0.000003352 -0.000014578 21 1 -0.000011878 -0.000018007 0.000012274 22 1 -0.000001969 0.000011359 -0.000035623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111589 RMS 0.000029095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074573 RMS 0.000017377 Search for a local minimum. Step number 26 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 19 22 23 24 25 26 DE= -1.30D-07 DEPred=-1.25D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.92D-03 DXMaxT set to 3.80D-01 ITU= 0 1 1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00036 0.00168 0.01348 0.01419 0.01546 Eigenvalues --- 0.01666 0.01783 0.01945 0.02142 0.02154 Eigenvalues --- 0.02176 0.02238 0.02334 0.03209 0.04477 Eigenvalues --- 0.05195 0.06198 0.07144 0.09750 0.10075 Eigenvalues --- 0.10694 0.10836 0.12569 0.14059 0.15406 Eigenvalues --- 0.16005 0.16010 0.16026 0.16069 0.16330 Eigenvalues --- 0.19875 0.22388 0.23102 0.23530 0.24340 Eigenvalues --- 0.25152 0.25581 0.26505 0.30650 0.32194 Eigenvalues --- 0.33523 0.34153 0.34263 0.34313 0.34810 Eigenvalues --- 0.35086 0.35357 0.35514 0.36196 0.39351 Eigenvalues --- 0.42401 0.43757 0.46625 0.46816 0.47386 Eigenvalues --- 0.52476 0.53379 0.56226 0.73738 1.04135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 RFO step: Lambda=-6.82555346D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.81568 -2.00000 0.18432 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00421539 RMS(Int)= 0.00002251 Iteration 2 RMS(Cart)= 0.00002638 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 2.84789 -0.00003 -0.00002 -0.00008 -0.00010 2.84779 R2 2.86891 0.00000 -0.00005 -0.00006 -0.00011 2.86881 R3 2.06141 -0.00000 0.00006 0.00010 0.00016 2.06157 R4 2.07164 0.00002 -0.00004 -0.00003 -0.00007 2.07157 R5 2.62876 -0.00004 -0.00001 -0.00006 -0.00007 2.62869 R6 2.63594 0.00003 0.00002 0.00006 0.00008 2.63602 R7 2.62534 -0.00004 0.00004 0.00003 0.00007 2.62541 R8 2.04699 -0.00001 0.00001 0.00002 0.00004 2.04703 R9 2.63942 0.00002 -0.00003 -0.00006 -0.00008 2.63934 R10 2.04241 -0.00001 0.00000 -0.00000 -0.00000 2.04241 R11 2.64508 -0.00002 0.00003 -0.00001 0.00002 2.64510 R12 5.43426 -0.00001 -0.00006 -0.00013 -0.00019 5.43407 R13 2.56065 0.00005 -0.00002 0.00005 0.00003 2.56068 R14 2.61582 0.00000 -0.00003 -0.00008 -0.00011 2.61572 R15 3.61365 -0.00004 0.00005 -0.00001 0.00004 3.61368 R16 2.04635 -0.00002 0.00001 -0.00000 0.00001 2.04636 R17 5.39907 -0.00002 0.00013 0.00005 0.00018 5.39925 R18 2.68667 -0.00002 0.00000 -0.00002 -0.00002 2.68665 R19 2.05509 0.00000 -0.00001 0.00001 -0.00000 2.05509 R20 2.06678 0.00001 0.00000 0.00001 0.00001 2.06679 R21 2.06703 0.00001 -0.00000 0.00000 0.00000 2.06703 R22 2.56444 0.00002 0.00001 0.00004 0.00005 2.56449 R23 2.27126 -0.00002 0.00001 -0.00001 -0.00000 2.27126 R24 1.83377 -0.00000 -0.00001 -0.00002 -0.00003 1.83375 A1 2.00084 0.00004 0.00008 0.00019 0.00028 2.00112 A2 1.94163 -0.00002 0.00002 -0.00002 0.00000 1.94163 A3 1.93416 0.00001 0.00004 0.00024 0.00028 1.93445 A4 1.88754 -0.00002 -0.00023 -0.00043 -0.00065 1.88689 A5 1.84549 -0.00003 0.00021 0.00029 0.00050 1.84599 A6 1.84530 0.00000 -0.00015 -0.00032 -0.00047 1.84483 A7 2.12419 -0.00003 0.00000 -0.00008 -0.00008 2.12411 A8 2.09725 0.00002 -0.00002 0.00007 0.00005 2.09729 A9 2.06175 0.00001 0.00002 0.00002 0.00003 2.06178 A10 2.11504 0.00001 -0.00000 0.00004 0.00003 2.11507 A11 2.09295 -0.00001 0.00000 -0.00000 0.00000 2.09296 A12 2.07513 0.00000 -0.00000 -0.00003 -0.00003 2.07510 A13 2.10701 -0.00002 -0.00002 -0.00009 -0.00011 2.10690 A14 2.08080 -0.00001 0.00005 0.00010 0.00016 2.08096 A15 2.09538 0.00003 -0.00004 -0.00001 -0.00005 2.09533 A16 2.05926 0.00003 0.00001 0.00008 0.00009 2.05935 A17 2.67494 0.00002 0.00006 0.00013 0.00019 2.67513 A18 2.17263 -0.00002 0.00003 0.00003 0.00005 2.17269 A19 2.05129 -0.00002 -0.00004 -0.00011 -0.00015 2.05115 A20 1.43560 -0.00000 -0.00009 -0.00016 -0.00024 1.43536 A21 2.11174 -0.00003 0.00001 -0.00001 0.00000 2.11174 A22 2.11158 -0.00000 -0.00002 -0.00004 -0.00006 2.11152 A23 2.09657 0.00003 -0.00011 -0.00002 -0.00013 2.09644 A24 2.73490 -0.00001 -0.00006 -0.00008 -0.00014 2.73476 A25 2.07503 -0.00003 0.00013 0.00005 0.00019 2.07522 A26 1.45170 -0.00002 0.00017 0.00010 0.00027 1.45197 A27 0.87272 -0.00001 -0.00000 -0.00001 -0.00001 0.87271 A28 2.07051 -0.00007 0.00005 0.00000 0.00006 2.07057 A29 1.84310 0.00000 -0.00003 0.00003 -0.00000 1.84310 A30 1.94248 0.00001 0.00000 0.00000 0.00000 1.94249 A31 1.94297 0.00001 0.00000 0.00001 0.00001 1.94298 A32 1.91019 -0.00000 0.00000 -0.00002 -0.00002 1.91017 A33 1.90961 -0.00001 0.00001 -0.00001 0.00001 1.90962 A34 1.91400 -0.00001 0.00001 -0.00001 0.00000 1.91401 A35 1.93391 -0.00002 -0.00010 -0.00022 -0.00032 1.93359 A36 2.21067 0.00003 0.00010 0.00024 0.00034 2.21101 A37 2.13818 -0.00001 0.00002 -0.00002 -0.00000 2.13818 A38 1.86436 0.00000 -0.00002 0.00002 0.00000 1.86436 D1 1.24101 -0.00000 0.00123 0.00180 0.00304 1.24405 D2 -1.90035 -0.00000 0.00128 0.00192 0.00320 -1.89715 D3 -2.89378 -0.00001 0.00102 0.00137 0.00238 -2.89139 D4 0.24805 -0.00001 0.00106 0.00149 0.00255 0.25059 D5 -0.84610 -0.00001 0.00087 0.00111 0.00198 -0.84413 D6 2.29572 -0.00001 0.00091 0.00123 0.00214 2.29786 D7 2.81218 0.00000 0.00355 0.00758 0.01113 2.82332 D8 -0.35992 0.00000 0.00382 0.00798 0.01180 -0.34812 D9 0.63499 0.00001 0.00364 0.00780 0.01144 0.64643 D10 -2.53711 0.00001 0.00390 0.00820 0.01211 -2.52501 D11 -1.33508 0.00002 0.00381 0.00822 0.01203 -1.32305 D12 1.77600 0.00002 0.00408 0.00862 0.01270 1.78870 D13 -3.13993 -0.00000 0.00001 -0.00012 -0.00011 -3.14003 D14 -0.01029 -0.00000 -0.00005 0.00006 0.00001 -0.01028 D15 0.00144 -0.00000 -0.00003 -0.00024 -0.00027 0.00118 D16 3.13108 -0.00000 -0.00009 -0.00006 -0.00015 3.13093 D17 3.14132 -0.00001 0.00004 0.00043 0.00047 -3.14139 D18 -0.00179 0.00001 0.00020 -0.00004 0.00016 -0.00163 D19 -3.13665 0.00000 0.00059 0.00068 0.00127 -3.13538 D20 -0.00005 -0.00001 0.00008 0.00055 0.00063 0.00058 D21 3.14003 0.00001 0.00024 0.00007 0.00031 3.14034 D22 0.00516 0.00000 0.00063 0.00080 0.00143 0.00659 D23 -0.00074 0.00000 -0.00024 -0.00018 -0.00042 -0.00116 D24 3.13921 -0.00000 -0.00020 -0.00013 -0.00033 3.13887 D25 -3.13049 0.00000 -0.00018 -0.00036 -0.00054 -3.13103 D26 0.00945 -0.00000 -0.00014 -0.00031 -0.00045 0.00900 D27 -0.00135 0.00000 0.00044 0.00029 0.00074 -0.00061 D28 -0.00674 -0.00001 0.00029 0.00062 0.00091 -0.00583 D29 -3.13972 -0.00001 0.00010 0.00040 0.00050 -3.13921 D30 -3.14128 0.00001 0.00040 0.00024 0.00065 -3.14063 D31 3.13652 0.00000 0.00025 0.00057 0.00082 3.13734 D32 0.00354 -0.00000 0.00006 0.00036 0.00041 0.00395 D33 0.00274 -0.00001 -0.00039 0.00002 -0.00038 0.00236 D34 3.14133 0.00000 -0.00007 -0.00009 -0.00016 3.14117 D35 0.00745 0.00000 -0.00004 -0.00036 -0.00040 0.00705 D36 -3.14131 0.00001 0.00012 -0.00017 -0.00006 -3.14137 D37 -0.01611 0.00001 0.00026 0.00029 0.00054 -0.01557 D38 3.12869 -0.00000 -0.00009 0.00040 0.00031 3.12900 D39 3.12939 0.00001 0.00017 0.00019 0.00036 3.12975 D40 -0.00207 0.00001 0.00013 -0.00044 -0.00031 -0.00238 D41 3.14102 0.00000 -0.00002 0.00002 0.00000 3.14102 D42 -0.00686 -0.00000 -0.00053 -0.00052 -0.00105 -0.00791 D43 3.14059 -0.00001 -0.00019 0.00011 -0.00008 3.14052 D44 -3.13228 -0.00000 -0.00024 -0.00052 -0.00076 -3.13304 D45 -1.06101 -0.00000 -0.00026 -0.00053 -0.00079 -1.06180 D46 1.08008 -0.00000 -0.00024 -0.00053 -0.00077 1.07931 D47 3.09875 -0.00000 0.00044 0.00068 0.00112 3.09988 D48 -0.01382 -0.00000 0.00019 0.00029 0.00048 -0.01334 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.030121 0.001800 NO RMS Displacement 0.004214 0.001200 NO Predicted change in Energy=-3.337344D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154934 0.016886 -0.013938 2 6 0 -0.088400 0.031978 1.491501 3 6 0 1.111914 -0.144630 2.171981 4 6 0 1.160567 -0.130596 3.560366 5 6 0 0.000120 0.063520 4.312952 6 6 0 -1.206101 0.243113 3.625917 7 6 0 -1.247805 0.225962 2.242475 8 1 0 -2.199531 0.367893 1.745765 9 35 0 -2.823757 0.519519 4.607550 10 8 0 -0.040061 0.093669 5.667073 11 6 0 1.168991 -0.101670 6.389086 12 1 0 0.894484 -0.045558 7.439879 13 1 0 1.603486 -1.082948 6.178182 14 1 0 1.898891 0.680636 6.161728 15 1 0 2.109979 -0.273535 4.056663 16 1 0 2.028284 -0.307431 1.617747 17 6 0 0.051837 -1.349041 -0.643331 18 8 0 -0.407284 -1.365421 -1.920271 19 1 0 -0.213020 -2.246598 -2.277232 20 8 0 0.573981 -2.303415 -0.132355 21 1 0 -1.105678 0.414708 -0.371665 22 1 0 0.618219 0.663580 -0.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506985 0.000000 3 C 2.531647 1.391042 0.000000 4 C 3.811554 2.422096 1.389308 0.000000 5 C 4.329919 2.823015 2.421399 1.396676 0.000000 6 C 3.795350 2.418587 2.763597 2.396888 1.399729 7 C 2.515846 1.394924 2.389683 2.768434 2.422928 8 H 2.720319 2.152757 3.377870 3.851172 3.394342 9 Br 5.360355 4.174880 4.675745 4.170621 2.875587 10 O 5.682691 4.176307 3.687750 2.435163 1.355052 11 C 6.539537 5.058184 4.217710 2.828880 2.388279 12 H 7.527587 6.029533 5.273314 3.889557 3.254144 13 H 6.530239 5.105929 4.143878 2.820658 2.713715 14 H 6.541988 5.116747 4.149515 2.823173 2.721054 15 H 4.667330 3.392088 2.136534 1.080798 2.151928 16 H 2.744817 2.147437 1.083242 2.134941 3.393403 17 C 1.518106 2.546446 3.240424 4.514971 5.153906 18 O 2.368240 3.700622 4.532640 5.832696 6.407880 19 H 3.201442 4.405768 5.096000 6.359383 6.986601 20 O 2.434982 2.920568 3.203075 4.324513 5.068773 21 H 1.090937 2.157018 3.420630 4.571005 4.826154 22 H 1.096227 2.155902 2.782993 4.119112 4.835221 6 7 8 9 10 6 C 0.000000 7 C 1.384177 0.000000 8 H 2.130128 1.082888 0.000000 9 Br 1.912279 2.857162 2.932995 0.000000 10 O 2.355482 3.633733 4.484993 3.008803 0.000000 11 C 3.659923 4.810678 5.755680 4.416082 1.421713 12 H 4.363724 5.628155 6.493597 4.708154 2.008880 13 H 4.020730 5.033179 6.017823 4.963392 2.084924 14 H 4.032708 5.046679 6.032876 4.974417 2.085366 15 H 3.383615 3.849089 4.931891 5.027341 2.711260 16 H 3.846699 3.377507 4.283324 5.758911 4.564644 17 C 4.726928 3.535193 3.704632 6.271547 6.473875 18 O 5.829726 4.535134 4.433548 7.211434 7.735088 19 H 6.483212 5.254721 5.192908 7.865593 8.283643 20 O 4.876280 3.918734 4.284343 6.479219 6.305269 21 H 4.002523 2.624796 2.383740 5.268335 6.140436 22 H 4.480687 3.300847 3.581368 6.115168 6.173690 11 12 13 14 15 11 C 0.000000 12 H 1.087506 0.000000 13 H 1.093698 1.780657 0.000000 14 H 1.093823 1.780411 1.788230 0.000000 15 H 2.520951 3.602159 2.326484 2.320841 0.000000 16 H 4.852463 5.937280 4.645368 4.651965 2.440519 17 C 7.229029 8.230881 7.000818 7.337576 5.242385 18 O 8.551440 9.541962 8.349127 8.650058 6.576669 19 H 9.034143 10.024639 8.726270 9.178503 7.029048 20 O 6.908756 7.908183 6.509400 7.090517 4.901792 21 H 7.151819 8.076676 7.244517 7.196066 5.515815 22 H 6.898727 7.921431 6.920003 6.729640 4.834013 16 17 18 19 20 16 H 0.000000 17 C 3.178642 0.000000 18 O 4.423676 1.357069 0.000000 19 H 4.894351 1.882921 0.970377 0.000000 20 O 3.026847 1.201899 2.244852 2.285409 0.000000 21 H 3.781661 2.127076 2.460650 3.392724 3.204172 22 H 2.680614 2.100191 2.710203 3.538009 2.983740 21 22 21 H 0.000000 22 H 1.743308 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822765 -0.323610 -0.854813 2 6 0 1.423321 0.166982 -0.586707 3 6 0 1.122415 1.523967 -0.531538 4 6 0 -0.171357 1.964358 -0.281764 5 6 0 -1.209136 1.051691 -0.079879 6 6 0 -0.904261 -0.313195 -0.137979 7 6 0 0.387342 -0.745140 -0.385229 8 1 0 0.585281 -1.809136 -0.422360 9 35 0 -2.289062 -1.605554 0.124600 10 8 0 -2.496483 1.395805 0.166063 11 6 0 -2.829608 2.775651 0.245554 12 1 0 -3.896216 2.807425 0.455330 13 1 0 -2.284517 3.269905 1.054728 14 1 0 -2.629584 3.288243 -0.699797 15 1 0 -0.369227 3.026191 -0.243269 16 1 0 1.906678 2.257494 -0.673957 17 6 0 3.799010 -0.108529 0.287699 18 8 0 4.888286 -0.905585 0.146929 19 1 0 5.486960 -0.695163 0.881057 20 8 0 3.681875 0.670912 1.195064 21 1 0 2.827778 -1.384259 -1.110040 22 1 0 3.257648 0.191574 -1.719206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9333056 0.3006528 0.2388627 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1048.9836674338 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 2.04D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 8.79D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000492 0.000062 -0.000209 Ang= -0.06 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37513791 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030998 0.000016684 0.000070385 2 6 -0.000005580 -0.000027982 -0.000016335 3 6 -0.000041356 -0.000015990 0.000031102 4 6 0.000049411 0.000028039 -0.000011361 5 6 -0.000032516 -0.000002687 -0.000078393 6 6 -0.000064361 -0.000010730 0.000087032 7 6 0.000020562 0.000064268 -0.000072454 8 1 -0.000002108 -0.000004673 0.000067160 9 35 0.000042486 -0.000004888 -0.000052346 10 8 -0.000020464 -0.000013867 0.000075241 11 6 -0.000017108 0.000001378 -0.000049805 12 1 0.000002779 0.000000669 0.000003408 13 1 0.000008193 -0.000003217 0.000001438 14 1 0.000007478 0.000000948 0.000003133 15 1 0.000003745 0.000002664 -0.000030583 16 1 0.000000660 -0.000004108 -0.000002024 17 6 0.000060262 -0.000050918 0.000057455 18 8 -0.000009440 0.000001170 -0.000036093 19 1 0.000003710 0.000005731 -0.000002339 20 8 -0.000036571 0.000032605 -0.000026578 21 1 -0.000006454 -0.000018759 0.000017795 22 1 0.000005674 0.000003664 -0.000035840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087032 RMS 0.000034339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097025 RMS 0.000021553 Search for a local minimum. Step number 27 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 19 22 23 24 25 26 27 DE= -5.59D-07 DEPred=-3.34D-07 R= 1.67D+00 Trust test= 1.67D+00 RLast= 3.00D-02 DXMaxT set to 3.80D-01 ITU= 0 0 1 1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00037 0.00088 0.01349 0.01426 0.01567 Eigenvalues --- 0.01737 0.01814 0.01948 0.02145 0.02154 Eigenvalues --- 0.02186 0.02236 0.02373 0.03270 0.04473 Eigenvalues --- 0.05183 0.06241 0.07119 0.09763 0.10073 Eigenvalues --- 0.10566 0.10702 0.12495 0.14048 0.15596 Eigenvalues --- 0.16005 0.16014 0.16030 0.16064 0.16347 Eigenvalues --- 0.19718 0.22426 0.22971 0.23608 0.24372 Eigenvalues --- 0.25132 0.25692 0.26346 0.30708 0.32187 Eigenvalues --- 0.33720 0.34177 0.34273 0.34314 0.34778 Eigenvalues --- 0.35077 0.35427 0.35611 0.36154 0.39833 Eigenvalues --- 0.42406 0.43786 0.46391 0.46815 0.47586 Eigenvalues --- 0.52564 0.53374 0.54389 0.73042 1.04514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 RFO step: Lambda=-6.25163577D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.28095 1.71905 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00328972 RMS(Int)= 0.00001102 Iteration 2 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84779 -0.00005 0.00002 -0.00014 -0.00012 2.84767 R2 2.86881 0.00002 -0.00013 0.00004 -0.00008 2.86872 R3 2.06157 -0.00001 0.00010 0.00001 0.00011 2.06168 R4 2.07157 0.00002 -0.00006 0.00004 -0.00001 2.07156 R5 2.62869 -0.00004 0.00001 -0.00007 -0.00005 2.62863 R6 2.63602 0.00001 0.00007 -0.00001 0.00006 2.63608 R7 2.62541 -0.00006 0.00010 -0.00009 0.00001 2.62542 R8 2.04703 0.00000 0.00001 0.00001 0.00002 2.04705 R9 2.63934 0.00003 -0.00007 0.00004 -0.00003 2.63931 R10 2.04241 -0.00001 0.00003 -0.00004 -0.00001 2.04240 R11 2.64510 -0.00002 0.00002 -0.00004 -0.00001 2.64509 R12 5.43407 0.00000 -0.00015 -0.00002 -0.00017 5.43390 R13 2.56068 0.00003 -0.00008 0.00015 0.00007 2.56075 R14 2.61572 0.00003 -0.00011 0.00007 -0.00004 2.61567 R15 3.61368 -0.00005 0.00025 -0.00029 -0.00005 3.61364 R16 2.04636 -0.00003 0.00006 -0.00006 -0.00001 2.04636 R17 5.39925 -0.00002 0.00045 -0.00037 0.00008 5.39934 R18 2.68665 -0.00002 0.00002 -0.00005 -0.00003 2.68662 R19 2.05509 0.00000 -0.00001 0.00002 0.00000 2.05509 R20 2.06679 0.00001 -0.00000 0.00002 0.00001 2.06680 R21 2.06703 0.00001 -0.00001 0.00002 0.00000 2.06703 R22 2.56449 0.00004 -0.00000 0.00006 0.00005 2.56454 R23 2.27126 -0.00005 0.00003 -0.00004 -0.00001 2.27125 R24 1.83375 -0.00000 -0.00002 -0.00001 -0.00002 1.83372 A1 2.00112 0.00002 0.00021 0.00012 0.00033 2.00145 A2 1.94163 -0.00002 0.00006 -0.00012 -0.00006 1.94157 A3 1.93445 0.00002 0.00009 0.00023 0.00032 1.93477 A4 1.88689 -0.00000 -0.00037 -0.00015 -0.00052 1.88637 A5 1.84599 -0.00003 0.00040 -0.00011 0.00029 1.84628 A6 1.84483 0.00001 -0.00044 0.00002 -0.00042 1.84441 A7 2.12411 -0.00005 0.00009 -0.00018 -0.00009 2.12402 A8 2.09729 0.00004 -0.00014 0.00020 0.00006 2.09736 A9 2.06178 0.00001 0.00004 -0.00002 0.00002 2.06181 A10 2.11507 0.00002 -0.00006 0.00010 0.00004 2.11511 A11 2.09296 -0.00001 0.00006 -0.00007 -0.00000 2.09295 A12 2.07510 -0.00001 -0.00001 -0.00003 -0.00004 2.07506 A13 2.10690 -0.00001 0.00000 -0.00010 -0.00010 2.10680 A14 2.08096 -0.00002 0.00022 -0.00014 0.00008 2.08103 A15 2.09533 0.00004 -0.00022 0.00024 0.00002 2.09535 A16 2.05935 0.00003 0.00001 0.00009 0.00010 2.05945 A17 2.67513 -0.00000 0.00018 -0.00004 0.00015 2.67528 A18 2.17269 -0.00003 0.00009 -0.00007 0.00002 2.17271 A19 2.05115 0.00000 -0.00010 -0.00002 -0.00012 2.05102 A20 1.43536 0.00003 -0.00028 0.00011 -0.00017 1.43519 A21 2.11174 -0.00004 0.00005 -0.00007 -0.00002 2.11172 A22 2.11152 -0.00000 -0.00005 0.00000 -0.00004 2.11148 A23 2.09644 0.00004 -0.00039 0.00037 -0.00002 2.09642 A24 2.73476 -0.00000 -0.00014 0.00004 -0.00011 2.73465 A25 2.07522 -0.00004 0.00044 -0.00037 0.00006 2.07528 A26 1.45197 -0.00004 0.00053 -0.00041 0.00012 1.45210 A27 0.87271 -0.00001 -0.00003 0.00002 -0.00001 0.87270 A28 2.07057 -0.00010 0.00023 -0.00024 -0.00001 2.07055 A29 1.84310 0.00000 -0.00005 0.00006 0.00001 1.84311 A30 1.94249 0.00001 -0.00003 0.00005 0.00002 1.94251 A31 1.94298 0.00001 -0.00002 0.00004 0.00003 1.94301 A32 1.91017 -0.00000 0.00001 -0.00004 -0.00003 1.91014 A33 1.90962 -0.00001 0.00005 -0.00006 -0.00001 1.90960 A34 1.91401 -0.00001 0.00004 -0.00005 -0.00001 1.91399 A35 1.93359 -0.00002 -0.00022 -0.00009 -0.00031 1.93328 A36 2.21101 0.00002 0.00023 0.00010 0.00033 2.21134 A37 2.13818 -0.00000 0.00000 -0.00001 -0.00001 2.13817 A38 1.86436 0.00000 -0.00001 0.00002 0.00001 1.86437 D1 1.24405 -0.00001 -0.00038 -0.00026 -0.00064 1.24342 D2 -1.89715 -0.00001 -0.00019 -0.00042 -0.00062 -1.89777 D3 -2.89139 -0.00001 -0.00066 -0.00047 -0.00113 -2.89253 D4 0.25059 -0.00001 -0.00048 -0.00064 -0.00111 0.24948 D5 -0.84413 -0.00000 -0.00111 -0.00038 -0.00149 -0.84561 D6 2.29786 -0.00000 -0.00093 -0.00054 -0.00147 2.29639 D7 2.82332 -0.00000 0.00649 0.00261 0.00910 2.83242 D8 -0.34812 -0.00000 0.00681 0.00275 0.00957 -0.33855 D9 0.64643 0.00001 0.00655 0.00281 0.00935 0.65578 D10 -2.52501 0.00001 0.00687 0.00295 0.00982 -2.51519 D11 -1.32305 0.00002 0.00703 0.00290 0.00993 -1.31312 D12 1.78870 0.00002 0.00735 0.00304 0.01039 1.79909 D13 -3.14003 -0.00000 -0.00005 -0.00020 -0.00025 -3.14029 D14 -0.01028 -0.00000 -0.00009 -0.00011 -0.00020 -0.01047 D15 0.00118 -0.00000 -0.00023 -0.00004 -0.00027 0.00090 D16 3.13093 -0.00000 -0.00027 0.00005 -0.00022 3.13072 D17 -3.14139 -0.00001 0.00052 -0.00004 0.00048 -3.14091 D18 -0.00163 0.00000 0.00016 0.00014 0.00030 -0.00133 D19 -3.13538 -0.00001 0.00161 -0.00050 0.00112 -3.13426 D20 0.00058 -0.00001 0.00069 -0.00019 0.00050 0.00108 D21 3.14034 0.00000 0.00034 -0.00001 0.00032 3.14066 D22 0.00659 -0.00001 0.00179 -0.00066 0.00114 0.00773 D23 -0.00116 0.00001 -0.00064 0.00038 -0.00026 -0.00142 D24 3.13887 -0.00000 -0.00038 0.00005 -0.00032 3.13855 D25 -3.13103 0.00001 -0.00061 0.00028 -0.00032 -3.13135 D26 0.00900 -0.00000 -0.00034 -0.00004 -0.00038 0.00862 D27 -0.00061 -0.00000 0.00104 -0.00047 0.00057 -0.00004 D28 -0.00583 -0.00001 0.00118 -0.00049 0.00070 -0.00513 D29 -3.13921 -0.00001 0.00066 -0.00038 0.00029 -3.13893 D30 -3.14063 0.00000 0.00077 -0.00014 0.00063 -3.14000 D31 3.13734 -0.00001 0.00092 -0.00016 0.00076 3.13810 D32 0.00395 -0.00001 0.00040 -0.00005 0.00035 0.00430 D33 0.00236 -0.00001 -0.00058 0.00024 -0.00034 0.00202 D34 3.14117 0.00000 -0.00024 0.00015 -0.00008 3.14109 D35 0.00705 0.00001 -0.00048 0.00015 -0.00033 0.00672 D36 -3.14137 0.00001 -0.00005 0.00006 0.00001 -3.14136 D37 -0.01557 0.00001 0.00049 0.00011 0.00059 -0.01497 D38 3.12900 -0.00000 0.00012 0.00020 0.00031 3.12932 D39 3.12975 0.00001 0.00025 0.00016 0.00041 3.13016 D40 -0.00238 0.00001 -0.00028 0.00009 -0.00019 -0.00257 D41 3.14102 -0.00000 0.00007 -0.00008 -0.00001 3.14100 D42 -0.00791 0.00001 -0.00136 0.00056 -0.00080 -0.00871 D43 3.14052 -0.00000 -0.00009 0.00000 -0.00009 3.14042 D44 -3.13304 -0.00000 -0.00071 -0.00001 -0.00071 -3.13375 D45 -1.06180 0.00000 -0.00074 0.00001 -0.00073 -1.06253 D46 1.07931 0.00000 -0.00072 0.00001 -0.00072 1.07859 D47 3.09988 -0.00001 0.00080 -0.00005 0.00075 3.10063 D48 -0.01334 -0.00000 0.00049 -0.00019 0.00030 -0.01303 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.017125 0.001800 NO RMS Displacement 0.003290 0.001200 NO Predicted change in Energy=-2.803253D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156362 0.016108 -0.013462 2 6 0 -0.089425 0.031164 1.491896 3 6 0 1.111047 -0.145856 2.171933 4 6 0 1.160303 -0.131580 3.560298 5 6 0 0.000254 0.063531 4.313212 6 6 0 -1.206234 0.243163 3.626670 7 6 0 -1.248547 0.225499 2.243275 8 1 0 -2.200424 0.367456 1.746869 9 35 0 -2.823207 0.520718 4.609055 10 8 0 -0.039443 0.094322 5.667369 11 6 0 1.169870 -0.100639 6.389018 12 1 0 0.895884 -0.043303 7.439883 13 1 0 1.603946 -1.082300 6.178997 14 1 0 1.899946 0.681163 6.160487 15 1 0 2.109770 -0.275153 4.056292 16 1 0 2.027145 -0.309132 1.617367 17 6 0 0.050591 -1.349489 -0.643403 18 8 0 -0.398657 -1.361832 -1.923925 19 1 0 -0.205406 -2.243245 -2.280818 20 8 0 0.564919 -2.306831 -0.130066 21 1 0 -1.107594 0.413221 -0.370859 22 1 0 0.615805 0.663639 -0.444924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506921 0.000000 3 C 2.531504 1.391013 0.000000 4 C 3.811454 2.422105 1.389312 0.000000 5 C 4.329768 2.822926 2.421318 1.396661 0.000000 6 C 3.795306 2.418567 2.763582 2.396942 1.399721 7 C 2.515864 1.394955 2.389703 2.768504 2.422887 8 H 2.720367 2.152770 3.377870 3.851239 3.394329 9 Br 5.360443 4.174914 4.675707 4.170579 2.875495 10 O 5.682572 4.176249 3.687734 2.435194 1.355088 11 C 6.539440 5.058161 4.217737 2.828905 2.388289 12 H 7.527490 6.029505 5.273339 3.889587 3.254173 13 H 6.530830 5.106488 4.144447 2.821041 2.714022 14 H 6.541280 5.116232 4.149082 2.822872 2.720795 15 H 4.667235 3.392110 2.136580 1.080792 2.151923 16 H 2.744647 2.147420 1.083254 2.134930 3.393339 17 C 1.518061 2.546627 3.240280 4.515071 5.154337 18 O 2.367973 3.701878 4.531430 5.832717 6.410357 19 H 3.201247 4.406786 5.095006 6.359476 6.988902 20 O 2.435136 2.919786 3.204259 4.324927 5.067562 21 H 1.090996 2.156964 3.420633 4.571013 4.825985 22 H 1.096220 2.156072 2.783611 4.119546 4.835173 6 7 8 9 10 6 C 0.000000 7 C 1.384155 0.000000 8 H 2.130145 1.082885 0.000000 9 Br 1.912255 2.857205 2.933165 0.000000 10 O 2.355420 3.633671 4.484948 3.008519 0.000000 11 C 3.659868 4.810644 5.755653 4.415769 1.421698 12 H 4.363663 5.628106 6.493555 4.707797 2.008877 13 H 4.020987 5.033584 6.018205 4.963272 2.084930 14 H 4.032422 5.046305 6.032535 4.974019 2.085372 15 H 3.383653 3.849153 4.931952 5.027248 2.711309 16 H 3.846696 3.377537 4.283326 5.758886 4.564656 17 C 4.727544 3.535712 3.705181 6.272535 6.474453 18 O 5.834150 4.539547 4.439767 7.218190 7.738034 19 H 6.487087 5.258351 5.197895 7.871640 8.286461 20 O 4.873656 3.915879 4.280399 6.475623 6.304050 21 H 4.002361 2.624653 2.383515 5.268247 6.140264 22 H 4.480458 3.300635 3.580897 6.114731 6.173621 11 12 13 14 15 11 C 0.000000 12 H 1.087508 0.000000 13 H 1.093704 1.780646 0.000000 14 H 1.093825 1.780406 1.788228 0.000000 15 H 2.521007 3.602216 2.326633 2.320819 0.000000 16 H 4.852530 5.937349 4.646005 4.651538 2.440561 17 C 7.229616 8.231656 7.002103 7.337341 5.242284 18 O 8.553123 9.544384 8.351402 8.649574 6.575415 19 H 9.035939 10.027194 8.728689 9.178251 7.027972 20 O 6.908814 7.908049 6.510249 7.090943 4.903048 21 H 7.151702 8.076511 7.244974 7.195525 5.515882 22 H 6.898832 7.921389 6.921059 6.729100 4.834688 16 17 18 19 20 16 H 0.000000 17 C 3.178079 0.000000 18 O 4.419665 1.357098 0.000000 19 H 4.890902 1.882940 0.970364 0.000000 20 O 3.030252 1.201894 2.244867 2.285427 0.000000 21 H 3.781723 2.126692 2.462807 3.393920 3.202181 22 H 2.681643 2.100368 2.705385 3.534808 2.987543 21 22 21 H 0.000000 22 H 1.743071 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822610 -0.324844 -0.853668 2 6 0 1.423332 0.166090 -0.585681 3 6 0 1.122876 1.523152 -0.530672 4 6 0 -0.170804 1.964053 -0.281303 5 6 0 -1.208948 1.051696 -0.079997 6 6 0 -0.904504 -0.313303 -0.137545 7 6 0 0.387047 -0.745715 -0.384126 8 1 0 0.584740 -1.809768 -0.420847 9 35 0 -2.290000 -1.604991 0.124489 10 8 0 -2.496376 1.396165 0.165224 11 6 0 -2.829294 2.776099 0.243788 12 1 0 -3.896128 2.808194 0.452371 13 1 0 -2.285014 3.270582 1.053377 14 1 0 -2.628120 3.288292 -0.701538 15 1 0 -0.368304 3.025942 -0.242615 16 1 0 1.907430 2.256411 -0.672956 17 6 0 3.799408 -0.109329 0.288230 18 8 0 4.893523 -0.898605 0.141024 19 1 0 5.491986 -0.688792 0.875482 20 8 0 3.678883 0.664112 1.200267 21 1 0 2.827434 -1.385844 -1.107692 22 1 0 3.257397 0.188886 -1.718966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9339761 0.3004882 0.2388192 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1048.9734940288 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 2.04D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 8.79D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 0.000027 0.000023 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37513825 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027345 0.000035700 0.000059971 2 6 -0.000046018 -0.000050009 -0.000020266 3 6 -0.000026656 -0.000015173 0.000040151 4 6 0.000037684 0.000039094 -0.000020167 5 6 -0.000044354 -0.000034625 -0.000031697 6 6 -0.000056284 0.000004115 0.000086555 7 6 0.000051402 0.000079076 -0.000091905 8 1 -0.000004044 -0.000000594 0.000069245 9 35 0.000030515 -0.000009509 -0.000058438 10 8 -0.000006507 -0.000010077 0.000054825 11 6 -0.000009897 -0.000003311 -0.000043726 12 1 0.000002033 -0.000000507 0.000002659 13 1 0.000006953 -0.000001188 -0.000000797 14 1 0.000005358 0.000001793 0.000002650 15 1 0.000009087 0.000013839 -0.000031274 16 1 0.000002512 -0.000006262 -0.000001489 17 6 0.000068162 -0.000072829 0.000066974 18 8 -0.000014258 -0.000001258 -0.000040943 19 1 0.000003101 0.000004328 -0.000002431 20 8 -0.000038833 0.000048650 -0.000031972 21 1 -0.000005178 -0.000018562 0.000018033 22 1 0.000007874 -0.000002691 -0.000025956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091905 RMS 0.000036359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099011 RMS 0.000022255 Search for a local minimum. Step number 28 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 19 22 23 24 25 26 27 28 DE= -3.33D-07 DEPred=-2.80D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.41D-02 DXMaxT set to 3.80D-01 ITU= 0 0 0 1 1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00033 0.00069 0.01350 0.01429 0.01547 Eigenvalues --- 0.01733 0.01816 0.01950 0.02145 0.02157 Eigenvalues --- 0.02191 0.02241 0.02382 0.03332 0.04484 Eigenvalues --- 0.05174 0.06270 0.07085 0.09469 0.10047 Eigenvalues --- 0.10107 0.10697 0.12473 0.14001 0.15241 Eigenvalues --- 0.16005 0.16013 0.16028 0.16060 0.16240 Eigenvalues --- 0.19547 0.22512 0.22941 0.23581 0.24227 Eigenvalues --- 0.25000 0.25561 0.25949 0.30728 0.31930 Eigenvalues --- 0.33320 0.34154 0.34272 0.34314 0.34667 Eigenvalues --- 0.35044 0.35254 0.35491 0.36081 0.39032 Eigenvalues --- 0.42294 0.43711 0.45237 0.46815 0.47668 Eigenvalues --- 0.52637 0.53066 0.53402 0.71276 1.03910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 RFO step: Lambda=-5.59003036D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.25159 -2.00000 0.74841 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00356856 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84767 -0.00005 -0.00007 -0.00013 -0.00020 2.84746 R2 2.86872 0.00003 -0.00003 0.00004 0.00001 2.86873 R3 2.06168 -0.00001 0.00002 0.00003 0.00005 2.06174 R4 2.07156 0.00001 0.00004 0.00002 0.00005 2.07161 R5 2.62863 -0.00003 -0.00002 -0.00002 -0.00004 2.62859 R6 2.63608 -0.00001 0.00001 -0.00004 -0.00002 2.63606 R7 2.62542 -0.00006 -0.00005 -0.00007 -0.00012 2.62530 R8 2.04705 0.00000 0.00000 0.00001 0.00001 2.04706 R9 2.63931 0.00003 0.00002 0.00003 0.00006 2.63936 R10 2.04240 -0.00001 -0.00001 -0.00003 -0.00004 2.04236 R11 2.64509 -0.00002 -0.00004 -0.00005 -0.00009 2.64500 R12 5.43390 0.00001 -0.00008 -0.00003 -0.00011 5.43379 R13 2.56075 0.00001 0.00006 0.00010 0.00016 2.56091 R14 2.61567 0.00004 0.00003 0.00006 0.00009 2.61577 R15 3.61364 -0.00005 -0.00009 -0.00019 -0.00028 3.61336 R16 2.04636 -0.00003 -0.00002 -0.00004 -0.00006 2.04629 R17 5.39934 -0.00002 -0.00003 -0.00024 -0.00027 5.39906 R18 2.68662 -0.00001 -0.00002 -0.00004 -0.00006 2.68656 R19 2.05509 0.00000 0.00001 0.00001 0.00001 2.05511 R20 2.06680 0.00000 0.00001 0.00001 0.00002 2.06682 R21 2.06703 0.00000 0.00000 0.00001 0.00002 2.06704 R22 2.56454 0.00004 0.00003 0.00008 0.00012 2.56466 R23 2.27125 -0.00007 -0.00001 -0.00005 -0.00006 2.27119 R24 1.83372 -0.00000 -0.00001 -0.00001 -0.00002 1.83370 A1 2.00145 0.00000 0.00021 0.00015 0.00036 2.00181 A2 1.94157 -0.00001 -0.00008 -0.00009 -0.00017 1.94141 A3 1.93477 0.00002 0.00019 0.00026 0.00045 1.93522 A4 1.88637 0.00000 -0.00017 -0.00026 -0.00044 1.88593 A5 1.84628 -0.00002 -0.00001 0.00001 -0.00000 1.84628 A6 1.84441 0.00001 -0.00017 -0.00009 -0.00026 1.84414 A7 2.12402 -0.00005 -0.00005 -0.00012 -0.00017 2.12385 A8 2.09736 0.00005 0.00005 0.00015 0.00019 2.09755 A9 2.06181 0.00000 0.00000 -0.00003 -0.00002 2.06178 A10 2.11511 0.00002 0.00003 0.00007 0.00010 2.11522 A11 2.09295 -0.00001 -0.00001 -0.00004 -0.00005 2.09290 A12 2.07506 -0.00001 -0.00002 -0.00003 -0.00005 2.07501 A13 2.10680 -0.00001 -0.00005 -0.00006 -0.00011 2.10668 A14 2.08103 -0.00003 -0.00002 -0.00009 -0.00011 2.08092 A15 2.09535 0.00003 0.00007 0.00016 0.00023 2.09558 A16 2.05945 0.00001 0.00006 0.00005 0.00011 2.05956 A17 2.67528 -0.00001 0.00004 -0.00003 0.00001 2.67529 A18 2.17271 -0.00003 -0.00002 -0.00006 -0.00008 2.17263 A19 2.05102 0.00002 -0.00004 0.00001 -0.00003 2.05099 A20 1.43519 0.00005 -0.00003 0.00009 0.00006 1.43525 A21 2.11172 -0.00003 -0.00003 -0.00005 -0.00008 2.11164 A22 2.11148 0.00000 -0.00001 0.00002 0.00001 2.11148 A23 2.09642 0.00004 0.00007 0.00026 0.00034 2.09676 A24 2.73465 0.00000 -0.00003 0.00004 0.00001 2.73466 A25 2.07528 -0.00004 -0.00006 -0.00028 -0.00034 2.07494 A26 1.45210 -0.00004 -0.00004 -0.00030 -0.00035 1.45175 A27 0.87270 -0.00000 -0.00000 0.00001 0.00001 0.87271 A28 2.07055 -0.00010 -0.00006 -0.00019 -0.00025 2.07031 A29 1.84311 0.00000 0.00001 0.00003 0.00005 1.84316 A30 1.94251 0.00001 0.00002 0.00004 0.00006 1.94256 A31 1.94301 0.00000 0.00002 0.00003 0.00005 1.94306 A32 1.91014 -0.00000 -0.00002 -0.00002 -0.00005 1.91010 A33 1.90960 -0.00000 -0.00002 -0.00004 -0.00006 1.90955 A34 1.91399 -0.00001 -0.00002 -0.00003 -0.00005 1.91394 A35 1.93328 -0.00001 -0.00015 -0.00016 -0.00031 1.93297 A36 2.21134 0.00001 0.00016 0.00018 0.00034 2.21169 A37 2.13817 -0.00000 -0.00001 -0.00001 -0.00002 2.13815 A38 1.86437 0.00000 0.00001 0.00001 0.00002 1.86439 D1 1.24342 -0.00001 -0.00307 -0.00134 -0.00441 1.23901 D2 -1.89777 -0.00001 -0.00317 -0.00154 -0.00470 -1.90247 D3 -2.89253 -0.00001 -0.00320 -0.00165 -0.00485 -2.89738 D4 0.24948 -0.00001 -0.00330 -0.00185 -0.00515 0.24433 D5 -0.84561 0.00000 -0.00334 -0.00166 -0.00500 -0.85061 D6 2.29639 0.00000 -0.00344 -0.00185 -0.00529 2.29110 D7 2.83242 -0.00000 0.00306 0.00389 0.00695 2.83937 D8 -0.33855 -0.00000 0.00314 0.00411 0.00725 -0.33131 D9 0.65578 0.00001 0.00314 0.00411 0.00725 0.66303 D10 -2.51519 0.00001 0.00323 0.00432 0.00755 -2.50764 D11 -1.31312 0.00001 0.00342 0.00433 0.00775 -1.30537 D12 1.79909 0.00001 0.00350 0.00454 0.00804 1.80714 D13 -3.14029 -0.00000 -0.00024 -0.00010 -0.00034 -3.14062 D14 -0.01047 0.00000 -0.00025 -0.00008 -0.00034 -0.01081 D15 0.00090 0.00000 -0.00014 0.00010 -0.00005 0.00085 D16 3.13072 0.00000 -0.00016 0.00011 -0.00005 3.13067 D17 -3.14091 -0.00001 0.00025 -0.00012 0.00013 -3.14078 D18 -0.00133 0.00000 0.00026 0.00012 0.00038 -0.00094 D19 -3.13426 -0.00002 0.00044 -0.00045 -0.00000 -3.13427 D20 0.00108 -0.00001 0.00016 -0.00031 -0.00016 0.00092 D21 3.14066 0.00000 0.00017 -0.00007 0.00010 3.14076 D22 0.00773 -0.00002 0.00035 -0.00064 -0.00029 0.00744 D23 -0.00142 0.00001 -0.00001 0.00025 0.00023 -0.00119 D24 3.13855 0.00000 -0.00015 0.00001 -0.00014 3.13841 D25 -3.13135 0.00001 0.00000 0.00023 0.00023 -3.13112 D26 0.00862 0.00000 -0.00014 -0.00001 -0.00014 0.00847 D27 -0.00004 -0.00001 0.00016 -0.00036 -0.00020 -0.00025 D28 -0.00513 -0.00002 0.00019 -0.00052 -0.00033 -0.00545 D29 -3.13893 -0.00001 -0.00002 -0.00039 -0.00040 -3.13933 D30 -3.14000 -0.00000 0.00030 -0.00013 0.00017 -3.13983 D31 3.13810 -0.00001 0.00033 -0.00028 0.00005 3.13815 D32 0.00430 -0.00001 0.00013 -0.00015 -0.00002 0.00428 D33 0.00202 0.00000 -0.00015 0.00015 0.00000 0.00202 D34 3.14109 0.00000 0.00001 0.00017 0.00018 3.14128 D35 0.00672 0.00001 -0.00011 0.00025 0.00013 0.00685 D36 -3.14136 0.00001 0.00006 0.00014 0.00020 -3.14116 D37 -0.01497 0.00000 0.00034 0.00023 0.00057 -0.01440 D38 3.12932 -0.00000 0.00016 0.00021 0.00037 3.12969 D39 3.13016 0.00000 0.00024 0.00029 0.00054 3.13069 D40 -0.00257 0.00001 -0.00001 0.00019 0.00018 -0.00239 D41 3.14100 -0.00000 -0.00002 -0.00005 -0.00007 3.14093 D42 -0.00871 0.00001 -0.00022 0.00046 0.00024 -0.00847 D43 3.14042 -0.00000 -0.00006 -0.00003 -0.00010 3.14033 D44 -3.13375 0.00000 -0.00032 -0.00006 -0.00038 -3.13414 D45 -1.06253 0.00000 -0.00033 -0.00005 -0.00038 -1.06291 D46 1.07859 0.00000 -0.00032 -0.00005 -0.00037 1.07822 D47 3.10063 -0.00000 0.00010 0.00023 0.00033 3.10096 D48 -0.01303 -0.00000 0.00002 0.00002 0.00004 -0.01299 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.019383 0.001800 NO RMS Displacement 0.003569 0.001200 NO Predicted change in Energy=-2.706136D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159097 0.015099 -0.012864 2 6 0 -0.091515 0.030529 1.492354 3 6 0 1.109111 -0.147821 2.171728 4 6 0 1.159397 -0.132847 3.559988 5 6 0 0.000024 0.064086 4.313525 6 6 0 -1.206667 0.245039 3.627783 7 6 0 -1.249865 0.226892 2.244372 8 1 0 -2.202011 0.369866 1.748846 9 35 0 -2.822573 0.525238 4.610884 10 8 0 -0.038768 0.095229 5.667787 11 6 0 1.170997 -0.100624 6.388376 12 1 0 0.898113 -0.042464 7.439490 13 1 0 1.603899 -1.082843 6.178489 14 1 0 1.901712 0.680285 6.158792 15 1 0 2.109033 -0.277650 4.055254 16 1 0 2.024603 -0.312724 1.616631 17 6 0 0.051790 -1.349696 -0.643249 18 8 0 -0.390251 -1.360200 -1.926358 19 1 0 -0.195149 -2.241140 -2.283379 20 8 0 0.563073 -2.307808 -0.128389 21 1 0 -1.111988 0.408808 -0.369689 22 1 0 0.610312 0.665366 -0.445207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506814 0.000000 3 C 2.531271 1.390992 0.000000 4 C 3.811244 2.422102 1.389251 0.000000 5 C 4.329591 2.822855 2.421213 1.396691 0.000000 6 C 3.795337 2.418601 2.763559 2.397009 1.399675 7 C 2.515898 1.394943 2.389656 2.768538 2.422834 8 H 2.720842 2.152935 3.377922 3.851235 3.394118 9 Br 5.360353 4.174763 4.675535 4.170557 2.875437 10 O 5.682490 4.176267 3.687699 2.435249 1.355175 11 C 6.538992 5.057882 4.217367 2.828596 2.388161 12 H 7.527190 6.029355 5.273039 3.889342 3.254162 13 H 6.530427 5.106259 4.144058 2.820749 2.714028 14 H 6.540546 5.115738 4.148573 2.822410 2.720501 15 H 4.666872 3.392025 2.136438 1.080770 2.152070 16 H 2.744316 2.147376 1.083260 2.134847 3.393250 17 C 1.518066 2.546834 3.238291 4.513836 5.154714 18 O 2.367771 3.702832 4.529046 5.831620 6.412258 19 H 3.201117 4.407650 5.092254 6.358036 6.990801 20 O 2.435318 2.919437 3.202224 4.323214 5.066903 21 H 1.091024 2.156772 3.420806 4.571098 4.825754 22 H 1.096248 2.156322 2.785395 4.120707 4.835238 6 7 8 9 10 6 C 0.000000 7 C 1.384204 0.000000 8 H 2.129951 1.082852 0.000000 9 Br 1.912107 2.857061 2.932660 0.000000 10 O 2.355430 3.633712 4.484768 3.008575 0.000000 11 C 3.659733 4.810469 5.755326 4.415857 1.421668 12 H 4.363699 5.628109 6.493397 4.708164 2.008890 13 H 4.021026 5.033553 6.018060 4.963564 2.084952 14 H 4.032055 5.045858 6.031958 4.973824 2.085387 15 H 3.383755 3.849162 4.931925 5.027334 2.711521 16 H 3.846679 3.377482 4.283419 5.758719 4.564623 17 C 4.729546 3.538120 3.709263 6.275608 6.474966 18 O 5.838819 4.544534 4.447778 7.225414 7.740340 19 H 6.492002 5.263472 5.206120 7.879535 8.288794 20 O 4.874200 3.916816 4.282480 6.476840 6.303368 21 H 4.001945 2.624008 2.382825 5.267424 6.140134 22 H 4.479658 3.299448 3.579156 6.112970 6.173740 11 12 13 14 15 11 C 0.000000 12 H 1.087515 0.000000 13 H 1.093715 1.780631 0.000000 14 H 1.093833 1.780383 1.788212 0.000000 15 H 2.520855 3.602041 2.326290 2.320667 0.000000 16 H 4.852131 5.936978 4.645495 4.651064 2.440336 17 C 7.228870 8.231391 7.001169 7.335584 5.239987 18 O 8.553294 9.545440 8.351174 8.647909 6.572520 19 H 9.035901 10.028140 8.728197 9.176154 7.024444 20 O 6.907203 7.906758 6.508499 7.088673 4.900449 21 H 7.151433 8.076350 7.244287 7.195634 5.516006 22 H 6.899201 7.921636 6.922196 6.729097 4.836279 16 17 18 19 20 16 H 0.000000 17 C 3.174014 0.000000 18 O 4.413785 1.357159 0.000000 19 H 4.884277 1.882997 0.970353 0.000000 20 O 3.026801 1.201861 2.244879 2.285460 0.000000 21 H 3.782100 2.126394 2.464450 3.394853 3.200634 22 H 2.684783 2.100392 2.701454 3.532056 2.990380 21 22 21 H 0.000000 22 H 1.742942 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821931 -0.330195 -0.851407 2 6 0 1.423217 0.162415 -0.584160 3 6 0 1.124495 1.519873 -0.530012 4 6 0 -0.168673 1.962694 -0.281730 5 6 0 -1.208094 1.051755 -0.080386 6 6 0 -0.905529 -0.313653 -0.137016 7 6 0 0.385611 -0.747907 -0.382782 8 1 0 0.581579 -1.812274 -0.418687 9 35 0 -2.292676 -1.603367 0.124921 10 8 0 -2.495207 1.398126 0.164292 11 6 0 -2.826031 2.778614 0.241411 12 1 0 -3.892934 2.812594 0.449384 13 1 0 -2.281452 3.273058 1.050836 14 1 0 -2.623582 3.289678 -0.704262 15 1 0 -0.364563 3.024879 -0.243601 16 1 0 1.910136 2.252006 -0.672145 17 6 0 3.800467 -0.109969 0.288107 18 8 0 4.897844 -0.894245 0.137923 19 1 0 5.497158 -0.681976 0.870963 20 8 0 3.678720 0.662606 1.200672 21 1 0 2.825982 -1.392494 -1.100080 22 1 0 3.256137 0.178703 -1.719882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9348387 0.3002709 0.2387102 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1048.9520445852 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 2.05D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 8.79D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000343 -0.000009 0.000272 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37513866 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014208 0.000025921 0.000008026 2 6 -0.000064569 -0.000044751 -0.000012639 3 6 0.000017473 -0.000005425 0.000023672 4 6 -0.000003513 0.000024996 -0.000018466 5 6 -0.000030545 -0.000045111 0.000048049 6 6 -0.000007637 0.000012656 0.000023706 7 6 0.000056835 0.000055877 -0.000046656 8 1 -0.000005023 0.000002501 0.000023040 9 35 -0.000003371 -0.000006787 -0.000026433 10 8 0.000014486 -0.000001807 -0.000007541 11 6 0.000005895 -0.000006120 -0.000004703 12 1 -0.000001005 -0.000001681 -0.000000388 13 1 0.000000329 0.000001878 -0.000002590 14 1 -0.000001088 0.000001326 0.000000538 15 1 0.000008784 0.000018642 -0.000009464 16 1 0.000000779 -0.000004805 0.000001664 17 6 0.000033716 -0.000044397 0.000036149 18 8 -0.000005971 0.000001018 -0.000023447 19 1 -0.000000807 0.000000159 0.000000138 20 8 -0.000020945 0.000029017 -0.000017243 21 1 -0.000005630 -0.000010822 0.000004850 22 1 -0.000002403 -0.000002285 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064569 RMS 0.000022270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039377 RMS 0.000010733 Search for a local minimum. Step number 29 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 19 22 23 24 25 26 27 28 29 DE= -4.10D-07 DEPred=-2.71D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 2.20D-02 DXMaxT set to 3.80D-01 ITU= 0 0 0 0 1 1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00030 0.00061 0.01348 0.01401 0.01433 Eigenvalues --- 0.01633 0.01784 0.01949 0.02143 0.02162 Eigenvalues --- 0.02178 0.02265 0.02309 0.03413 0.04503 Eigenvalues --- 0.05177 0.06224 0.07131 0.08894 0.10072 Eigenvalues --- 0.10104 0.10697 0.12535 0.14046 0.14795 Eigenvalues --- 0.16005 0.16012 0.16025 0.16076 0.16210 Eigenvalues --- 0.19670 0.22479 0.23262 0.23491 0.24132 Eigenvalues --- 0.24735 0.25456 0.26314 0.30604 0.31850 Eigenvalues --- 0.33096 0.34149 0.34264 0.34313 0.34723 Eigenvalues --- 0.34998 0.35140 0.35500 0.36095 0.38335 Eigenvalues --- 0.42301 0.43691 0.45144 0.46820 0.47649 Eigenvalues --- 0.52377 0.53389 0.55089 0.70862 1.03187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.49974479D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.81493 -1.01580 0.20087 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00233097 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84746 -0.00001 -0.00014 0.00004 -0.00010 2.84736 R2 2.86873 0.00002 0.00002 0.00002 0.00004 2.86877 R3 2.06174 -0.00000 0.00002 0.00001 0.00003 2.06177 R4 2.07161 -0.00000 0.00005 -0.00003 0.00001 2.07162 R5 2.62859 0.00002 -0.00002 0.00005 0.00003 2.62863 R6 2.63606 -0.00003 -0.00003 -0.00005 -0.00008 2.63598 R7 2.62530 -0.00002 -0.00010 0.00001 -0.00009 2.62522 R8 2.04706 0.00000 0.00000 -0.00001 -0.00000 2.04706 R9 2.63936 0.00001 0.00005 0.00001 0.00006 2.63943 R10 2.04236 0.00000 -0.00003 0.00001 -0.00002 2.04234 R11 2.64500 -0.00000 -0.00007 0.00000 -0.00007 2.64494 R12 5.43379 0.00001 -0.00005 0.00009 0.00003 5.43382 R13 2.56091 -0.00002 0.00012 -0.00007 0.00005 2.56096 R14 2.61577 0.00003 0.00008 0.00001 0.00010 2.61586 R15 3.61336 -0.00001 -0.00022 0.00008 -0.00013 3.61323 R16 2.04629 -0.00001 -0.00005 0.00001 -0.00004 2.04626 R17 5.39906 -0.00001 -0.00024 0.00003 -0.00021 5.39886 R18 2.68656 0.00000 -0.00004 0.00002 -0.00002 2.68654 R19 2.05511 -0.00000 0.00001 -0.00001 0.00001 2.05511 R20 2.06682 -0.00000 0.00001 -0.00001 0.00000 2.06683 R21 2.06704 0.00000 0.00001 -0.00000 0.00001 2.06705 R22 2.56466 0.00002 0.00008 0.00001 0.00010 2.56475 R23 2.27119 -0.00004 -0.00005 -0.00001 -0.00006 2.27113 R24 1.83370 -0.00000 -0.00001 0.00000 -0.00001 1.83369 A1 2.00181 -0.00000 0.00023 -0.00003 0.00019 2.00200 A2 1.94141 -0.00000 -0.00012 0.00002 -0.00011 1.94130 A3 1.93522 0.00000 0.00030 -0.00005 0.00025 1.93548 A4 1.88593 -0.00000 -0.00025 -0.00004 -0.00029 1.88564 A5 1.84628 -0.00000 -0.00006 0.00009 0.00003 1.84631 A6 1.84414 0.00000 -0.00013 0.00003 -0.00010 1.84404 A7 2.12385 -0.00001 -0.00012 0.00005 -0.00007 2.12378 A8 2.09755 0.00002 0.00014 -0.00002 0.00013 2.09768 A9 2.06178 -0.00001 -0.00002 -0.00003 -0.00006 2.06173 A10 2.11522 0.00000 0.00007 -0.00003 0.00005 2.11526 A11 2.09290 -0.00000 -0.00004 0.00003 -0.00001 2.09289 A12 2.07501 -0.00000 -0.00003 0.00000 -0.00003 2.07497 A13 2.10668 0.00001 -0.00007 0.00007 -0.00000 2.10668 A14 2.08092 -0.00002 -0.00011 -0.00002 -0.00013 2.08079 A15 2.09558 0.00001 0.00018 -0.00005 0.00013 2.09571 A16 2.05956 -0.00001 0.00007 -0.00008 -0.00001 2.05956 A17 2.67529 -0.00002 -0.00002 -0.00008 -0.00009 2.67520 A18 2.17263 -0.00002 -0.00007 -0.00000 -0.00007 2.17256 A19 2.05099 0.00003 -0.00000 0.00008 0.00008 2.05107 A20 1.43525 0.00004 0.00008 0.00008 0.00016 1.43542 A21 2.11164 -0.00000 -0.00006 0.00003 -0.00003 2.11161 A22 2.11148 0.00001 0.00001 0.00003 0.00005 2.11153 A23 2.09676 0.00001 0.00028 -0.00006 0.00022 2.09698 A24 2.73466 0.00001 0.00003 0.00006 0.00009 2.73476 A25 2.07494 -0.00002 -0.00029 0.00003 -0.00026 2.07468 A26 1.45175 -0.00002 -0.00031 -0.00000 -0.00031 1.45144 A27 0.87271 0.00000 0.00001 0.00000 0.00001 0.87272 A28 2.07031 -0.00003 -0.00020 0.00004 -0.00015 2.07015 A29 1.84316 0.00000 0.00003 -0.00002 0.00002 1.84317 A30 1.94256 -0.00000 0.00004 -0.00002 0.00002 1.94259 A31 1.94306 -0.00000 0.00003 -0.00002 0.00001 1.94307 A32 1.91010 0.00000 -0.00003 0.00002 -0.00001 1.91008 A33 1.90955 0.00000 -0.00004 0.00002 -0.00002 1.90953 A34 1.91394 0.00000 -0.00004 0.00002 -0.00002 1.91392 A35 1.93297 -0.00000 -0.00019 0.00000 -0.00019 1.93278 A36 2.21169 0.00000 0.00021 -0.00000 0.00021 2.21190 A37 2.13815 -0.00000 -0.00002 0.00000 -0.00002 2.13813 A38 1.86439 0.00000 0.00001 -0.00001 0.00000 1.86439 D1 1.23901 -0.00000 -0.00347 0.00020 -0.00327 1.23574 D2 -1.90247 -0.00000 -0.00371 0.00000 -0.00371 -1.90618 D3 -2.89738 -0.00001 -0.00373 0.00013 -0.00359 -2.90097 D4 0.24433 -0.00001 -0.00397 -0.00006 -0.00403 0.24030 D5 -0.85061 0.00000 -0.00377 0.00014 -0.00363 -0.85424 D6 2.29110 -0.00000 -0.00402 -0.00005 -0.00407 2.28703 D7 2.83937 -0.00000 0.00384 0.00001 0.00384 2.84321 D8 -0.33131 0.00000 0.00398 0.00006 0.00404 -0.32727 D9 0.66303 0.00000 0.00403 0.00004 0.00407 0.66711 D10 -2.50764 0.00001 0.00418 0.00009 0.00427 -2.50337 D11 -1.30537 0.00000 0.00432 -0.00001 0.00431 -1.30107 D12 1.80714 0.00000 0.00447 0.00004 0.00450 1.81164 D13 -3.14062 -0.00000 -0.00022 -0.00001 -0.00024 -3.14086 D14 -0.01081 -0.00000 -0.00023 -0.00002 -0.00026 -0.01107 D15 0.00085 0.00000 0.00002 0.00018 0.00020 0.00105 D16 3.13067 0.00000 0.00000 0.00017 0.00017 3.13084 D17 -3.14078 -0.00000 0.00001 -0.00008 -0.00008 -3.14086 D18 -0.00094 0.00000 0.00025 0.00002 0.00027 -0.00067 D19 -3.13427 -0.00001 -0.00023 -0.00045 -0.00067 -3.13494 D20 0.00092 -0.00001 -0.00023 -0.00027 -0.00050 0.00042 D21 3.14076 -0.00000 0.00002 -0.00017 -0.00015 3.14061 D22 0.00744 -0.00002 -0.00046 -0.00063 -0.00110 0.00634 D23 -0.00119 0.00001 0.00024 0.00011 0.00035 -0.00084 D24 3.13841 0.00000 -0.00005 0.00018 0.00013 3.13854 D25 -3.13112 0.00001 0.00025 0.00012 0.00037 -3.13075 D26 0.00847 0.00000 -0.00004 0.00020 0.00016 0.00863 D27 -0.00025 -0.00001 -0.00028 -0.00030 -0.00058 -0.00083 D28 -0.00545 -0.00001 -0.00041 -0.00034 -0.00075 -0.00620 D29 -3.13933 -0.00001 -0.00039 -0.00013 -0.00052 -3.13985 D30 -3.13983 -0.00001 0.00002 -0.00038 -0.00036 -3.14019 D31 3.13815 -0.00001 -0.00011 -0.00042 -0.00053 3.13762 D32 0.00428 -0.00001 -0.00009 -0.00021 -0.00030 0.00398 D33 0.00202 0.00001 0.00007 0.00021 0.00027 0.00229 D34 3.14128 0.00000 0.00017 0.00005 0.00022 3.14149 D35 0.00685 0.00001 0.00018 0.00016 0.00034 0.00719 D36 -3.14116 0.00000 0.00016 -0.00001 0.00015 -3.14101 D37 -0.01440 -0.00000 0.00035 -0.00012 0.00023 -0.01418 D38 3.12969 0.00000 0.00024 0.00005 0.00029 3.12998 D39 3.13069 0.00000 0.00035 -0.00002 0.00033 3.13103 D40 -0.00239 0.00000 0.00019 0.00008 0.00027 -0.00212 D41 3.14093 -0.00000 -0.00006 -0.00002 -0.00008 3.14086 D42 -0.00847 0.00001 0.00036 0.00044 0.00080 -0.00767 D43 3.14033 0.00000 -0.00006 0.00004 -0.00002 3.14031 D44 -3.13414 0.00000 -0.00017 0.00025 0.00008 -3.13406 D45 -1.06291 0.00001 -0.00016 0.00025 0.00009 -1.06283 D46 1.07822 0.00000 -0.00016 0.00024 0.00009 1.07830 D47 3.10096 0.00000 0.00012 0.00015 0.00027 3.10123 D48 -0.01299 -0.00000 -0.00003 0.00010 0.00007 -0.01292 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.012336 0.001800 NO RMS Displacement 0.002331 0.001200 NO Predicted change in Energy=-1.241553D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160997 0.014398 -0.012530 2 6 0 -0.092938 0.030183 1.492607 3 6 0 1.107809 -0.149018 2.171578 4 6 0 1.158743 -0.133458 3.559763 5 6 0 -0.000188 0.064538 4.313763 6 6 0 -1.206932 0.246636 3.628489 7 6 0 -1.250674 0.228246 2.245048 8 1 0 -2.202977 0.372086 1.750117 9 35 0 -2.822249 0.528542 4.611935 10 8 0 -0.038335 0.095725 5.668070 11 6 0 1.171731 -0.100958 6.387909 12 1 0 0.899535 -0.042711 7.439200 13 1 0 1.603904 -1.083429 6.177691 14 1 0 1.902812 0.679505 6.157960 15 1 0 2.108539 -0.278844 4.054531 16 1 0 2.022900 -0.315089 1.616173 17 6 0 0.052933 -1.349865 -0.643093 18 8 0 -0.385236 -1.359702 -1.927589 19 1 0 -0.188621 -2.240293 -2.284624 20 8 0 0.563183 -2.308041 -0.127401 21 1 0 -1.115134 0.405483 -0.368962 22 1 0 0.606374 0.666688 -0.445471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506758 0.000000 3 C 2.531186 1.391010 0.000000 4 C 3.811149 2.422110 1.389206 0.000000 5 C 4.329571 2.822889 2.421202 1.396724 0.000000 6 C 3.795383 2.418642 2.763541 2.397001 1.399640 7 C 2.515907 1.394901 2.389596 2.768500 2.422829 8 H 2.721129 2.153014 3.377940 3.851175 3.393987 9 Br 5.360250 4.174650 4.675444 4.170564 2.875454 10 O 5.682507 4.176334 3.687682 2.435257 1.355203 11 C 6.538738 5.057724 4.217089 2.828363 2.388067 12 H 7.527036 6.029285 5.272809 3.889146 3.254130 13 H 6.529850 5.105822 4.143450 2.820313 2.713884 14 H 6.540384 5.115677 4.148460 2.822264 2.720415 15 H 4.666666 3.391969 2.136312 1.080762 2.152171 16 H 2.744202 2.147383 1.083258 2.134783 3.393228 17 C 1.518088 2.546964 3.236846 4.512921 5.154976 18 O 2.367675 3.703371 4.527484 5.830830 6.413361 19 H 3.201064 4.408139 5.090373 6.356965 6.991886 20 O 2.435438 2.919283 3.200516 4.321884 5.066602 21 H 1.091039 2.156658 3.421007 4.571198 4.825688 22 H 1.096256 2.156460 2.786711 4.121558 4.835370 6 7 8 9 10 6 C 0.000000 7 C 1.384255 0.000000 8 H 2.129818 1.082833 0.000000 9 Br 1.912036 2.856952 2.932231 0.000000 10 O 2.355480 3.633787 4.484686 3.008809 0.000000 11 C 3.659680 4.810376 5.755131 4.416133 1.421658 12 H 4.363765 5.628146 6.493327 4.708655 2.008896 13 H 4.020983 5.033368 6.017830 4.963958 2.084962 14 H 4.031887 5.045690 6.031674 4.973850 2.085388 15 H 3.383783 3.849114 4.931855 5.027448 2.711618 16 H 3.846657 3.377423 4.283478 5.758626 4.564573 17 C 4.731014 3.539942 3.712371 6.277771 6.475249 18 O 5.841704 4.547687 4.452952 7.229790 7.741618 19 H 6.495128 5.266837 5.211649 7.884476 8.290049 20 O 4.875079 3.918080 4.284833 6.478322 6.302968 21 H 4.001659 2.623515 2.382228 5.266756 6.140131 22 H 4.479026 3.298446 3.577687 6.111619 6.173899 11 12 13 14 15 11 C 0.000000 12 H 1.087518 0.000000 13 H 1.093717 1.780628 0.000000 14 H 1.093837 1.780376 1.788204 0.000000 15 H 2.520695 3.601865 2.325902 2.320596 0.000000 16 H 4.851784 5.936648 4.644712 4.650964 2.440131 17 C 7.228172 8.230969 6.999971 7.334488 5.238347 18 O 8.553133 9.545776 8.350363 8.646943 6.570611 19 H 9.035494 10.028270 8.727099 9.174777 7.022045 20 O 6.905854 7.905587 6.506686 7.087017 4.898400 21 H 7.151331 8.076334 7.243528 7.196096 5.516127 22 H 6.899564 7.921945 6.922734 6.729503 4.837411 16 17 18 19 20 16 H 0.000000 17 C 3.171090 0.000000 18 O 4.410055 1.357210 0.000000 19 H 4.879903 1.883039 0.970347 0.000000 20 O 3.023687 1.201829 2.244888 2.285478 0.000000 21 H 3.782492 2.126212 2.465349 3.395338 3.199736 22 H 2.687156 2.100437 2.699300 3.530586 2.991997 21 22 21 H 0.000000 22 H 1.742891 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821452 -0.334149 -0.849817 2 6 0 1.423134 0.159746 -0.583179 3 6 0 1.125632 1.517519 -0.529781 4 6 0 -0.167187 1.961686 -0.282340 5 6 0 -1.207530 1.051820 -0.080674 6 6 0 -0.906305 -0.313867 -0.136829 7 6 0 0.384530 -0.749447 -0.382135 8 1 0 0.579219 -1.814044 -0.417563 9 35 0 -2.294532 -1.602278 0.125292 10 8 0 -2.494316 1.399643 0.163817 11 6 0 -2.823540 2.780553 0.240042 12 1 0 -3.890385 2.815921 0.448095 13 1 0 -2.278317 3.274938 1.049074 14 1 0 -2.620604 3.290760 -0.705994 15 1 0 -0.361958 3.024094 -0.244937 16 1 0 1.912026 2.248855 -0.671836 17 6 0 3.801199 -0.110297 0.287978 18 8 0 4.900280 -0.892050 0.136644 19 1 0 5.500200 -0.677829 0.868613 20 8 0 3.679035 0.662642 1.200138 21 1 0 2.824944 -1.397409 -1.094428 22 1 0 3.255185 0.171171 -1.720624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9353245 0.3001346 0.2386335 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1048.9299958059 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 2.05D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 8.79D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000282 -0.000011 0.000202 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37513880 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002465 0.000004639 -0.000018223 2 6 -0.000043532 -0.000022068 -0.000005595 3 6 0.000026621 0.000000886 0.000007005 4 6 -0.000017867 0.000007365 -0.000015432 5 6 -0.000009670 -0.000027896 0.000065420 6 6 0.000011169 0.000006281 -0.000015214 7 6 0.000036752 0.000024660 -0.000001704 8 1 -0.000005025 0.000002606 -0.000007142 9 35 -0.000015025 -0.000001783 -0.000003894 10 8 0.000018066 0.000003953 -0.000033177 11 6 0.000009961 -0.000006564 0.000016658 12 1 -0.000001932 -0.000001689 -0.000001444 13 1 -0.000002770 0.000002578 -0.000002077 14 1 -0.000003728 0.000000496 -0.000000006 15 1 0.000003943 0.000012759 0.000004979 16 1 0.000000608 -0.000002181 0.000002114 17 6 0.000001715 -0.000005417 0.000003624 18 8 0.000001429 0.000001728 -0.000003389 19 1 -0.000002070 -0.000001307 0.000001070 20 8 -0.000002647 0.000003636 -0.000000732 21 1 -0.000003072 -0.000002808 -0.000001927 22 1 -0.000005390 0.000000127 0.000009084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065420 RMS 0.000014729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027343 RMS 0.000007206 Search for a local minimum. Step number 30 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 19 22 23 24 25 26 27 28 29 30 DE= -1.39D-07 DEPred=-1.24D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.39D-02 DXMaxT set to 3.80D-01 ITU= 0 0 0 0 0 1 1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00028 0.00061 0.01024 0.01351 0.01438 Eigenvalues --- 0.01589 0.01777 0.01949 0.02138 0.02153 Eigenvalues --- 0.02169 0.02248 0.02301 0.03431 0.04484 Eigenvalues --- 0.05180 0.06195 0.07161 0.09218 0.10076 Eigenvalues --- 0.10228 0.10697 0.12562 0.14109 0.14927 Eigenvalues --- 0.16004 0.16011 0.16026 0.16082 0.16251 Eigenvalues --- 0.19859 0.22283 0.23151 0.23525 0.24384 Eigenvalues --- 0.24613 0.25437 0.26612 0.30610 0.32117 Eigenvalues --- 0.33293 0.34162 0.34259 0.34312 0.34832 Eigenvalues --- 0.35075 0.35184 0.35517 0.36175 0.38624 Eigenvalues --- 0.42345 0.43688 0.45819 0.46831 0.47536 Eigenvalues --- 0.52356 0.53387 0.56375 0.72391 1.03098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.85684553D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.46564 -0.63697 0.17133 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045517 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84736 0.00001 -0.00001 0.00002 0.00000 2.84736 R2 2.86877 0.00000 0.00002 -0.00000 0.00001 2.86878 R3 2.06177 0.00000 0.00000 0.00000 0.00001 2.06177 R4 2.07162 -0.00001 -0.00000 -0.00001 -0.00001 2.07161 R5 2.62863 0.00003 0.00002 0.00002 0.00005 2.62867 R6 2.63598 -0.00002 -0.00003 -0.00002 -0.00005 2.63593 R7 2.62522 0.00001 -0.00002 0.00000 -0.00002 2.62520 R8 2.04706 -0.00000 -0.00000 0.00000 -0.00000 2.04706 R9 2.63943 0.00000 0.00002 0.00001 0.00003 2.63946 R10 2.04234 0.00000 -0.00000 0.00001 0.00001 2.04235 R11 2.64494 0.00001 -0.00002 0.00001 -0.00001 2.64493 R12 5.43382 0.00001 0.00003 0.00006 0.00009 5.43391 R13 2.56096 -0.00002 -0.00000 -0.00004 -0.00004 2.56092 R14 2.61586 0.00001 0.00003 0.00000 0.00003 2.61590 R15 3.61323 0.00001 -0.00001 0.00003 0.00002 3.61324 R16 2.04626 0.00001 -0.00001 0.00001 0.00000 2.04626 R17 5.39886 -0.00000 -0.00005 -0.00001 -0.00006 5.39880 R18 2.68654 0.00001 0.00000 0.00001 0.00002 2.68656 R19 2.05511 -0.00000 0.00000 -0.00000 -0.00000 2.05511 R20 2.06683 -0.00000 -0.00000 -0.00001 -0.00001 2.06682 R21 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R22 2.56475 0.00000 0.00003 0.00000 0.00003 2.56478 R23 2.27113 -0.00000 -0.00002 0.00000 -0.00002 2.27111 R24 1.83369 0.00000 -0.00000 0.00000 -0.00000 1.83369 A1 2.00200 -0.00000 0.00003 -0.00002 0.00001 2.00201 A2 1.94130 0.00000 -0.00002 -0.00000 -0.00002 1.94128 A3 1.93548 -0.00001 0.00004 -0.00002 0.00002 1.93550 A4 1.88564 -0.00000 -0.00006 -0.00001 -0.00007 1.88557 A5 1.84631 0.00001 0.00001 0.00004 0.00006 1.84637 A6 1.84404 0.00000 -0.00000 0.00001 0.00001 1.84405 A7 2.12378 0.00001 -0.00000 0.00002 0.00002 2.12380 A8 2.09768 -0.00000 0.00003 -0.00000 0.00002 2.09770 A9 2.06173 -0.00001 -0.00002 -0.00002 -0.00004 2.06168 A10 2.11526 -0.00000 0.00000 -0.00001 -0.00001 2.11525 A11 2.09289 0.00000 0.00000 0.00002 0.00002 2.09291 A12 2.07497 -0.00000 -0.00001 -0.00000 -0.00001 2.07496 A13 2.10668 0.00001 0.00002 0.00004 0.00006 2.10674 A14 2.08079 -0.00000 -0.00004 -0.00000 -0.00004 2.08075 A15 2.09571 -0.00001 0.00002 -0.00004 -0.00002 2.09569 A16 2.05956 -0.00002 -0.00002 -0.00005 -0.00007 2.05949 A17 2.67520 -0.00002 -0.00005 -0.00005 -0.00010 2.67510 A18 2.17256 0.00000 -0.00002 0.00001 -0.00001 2.17254 A19 2.05107 0.00002 0.00004 0.00004 0.00008 2.05115 A20 1.43542 0.00001 0.00007 0.00005 0.00011 1.43553 A21 2.11161 0.00001 0.00000 0.00001 0.00001 2.11163 A22 2.11153 0.00001 0.00002 0.00002 0.00004 2.11157 A23 2.09698 -0.00001 0.00004 -0.00003 0.00001 2.09699 A24 2.73476 0.00001 0.00004 0.00004 0.00008 2.73484 A25 2.07468 0.00000 -0.00006 0.00001 -0.00006 2.07462 A26 1.45144 -0.00000 -0.00008 -0.00001 -0.00009 1.45135 A27 0.87272 0.00000 0.00000 0.00000 0.00001 0.87273 A28 2.07015 0.00002 -0.00003 0.00004 0.00001 2.07017 A29 1.84317 -0.00000 0.00000 -0.00001 -0.00001 1.84316 A30 1.94259 -0.00000 0.00000 -0.00001 -0.00001 1.94258 A31 1.94307 -0.00000 -0.00000 -0.00001 -0.00002 1.94305 A32 1.91008 0.00000 0.00000 0.00001 0.00001 1.91010 A33 1.90953 0.00000 0.00000 0.00001 0.00001 1.90954 A34 1.91392 0.00000 -0.00000 0.00001 0.00001 1.91393 A35 1.93278 0.00000 -0.00004 0.00000 -0.00003 1.93275 A36 2.21190 -0.00000 0.00004 -0.00001 0.00003 2.21193 A37 2.13813 0.00000 -0.00000 0.00000 -0.00000 2.13813 A38 1.86439 -0.00000 -0.00000 -0.00000 -0.00000 1.86439 D1 1.23574 0.00000 -0.00077 0.00023 -0.00054 1.23520 D2 -1.90618 0.00000 -0.00092 0.00016 -0.00076 -1.90694 D3 -2.90097 -0.00000 -0.00084 0.00019 -0.00065 -2.90163 D4 0.24030 -0.00000 -0.00100 0.00012 -0.00087 0.23942 D5 -0.85424 -0.00000 -0.00083 0.00020 -0.00064 -0.85488 D6 2.28703 -0.00000 -0.00099 0.00013 -0.00086 2.28617 D7 2.84321 0.00000 0.00060 0.00006 0.00066 2.84387 D8 -0.32727 0.00000 0.00064 0.00009 0.00073 -0.32653 D9 0.66711 0.00000 0.00065 0.00009 0.00074 0.66785 D10 -2.50337 0.00000 0.00069 0.00012 0.00082 -2.50256 D11 -1.30107 -0.00000 0.00068 0.00006 0.00073 -1.30033 D12 1.81164 -0.00000 0.00072 0.00009 0.00081 1.81245 D13 -3.14086 0.00000 -0.00005 0.00005 -0.00001 -3.14086 D14 -0.01107 -0.00000 -0.00006 0.00003 -0.00003 -0.01110 D15 0.00105 0.00000 0.00010 0.00011 0.00021 0.00126 D16 3.13084 0.00000 0.00009 0.00010 0.00019 3.13103 D17 -3.14086 -0.00000 -0.00006 -0.00013 -0.00018 -3.14105 D18 -0.00067 -0.00000 0.00006 -0.00001 0.00005 -0.00063 D19 -3.13494 -0.00001 -0.00031 -0.00027 -0.00059 -3.13553 D20 0.00042 -0.00000 -0.00021 -0.00019 -0.00040 0.00002 D21 3.14061 -0.00000 -0.00009 -0.00008 -0.00016 3.14044 D22 0.00634 -0.00001 -0.00046 -0.00034 -0.00080 0.00554 D23 -0.00084 0.00000 0.00012 0.00006 0.00018 -0.00066 D24 3.13854 0.00000 0.00009 0.00010 0.00018 3.13872 D25 -3.13075 0.00000 0.00013 0.00007 0.00020 -3.13055 D26 0.00863 0.00000 0.00010 0.00011 0.00021 0.00884 D27 -0.00083 -0.00000 -0.00023 -0.00014 -0.00038 -0.00120 D28 -0.00620 -0.00000 -0.00029 -0.00023 -0.00053 -0.00673 D29 -3.13985 -0.00000 -0.00017 -0.00011 -0.00028 -3.14013 D30 -3.14019 -0.00001 -0.00020 -0.00019 -0.00038 -3.14057 D31 3.13762 -0.00001 -0.00026 -0.00027 -0.00053 3.13709 D32 0.00398 -0.00000 -0.00014 -0.00015 -0.00028 0.00369 D33 0.00229 0.00000 0.00013 0.00007 0.00019 0.00248 D34 3.14149 0.00000 0.00007 0.00003 0.00010 -3.14159 D35 0.00719 0.00000 0.00014 0.00013 0.00027 0.00746 D36 -3.14101 -0.00000 0.00003 0.00003 0.00006 -3.14095 D37 -0.01418 -0.00000 0.00001 -0.00012 -0.00011 -0.01428 D38 3.12998 0.00000 0.00007 -0.00008 -0.00001 3.12997 D39 3.13103 -0.00000 0.00006 -0.00006 0.00001 3.13103 D40 -0.00212 -0.00000 0.00009 0.00010 0.00020 -0.00193 D41 3.14086 -0.00000 -0.00002 -0.00001 -0.00003 3.14082 D42 -0.00767 0.00001 0.00033 0.00022 0.00055 -0.00712 D43 3.14031 0.00000 0.00001 -0.00001 -0.00000 3.14030 D44 -3.13406 0.00000 0.00010 0.00019 0.00029 -3.13377 D45 -1.06283 0.00000 0.00011 0.00019 0.00030 -1.06253 D46 1.07830 0.00000 0.00010 0.00019 0.00029 1.07860 D47 3.10123 0.00000 0.00007 0.00008 0.00014 3.10137 D48 -0.01292 0.00000 0.00003 0.00004 0.00007 -0.01285 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001964 0.001800 NO RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-2.351493D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161354 0.014237 -0.012529 2 6 0 -0.093169 0.030199 1.492603 3 6 0 1.107629 -0.149026 2.171527 4 6 0 1.158648 -0.133289 3.559696 5 6 0 -0.000222 0.064694 4.313822 6 6 0 -1.206943 0.247061 3.628582 7 6 0 -1.250741 0.228713 2.245125 8 1 0 -2.203066 0.372740 1.750287 9 35 0 -2.822254 0.529167 4.611996 10 8 0 -0.038239 0.095720 5.668114 11 6 0 1.171856 -0.101256 6.387840 12 1 0 0.899692 -0.043388 7.439158 13 1 0 1.603995 -1.083657 6.177235 14 1 0 1.902934 0.679282 6.158141 15 1 0 2.108512 -0.278530 4.054384 16 1 0 2.022673 -0.315275 1.616099 17 6 0 0.053137 -1.349993 -0.642992 18 8 0 -0.384403 -1.359863 -1.927716 19 1 0 -0.187581 -2.240453 -2.284638 20 8 0 0.563225 -2.308115 -0.127062 21 1 0 -1.115754 0.404755 -0.368888 22 1 0 0.605606 0.666897 -0.445620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506760 0.000000 3 C 2.531220 1.391034 0.000000 4 C 3.811163 2.422117 1.389196 0.000000 5 C 4.329645 2.822961 2.421247 1.396740 0.000000 6 C 3.795412 2.418663 2.763537 2.396963 1.399637 7 C 2.515902 1.394873 2.389563 2.768447 2.422851 8 H 2.721145 2.152999 3.377926 3.851123 3.393984 9 Br 5.360203 4.174625 4.675448 4.170583 2.875501 10 O 5.682562 4.176387 3.687687 2.435243 1.355181 11 C 6.538770 5.057758 4.217072 2.828356 2.388066 12 H 7.527070 6.029321 5.272792 3.889134 3.254113 13 H 6.529549 5.105568 4.143140 2.820114 2.713767 14 H 6.540699 5.115954 4.148698 2.822437 2.720522 15 H 4.666668 3.391966 2.136279 1.080765 2.152178 16 H 2.744264 2.147415 1.083256 2.134767 3.393257 17 C 1.518095 2.546978 3.236633 4.512772 5.155016 18 O 2.367666 3.703468 4.527260 5.830711 6.413560 19 H 3.201062 4.408211 5.090093 6.356785 6.992030 20 O 2.435457 2.919226 3.200243 4.321641 5.066472 21 H 1.091043 2.156646 3.421084 4.571233 4.825746 22 H 1.096249 2.156474 2.786973 4.121737 4.835490 6 7 8 9 10 6 C 0.000000 7 C 1.384272 0.000000 8 H 2.129801 1.082835 0.000000 9 Br 1.912045 2.856923 2.932106 0.000000 10 O 2.355518 3.633828 4.484706 3.008987 0.000000 11 C 3.659715 4.810400 5.755143 4.416330 1.421666 12 H 4.363801 5.628178 6.493345 4.708879 2.008895 13 H 4.020922 5.033222 6.017697 4.964157 2.084961 14 H 4.031975 5.045828 6.031782 4.973982 2.085383 15 H 3.383754 3.849064 4.931807 5.027500 2.711591 16 H 3.846652 3.377401 4.283485 5.758628 4.564548 17 C 4.731250 3.540286 3.712956 6.278058 6.475222 18 O 5.842194 4.548265 4.453892 7.230449 7.741783 19 H 6.495614 5.267432 5.212636 7.885167 8.290132 20 O 4.875170 3.918321 4.285299 6.478450 6.302718 21 H 4.001619 2.623409 2.382053 5.266577 6.140191 22 H 4.478920 3.298202 3.577314 6.111357 6.174021 11 12 13 14 15 11 C 0.000000 12 H 1.087517 0.000000 13 H 1.093713 1.780632 0.000000 14 H 1.093836 1.780380 1.788206 0.000000 15 H 2.520668 3.601838 2.325782 2.320660 0.000000 16 H 4.851722 5.936584 4.644315 4.651196 2.440072 17 C 7.227964 8.230736 6.999399 7.334515 5.238123 18 O 8.553041 9.545698 8.349866 8.647029 6.570345 19 H 9.035270 10.028034 8.726467 9.174728 7.021708 20 O 6.905404 7.905054 6.505894 7.086828 4.898123 21 H 7.151404 8.076413 7.243213 7.196524 5.516168 22 H 6.899774 7.922166 6.922675 6.729998 4.837623 16 17 18 19 20 16 H 0.000000 17 C 3.170679 0.000000 18 O 4.409513 1.357224 0.000000 19 H 4.879271 1.883047 0.970346 0.000000 20 O 3.023245 1.201820 2.244892 2.285481 0.000000 21 H 3.782637 2.126166 2.465501 3.395399 3.199549 22 H 2.687644 2.100482 2.698978 3.530414 2.992319 21 22 21 H 0.000000 22 H 1.742896 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821394 -0.334890 -0.849522 2 6 0 1.423128 0.159271 -0.583097 3 6 0 1.125805 1.517119 -0.529966 4 6 0 -0.166969 1.961496 -0.282725 5 6 0 -1.207475 1.051856 -0.080774 6 6 0 -0.906460 -0.313876 -0.136912 7 6 0 0.384314 -0.749681 -0.382241 8 1 0 0.578772 -1.814325 -0.417610 9 35 0 -2.294797 -1.602149 0.125374 10 8 0 -2.494131 1.399982 0.163850 11 6 0 -2.823048 2.780975 0.240055 12 1 0 -3.889801 2.816570 0.448530 13 1 0 -2.277395 3.275332 1.048808 14 1 0 -2.620385 3.291020 -0.706126 15 1 0 -0.361591 3.023949 -0.245706 16 1 0 1.912304 2.248334 -0.672051 17 6 0 3.801269 -0.110322 0.288032 18 8 0 4.900652 -0.891665 0.136648 19 1 0 5.500581 -0.677110 0.868511 20 8 0 3.678953 0.662728 1.200064 21 1 0 2.824788 -1.398346 -1.093294 22 1 0 3.255062 0.169721 -1.720763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9353384 0.3001183 0.2386235 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1048.9217913477 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 2.05D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 8.79D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000054 -0.000001 0.000033 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37513883 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000932 -0.000003505 -0.000012601 2 6 -0.000016806 -0.000005168 -0.000002920 3 6 0.000013231 0.000000738 0.000000047 4 6 -0.000010801 0.000000958 -0.000008259 5 6 -0.000000315 -0.000014430 0.000036102 6 6 0.000007878 0.000004489 -0.000016454 7 6 0.000015123 0.000003896 0.000010687 8 1 -0.000002884 0.000002201 -0.000008835 9 35 -0.000009218 -0.000000501 0.000000696 10 8 0.000010066 0.000006486 -0.000021620 11 6 0.000005085 -0.000004875 0.000012806 12 1 -0.000001244 -0.000001042 -0.000000759 13 1 -0.000002168 0.000001385 -0.000001155 14 1 -0.000002417 0.000000084 0.000000304 15 1 0.000000733 0.000005096 0.000005832 16 1 0.000000581 -0.000000470 0.000001153 17 6 -0.000006751 0.000007013 -0.000005462 18 8 0.000003138 0.000000949 0.000003449 19 1 -0.000001081 -0.000000475 0.000000692 20 8 0.000003013 -0.000004719 0.000003396 21 1 -0.000000862 0.000000698 -0.000002364 22 1 -0.000003366 0.000001192 0.000005263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036102 RMS 0.000008159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022226 RMS 0.000004584 Search for a local minimum. Step number 31 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 19 22 23 24 25 26 27 28 29 30 31 DE= -3.24D-08 DEPred=-2.35D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 3.15D-03 DXMaxT set to 3.80D-01 ITU= 0 0 0 0 0 0 1 1 1 1 -1 -1 -1 0 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00028 0.00061 0.00793 0.01350 0.01450 Eigenvalues --- 0.01580 0.01775 0.01950 0.02097 0.02152 Eigenvalues --- 0.02188 0.02234 0.02320 0.03444 0.04466 Eigenvalues --- 0.05177 0.06224 0.07102 0.09362 0.10060 Eigenvalues --- 0.10168 0.10697 0.12388 0.14061 0.15216 Eigenvalues --- 0.16002 0.16008 0.16027 0.16061 0.16254 Eigenvalues --- 0.19589 0.21562 0.22858 0.23470 0.24333 Eigenvalues --- 0.24636 0.25438 0.25987 0.30717 0.31974 Eigenvalues --- 0.33361 0.34164 0.34263 0.34312 0.34755 Eigenvalues --- 0.35058 0.35266 0.35498 0.36097 0.39052 Eigenvalues --- 0.42330 0.43686 0.45432 0.46715 0.47156 Eigenvalues --- 0.52359 0.52843 0.53403 0.71553 1.03708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.89809186D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.65327 -0.75479 0.10151 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015976 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84736 0.00001 0.00001 0.00001 0.00002 2.84739 R2 2.86878 -0.00000 0.00000 -0.00001 -0.00001 2.86878 R3 2.06177 0.00000 0.00000 0.00000 0.00000 2.06178 R4 2.07161 -0.00000 -0.00001 -0.00000 -0.00001 2.07160 R5 2.62867 0.00001 0.00003 0.00001 0.00003 2.62871 R6 2.63593 -0.00001 -0.00003 -0.00000 -0.00003 2.63590 R7 2.62520 0.00001 -0.00000 0.00001 0.00001 2.62520 R8 2.04706 -0.00000 -0.00000 -0.00000 -0.00000 2.04706 R9 2.63946 -0.00000 0.00001 -0.00000 0.00001 2.63947 R10 2.04235 0.00000 0.00001 0.00000 0.00001 2.04236 R11 2.64493 0.00001 0.00000 0.00001 0.00001 2.64494 R12 5.43391 0.00000 0.00005 0.00002 0.00007 5.43398 R13 2.56092 -0.00001 -0.00003 -0.00001 -0.00005 2.56087 R14 2.61590 -0.00000 0.00001 -0.00001 -0.00000 2.61589 R15 3.61324 0.00001 0.00002 0.00002 0.00004 3.61329 R16 2.04626 0.00001 0.00001 0.00001 0.00001 2.04628 R17 5.39880 0.00000 -0.00002 0.00000 -0.00001 5.39879 R18 2.68656 0.00001 0.00001 0.00001 0.00002 2.68658 R19 2.05511 -0.00000 -0.00000 -0.00000 -0.00000 2.05510 R20 2.06682 -0.00000 -0.00001 -0.00000 -0.00001 2.06681 R21 2.06705 -0.00000 -0.00000 -0.00000 -0.00000 2.06705 R22 2.56478 -0.00000 0.00001 -0.00001 -0.00000 2.56478 R23 2.27111 0.00001 -0.00001 0.00001 0.00000 2.27111 R24 1.83369 0.00000 0.00000 -0.00000 0.00000 1.83369 A1 2.00201 -0.00000 -0.00001 -0.00000 -0.00002 2.00200 A2 1.94128 0.00000 -0.00000 0.00000 -0.00000 1.94128 A3 1.93550 -0.00000 -0.00001 -0.00001 -0.00002 1.93548 A4 1.88557 -0.00000 -0.00002 0.00001 -0.00001 1.88556 A5 1.84637 0.00001 0.00003 0.00002 0.00005 1.84642 A6 1.84405 -0.00000 0.00002 -0.00001 0.00001 1.84406 A7 2.12380 0.00001 0.00002 0.00002 0.00003 2.12383 A8 2.09770 -0.00001 0.00000 -0.00001 -0.00001 2.09769 A9 2.06168 -0.00000 -0.00002 -0.00000 -0.00002 2.06166 A10 2.11525 -0.00000 -0.00001 -0.00001 -0.00002 2.11524 A11 2.09291 0.00000 0.00001 0.00001 0.00002 2.09293 A12 2.07496 0.00000 -0.00000 0.00000 -0.00000 2.07496 A13 2.10674 0.00001 0.00004 0.00001 0.00005 2.10679 A14 2.08075 0.00000 -0.00002 0.00002 0.00000 2.08075 A15 2.09569 -0.00001 -0.00002 -0.00003 -0.00006 2.09564 A16 2.05949 -0.00001 -0.00004 -0.00001 -0.00006 2.05943 A17 2.67510 -0.00001 -0.00005 -0.00001 -0.00006 2.67504 A18 2.17254 0.00001 -0.00000 0.00001 0.00001 2.17255 A19 2.05115 0.00001 0.00005 0.00000 0.00005 2.05120 A20 1.43553 0.00000 0.00006 -0.00000 0.00005 1.43558 A21 2.11163 0.00001 0.00001 0.00001 0.00002 2.11164 A22 2.11157 0.00000 0.00002 0.00001 0.00003 2.11161 A23 2.09699 -0.00001 -0.00001 -0.00003 -0.00004 2.09695 A24 2.73484 0.00001 0.00004 0.00001 0.00006 2.73490 A25 2.07462 0.00000 -0.00001 0.00002 0.00001 2.07463 A26 1.45135 0.00000 -0.00003 0.00002 -0.00001 1.45133 A27 0.87273 0.00000 0.00000 -0.00000 0.00000 0.87273 A28 2.07017 0.00002 0.00003 0.00003 0.00006 2.07022 A29 1.84316 -0.00000 -0.00001 -0.00000 -0.00001 1.84315 A30 1.94258 -0.00000 -0.00001 -0.00001 -0.00001 1.94257 A31 1.94305 -0.00000 -0.00001 -0.00000 -0.00001 1.94304 A32 1.91010 0.00000 0.00001 0.00001 0.00001 1.91011 A33 1.90954 0.00000 0.00001 0.00000 0.00001 1.90955 A34 1.91393 0.00000 0.00001 0.00000 0.00001 1.91394 A35 1.93275 0.00000 -0.00000 0.00001 0.00001 1.93275 A36 2.21193 -0.00000 0.00000 -0.00001 -0.00000 2.21193 A37 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A38 1.86439 -0.00000 -0.00000 -0.00000 -0.00000 1.86438 D1 1.23520 0.00000 -0.00002 0.00001 -0.00001 1.23519 D2 -1.90694 0.00000 -0.00012 0.00001 -0.00011 -1.90705 D3 -2.90163 0.00000 -0.00006 0.00002 -0.00004 -2.90166 D4 0.23942 -0.00000 -0.00016 0.00002 -0.00014 0.23929 D5 -0.85488 -0.00000 -0.00005 0.00000 -0.00005 -0.85493 D6 2.28617 -0.00000 -0.00015 0.00000 -0.00015 2.28602 D7 2.84387 0.00000 0.00004 0.00002 0.00006 2.84393 D8 -0.32653 0.00000 0.00007 0.00002 0.00009 -0.32645 D9 0.66785 -0.00000 0.00007 0.00001 0.00009 0.66793 D10 -2.50256 0.00000 0.00010 0.00001 0.00011 -2.50244 D11 -1.30033 -0.00000 0.00004 0.00002 0.00006 -1.30027 D12 1.81245 -0.00000 0.00007 0.00001 0.00008 1.81253 D13 -3.14086 0.00000 0.00002 -0.00001 0.00001 -3.14085 D14 -0.01110 0.00000 0.00001 0.00000 0.00001 -0.01109 D15 0.00126 0.00000 0.00012 -0.00001 0.00011 0.00137 D16 3.13103 0.00000 0.00010 0.00000 0.00011 3.13113 D17 -3.14105 0.00000 -0.00011 0.00004 -0.00008 -3.14112 D18 -0.00063 -0.00000 0.00000 -0.00002 -0.00001 -0.00064 D19 -3.13553 -0.00000 -0.00031 0.00002 -0.00029 -3.13582 D20 0.00002 -0.00000 -0.00021 0.00004 -0.00017 -0.00015 D21 3.14044 -0.00000 -0.00009 -0.00002 -0.00011 3.14033 D22 0.00554 -0.00000 -0.00041 0.00002 -0.00039 0.00515 D23 -0.00066 -0.00000 0.00008 -0.00001 0.00007 -0.00059 D24 3.13872 0.00000 0.00011 0.00002 0.00013 3.13885 D25 -3.13055 0.00000 0.00010 -0.00002 0.00008 -3.13047 D26 0.00884 0.00000 0.00012 0.00002 0.00014 0.00897 D27 -0.00120 -0.00000 -0.00019 0.00000 -0.00019 -0.00139 D28 -0.00673 -0.00000 -0.00027 0.00004 -0.00023 -0.00696 D29 -3.14013 0.00000 -0.00013 0.00005 -0.00008 -3.14020 D30 -3.14057 -0.00000 -0.00021 -0.00004 -0.00025 -3.14082 D31 3.13709 -0.00000 -0.00029 0.00000 -0.00029 3.13680 D32 0.00369 -0.00000 -0.00016 0.00002 -0.00014 0.00356 D33 0.00248 0.00000 0.00010 0.00003 0.00013 0.00261 D34 -3.14159 0.00000 0.00004 -0.00002 0.00002 -3.14157 D35 0.00746 0.00000 0.00014 -0.00003 0.00011 0.00758 D36 -3.14095 -0.00000 0.00003 -0.00004 -0.00001 -3.14096 D37 -0.01428 -0.00000 -0.00009 -0.00012 -0.00021 -0.01449 D38 3.12997 -0.00000 -0.00003 -0.00006 -0.00010 3.12987 D39 3.13103 -0.00000 -0.00003 -0.00011 -0.00014 3.13089 D40 -0.00193 -0.00000 0.00010 -0.00005 0.00005 -0.00187 D41 3.14082 -0.00000 -0.00001 0.00000 -0.00001 3.14081 D42 -0.00712 0.00000 0.00028 -0.00001 0.00027 -0.00685 D43 3.14030 0.00000 -0.00000 0.00002 0.00002 3.14033 D44 -3.13377 0.00000 0.00018 0.00007 0.00026 -3.13351 D45 -1.06253 0.00000 0.00018 0.00008 0.00026 -1.06227 D46 1.07860 0.00000 0.00018 0.00007 0.00026 1.07885 D47 3.10137 0.00000 0.00007 0.00002 0.00008 3.10145 D48 -0.01285 0.00000 0.00004 0.00002 0.00006 -0.01279 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000781 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-7.628121D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5068 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5181 -DE/DX = 0.0 ! ! R3 R(1,21) 1.091 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.391 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3949 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3892 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3967 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0808 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3996 -DE/DX = 0.0 ! ! R12 R(5,9) 2.8755 -DE/DX = 0.0 ! ! R13 R(5,10) 1.3552 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3843 -DE/DX = 0.0 ! ! R15 R(6,9) 1.912 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0828 -DE/DX = 0.0 ! ! R17 R(7,9) 2.8569 -DE/DX = 0.0 ! ! R18 R(10,11) 1.4217 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0875 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0937 -DE/DX = 0.0 ! ! R21 R(11,14) 1.0938 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3572 -DE/DX = 0.0 ! ! R23 R(17,20) 1.2018 -DE/DX = 0.0 ! ! R24 R(18,19) 0.9703 -DE/DX = 0.0 ! ! A1 A(2,1,17) 114.7069 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.227 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.896 -DE/DX = 0.0 ! ! A4 A(17,1,21) 108.0352 -DE/DX = 0.0 ! ! A5 A(17,1,22) 105.789 -DE/DX = 0.0 ! ! A6 A(21,1,22) 105.6563 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6847 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.1895 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1258 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1951 -DE/DX = 0.0 ! ! A11 A(2,3,16) 119.9149 -DE/DX = 0.0 ! ! A12 A(4,3,16) 118.8865 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.7074 -DE/DX = 0.0 ! ! A14 A(3,4,15) 119.2182 -DE/DX = 0.0 ! ! A15 A(5,4,15) 120.0743 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.9999 -DE/DX = 0.0 ! ! A17 A(4,5,9) 153.2719 -DE/DX = 0.0 ! ! A18 A(4,5,10) 124.4776 -DE/DX = 0.0 ! ! A19 A(6,5,10) 117.5223 -DE/DX = 0.0 ! ! A20 A(9,5,10) 82.2497 -DE/DX = 0.0 ! ! A21 A(5,6,7) 120.9873 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.9843 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.1487 -DE/DX = 0.0 ! ! A24 A(2,7,9) 156.6948 -DE/DX = 0.0 ! ! A25 A(6,7,8) 118.867 -DE/DX = 0.0 ! ! A26 A(8,7,9) 83.1561 -DE/DX = 0.0 ! ! A27 A(5,9,7) 50.0037 -DE/DX = 0.0 ! ! A28 A(5,10,11) 118.6118 -DE/DX = 0.0 ! ! A29 A(10,11,12) 105.6055 -DE/DX = 0.0 ! ! A30 A(10,11,13) 111.3017 -DE/DX = 0.0 ! ! A31 A(10,11,14) 111.3287 -DE/DX = 0.0 ! ! A32 A(12,11,13) 109.4405 -DE/DX = 0.0 ! ! A33 A(12,11,14) 109.4084 -DE/DX = 0.0 ! ! A34 A(13,11,14) 109.6602 -DE/DX = 0.0 ! ! A35 A(1,17,18) 110.7383 -DE/DX = 0.0 ! ! A36 A(1,17,20) 126.7345 -DE/DX = 0.0 ! ! A37 A(18,17,20) 122.5061 -DE/DX = 0.0 ! ! A38 A(17,18,19) 106.8214 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 70.7715 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) -109.2596 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -166.2509 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 13.718 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) -48.9811 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) 130.9878 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) 162.9417 -DE/DX = 0.0 ! ! D8 D(2,1,17,20) -18.709 -DE/DX = 0.0 ! ! D9 D(21,1,17,18) 38.2648 -DE/DX = 0.0 ! ! D10 D(21,1,17,20) -143.3859 -DE/DX = 0.0 ! ! D11 D(22,1,17,18) -74.5036 -DE/DX = 0.0 ! ! D12 D(22,1,17,20) 103.8457 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.9583 -DE/DX = 0.0 ! ! D14 D(1,2,3,16) -0.6359 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) 0.0722 -DE/DX = 0.0 ! ! D16 D(7,2,3,16) 179.3946 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) -179.9686 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) -0.0358 -DE/DX = 0.0 ! ! D19 D(1,2,7,9) -179.6525 -DE/DX = 0.0 ! ! D20 D(3,2,7,6) 0.0014 -DE/DX = 0.0 ! ! D21 D(3,2,7,8) 179.9341 -DE/DX = 0.0 ! ! D22 D(3,2,7,9) 0.3175 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.0379 -DE/DX = 0.0 ! ! D24 D(2,3,4,15) 179.8355 -DE/DX = 0.0 ! ! D25 D(16,3,4,5) -179.3671 -DE/DX = 0.0 ! ! D26 D(16,3,4,15) 0.5063 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.069 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) -0.3857 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -179.9161 -DE/DX = 0.0 ! ! D30 D(15,4,5,6) -179.9414 -DE/DX = 0.0 ! ! D31 D(15,4,5,9) 179.7419 -DE/DX = 0.0 ! ! D32 D(15,4,5,10) 0.2116 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.1423 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) -179.9998 -DE/DX = 0.0 ! ! D35 D(4,5,9,7) 0.4277 -DE/DX = 0.0 ! ! D36 D(10,5,9,7) -179.963 -DE/DX = 0.0 ! ! D37 D(4,5,10,11) -0.8183 -DE/DX = 0.0 ! ! D38 D(6,5,10,11) 179.334 -DE/DX = 0.0 ! ! D39 D(9,5,10,11) 179.3949 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) -0.1104 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) 179.956 -DE/DX = 0.0 ! ! D42 D(2,7,9,5) -0.4077 -DE/DX = 0.0 ! ! D43 D(8,7,9,5) 179.9261 -DE/DX = 0.0 ! ! D44 D(5,10,11,12) -179.5517 -DE/DX = 0.0 ! ! D45 D(5,10,11,13) -60.8785 -DE/DX = 0.0 ! ! D46 D(5,10,11,14) 61.7991 -DE/DX = 0.0 ! ! D47 D(1,17,18,19) 177.6954 -DE/DX = 0.0 ! ! D48 D(20,17,18,19) -0.736 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161354 0.014237 -0.012529 2 6 0 -0.093169 0.030199 1.492603 3 6 0 1.107629 -0.149026 2.171527 4 6 0 1.158648 -0.133289 3.559696 5 6 0 -0.000222 0.064694 4.313822 6 6 0 -1.206943 0.247061 3.628582 7 6 0 -1.250741 0.228713 2.245125 8 1 0 -2.203066 0.372740 1.750287 9 35 0 -2.822254 0.529167 4.611996 10 8 0 -0.038239 0.095720 5.668114 11 6 0 1.171856 -0.101256 6.387840 12 1 0 0.899692 -0.043388 7.439158 13 1 0 1.603995 -1.083657 6.177235 14 1 0 1.902934 0.679282 6.158141 15 1 0 2.108512 -0.278530 4.054384 16 1 0 2.022673 -0.315275 1.616099 17 6 0 0.053137 -1.349993 -0.642992 18 8 0 -0.384403 -1.359863 -1.927716 19 1 0 -0.187581 -2.240453 -2.284638 20 8 0 0.563225 -2.308115 -0.127062 21 1 0 -1.115754 0.404755 -0.368888 22 1 0 0.605606 0.666897 -0.445620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506760 0.000000 3 C 2.531220 1.391034 0.000000 4 C 3.811163 2.422117 1.389196 0.000000 5 C 4.329645 2.822961 2.421247 1.396740 0.000000 6 C 3.795412 2.418663 2.763537 2.396963 1.399637 7 C 2.515902 1.394873 2.389563 2.768447 2.422851 8 H 2.721145 2.152999 3.377926 3.851123 3.393984 9 Br 5.360203 4.174625 4.675448 4.170583 2.875501 10 O 5.682562 4.176387 3.687687 2.435243 1.355181 11 C 6.538770 5.057758 4.217072 2.828356 2.388066 12 H 7.527070 6.029321 5.272792 3.889134 3.254113 13 H 6.529549 5.105568 4.143140 2.820114 2.713767 14 H 6.540699 5.115954 4.148698 2.822437 2.720522 15 H 4.666668 3.391966 2.136279 1.080765 2.152178 16 H 2.744264 2.147415 1.083256 2.134767 3.393257 17 C 1.518095 2.546978 3.236633 4.512772 5.155016 18 O 2.367666 3.703468 4.527260 5.830711 6.413560 19 H 3.201062 4.408211 5.090093 6.356785 6.992030 20 O 2.435457 2.919226 3.200243 4.321641 5.066472 21 H 1.091043 2.156646 3.421084 4.571233 4.825746 22 H 1.096249 2.156474 2.786973 4.121737 4.835490 6 7 8 9 10 6 C 0.000000 7 C 1.384272 0.000000 8 H 2.129801 1.082835 0.000000 9 Br 1.912045 2.856923 2.932106 0.000000 10 O 2.355518 3.633828 4.484706 3.008987 0.000000 11 C 3.659715 4.810400 5.755143 4.416330 1.421666 12 H 4.363801 5.628178 6.493345 4.708879 2.008895 13 H 4.020922 5.033222 6.017697 4.964157 2.084961 14 H 4.031975 5.045828 6.031782 4.973982 2.085383 15 H 3.383754 3.849064 4.931807 5.027500 2.711591 16 H 3.846652 3.377401 4.283485 5.758628 4.564548 17 C 4.731250 3.540286 3.712956 6.278058 6.475222 18 O 5.842194 4.548265 4.453892 7.230449 7.741783 19 H 6.495614 5.267432 5.212636 7.885167 8.290132 20 O 4.875170 3.918321 4.285299 6.478450 6.302718 21 H 4.001619 2.623409 2.382053 5.266577 6.140191 22 H 4.478920 3.298202 3.577314 6.111357 6.174021 11 12 13 14 15 11 C 0.000000 12 H 1.087517 0.000000 13 H 1.093713 1.780632 0.000000 14 H 1.093836 1.780380 1.788206 0.000000 15 H 2.520668 3.601838 2.325782 2.320660 0.000000 16 H 4.851722 5.936584 4.644315 4.651196 2.440072 17 C 7.227964 8.230736 6.999399 7.334515 5.238123 18 O 8.553041 9.545698 8.349866 8.647029 6.570345 19 H 9.035270 10.028034 8.726467 9.174728 7.021708 20 O 6.905404 7.905054 6.505894 7.086828 4.898123 21 H 7.151404 8.076413 7.243213 7.196524 5.516168 22 H 6.899774 7.922166 6.922675 6.729998 4.837623 16 17 18 19 20 16 H 0.000000 17 C 3.170679 0.000000 18 O 4.409513 1.357224 0.000000 19 H 4.879271 1.883047 0.970346 0.000000 20 O 3.023245 1.201820 2.244892 2.285481 0.000000 21 H 3.782637 2.126166 2.465501 3.395399 3.199549 22 H 2.687644 2.100482 2.698978 3.530414 2.992319 21 22 21 H 0.000000 22 H 1.742896 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821394 -0.334890 -0.849522 2 6 0 1.423128 0.159271 -0.583097 3 6 0 1.125805 1.517119 -0.529966 4 6 0 -0.166969 1.961496 -0.282725 5 6 0 -1.207475 1.051856 -0.080774 6 6 0 -0.906460 -0.313876 -0.136912 7 6 0 0.384314 -0.749681 -0.382241 8 1 0 0.578772 -1.814325 -0.417610 9 35 0 -2.294797 -1.602149 0.125374 10 8 0 -2.494131 1.399982 0.163850 11 6 0 -2.823048 2.780975 0.240055 12 1 0 -3.889801 2.816570 0.448530 13 1 0 -2.277395 3.275332 1.048808 14 1 0 -2.620385 3.291020 -0.706126 15 1 0 -0.361591 3.023949 -0.245706 16 1 0 1.912304 2.248334 -0.672051 17 6 0 3.801269 -0.110322 0.288032 18 8 0 4.900652 -0.891665 0.136648 19 1 0 5.500581 -0.677110 0.868511 20 8 0 3.678953 0.662728 1.200064 21 1 0 2.824788 -1.398346 -1.093294 22 1 0 3.255062 0.169721 -1.720763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9353384 0.3001183 0.2386235 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.81492 -62.46903 -56.28897 -56.28500 -56.28481 Alpha occ. eigenvalues -- -19.18369 -19.16880 -19.12702 -10.31870 -10.25181 Alpha occ. eigenvalues -- -10.23434 -10.23033 -10.20424 -10.19343 -10.19025 Alpha occ. eigenvalues -- -10.18652 -10.18553 -8.68732 -6.51860 -6.50591 Alpha occ. eigenvalues -- -6.50533 -2.62895 -2.62530 -2.62493 -2.61477 Alpha occ. eigenvalues -- -2.61474 -1.12417 -1.08552 -1.03590 -0.88437 Alpha occ. eigenvalues -- -0.82166 -0.79509 -0.75270 -0.74105 -0.70333 Alpha occ. eigenvalues -- -0.63429 -0.62500 -0.58677 -0.54917 -0.52008 Alpha occ. eigenvalues -- -0.50680 -0.49905 -0.48498 -0.48175 -0.46906 Alpha occ. eigenvalues -- -0.46117 -0.44027 -0.42351 -0.42008 -0.40427 Alpha occ. eigenvalues -- -0.39969 -0.38315 -0.37451 -0.34476 -0.34070 Alpha occ. eigenvalues -- -0.33735 -0.31603 -0.29766 -0.28673 -0.25770 Alpha occ. eigenvalues -- -0.23251 Alpha virt. eigenvalues -- -0.03162 -0.01726 -0.01410 -0.01084 -0.00554 Alpha virt. eigenvalues -- -0.00038 0.01224 0.02071 0.03063 0.03410 Alpha virt. eigenvalues -- 0.04186 0.04366 0.05603 0.05702 0.06117 Alpha virt. eigenvalues -- 0.06821 0.07101 0.07833 0.08346 0.08536 Alpha virt. eigenvalues -- 0.09556 0.10232 0.10497 0.11789 0.11920 Alpha virt. eigenvalues -- 0.12239 0.13201 0.13677 0.13857 0.14637 Alpha virt. eigenvalues -- 0.15108 0.15324 0.15878 0.16526 0.17276 Alpha virt. eigenvalues -- 0.17760 0.17896 0.18594 0.18917 0.19171 Alpha virt. eigenvalues -- 0.19671 0.20414 0.21104 0.21391 0.21556 Alpha virt. eigenvalues -- 0.22178 0.22989 0.23592 0.23695 0.24185 Alpha virt. eigenvalues -- 0.24395 0.25334 0.25556 0.26310 0.26618 Alpha virt. eigenvalues -- 0.27056 0.27321 0.28013 0.28656 0.29112 Alpha virt. eigenvalues -- 0.30258 0.30432 0.31018 0.31739 0.32224 Alpha virt. eigenvalues -- 0.33019 0.33091 0.33988 0.34573 0.35008 Alpha virt. eigenvalues -- 0.35524 0.36896 0.37208 0.38013 0.39669 Alpha virt. eigenvalues -- 0.40459 0.42183 0.42863 0.43846 0.46426 Alpha virt. eigenvalues -- 0.47086 0.47599 0.48450 0.49953 0.50427 Alpha virt. eigenvalues -- 0.51193 0.51870 0.52287 0.52852 0.54214 Alpha virt. eigenvalues -- 0.54564 0.55333 0.56681 0.56949 0.57401 Alpha virt. eigenvalues -- 0.58093 0.58707 0.59735 0.60464 0.60785 Alpha virt. eigenvalues -- 0.62279 0.62598 0.62851 0.63245 0.64152 Alpha virt. eigenvalues -- 0.65669 0.66318 0.66976 0.67451 0.68149 Alpha virt. eigenvalues -- 0.69479 0.70100 0.71226 0.72234 0.73016 Alpha virt. eigenvalues -- 0.73120 0.74116 0.76322 0.77090 0.78143 Alpha virt. eigenvalues -- 0.79349 0.80240 0.81322 0.82108 0.83180 Alpha virt. eigenvalues -- 0.83746 0.84503 0.85095 0.86764 0.87485 Alpha virt. eigenvalues -- 0.88990 0.90516 0.91765 0.93566 0.94158 Alpha virt. eigenvalues -- 0.97298 0.98119 0.99078 1.00257 1.01267 Alpha virt. eigenvalues -- 1.02681 1.04358 1.05709 1.06333 1.06625 Alpha virt. eigenvalues -- 1.08160 1.08835 1.10270 1.11808 1.13883 Alpha virt. eigenvalues -- 1.14786 1.16004 1.16507 1.17785 1.19430 Alpha virt. eigenvalues -- 1.20572 1.21343 1.22504 1.24764 1.25440 Alpha virt. eigenvalues -- 1.26837 1.28199 1.29274 1.30925 1.31761 Alpha virt. eigenvalues -- 1.32784 1.34253 1.35250 1.36660 1.37238 Alpha virt. eigenvalues -- 1.38539 1.40310 1.42370 1.42976 1.44142 Alpha virt. eigenvalues -- 1.48489 1.51450 1.52323 1.54228 1.55890 Alpha virt. eigenvalues -- 1.57074 1.57737 1.59240 1.61759 1.64942 Alpha virt. eigenvalues -- 1.65488 1.66736 1.69765 1.71673 1.72922 Alpha virt. eigenvalues -- 1.74503 1.74771 1.77817 1.80115 1.81809 Alpha virt. eigenvalues -- 1.84028 1.84795 1.86783 1.88060 1.88909 Alpha virt. eigenvalues -- 1.91154 1.91945 1.93189 1.96840 1.97538 Alpha virt. eigenvalues -- 1.99085 2.01672 2.03494 2.04093 2.04989 Alpha virt. eigenvalues -- 2.12189 2.13661 2.15421 2.18032 2.19004 Alpha virt. eigenvalues -- 2.20367 2.21798 2.23622 2.26253 2.29133 Alpha virt. eigenvalues -- 2.30632 2.31703 2.34580 2.35608 2.38308 Alpha virt. eigenvalues -- 2.38405 2.39274 2.40879 2.45517 2.51104 Alpha virt. eigenvalues -- 2.52196 2.55808 2.60134 2.60456 2.61721 Alpha virt. eigenvalues -- 2.62527 2.66337 2.66965 2.68467 2.75517 Alpha virt. eigenvalues -- 2.77147 2.79705 2.80759 2.82537 2.84004 Alpha virt. eigenvalues -- 2.85214 2.87170 2.88989 2.91459 2.92966 Alpha virt. eigenvalues -- 2.96700 2.97525 3.02204 3.05678 3.08613 Alpha virt. eigenvalues -- 3.09240 3.12312 3.12686 3.13487 3.16384 Alpha virt. eigenvalues -- 3.20156 3.22958 3.24312 3.25396 3.26821 Alpha virt. eigenvalues -- 3.29725 3.31388 3.32602 3.34823 3.36657 Alpha virt. eigenvalues -- 3.38572 3.39229 3.40259 3.41136 3.42093 Alpha virt. eigenvalues -- 3.44018 3.46421 3.48246 3.51952 3.53761 Alpha virt. eigenvalues -- 3.54251 3.55993 3.56220 3.57390 3.59027 Alpha virt. eigenvalues -- 3.59943 3.61122 3.62460 3.63744 3.65043 Alpha virt. eigenvalues -- 3.66540 3.68296 3.70987 3.75051 3.75903 Alpha virt. eigenvalues -- 3.76214 3.79837 3.84348 3.87654 3.91245 Alpha virt. eigenvalues -- 3.91860 3.94598 3.95202 3.97453 4.01966 Alpha virt. eigenvalues -- 4.07116 4.12043 4.13249 4.16127 4.19863 Alpha virt. eigenvalues -- 4.24400 4.29230 4.36289 4.47579 4.50062 Alpha virt. eigenvalues -- 4.68833 4.75389 4.87479 4.97989 5.03145 Alpha virt. eigenvalues -- 5.06450 5.23316 5.25968 5.45654 5.48221 Alpha virt. eigenvalues -- 5.76380 5.89168 6.11362 6.20844 6.26300 Alpha virt. eigenvalues -- 6.28685 6.44307 6.46768 6.75604 6.80632 Alpha virt. eigenvalues -- 6.84775 6.95249 6.97653 6.99524 7.00336 Alpha virt. eigenvalues -- 7.02901 7.08532 7.09274 7.12475 7.21568 Alpha virt. eigenvalues -- 7.28972 7.35030 7.44386 7.51117 7.58112 Alpha virt. eigenvalues -- 7.71525 7.91782 23.65092 23.92815 23.98532 Alpha virt. eigenvalues -- 24.02681 24.03502 24.07827 24.12538 24.13361 Alpha virt. eigenvalues -- 24.20978 48.14471 49.92097 50.00098 50.05067 Alpha virt. eigenvalues -- 289.78810 289.91836 290.134071020.98967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.729975 -1.368841 0.268217 0.125473 -0.187053 0.150157 2 C -1.368841 8.205934 -0.634077 -0.082843 -0.496499 -1.071158 3 C 0.268217 -0.634077 8.361316 -0.290031 -1.094387 0.516128 4 C 0.125473 -0.082843 -0.290031 8.100600 0.596578 -2.479661 5 C -0.187053 -0.496499 -1.094387 0.596578 9.075539 -0.474447 6 C 0.150157 -1.071158 0.516128 -2.479661 -0.474447 8.826516 7 C -0.243300 0.872739 -1.013732 -0.382264 -1.338755 0.838272 8 H 0.018608 -0.062998 0.038857 -0.005202 -0.018737 -0.021991 9 Br -0.011620 0.086883 0.015684 -0.051453 -0.015409 -0.047913 10 O -0.007905 -0.026544 0.009243 0.250258 0.409941 -0.661594 11 C -0.004264 0.003665 -0.039021 -0.141291 -0.089026 0.074160 12 H 0.000034 -0.000210 -0.004601 -0.025174 0.018578 0.025203 13 H -0.000162 0.003098 0.021677 0.029562 -0.057455 -0.004218 14 H 0.000146 -0.001859 0.012775 0.026144 -0.033803 -0.004200 15 H 0.008239 0.059556 -0.004804 0.470103 -0.153857 -0.032829 16 H -0.019633 0.028106 0.292179 0.011951 0.001645 -0.016434 17 C 0.103916 -0.053724 0.090486 -0.032072 -0.023641 -0.006871 18 O -0.048185 0.051474 -0.009267 -0.005644 0.000029 -0.001993 19 H -0.005133 -0.016315 0.004986 0.000140 0.000026 0.000782 20 O -0.053752 0.109388 -0.031106 -0.033908 -0.006416 0.008955 21 H 0.495160 -0.201612 0.003574 -0.004790 0.001447 0.027445 22 H 0.429035 -0.015368 0.027101 0.003006 0.000464 -0.005942 7 8 9 10 11 12 1 C -0.243300 0.018608 -0.011620 -0.007905 -0.004264 0.000034 2 C 0.872739 -0.062998 0.086883 -0.026544 0.003665 -0.000210 3 C -1.013732 0.038857 0.015684 0.009243 -0.039021 -0.004601 4 C -0.382264 -0.005202 -0.051453 0.250258 -0.141291 -0.025174 5 C -1.338755 -0.018737 -0.015409 0.409941 -0.089026 0.018578 6 C 0.838272 -0.021991 -0.047913 -0.661594 0.074160 0.025203 7 C 6.845498 0.375534 0.157520 -0.032018 0.030087 0.002964 8 H 0.375534 0.564929 -0.005771 -0.000218 0.000001 -0.000000 9 Br 0.157520 -0.005771 34.932682 -0.033200 -0.001658 0.000658 10 O -0.032018 -0.000218 -0.033200 8.413785 0.221143 -0.055392 11 C 0.030087 0.000001 -0.001658 0.221143 4.855176 0.407129 12 H 0.002964 -0.000000 0.000658 -0.055392 0.407129 0.542230 13 H -0.001771 -0.000001 -0.000779 -0.029713 0.415557 -0.027264 14 H -0.004134 -0.000001 -0.000643 -0.032637 0.411362 -0.027505 15 H 0.003979 0.000069 -0.001646 -0.008929 -0.002992 0.000254 16 H 0.036446 -0.000410 -0.000209 -0.000328 0.001167 -0.000002 17 C 0.004506 0.002821 -0.002170 -0.000662 -0.000654 -0.000004 18 O -0.024875 -0.000272 0.000024 0.000002 0.000005 0.000000 19 H 0.002768 0.000018 -0.000001 -0.000000 -0.000001 0.000000 20 O 0.011676 0.000205 -0.000023 0.000040 0.000057 0.000000 21 H 0.015374 0.005592 0.000133 -0.000015 -0.000045 0.000000 22 H -0.029925 0.000168 0.000019 -0.000009 0.000014 -0.000000 13 14 15 16 17 18 1 C -0.000162 0.000146 0.008239 -0.019633 0.103916 -0.048185 2 C 0.003098 -0.001859 0.059556 0.028106 -0.053724 0.051474 3 C 0.021677 0.012775 -0.004804 0.292179 0.090486 -0.009267 4 C 0.029562 0.026144 0.470103 0.011951 -0.032072 -0.005644 5 C -0.057455 -0.033803 -0.153857 0.001645 -0.023641 0.000029 6 C -0.004218 -0.004200 -0.032829 -0.016434 -0.006871 -0.001993 7 C -0.001771 -0.004134 0.003979 0.036446 0.004506 -0.024875 8 H -0.000001 -0.000001 0.000069 -0.000410 0.002821 -0.000272 9 Br -0.000779 -0.000643 -0.001646 -0.000209 -0.002170 0.000024 10 O -0.029713 -0.032637 -0.008929 -0.000328 -0.000662 0.000002 11 C 0.415557 0.411362 -0.002992 0.001167 -0.000654 0.000005 12 H -0.027264 -0.027505 0.000254 -0.000002 -0.000004 0.000000 13 H 0.563457 -0.049630 -0.001353 0.000045 0.000022 -0.000000 14 H -0.049630 0.569782 -0.001424 0.000039 0.000012 0.000000 15 H -0.001353 -0.001424 0.580389 -0.006385 0.000301 -0.000003 16 H 0.000045 0.000039 -0.006385 0.585652 0.000728 -0.000235 17 C 0.000022 0.000012 0.000301 0.000728 4.913383 0.268955 18 O -0.000000 0.000000 -0.000003 -0.000235 0.268955 8.003309 19 H 0.000000 -0.000000 0.000000 0.000006 0.000617 0.254450 20 O -0.000000 -0.000001 -0.000008 -0.003457 0.414985 -0.095947 21 H -0.000000 0.000000 0.000020 0.000118 0.006630 -0.002588 22 H -0.000001 0.000001 -0.000018 0.001553 -0.077865 0.001499 19 20 21 22 1 C -0.005133 -0.053752 0.495160 0.429035 2 C -0.016315 0.109388 -0.201612 -0.015368 3 C 0.004986 -0.031106 0.003574 0.027101 4 C 0.000140 -0.033908 -0.004790 0.003006 5 C 0.000026 -0.006416 0.001447 0.000464 6 C 0.000782 0.008955 0.027445 -0.005942 7 C 0.002768 0.011676 0.015374 -0.029925 8 H 0.000018 0.000205 0.005592 0.000168 9 Br -0.000001 -0.000023 0.000133 0.000019 10 O -0.000000 0.000040 -0.000015 -0.000009 11 C -0.000001 0.000057 -0.000045 0.000014 12 H 0.000000 0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 -0.000000 -0.000001 14 H -0.000000 -0.000001 0.000000 0.000001 15 H 0.000000 -0.000008 0.000020 -0.000018 16 H 0.000006 -0.003457 0.000118 0.001553 17 C 0.000617 0.414985 0.006630 -0.077865 18 O 0.254450 -0.095947 -0.002588 0.001499 19 H 0.435443 0.028520 0.000466 -0.000628 20 O 0.028520 8.105152 0.001492 -0.006451 21 H 0.000466 0.001492 0.540781 -0.028072 22 H -0.000628 -0.006451 -0.028072 0.544291 Mulliken charges: 1 1 C -0.379111 2 C 0.611206 3 C -0.541197 4 C -0.079483 5 C -0.114762 6 C 0.361634 7 C -0.126591 8 H 0.108798 9 Br -0.021111 10 O -0.415249 11 C -0.140572 12 H 0.143101 13 H 0.138929 14 H 0.135575 15 H 0.091338 16 H 0.087458 17 C 0.390302 18 O -0.390738 19 H 0.293855 20 O -0.449400 21 H 0.138889 22 H 0.157129 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083093 2 C 0.611206 3 C -0.453739 4 C 0.011855 5 C -0.114762 6 C 0.361634 7 C -0.017792 9 Br -0.021111 10 O -0.415249 11 C 0.277033 17 C 0.390302 18 O -0.096882 20 O -0.449400 Electronic spatial extent (au): = 4190.8590 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1593 Y= 1.8529 Z= -1.2348 Tot= 2.5103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.0334 YY= -79.7505 ZZ= -91.4906 XY= -9.6170 XZ= -2.8226 YZ= -2.2143 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7248 YY= 4.0077 ZZ= -7.7324 XY= -9.6170 XZ= -2.8226 YZ= -2.2143 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4798 YYY= -17.5944 ZZZ= 8.9485 XYY= -41.3369 XXY= -7.3975 XXZ= 15.0141 XZZ= -16.9147 YZZ= -18.9584 YYZ= 2.9363 XYZ= -14.0492 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3038.3884 YYYY= -1098.4002 ZZZZ= -243.7046 XXXY= 1.9171 XXXZ= 125.2784 YYYX= 41.8481 YYYZ= -1.2085 ZZZX= -4.2619 ZZZY= -4.5510 XXYY= -744.4565 XXZZ= -624.5122 YYZZ= -241.3896 XXYZ= -57.8548 YYXZ= -11.8086 ZZXY= 10.9323 N-N= 1.048921791348D+03 E-N=-9.593094059929D+03 KE= 3.143347623393D+03 B after Tr= 0.015892 -0.116928 -0.255282 Rot= 0.999670 -0.012709 -0.018738 -0.012174 Ang= -2.95 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 Br,6,B8,7,A7,2,D6,0 O,5,B9,4,A8,3,D7,0 C,10,B10,5,A9,4,D8,0 H,11,B11,10,A10,5,D9,0 H,11,B12,10,A11,5,D10,0 H,11,B13,10,A12,5,D11,0 H,4,B14,5,A13,6,D12,0 H,3,B15,4,A14,5,D13,0 C,1,B16,2,A15,3,D14,0 O,17,B17,1,A16,2,D15,0 H,18,B18,17,A17,1,D16,0 O,17,B19,1,A18,2,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.50676008 B2=1.3910339 B3=1.3891955 B4=1.39673993 B5=1.39963744 B6=1.39487307 B7=1.08283496 B8=1.91204529 B9=1.35518136 B10=1.42166594 B11=1.0875165 B12=1.09371307 B13=1.09383579 B14=1.08076483 B15=1.08325641 B16=1.51809527 B17=1.35722382 B18=0.97034619 B19=1.20181989 B20=1.09104349 B21=1.09624877 A1=121.68466012 A2=121.19513827 A3=120.70742505 A4=117.99990556 A5=118.12583779 A6=120.14868042 A7=119.2912319 A8=124.47763756 A9=118.61182361 A10=105.60554165 A11=111.30171789 A12=111.32870207 A13=120.07428378 A14=118.88652883 A15=114.70685655 A16=110.73832919 A17=106.82143111 A18=126.7344817 A19=111.22695956 A20=110.89598272 D1=-179.95830167 D2=-0.03791967 D3=-0.06899154 D4=0.07218235 D5=179.93414393 D6=179.78572988 D7=-179.91605281 D8=-0.81829633 D9=-179.55172655 D10=-60.87848809 D11=61.79909749 D12=-179.94138005 D13=-179.36711955 D14=70.7714804 D15=162.9416805 D16=177.69537433 D17=-18.70902018 D18=-166.25087096 D19=-48.98108824 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C9H9Br1O3\ESSELMAN\18-M ay-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H10O3 brominated 4′-me thoxyphenylacetic acid C1 3\\0,1\C,-0.1613541358,0.014237163,-0.012529 1288\C,-0.0931685713,0.0301992904,1.4926027183\C,1.1076291921,-0.14902 56896,2.1715271988\C,1.1586476857,-0.133288826,3.5596963539\C,-0.00022 24565,0.0646940507,4.3138218043\C,-1.2069428004,0.2470606274,3.6285821 325\C,-1.2507410551,0.2287129198,2.2451245954\H,-2.2030662674,0.372739 8591,1.7502867695\Br,-2.8222537581,0.5291674819,4.6119962941\O,-0.0382 387731,0.0957199169,5.6681144906\C,1.1718562038,-0.1012563108,6.387839 8299\H,0.8996918439,-0.0433881308,7.4391580389\H,1.603994796,-1.083656 5602,6.1772353028\H,1.902934281,0.6792820331,6.1581411905\H,2.10851179 ,-0.2785301472,4.0543838955\H,2.0226730979,-0.3152750193,1.6160991932\ C,0.0531370664,-1.3499929317,-0.6429916703\O,-0.3844030103,-1.35986272 41,-1.9277164505\H,-0.1875811702,-2.240453377,-2.2846380083\O,0.563225 4292,-2.3081146847,-0.127061811\H,-1.1157541906,0.4047554068,-0.368888 397\H,0.6056062965,0.6668971638,-0.4456203267\\Version=ES64L-G16RevC.0 1\State=1-A\HF=-3148.3751388\RMSD=9.484e-09\RMSF=8.159e-06\Dipole=0.90 38911,0.2446943,-0.3139194\Quadrupole=0.1279272,-7.021007,6.8930798,2. 0119576,5.5265811,-0.1760054\PG=C01 [X(C9H9Br1O3)]\\@ The archive entry for this job was punched. WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 8 hours 48 minutes 17.7 seconds. Elapsed time: 0 days 0 hours 33 minutes 18.4 seconds. File lengths (MBytes): RWF= 115 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Sun May 18 09:21:50 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 ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" ----------------------------------------------------- C9H10O3 brominated 4′-methoxyphenylacetic acid C1 3 ----------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1613541358,0.014237163,-0.0125291288 C,0,-0.0931685713,0.0301992904,1.4926027183 C,0,1.1076291921,-0.1490256896,2.1715271988 C,0,1.1586476857,-0.133288826,3.5596963539 C,0,-0.0002224565,0.0646940507,4.3138218043 C,0,-1.2069428004,0.2470606274,3.6285821325 C,0,-1.2507410551,0.2287129198,2.2451245954 H,0,-2.2030662674,0.3727398591,1.7502867695 Br,0,-2.8222537581,0.5291674819,4.6119962941 O,0,-0.0382387731,0.0957199169,5.6681144906 C,0,1.1718562038,-0.1012563108,6.3878398299 H,0,0.8996918439,-0.0433881308,7.4391580389 H,0,1.603994796,-1.0836565602,6.1772353028 H,0,1.902934281,0.6792820331,6.1581411905 H,0,2.10851179,-0.2785301472,4.0543838955 H,0,2.0226730979,-0.3152750193,1.6160991932 C,0,0.0531370664,-1.3499929317,-0.6429916703 O,0,-0.3844030103,-1.3598627241,-1.9277164505 H,0,-0.1875811702,-2.240453377,-2.2846380083 O,0,0.5632254292,-2.3081146847,-0.127061811 H,0,-1.1157541906,0.4047554068,-0.368888397 H,0,0.6056062965,0.6668971638,-0.4456203267 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5068 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.5181 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.091 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0962 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.391 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3949 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3892 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3967 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0808 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3996 calculate D2E/DX2 analytically ! ! R12 R(5,9) 2.8755 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.3552 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.3843 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.912 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(7,9) 2.8569 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.4217 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0875 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.0937 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.0938 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3572 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.2018 calculate D2E/DX2 analytically ! ! R24 R(18,19) 0.9703 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 114.7069 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 111.227 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 110.896 calculate D2E/DX2 analytically ! ! A4 A(17,1,21) 108.0352 calculate D2E/DX2 analytically ! ! A5 A(17,1,22) 105.789 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 105.6563 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6847 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.1895 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.1258 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.1951 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 119.9149 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 118.8865 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.7074 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 119.2182 calculate D2E/DX2 analytically ! ! A15 A(5,4,15) 120.0743 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 117.9999 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 153.2719 calculate D2E/DX2 analytically ! ! A18 A(4,5,10) 124.4776 calculate D2E/DX2 analytically ! ! A19 A(6,5,10) 117.5223 calculate D2E/DX2 analytically ! ! A20 A(9,5,10) 82.2497 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 120.9873 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.9843 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 120.1487 calculate D2E/DX2 analytically ! ! A24 A(2,7,9) 156.6948 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 118.867 calculate D2E/DX2 analytically ! ! A26 A(8,7,9) 83.1561 calculate D2E/DX2 analytically ! ! A27 A(5,9,7) 50.0037 calculate D2E/DX2 analytically ! ! A28 A(5,10,11) 118.6118 calculate D2E/DX2 analytically ! ! A29 A(10,11,12) 105.6055 calculate D2E/DX2 analytically ! ! A30 A(10,11,13) 111.3017 calculate D2E/DX2 analytically ! ! A31 A(10,11,14) 111.3287 calculate D2E/DX2 analytically ! ! A32 A(12,11,13) 109.4405 calculate D2E/DX2 analytically ! ! A33 A(12,11,14) 109.4084 calculate D2E/DX2 analytically ! ! A34 A(13,11,14) 109.6602 calculate D2E/DX2 analytically ! ! A35 A(1,17,18) 110.7383 calculate D2E/DX2 analytically ! ! A36 A(1,17,20) 126.7345 calculate D2E/DX2 analytically ! ! A37 A(18,17,20) 122.5061 calculate D2E/DX2 analytically ! ! A38 A(17,18,19) 106.8214 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 70.7715 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,7) -109.2596 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -166.2509 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,7) 13.718 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) -48.9811 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,7) 130.9878 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,18) 162.9417 calculate D2E/DX2 analytically ! ! D8 D(2,1,17,20) -18.709 calculate D2E/DX2 analytically ! ! D9 D(21,1,17,18) 38.2648 calculate D2E/DX2 analytically ! ! D10 D(21,1,17,20) -143.3859 calculate D2E/DX2 analytically ! ! D11 D(22,1,17,18) -74.5036 calculate D2E/DX2 analytically ! ! D12 D(22,1,17,20) 103.8457 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -179.9583 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,16) -0.6359 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) 0.0722 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,16) 179.3946 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,6) -179.9686 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,8) -0.0358 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,9) -179.6525 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,6) 0.0014 calculate D2E/DX2 analytically ! ! D21 D(3,2,7,8) 179.9341 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,9) 0.3175 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.0379 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,15) 179.8355 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,5) -179.3671 calculate D2E/DX2 analytically ! ! D26 D(16,3,4,15) 0.5063 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.069 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) -0.3857 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) -179.9161 calculate D2E/DX2 analytically ! ! D30 D(15,4,5,6) -179.9414 calculate D2E/DX2 analytically ! ! D31 D(15,4,5,9) 179.7419 calculate D2E/DX2 analytically ! ! D32 D(15,4,5,10) 0.2116 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,7) 0.1423 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,7) -179.9998 calculate D2E/DX2 analytically ! ! D35 D(4,5,9,7) 0.4277 calculate D2E/DX2 analytically ! ! D36 D(10,5,9,7) -179.963 calculate D2E/DX2 analytically ! ! D37 D(4,5,10,11) -0.8183 calculate D2E/DX2 analytically ! ! D38 D(6,5,10,11) 179.334 calculate D2E/DX2 analytically ! ! D39 D(9,5,10,11) 179.3949 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,2) -0.1104 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,8) 179.956 calculate D2E/DX2 analytically ! ! D42 D(2,7,9,5) -0.4077 calculate D2E/DX2 analytically ! ! D43 D(8,7,9,5) 179.9261 calculate D2E/DX2 analytically ! ! D44 D(5,10,11,12) -179.5517 calculate D2E/DX2 analytically ! ! D45 D(5,10,11,13) -60.8785 calculate D2E/DX2 analytically ! ! D46 D(5,10,11,14) 61.7991 calculate D2E/DX2 analytically ! ! D47 D(1,17,18,19) 177.6954 calculate D2E/DX2 analytically ! ! D48 D(20,17,18,19) -0.736 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161354 0.014237 -0.012529 2 6 0 -0.093169 0.030199 1.492603 3 6 0 1.107629 -0.149026 2.171527 4 6 0 1.158648 -0.133289 3.559696 5 6 0 -0.000222 0.064694 4.313822 6 6 0 -1.206943 0.247061 3.628582 7 6 0 -1.250741 0.228713 2.245125 8 1 0 -2.203066 0.372740 1.750287 9 35 0 -2.822254 0.529167 4.611996 10 8 0 -0.038239 0.095720 5.668114 11 6 0 1.171856 -0.101256 6.387840 12 1 0 0.899692 -0.043388 7.439158 13 1 0 1.603995 -1.083657 6.177235 14 1 0 1.902934 0.679282 6.158141 15 1 0 2.108512 -0.278530 4.054384 16 1 0 2.022673 -0.315275 1.616099 17 6 0 0.053137 -1.349993 -0.642992 18 8 0 -0.384403 -1.359863 -1.927716 19 1 0 -0.187581 -2.240453 -2.284638 20 8 0 0.563225 -2.308115 -0.127062 21 1 0 -1.115754 0.404755 -0.368888 22 1 0 0.605606 0.666897 -0.445620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506760 0.000000 3 C 2.531220 1.391034 0.000000 4 C 3.811163 2.422117 1.389196 0.000000 5 C 4.329645 2.822961 2.421247 1.396740 0.000000 6 C 3.795412 2.418663 2.763537 2.396963 1.399637 7 C 2.515902 1.394873 2.389563 2.768447 2.422851 8 H 2.721145 2.152999 3.377926 3.851123 3.393984 9 Br 5.360203 4.174625 4.675448 4.170583 2.875501 10 O 5.682562 4.176387 3.687687 2.435243 1.355181 11 C 6.538770 5.057758 4.217072 2.828356 2.388066 12 H 7.527070 6.029321 5.272792 3.889134 3.254113 13 H 6.529549 5.105568 4.143140 2.820114 2.713767 14 H 6.540699 5.115954 4.148698 2.822437 2.720522 15 H 4.666668 3.391966 2.136279 1.080765 2.152178 16 H 2.744264 2.147415 1.083256 2.134767 3.393257 17 C 1.518095 2.546978 3.236633 4.512772 5.155016 18 O 2.367666 3.703468 4.527260 5.830711 6.413560 19 H 3.201062 4.408211 5.090093 6.356785 6.992030 20 O 2.435457 2.919226 3.200243 4.321641 5.066472 21 H 1.091043 2.156646 3.421084 4.571233 4.825746 22 H 1.096249 2.156474 2.786973 4.121737 4.835490 6 7 8 9 10 6 C 0.000000 7 C 1.384272 0.000000 8 H 2.129801 1.082835 0.000000 9 Br 1.912045 2.856923 2.932106 0.000000 10 O 2.355518 3.633828 4.484706 3.008987 0.000000 11 C 3.659715 4.810400 5.755143 4.416330 1.421666 12 H 4.363801 5.628178 6.493345 4.708879 2.008895 13 H 4.020922 5.033222 6.017697 4.964157 2.084961 14 H 4.031975 5.045828 6.031782 4.973982 2.085383 15 H 3.383754 3.849064 4.931807 5.027500 2.711591 16 H 3.846652 3.377401 4.283485 5.758628 4.564548 17 C 4.731250 3.540286 3.712956 6.278058 6.475222 18 O 5.842194 4.548265 4.453892 7.230449 7.741783 19 H 6.495614 5.267432 5.212636 7.885167 8.290132 20 O 4.875170 3.918321 4.285299 6.478450 6.302718 21 H 4.001619 2.623409 2.382053 5.266577 6.140191 22 H 4.478920 3.298202 3.577314 6.111357 6.174021 11 12 13 14 15 11 C 0.000000 12 H 1.087517 0.000000 13 H 1.093713 1.780632 0.000000 14 H 1.093836 1.780380 1.788206 0.000000 15 H 2.520668 3.601838 2.325782 2.320660 0.000000 16 H 4.851722 5.936584 4.644315 4.651196 2.440072 17 C 7.227964 8.230736 6.999399 7.334515 5.238123 18 O 8.553041 9.545698 8.349866 8.647029 6.570345 19 H 9.035270 10.028034 8.726467 9.174728 7.021708 20 O 6.905404 7.905054 6.505894 7.086828 4.898123 21 H 7.151404 8.076413 7.243213 7.196524 5.516168 22 H 6.899774 7.922166 6.922675 6.729998 4.837623 16 17 18 19 20 16 H 0.000000 17 C 3.170679 0.000000 18 O 4.409513 1.357224 0.000000 19 H 4.879271 1.883047 0.970346 0.000000 20 O 3.023245 1.201820 2.244892 2.285481 0.000000 21 H 3.782637 2.126166 2.465501 3.395399 3.199549 22 H 2.687644 2.100482 2.698978 3.530414 2.992319 21 22 21 H 0.000000 22 H 1.742896 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821394 -0.334890 -0.849522 2 6 0 1.423128 0.159271 -0.583097 3 6 0 1.125805 1.517119 -0.529966 4 6 0 -0.166969 1.961496 -0.282725 5 6 0 -1.207475 1.051856 -0.080774 6 6 0 -0.906460 -0.313876 -0.136912 7 6 0 0.384314 -0.749681 -0.382241 8 1 0 0.578772 -1.814325 -0.417610 9 35 0 -2.294797 -1.602149 0.125374 10 8 0 -2.494131 1.399982 0.163850 11 6 0 -2.823048 2.780975 0.240055 12 1 0 -3.889801 2.816570 0.448530 13 1 0 -2.277395 3.275332 1.048808 14 1 0 -2.620385 3.291020 -0.706126 15 1 0 -0.361591 3.023949 -0.245706 16 1 0 1.912304 2.248334 -0.672051 17 6 0 3.801269 -0.110322 0.288032 18 8 0 4.900652 -0.891665 0.136648 19 1 0 5.500581 -0.677110 0.868511 20 8 0 3.678953 0.662728 1.200064 21 1 0 2.824788 -1.398346 -1.093294 22 1 0 3.255062 0.169721 -1.720763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9353384 0.3001183 0.2386235 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1048.9217913477 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 431 RedAO= T EigKep= 2.05D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 8.79D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262037/Gau-184592.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37513883 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 430 NBasis= 431 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 430 NOA= 61 NOB= 61 NVA= 369 NVB= 369 **** Warning!!: The largest alpha MO coefficient is 0.12457840D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4382159807. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.26D-14 1.45D-09 XBig12= 1.81D+02 5.94D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.26D-14 1.45D-09 XBig12= 4.95D+01 1.50D+00. 66 vectors produced by pass 2 Test12= 3.26D-14 1.45D-09 XBig12= 5.75D-01 9.50D-02. 66 vectors produced by pass 3 Test12= 3.26D-14 1.45D-09 XBig12= 4.83D-03 8.58D-03. 66 vectors produced by pass 4 Test12= 3.26D-14 1.45D-09 XBig12= 1.98D-05 3.56D-04. 62 vectors produced by pass 5 Test12= 3.26D-14 1.45D-09 XBig12= 3.80D-08 2.67D-05. 28 vectors produced by pass 6 Test12= 3.26D-14 1.45D-09 XBig12= 5.31D-11 9.03D-07. 3 vectors produced by pass 7 Test12= 3.26D-14 1.45D-09 XBig12= 8.14D-14 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 423 with 69 vectors. Isotropic polarizability for W= 0.000000 141.70 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.81492 -62.46903 -56.28897 -56.28500 -56.28481 Alpha occ. eigenvalues -- -19.18369 -19.16880 -19.12702 -10.31870 -10.25181 Alpha occ. eigenvalues -- -10.23434 -10.23033 -10.20424 -10.19343 -10.19025 Alpha occ. eigenvalues -- -10.18652 -10.18553 -8.68732 -6.51860 -6.50591 Alpha occ. eigenvalues -- -6.50533 -2.62895 -2.62530 -2.62493 -2.61477 Alpha occ. eigenvalues -- -2.61474 -1.12417 -1.08552 -1.03590 -0.88437 Alpha occ. eigenvalues -- -0.82166 -0.79509 -0.75270 -0.74105 -0.70333 Alpha occ. eigenvalues -- -0.63429 -0.62500 -0.58677 -0.54917 -0.52008 Alpha occ. eigenvalues -- -0.50680 -0.49905 -0.48498 -0.48175 -0.46906 Alpha occ. eigenvalues -- -0.46117 -0.44027 -0.42351 -0.42008 -0.40427 Alpha occ. eigenvalues -- -0.39969 -0.38315 -0.37451 -0.34476 -0.34070 Alpha occ. eigenvalues -- -0.33735 -0.31603 -0.29766 -0.28673 -0.25770 Alpha occ. eigenvalues -- -0.23251 Alpha virt. eigenvalues -- -0.03162 -0.01726 -0.01410 -0.01084 -0.00554 Alpha virt. eigenvalues -- -0.00038 0.01224 0.02071 0.03063 0.03410 Alpha virt. eigenvalues -- 0.04186 0.04366 0.05603 0.05702 0.06117 Alpha virt. eigenvalues -- 0.06821 0.07101 0.07833 0.08346 0.08536 Alpha virt. eigenvalues -- 0.09556 0.10232 0.10497 0.11789 0.11920 Alpha virt. eigenvalues -- 0.12239 0.13201 0.13677 0.13857 0.14637 Alpha virt. eigenvalues -- 0.15108 0.15324 0.15878 0.16526 0.17276 Alpha virt. eigenvalues -- 0.17760 0.17896 0.18594 0.18917 0.19171 Alpha virt. eigenvalues -- 0.19671 0.20414 0.21104 0.21391 0.21556 Alpha virt. eigenvalues -- 0.22178 0.22989 0.23592 0.23695 0.24185 Alpha virt. eigenvalues -- 0.24395 0.25334 0.25556 0.26310 0.26618 Alpha virt. eigenvalues -- 0.27056 0.27321 0.28013 0.28656 0.29112 Alpha virt. eigenvalues -- 0.30258 0.30432 0.31018 0.31739 0.32224 Alpha virt. eigenvalues -- 0.33019 0.33091 0.33988 0.34573 0.35008 Alpha virt. eigenvalues -- 0.35524 0.36896 0.37208 0.38013 0.39669 Alpha virt. eigenvalues -- 0.40459 0.42183 0.42863 0.43846 0.46426 Alpha virt. eigenvalues -- 0.47086 0.47599 0.48450 0.49953 0.50427 Alpha virt. eigenvalues -- 0.51193 0.51870 0.52287 0.52852 0.54214 Alpha virt. eigenvalues -- 0.54564 0.55333 0.56681 0.56949 0.57401 Alpha virt. eigenvalues -- 0.58093 0.58707 0.59735 0.60464 0.60785 Alpha virt. eigenvalues -- 0.62279 0.62598 0.62851 0.63245 0.64152 Alpha virt. eigenvalues -- 0.65669 0.66318 0.66976 0.67451 0.68149 Alpha virt. eigenvalues -- 0.69479 0.70100 0.71226 0.72234 0.73016 Alpha virt. eigenvalues -- 0.73120 0.74116 0.76322 0.77090 0.78143 Alpha virt. eigenvalues -- 0.79349 0.80240 0.81322 0.82108 0.83180 Alpha virt. eigenvalues -- 0.83746 0.84503 0.85095 0.86764 0.87485 Alpha virt. eigenvalues -- 0.88990 0.90516 0.91765 0.93566 0.94158 Alpha virt. eigenvalues -- 0.97298 0.98119 0.99078 1.00257 1.01267 Alpha virt. eigenvalues -- 1.02681 1.04358 1.05709 1.06333 1.06625 Alpha virt. eigenvalues -- 1.08160 1.08835 1.10270 1.11808 1.13883 Alpha virt. eigenvalues -- 1.14786 1.16004 1.16507 1.17785 1.19430 Alpha virt. eigenvalues -- 1.20572 1.21343 1.22504 1.24764 1.25440 Alpha virt. eigenvalues -- 1.26837 1.28199 1.29274 1.30925 1.31761 Alpha virt. eigenvalues -- 1.32784 1.34253 1.35250 1.36660 1.37238 Alpha virt. eigenvalues -- 1.38539 1.40310 1.42370 1.42976 1.44142 Alpha virt. eigenvalues -- 1.48489 1.51450 1.52323 1.54228 1.55890 Alpha virt. eigenvalues -- 1.57074 1.57737 1.59240 1.61759 1.64942 Alpha virt. eigenvalues -- 1.65488 1.66736 1.69765 1.71673 1.72922 Alpha virt. eigenvalues -- 1.74503 1.74771 1.77817 1.80115 1.81809 Alpha virt. eigenvalues -- 1.84028 1.84795 1.86783 1.88060 1.88909 Alpha virt. eigenvalues -- 1.91154 1.91945 1.93189 1.96840 1.97538 Alpha virt. eigenvalues -- 1.99085 2.01672 2.03494 2.04093 2.04989 Alpha virt. eigenvalues -- 2.12189 2.13661 2.15421 2.18032 2.19004 Alpha virt. eigenvalues -- 2.20367 2.21798 2.23622 2.26253 2.29133 Alpha virt. eigenvalues -- 2.30632 2.31703 2.34580 2.35608 2.38308 Alpha virt. eigenvalues -- 2.38405 2.39274 2.40879 2.45517 2.51104 Alpha virt. eigenvalues -- 2.52196 2.55808 2.60134 2.60456 2.61721 Alpha virt. eigenvalues -- 2.62527 2.66337 2.66965 2.68467 2.75517 Alpha virt. eigenvalues -- 2.77147 2.79705 2.80759 2.82537 2.84004 Alpha virt. eigenvalues -- 2.85214 2.87170 2.88989 2.91459 2.92966 Alpha virt. eigenvalues -- 2.96700 2.97525 3.02204 3.05678 3.08613 Alpha virt. eigenvalues -- 3.09240 3.12312 3.12686 3.13487 3.16384 Alpha virt. eigenvalues -- 3.20156 3.22958 3.24312 3.25396 3.26821 Alpha virt. eigenvalues -- 3.29725 3.31388 3.32601 3.34823 3.36657 Alpha virt. eigenvalues -- 3.38572 3.39229 3.40259 3.41136 3.42093 Alpha virt. eigenvalues -- 3.44018 3.46421 3.48246 3.51952 3.53761 Alpha virt. eigenvalues -- 3.54251 3.55993 3.56220 3.57390 3.59027 Alpha virt. eigenvalues -- 3.59943 3.61122 3.62460 3.63744 3.65043 Alpha virt. eigenvalues -- 3.66540 3.68296 3.70987 3.75051 3.75903 Alpha virt. eigenvalues -- 3.76214 3.79837 3.84348 3.87654 3.91245 Alpha virt. eigenvalues -- 3.91860 3.94598 3.95202 3.97453 4.01966 Alpha virt. eigenvalues -- 4.07116 4.12043 4.13249 4.16127 4.19863 Alpha virt. eigenvalues -- 4.24400 4.29230 4.36289 4.47579 4.50062 Alpha virt. eigenvalues -- 4.68833 4.75389 4.87479 4.97989 5.03145 Alpha virt. eigenvalues -- 5.06450 5.23316 5.25968 5.45654 5.48221 Alpha virt. eigenvalues -- 5.76380 5.89168 6.11362 6.20844 6.26300 Alpha virt. eigenvalues -- 6.28685 6.44307 6.46768 6.75604 6.80632 Alpha virt. eigenvalues -- 6.84775 6.95249 6.97653 6.99524 7.00336 Alpha virt. eigenvalues -- 7.02902 7.08532 7.09274 7.12475 7.21568 Alpha virt. eigenvalues -- 7.28972 7.35030 7.44386 7.51117 7.58112 Alpha virt. eigenvalues -- 7.71525 7.91782 23.65092 23.92814 23.98532 Alpha virt. eigenvalues -- 24.02681 24.03502 24.07827 24.12538 24.13361 Alpha virt. eigenvalues -- 24.20978 48.14471 49.92097 50.00098 50.05067 Alpha virt. eigenvalues -- 289.78810 289.91836 290.134071020.98967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.729975 -1.368841 0.268218 0.125473 -0.187053 0.150157 2 C -1.368841 8.205935 -0.634078 -0.082843 -0.496499 -1.071158 3 C 0.268218 -0.634078 8.361317 -0.290032 -1.094387 0.516128 4 C 0.125473 -0.082843 -0.290032 8.100601 0.596579 -2.479662 5 C -0.187053 -0.496499 -1.094387 0.596579 9.075538 -0.474447 6 C 0.150157 -1.071158 0.516128 -2.479662 -0.474447 8.826518 7 C -0.243300 0.872739 -1.013732 -0.382264 -1.338755 0.838272 8 H 0.018608 -0.062998 0.038857 -0.005202 -0.018737 -0.021991 9 Br -0.011620 0.086883 0.015684 -0.051452 -0.015409 -0.047913 10 O -0.007905 -0.026544 0.009243 0.250258 0.409941 -0.661594 11 C -0.004264 0.003665 -0.039021 -0.141291 -0.089026 0.074160 12 H 0.000034 -0.000210 -0.004601 -0.025174 0.018578 0.025203 13 H -0.000162 0.003098 0.021677 0.029562 -0.057455 -0.004218 14 H 0.000146 -0.001859 0.012775 0.026144 -0.033803 -0.004200 15 H 0.008239 0.059556 -0.004805 0.470103 -0.153857 -0.032829 16 H -0.019633 0.028106 0.292179 0.011951 0.001645 -0.016434 17 C 0.103915 -0.053724 0.090487 -0.032072 -0.023641 -0.006871 18 O -0.048185 0.051473 -0.009267 -0.005644 0.000029 -0.001993 19 H -0.005133 -0.016315 0.004986 0.000140 0.000026 0.000782 20 O -0.053752 0.109388 -0.031106 -0.033908 -0.006416 0.008955 21 H 0.495160 -0.201612 0.003574 -0.004790 0.001447 0.027445 22 H 0.429035 -0.015368 0.027101 0.003006 0.000464 -0.005942 7 8 9 10 11 12 1 C -0.243300 0.018608 -0.011620 -0.007905 -0.004264 0.000034 2 C 0.872739 -0.062998 0.086883 -0.026544 0.003665 -0.000210 3 C -1.013732 0.038857 0.015684 0.009243 -0.039021 -0.004601 4 C -0.382264 -0.005202 -0.051452 0.250258 -0.141291 -0.025174 5 C -1.338755 -0.018737 -0.015409 0.409941 -0.089026 0.018578 6 C 0.838272 -0.021991 -0.047913 -0.661594 0.074160 0.025203 7 C 6.845500 0.375534 0.157521 -0.032018 0.030087 0.002964 8 H 0.375534 0.564929 -0.005771 -0.000218 0.000001 -0.000000 9 Br 0.157521 -0.005771 34.932682 -0.033200 -0.001658 0.000658 10 O -0.032018 -0.000218 -0.033200 8.413785 0.221144 -0.055392 11 C 0.030087 0.000001 -0.001658 0.221144 4.855176 0.407129 12 H 0.002964 -0.000000 0.000658 -0.055392 0.407129 0.542230 13 H -0.001771 -0.000001 -0.000779 -0.029713 0.415557 -0.027264 14 H -0.004134 -0.000001 -0.000643 -0.032637 0.411362 -0.027505 15 H 0.003979 0.000069 -0.001646 -0.008929 -0.002992 0.000254 16 H 0.036446 -0.000410 -0.000208 -0.000328 0.001167 -0.000002 17 C 0.004505 0.002821 -0.002170 -0.000662 -0.000654 -0.000004 18 O -0.024875 -0.000272 0.000024 0.000002 0.000005 0.000000 19 H 0.002768 0.000018 -0.000001 -0.000000 -0.000001 0.000000 20 O 0.011676 0.000205 -0.000023 0.000040 0.000057 0.000000 21 H 0.015374 0.005592 0.000133 -0.000015 -0.000045 0.000000 22 H -0.029925 0.000168 0.000019 -0.000009 0.000014 -0.000000 13 14 15 16 17 18 1 C -0.000162 0.000146 0.008239 -0.019633 0.103915 -0.048185 2 C 0.003098 -0.001859 0.059556 0.028106 -0.053724 0.051473 3 C 0.021677 0.012775 -0.004805 0.292179 0.090487 -0.009267 4 C 0.029562 0.026144 0.470103 0.011951 -0.032072 -0.005644 5 C -0.057455 -0.033803 -0.153857 0.001645 -0.023641 0.000029 6 C -0.004218 -0.004200 -0.032829 -0.016434 -0.006871 -0.001993 7 C -0.001771 -0.004134 0.003979 0.036446 0.004505 -0.024875 8 H -0.000001 -0.000001 0.000069 -0.000410 0.002821 -0.000272 9 Br -0.000779 -0.000643 -0.001646 -0.000208 -0.002170 0.000024 10 O -0.029713 -0.032637 -0.008929 -0.000328 -0.000662 0.000002 11 C 0.415557 0.411362 -0.002992 0.001167 -0.000654 0.000005 12 H -0.027264 -0.027505 0.000254 -0.000002 -0.000004 0.000000 13 H 0.563457 -0.049630 -0.001353 0.000045 0.000022 -0.000000 14 H -0.049630 0.569782 -0.001424 0.000039 0.000012 0.000000 15 H -0.001353 -0.001424 0.580389 -0.006385 0.000301 -0.000003 16 H 0.000045 0.000039 -0.006385 0.585652 0.000728 -0.000235 17 C 0.000022 0.000012 0.000301 0.000728 4.913382 0.268955 18 O -0.000000 0.000000 -0.000003 -0.000235 0.268955 8.003308 19 H 0.000000 -0.000000 0.000000 0.000006 0.000617 0.254450 20 O -0.000000 -0.000001 -0.000008 -0.003457 0.414985 -0.095947 21 H -0.000000 0.000000 0.000020 0.000118 0.006630 -0.002588 22 H -0.000001 0.000001 -0.000018 0.001553 -0.077865 0.001499 19 20 21 22 1 C -0.005133 -0.053752 0.495160 0.429035 2 C -0.016315 0.109388 -0.201612 -0.015368 3 C 0.004986 -0.031106 0.003574 0.027101 4 C 0.000140 -0.033908 -0.004790 0.003006 5 C 0.000026 -0.006416 0.001447 0.000464 6 C 0.000782 0.008955 0.027445 -0.005942 7 C 0.002768 0.011676 0.015374 -0.029925 8 H 0.000018 0.000205 0.005592 0.000168 9 Br -0.000001 -0.000023 0.000133 0.000019 10 O -0.000000 0.000040 -0.000015 -0.000009 11 C -0.000001 0.000057 -0.000045 0.000014 12 H 0.000000 0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 -0.000000 -0.000001 14 H -0.000000 -0.000001 0.000000 0.000001 15 H 0.000000 -0.000008 0.000020 -0.000018 16 H 0.000006 -0.003457 0.000118 0.001553 17 C 0.000617 0.414985 0.006630 -0.077865 18 O 0.254450 -0.095947 -0.002588 0.001499 19 H 0.435443 0.028520 0.000466 -0.000628 20 O 0.028520 8.105153 0.001492 -0.006451 21 H 0.000466 0.001492 0.540781 -0.028072 22 H -0.000628 -0.006451 -0.028072 0.544291 Mulliken charges: 1 1 C -0.379111 2 C 0.611205 3 C -0.541197 4 C -0.079483 5 C -0.114761 6 C 0.361633 7 C -0.126591 8 H 0.108799 9 Br -0.021111 10 O -0.415249 11 C -0.140572 12 H 0.143101 13 H 0.138929 14 H 0.135575 15 H 0.091338 16 H 0.087458 17 C 0.390302 18 O -0.390737 19 H 0.293855 20 O -0.449400 21 H 0.138889 22 H 0.157129 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083093 2 C 0.611205 3 C -0.453739 4 C 0.011855 5 C -0.114761 6 C 0.361633 7 C -0.017792 9 Br -0.021111 10 O -0.415249 11 C 0.277033 17 C 0.390302 18 O -0.096882 20 O -0.449400 APT charges: 1 1 C 0.044771 2 C -0.034622 3 C 0.022218 4 C -0.132189 5 C 0.485494 6 C 0.216630 7 C -0.069985 8 H 0.055822 9 Br -0.216080 10 O -0.862762 11 C 0.531390 12 H 0.005902 13 H -0.032196 14 H -0.034811 15 H 0.042923 16 H 0.038285 17 C 1.163167 18 O -0.771401 19 H 0.283471 20 O -0.737166 21 H 0.009054 22 H -0.007914 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.045911 2 C -0.034622 3 C 0.060503 4 C -0.089266 5 C 0.485494 6 C 0.216630 7 C -0.014163 9 Br -0.216080 10 O -0.862762 11 C 0.470285 17 C 1.163167 18 O -0.487930 20 O -0.737166 Electronic spatial extent (au): = 4190.8590 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1593 Y= 1.8529 Z= -1.2348 Tot= 2.5103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.0333 YY= -79.7505 ZZ= -91.4906 XY= -9.6170 XZ= -2.8226 YZ= -2.2143 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7248 YY= 4.0076 ZZ= -7.7325 XY= -9.6170 XZ= -2.8226 YZ= -2.2143 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4799 YYY= -17.5944 ZZZ= 8.9485 XYY= -41.3369 XXY= -7.3976 XXZ= 15.0140 XZZ= -16.9148 YZZ= -18.9584 YYZ= 2.9363 XYZ= -14.0492 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3038.3878 YYYY= -1098.4002 ZZZZ= -243.7046 XXXY= 1.9171 XXXZ= 125.2782 YYYX= 41.8482 YYYZ= -1.2085 ZZZX= -4.2620 ZZZY= -4.5510 XXYY= -744.4565 XXZZ= -624.5122 YYZZ= -241.3896 XXYZ= -57.8548 YYXZ= -11.8086 ZZXY= 10.9323 N-N= 1.048921791348D+03 E-N=-9.593094054707D+03 KE= 3.143347619312D+03 Exact polarizability: 182.315 -3.069 148.068 -8.674 2.485 94.728 Approx polarizability: 252.453 4.220 236.364 -19.256 6.103 152.997 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 --- -4.3780 -1.1354 0.0035 0.0082 0.0099 1.1460 Low frequencies --- 16.2550 25.2928 57.8560 Diagonal vibrational polarizability: 44.7152047 89.6803433 98.1420679 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 -- 16.2532 25.2926 57.8558 Red. masses -- 11.4571 5.8663 4.3677 Frc consts -- 0.0018 0.0022 0.0086 IR Inten -- 1.4378 0.3066 2.5150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 0.07 -0.01 -0.16 0.11 0.02 -0.07 -0.02 2 6 -0.00 -0.08 0.08 0.00 -0.12 0.10 0.00 -0.06 -0.12 3 6 0.03 -0.07 0.12 0.04 -0.11 0.09 0.02 -0.06 -0.17 4 6 0.04 -0.05 0.12 0.05 -0.06 0.05 0.03 -0.03 -0.14 5 6 0.01 -0.03 0.06 0.01 -0.03 0.02 0.03 -0.02 -0.06 6 6 -0.02 -0.04 0.01 -0.03 -0.04 0.02 0.01 -0.02 -0.06 7 6 -0.03 -0.06 0.02 -0.04 -0.08 0.07 -0.00 -0.05 -0.09 8 1 -0.06 -0.06 -0.01 -0.07 -0.09 0.07 -0.02 -0.05 -0.06 9 35 -0.06 -0.01 -0.07 -0.09 0.01 -0.03 -0.01 0.01 0.00 10 8 0.01 -0.01 0.05 0.02 0.02 -0.03 0.06 0.01 0.03 11 6 0.05 -0.00 0.10 0.07 0.03 -0.04 0.14 0.01 0.28 12 1 0.05 0.02 0.08 0.06 0.07 -0.08 0.17 0.04 0.44 13 1 0.05 -0.05 0.13 0.06 0.01 -0.02 0.28 -0.14 0.28 14 1 0.08 0.03 0.12 0.12 0.02 -0.03 0.03 0.15 0.33 15 1 0.06 -0.05 0.15 0.09 -0.06 0.05 0.05 -0.03 -0.16 16 1 0.05 -0.09 0.17 0.07 -0.13 0.12 0.02 -0.07 -0.21 17 6 0.08 0.12 -0.06 0.07 0.05 -0.01 -0.07 0.04 0.04 18 8 -0.09 -0.17 0.21 0.24 0.31 -0.18 -0.00 0.11 0.14 19 1 -0.01 0.01 0.09 0.27 0.42 -0.24 -0.07 0.17 0.18 20 8 0.28 0.51 -0.37 0.01 -0.00 0.03 -0.19 0.06 0.01 21 1 -0.03 -0.16 0.26 -0.02 -0.21 0.32 0.05 -0.09 0.07 22 1 -0.09 -0.26 -0.05 -0.07 -0.34 -0.03 0.07 -0.13 -0.03 4 5 6 A A A Frequencies -- 101.5729 134.7363 151.2247 Red. masses -- 4.4206 4.0459 6.5526 Frc consts -- 0.0269 0.0433 0.0883 IR Inten -- 1.7107 2.7417 0.4909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.08 0.01 0.01 0.06 0.11 0.08 -0.06 2 6 -0.00 -0.03 -0.09 0.01 0.01 0.05 0.07 -0.02 -0.06 3 6 0.03 -0.03 -0.00 -0.06 0.01 -0.22 0.03 -0.03 0.01 4 6 0.06 -0.02 0.11 -0.06 0.01 -0.20 0.02 -0.05 0.02 5 6 0.06 -0.01 0.14 -0.00 -0.00 0.05 0.07 -0.10 -0.02 6 6 0.02 -0.01 0.02 0.02 0.00 0.13 0.09 -0.08 -0.07 7 6 -0.00 -0.03 -0.09 0.04 0.01 0.20 0.09 -0.07 -0.11 8 1 -0.03 -0.03 -0.17 0.06 0.01 0.31 0.11 -0.06 -0.15 9 35 0.00 -0.00 -0.01 -0.02 0.01 -0.06 -0.08 0.14 0.03 10 8 0.09 0.01 0.29 0.02 -0.02 0.21 0.04 -0.24 -0.00 11 6 0.02 0.02 -0.22 -0.05 -0.03 0.01 -0.17 -0.30 0.02 12 1 0.01 0.04 -0.28 0.00 -0.05 0.26 -0.18 -0.47 -0.01 13 1 -0.04 0.35 -0.38 0.12 0.17 -0.22 -0.26 -0.24 0.05 14 1 0.04 -0.32 -0.40 -0.30 -0.21 -0.14 -0.22 -0.25 0.04 15 1 0.09 -0.02 0.20 -0.10 0.00 -0.37 -0.01 -0.05 0.07 16 1 0.04 -0.04 0.00 -0.10 0.02 -0.43 0.02 -0.01 0.05 17 6 -0.07 0.02 -0.03 0.05 -0.00 0.03 0.06 0.02 0.01 18 8 -0.03 0.06 0.07 0.03 -0.03 -0.02 0.06 -0.00 0.05 19 1 -0.10 0.09 0.11 0.07 -0.04 -0.05 0.02 -0.03 0.08 20 8 -0.17 0.02 -0.04 0.11 -0.01 0.04 0.04 -0.00 0.02 21 1 0.03 -0.03 -0.07 0.00 0.01 0.06 0.19 0.11 -0.18 22 1 0.03 -0.02 -0.07 0.00 0.01 0.05 0.12 0.21 0.02 7 8 9 A A A Frequencies -- 197.9140 204.3489 245.8224 Red. masses -- 4.3807 3.4610 1.2190 Frc consts -- 0.1011 0.0852 0.0434 IR Inten -- 0.7619 1.1672 0.6891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.12 -0.08 -0.22 0.07 -0.01 0.01 -0.02 2 6 0.02 -0.02 0.05 -0.01 -0.02 0.02 0.00 -0.00 0.04 3 6 0.01 -0.02 -0.02 0.02 -0.00 0.01 0.01 -0.00 0.07 4 6 0.04 -0.01 0.06 0.02 0.04 0.00 0.01 -0.00 0.02 5 6 0.05 -0.02 0.10 -0.01 0.06 0.00 0.00 -0.01 -0.02 6 6 0.08 -0.02 0.25 -0.00 0.07 0.00 0.01 -0.01 0.01 7 6 0.08 -0.03 0.29 -0.04 0.03 0.01 0.01 -0.01 0.03 8 1 0.10 -0.03 0.37 -0.08 0.02 0.03 0.01 -0.01 0.03 9 35 0.00 0.02 -0.03 0.09 0.05 -0.02 0.00 0.01 -0.00 10 8 0.01 -0.03 -0.14 -0.03 -0.02 0.01 -0.00 -0.01 -0.05 11 6 0.04 -0.04 0.01 -0.22 -0.07 0.04 0.01 -0.01 -0.01 12 1 -0.03 -0.03 -0.31 -0.22 -0.23 0.04 0.13 -0.01 0.57 13 1 -0.19 -0.22 0.28 -0.29 -0.01 0.06 0.44 0.09 -0.36 14 1 0.34 0.15 0.18 -0.29 -0.02 0.05 -0.50 -0.11 -0.18 15 1 0.02 -0.02 -0.01 0.04 0.05 0.00 0.00 -0.00 -0.01 16 1 -0.01 -0.03 -0.17 0.04 -0.02 0.02 0.02 -0.01 0.09 17 6 -0.06 0.00 -0.09 -0.04 -0.07 -0.01 -0.02 -0.00 -0.02 18 8 -0.05 0.01 0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 19 1 -0.12 0.01 0.07 0.02 0.09 -0.03 -0.03 -0.00 0.01 20 8 -0.17 -0.01 -0.10 -0.07 -0.01 -0.07 -0.04 -0.00 -0.03 21 1 0.03 0.06 -0.24 -0.23 -0.29 0.35 -0.00 0.02 -0.06 22 1 -0.07 0.16 -0.08 -0.04 -0.52 -0.09 -0.03 0.05 -0.01 10 11 12 A A A Frequencies -- 301.7625 337.8846 352.9750 Red. masses -- 5.9486 4.9704 4.2604 Frc consts -- 0.3191 0.3343 0.3127 IR Inten -- 2.3873 0.3216 0.2702 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 -0.13 0.07 0.06 -0.08 -0.01 -0.07 -0.00 2 6 0.09 0.03 -0.06 -0.04 -0.16 0.05 0.05 0.17 0.09 3 6 0.08 0.04 -0.03 -0.13 -0.18 0.05 -0.05 0.17 0.08 4 6 0.08 0.06 0.02 -0.13 -0.11 -0.02 -0.13 0.03 -0.06 5 6 0.01 0.11 0.03 -0.17 -0.03 -0.00 -0.07 -0.06 -0.06 6 6 -0.01 0.08 0.04 -0.07 -0.01 -0.03 0.01 -0.02 -0.06 7 6 0.01 0.09 0.00 -0.08 -0.11 0.01 0.07 0.12 0.02 8 1 -0.02 0.08 0.00 -0.19 -0.13 0.02 0.17 0.14 0.01 9 35 -0.08 -0.08 0.01 0.08 0.06 -0.01 -0.02 0.01 0.01 10 8 -0.00 0.14 -0.04 -0.16 0.04 0.06 -0.05 -0.10 0.07 11 6 -0.25 0.09 0.05 -0.02 0.10 0.01 0.17 -0.05 -0.03 12 1 -0.24 -0.15 0.14 -0.02 0.24 -0.05 0.16 0.17 -0.13 13 1 -0.29 0.17 0.03 0.00 0.06 0.02 0.20 -0.12 -0.01 14 1 -0.44 0.17 0.05 0.10 0.05 0.00 0.36 -0.14 -0.03 15 1 0.10 0.07 0.02 -0.04 -0.10 -0.06 -0.22 0.01 -0.06 16 1 0.07 0.05 -0.06 -0.14 -0.16 0.06 -0.12 0.26 0.16 17 6 0.13 -0.08 -0.06 0.08 -0.05 -0.03 0.06 -0.09 -0.08 18 8 0.23 -0.00 0.17 0.14 0.00 0.10 0.14 -0.02 0.09 19 1 0.03 0.09 0.30 0.03 0.09 0.17 0.00 0.08 0.18 20 8 -0.03 -0.06 -0.10 0.01 -0.03 -0.06 -0.09 -0.06 -0.13 21 1 0.12 0.02 -0.25 0.24 0.14 -0.45 -0.27 -0.10 0.15 22 1 0.13 0.10 -0.07 -0.06 0.45 0.08 -0.00 -0.29 -0.13 13 14 15 A A A Frequencies -- 367.9507 451.8103 492.0922 Red. masses -- 4.6962 3.2434 2.4257 Frc consts -- 0.3746 0.3901 0.3461 IR Inten -- 0.7353 2.5923 6.4005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.00 -0.01 0.00 0.01 0.09 -0.01 -0.06 2 6 0.02 -0.04 0.25 0.00 -0.00 0.04 0.09 0.00 -0.04 3 6 0.11 -0.03 0.18 0.03 0.00 0.13 0.02 -0.02 0.06 4 6 0.06 0.03 -0.22 -0.04 0.00 -0.21 -0.04 -0.10 -0.04 5 6 0.05 0.04 -0.21 0.03 0.00 0.13 -0.06 -0.06 -0.03 6 6 -0.02 0.01 -0.16 0.05 0.00 0.27 0.05 -0.05 0.01 7 6 0.00 -0.04 0.09 -0.04 -0.00 -0.20 0.10 -0.01 0.02 8 1 -0.00 -0.04 0.13 -0.12 -0.00 -0.61 0.11 -0.00 0.04 9 35 -0.01 -0.02 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 10 8 0.13 0.04 0.13 0.00 -0.00 -0.04 -0.05 0.05 0.03 11 6 -0.07 -0.01 0.03 0.00 -0.00 -0.00 -0.06 0.09 0.01 12 1 -0.12 -0.17 -0.20 -0.01 -0.01 -0.04 -0.06 0.07 -0.00 13 1 -0.31 0.08 0.14 -0.01 -0.04 0.03 -0.08 0.10 0.02 14 1 0.05 0.01 0.07 0.02 0.04 0.02 -0.05 0.08 0.01 15 1 0.06 0.03 -0.28 -0.11 0.00 -0.58 -0.05 -0.10 -0.02 16 1 0.19 -0.10 0.30 0.05 -0.00 0.22 -0.03 0.05 0.17 17 6 -0.04 0.01 -0.04 -0.01 -0.01 0.01 0.06 0.16 -0.07 18 8 -0.06 -0.00 -0.05 0.00 0.00 -0.00 -0.07 -0.01 -0.04 19 1 -0.04 -0.04 -0.05 0.01 0.03 -0.02 -0.22 -0.47 0.23 20 8 -0.09 0.01 -0.05 -0.00 0.00 -0.01 -0.02 -0.02 0.07 21 1 0.06 0.13 -0.25 -0.01 0.01 -0.02 0.03 -0.13 0.42 22 1 -0.17 0.34 0.08 -0.00 0.03 0.03 0.03 -0.42 -0.31 16 17 18 A A A Frequencies -- 529.9167 567.6710 582.4697 Red. masses -- 2.6489 3.5169 4.1382 Frc consts -- 0.4383 0.6677 0.8272 IR Inten -- 29.3398 9.5376 44.4328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.08 -0.06 0.05 0.09 -0.15 0.01 -0.07 2 6 -0.10 -0.04 0.03 -0.01 0.04 0.24 -0.13 0.05 -0.13 3 6 -0.01 -0.02 -0.00 -0.08 0.03 -0.11 -0.07 0.06 0.08 4 6 0.04 0.11 -0.01 -0.03 -0.04 0.07 -0.08 -0.04 -0.02 5 6 0.04 0.08 -0.00 0.08 -0.09 0.16 0.05 -0.11 -0.12 6 6 -0.07 0.07 0.01 0.01 -0.11 -0.13 0.04 -0.15 0.07 7 6 -0.13 -0.01 0.01 0.03 -0.07 -0.09 0.04 -0.09 0.04 8 1 -0.19 -0.03 0.00 0.09 -0.05 -0.30 0.20 -0.06 0.14 9 35 0.01 -0.01 -0.00 0.01 0.01 0.00 0.01 0.01 -0.01 10 8 0.03 -0.06 -0.01 0.10 0.08 -0.07 0.17 0.10 -0.00 11 6 0.06 -0.10 -0.01 -0.04 0.06 0.00 -0.04 0.07 0.01 12 1 0.06 -0.05 -0.01 -0.05 -0.14 0.02 -0.05 -0.21 0.00 13 1 0.08 -0.11 -0.02 -0.12 0.11 0.03 -0.18 0.17 0.04 14 1 0.08 -0.11 -0.01 -0.15 0.15 0.02 -0.17 0.14 0.03 15 1 0.09 0.12 -0.03 -0.20 -0.06 -0.15 -0.21 -0.07 0.19 16 1 0.07 -0.12 -0.04 -0.17 0.04 -0.53 -0.03 0.06 0.34 17 6 0.06 0.12 -0.12 0.04 0.02 -0.05 -0.07 -0.05 -0.04 18 8 0.03 0.04 0.07 0.04 -0.02 -0.00 0.01 0.07 0.11 19 1 -0.39 -0.35 0.53 -0.13 -0.26 0.21 -0.10 0.47 0.09 20 8 0.07 -0.07 0.05 -0.05 -0.02 -0.04 0.15 -0.07 0.01 21 1 -0.05 -0.02 0.15 -0.13 0.04 0.13 -0.25 -0.00 -0.04 22 1 -0.26 -0.13 -0.26 -0.21 0.00 -0.02 -0.08 -0.07 -0.08 19 20 21 A A A Frequencies -- 647.6300 662.8138 697.7339 Red. masses -- 2.4314 2.2662 5.8358 Frc consts -- 0.6008 0.5866 1.6739 IR Inten -- 63.7267 59.6716 2.6184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.11 -0.05 -0.06 0.00 0.01 -0.09 -0.04 2 6 0.07 0.01 0.10 0.04 0.03 0.01 0.06 -0.06 0.02 3 6 0.08 -0.01 -0.01 0.11 0.03 -0.02 -0.15 -0.05 0.07 4 6 0.05 -0.07 -0.01 0.06 -0.12 -0.01 -0.08 0.28 0.01 5 6 -0.01 -0.01 0.09 -0.02 -0.05 0.02 0.03 0.13 0.07 6 6 -0.02 0.01 -0.08 -0.04 -0.02 -0.01 0.27 0.07 -0.13 7 6 0.02 0.05 0.00 -0.00 0.09 0.01 0.23 -0.22 -0.02 8 1 -0.00 0.05 -0.10 0.03 0.10 -0.02 0.19 -0.23 -0.02 9 35 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.02 0.01 10 8 -0.07 -0.02 -0.00 -0.05 -0.01 0.01 -0.10 -0.03 0.01 11 6 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.06 0.00 12 1 -0.01 0.09 -0.00 -0.01 0.05 0.00 -0.01 0.20 -0.00 13 1 0.03 -0.03 -0.00 0.01 -0.01 -0.00 0.06 -0.01 -0.01 14 1 0.03 -0.01 -0.00 0.01 -0.00 -0.00 0.06 0.01 -0.01 15 1 0.03 -0.06 -0.25 0.01 -0.12 -0.06 0.05 0.32 -0.25 16 1 0.01 0.02 -0.26 0.07 0.07 -0.06 -0.11 -0.12 -0.10 17 6 -0.04 0.04 -0.08 -0.10 -0.11 0.05 -0.11 -0.10 0.03 18 8 -0.11 0.03 0.09 -0.01 0.12 -0.03 -0.06 0.12 -0.01 19 1 0.11 0.75 -0.30 -0.48 -0.44 0.52 -0.34 -0.08 0.28 20 8 0.09 -0.08 0.04 0.09 0.02 -0.03 0.10 -0.01 -0.02 21 1 -0.03 -0.04 0.01 -0.05 0.01 -0.28 -0.04 -0.07 -0.12 22 1 -0.11 -0.08 -0.19 0.04 0.19 0.19 0.14 -0.03 0.06 22 23 24 A A A Frequencies -- 732.5681 782.3552 818.5819 Red. masses -- 3.5607 3.8835 1.8029 Frc consts -- 1.1259 1.4005 0.7118 IR Inten -- 3.7253 9.3496 18.8116 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.05 0.15 -0.13 -0.13 0.05 -0.00 0.04 2 6 -0.04 -0.00 -0.17 0.11 -0.03 0.09 0.05 -0.01 0.05 3 6 -0.02 0.00 0.15 -0.17 -0.06 0.04 -0.06 -0.04 -0.08 4 6 -0.06 -0.01 -0.08 -0.12 -0.02 0.10 -0.05 -0.02 -0.12 5 6 0.06 -0.01 0.28 -0.04 0.01 -0.12 0.01 0.01 0.13 6 6 -0.10 -0.00 -0.20 -0.05 0.08 0.05 -0.00 0.04 -0.03 7 6 -0.04 0.04 0.11 -0.05 0.13 0.01 0.01 0.05 0.00 8 1 -0.00 0.03 0.48 -0.26 0.10 -0.30 -0.04 0.04 0.02 9 35 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 8 0.07 0.02 -0.05 0.18 0.06 -0.01 0.03 0.02 -0.03 11 6 0.02 -0.03 -0.01 0.05 -0.09 -0.01 0.01 -0.03 -0.01 12 1 0.01 -0.12 -0.02 0.04 -0.30 -0.03 0.02 -0.08 0.03 13 1 -0.02 -0.02 0.01 -0.07 0.00 0.02 -0.00 -0.01 -0.01 14 1 -0.03 0.03 0.01 -0.05 -0.01 0.01 -0.02 -0.01 -0.00 15 1 -0.21 -0.02 -0.64 -0.18 -0.02 -0.13 0.14 -0.02 0.73 16 1 -0.05 0.03 0.12 -0.38 0.09 -0.38 0.02 0.00 0.58 17 6 0.01 -0.00 0.05 -0.04 -0.03 0.05 -0.01 -0.01 -0.04 18 8 0.03 -0.02 -0.02 -0.07 0.05 -0.02 -0.05 0.03 0.01 19 1 0.07 -0.12 -0.02 -0.04 -0.04 -0.01 -0.10 0.09 0.03 20 8 -0.01 0.03 0.02 0.04 0.02 0.02 0.01 -0.03 -0.02 21 1 0.06 -0.03 -0.03 0.18 -0.13 -0.14 0.07 0.00 0.01 22 1 0.15 -0.06 -0.01 0.25 -0.06 -0.04 0.02 0.03 0.05 25 26 27 A A A Frequencies -- 860.8383 902.3161 912.6372 Red. masses -- 2.9665 4.0599 1.6858 Frc consts -- 1.2952 1.9475 0.8273 IR Inten -- 9.1624 12.1021 14.5990 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.13 0.24 0.23 -0.12 0.06 -0.06 -0.10 -0.06 2 6 0.03 -0.01 -0.07 -0.02 -0.01 0.04 0.02 -0.01 0.07 3 6 -0.04 -0.10 0.02 0.07 0.20 -0.03 -0.02 0.00 -0.02 4 6 0.01 -0.07 0.08 -0.02 0.17 0.02 -0.01 -0.01 0.01 5 6 -0.03 0.03 -0.04 0.04 -0.06 -0.01 -0.00 -0.00 0.01 6 6 0.04 0.08 0.03 -0.15 -0.17 0.05 0.04 0.02 0.04 7 6 0.01 0.06 -0.08 -0.11 -0.12 -0.04 0.00 0.03 -0.16 8 1 0.05 0.05 0.53 0.01 -0.12 0.34 0.21 0.04 0.84 9 35 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 10 8 0.03 0.02 0.00 -0.03 -0.02 0.01 0.01 0.00 -0.00 11 6 0.01 -0.03 -0.00 -0.01 0.04 0.00 0.00 -0.00 -0.00 12 1 0.01 -0.07 -0.02 -0.01 0.09 0.00 0.00 -0.02 -0.00 13 1 -0.01 -0.02 0.00 0.01 0.02 -0.00 -0.01 0.01 0.00 14 1 -0.00 -0.02 0.00 0.01 0.02 -0.00 -0.01 0.00 -0.00 15 1 0.01 -0.05 -0.48 -0.29 0.13 -0.02 -0.02 -0.01 -0.01 16 1 -0.09 -0.06 -0.03 0.14 0.15 0.04 -0.02 0.03 0.09 17 6 -0.01 -0.02 -0.12 0.02 0.02 -0.08 0.03 0.04 0.01 18 8 -0.06 0.03 0.02 -0.11 0.05 0.00 0.01 -0.01 0.00 19 1 -0.26 0.25 0.12 -0.14 0.10 0.01 0.10 -0.09 -0.05 20 8 0.01 -0.10 -0.10 0.01 -0.06 -0.04 -0.01 0.03 0.05 21 1 0.07 0.12 0.28 0.54 -0.08 -0.08 -0.02 -0.04 -0.27 22 1 0.10 0.01 0.19 0.26 0.08 0.19 -0.24 0.14 -0.02 28 29 30 A A A Frequencies -- 945.3569 957.4338 1046.7800 Red. masses -- 1.4437 2.1850 5.5182 Frc consts -- 0.7602 1.1801 3.5626 IR Inten -- 3.3867 11.1297 19.4831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.02 0.07 0.15 -0.12 0.00 0.00 -0.01 2 6 -0.00 -0.01 -0.01 0.02 0.02 0.10 -0.03 0.01 0.01 3 6 -0.03 0.01 -0.12 -0.01 -0.02 -0.10 0.14 0.21 -0.03 4 6 0.01 -0.00 0.09 0.03 0.01 0.05 -0.03 -0.16 0.01 5 6 -0.01 -0.00 -0.02 0.01 0.01 -0.00 -0.15 0.09 0.03 6 6 0.02 0.02 -0.02 -0.05 -0.03 0.02 0.09 0.17 -0.02 7 6 0.03 0.02 0.05 -0.05 -0.04 -0.04 0.01 -0.28 -0.00 8 1 -0.03 0.02 -0.30 -0.02 -0.05 0.26 -0.28 -0.34 0.06 9 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.25 0.01 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.08 -0.28 -0.02 12 1 -0.00 -0.01 -0.01 -0.00 0.02 -0.01 0.07 -0.22 -0.02 13 1 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.17 -0.02 14 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.02 -0.17 0.01 15 1 -0.13 -0.01 -0.51 0.00 0.02 -0.27 -0.31 -0.21 0.07 16 1 0.11 0.02 0.70 0.14 -0.08 0.47 -0.02 0.40 -0.01 17 6 0.03 0.04 -0.03 -0.08 -0.12 0.09 -0.01 -0.00 0.00 18 8 -0.01 -0.01 0.01 0.02 0.02 -0.02 0.00 -0.00 -0.00 19 1 0.02 -0.02 -0.02 0.01 -0.02 0.00 -0.00 0.00 0.00 20 8 -0.00 -0.00 0.02 0.01 0.03 -0.02 0.00 0.00 0.00 21 1 0.09 -0.02 -0.17 -0.28 0.03 0.35 0.04 -0.00 0.03 22 1 -0.15 0.15 0.09 0.25 -0.37 -0.31 0.02 -0.02 -0.01 31 32 33 A A A Frequencies -- 1077.7380 1131.4926 1170.6351 Red. masses -- 3.5006 2.8363 1.2712 Frc consts -- 2.3956 2.1394 1.0264 IR Inten -- 80.2079 388.8692 1.0218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.00 0.01 0.01 -0.00 0.00 0.00 2 6 0.04 0.01 -0.02 -0.01 0.03 -0.03 0.00 -0.00 -0.00 3 6 -0.03 -0.10 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 4 6 0.03 0.12 -0.01 0.00 -0.02 -0.00 -0.00 0.00 0.00 5 6 -0.07 0.02 0.01 0.02 0.01 -0.00 0.00 -0.00 0.00 6 6 -0.13 -0.21 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 0.10 0.06 -0.02 -0.02 -0.03 0.01 -0.00 0.00 -0.00 8 1 0.62 0.16 -0.13 -0.08 -0.04 -0.01 -0.00 0.00 0.00 9 35 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 8 -0.06 0.21 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.06 11 6 0.03 -0.21 -0.01 -0.01 0.00 0.00 -0.03 0.00 -0.13 12 1 0.03 -0.02 -0.01 -0.01 0.03 0.00 0.06 -0.01 0.28 13 1 0.05 -0.16 -0.04 0.01 -0.00 -0.01 0.13 -0.64 0.15 14 1 0.06 -0.16 0.01 0.01 -0.01 0.00 -0.07 0.64 0.20 15 1 0.41 0.20 -0.08 0.02 -0.02 -0.00 -0.00 -0.00 0.02 16 1 0.11 -0.25 -0.02 -0.00 -0.03 -0.03 0.01 -0.01 -0.00 17 6 0.02 0.01 -0.00 0.27 -0.09 0.05 0.00 -0.00 0.00 18 8 -0.00 0.00 0.00 -0.17 0.15 0.06 -0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.43 -0.46 -0.27 0.00 -0.00 -0.00 20 8 -0.00 -0.00 0.00 -0.01 -0.04 -0.06 -0.00 -0.00 -0.00 21 1 -0.09 0.01 -0.07 -0.55 0.06 -0.22 -0.00 0.00 -0.00 22 1 -0.05 0.04 0.03 -0.09 -0.04 -0.06 0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 1175.2725 1205.6770 1213.5295 Red. masses -- 1.3980 1.3879 1.3169 Frc consts -- 1.1377 1.1887 1.1427 IR Inten -- 20.9494 3.6243 29.4792 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.01 2 6 -0.01 0.05 0.01 0.02 0.02 0.00 0.07 0.04 0.01 3 6 -0.08 0.03 0.01 0.01 -0.04 -0.00 0.03 -0.03 -0.01 4 6 0.07 -0.06 -0.01 -0.04 -0.01 0.01 -0.03 0.02 0.01 5 6 0.03 0.05 -0.01 0.07 0.01 -0.01 -0.03 0.02 0.01 6 6 -0.04 -0.01 0.01 0.04 -0.02 -0.01 -0.01 -0.03 0.00 7 6 -0.01 -0.07 0.00 -0.03 0.02 0.00 -0.02 -0.03 0.00 8 1 0.09 -0.05 -0.01 -0.13 0.00 0.03 -0.22 -0.08 0.05 9 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 8 0.03 -0.02 -0.00 0.04 0.04 -0.01 -0.01 -0.01 0.00 11 6 -0.05 0.01 0.01 -0.11 -0.05 0.02 0.04 0.02 -0.01 12 1 -0.04 0.23 0.01 -0.09 0.64 0.02 0.03 -0.23 -0.01 13 1 0.12 -0.09 -0.05 0.28 -0.21 -0.14 -0.09 0.07 0.05 14 1 0.13 -0.08 0.01 0.31 -0.21 0.02 -0.11 0.07 -0.01 15 1 0.58 0.03 -0.11 -0.37 -0.08 0.07 0.02 0.03 -0.00 16 1 -0.47 0.46 0.10 0.12 -0.16 -0.02 0.10 -0.11 -0.00 17 6 -0.00 0.02 -0.02 -0.00 0.02 -0.02 0.01 0.07 -0.05 18 8 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.03 -0.01 19 1 -0.02 0.02 0.01 -0.04 0.04 0.02 -0.11 0.11 0.06 20 8 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.01 0.03 21 1 -0.06 -0.01 -0.08 -0.12 0.01 -0.07 -0.53 0.05 -0.28 22 1 0.19 -0.01 0.09 0.15 -0.01 0.07 0.58 -0.05 0.28 37 38 39 A A A Frequencies -- 1228.1847 1286.5581 1302.6043 Red. masses -- 1.9012 3.1586 1.6632 Frc consts -- 1.6896 3.0803 1.6627 IR Inten -- 11.3490 144.4100 71.3769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.04 0.01 0.00 0.02 -0.08 0.01 -0.02 2 6 0.22 -0.08 -0.07 0.07 0.03 -0.03 0.03 0.01 0.01 3 6 0.03 0.01 -0.00 0.12 -0.04 -0.02 0.04 0.02 -0.01 4 6 -0.02 0.08 0.01 -0.14 -0.03 0.03 -0.04 0.03 0.01 5 6 0.00 -0.02 -0.00 -0.18 0.21 0.03 -0.12 -0.02 0.02 6 6 -0.05 -0.06 0.01 -0.10 -0.00 0.02 0.03 -0.04 -0.01 7 6 0.01 -0.01 0.00 -0.01 -0.10 0.00 0.01 0.01 -0.00 8 1 -0.55 -0.13 0.09 0.75 0.03 -0.15 -0.31 -0.05 0.07 9 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 8 0.01 0.00 -0.00 0.14 -0.11 -0.03 0.07 -0.01 -0.01 11 6 -0.01 -0.00 0.00 -0.04 0.09 0.01 -0.03 0.02 0.01 12 1 -0.01 0.05 0.00 -0.03 -0.05 0.01 -0.03 0.00 0.01 13 1 0.02 -0.01 -0.01 0.15 -0.10 -0.02 0.10 -0.08 -0.03 14 1 0.02 -0.01 0.00 0.14 -0.10 -0.04 0.11 -0.08 -0.01 15 1 -0.03 0.09 0.00 -0.14 -0.03 0.03 0.32 0.10 -0.06 16 1 -0.27 0.36 0.05 0.14 -0.04 -0.04 0.13 -0.08 -0.02 17 6 -0.01 -0.02 0.02 0.01 -0.01 0.01 -0.08 0.04 -0.03 18 8 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.02 0.03 0.06 19 1 -0.09 0.09 0.04 -0.09 0.09 0.04 0.45 -0.44 -0.19 20 8 -0.00 0.01 0.01 -0.00 0.01 0.01 0.02 -0.04 -0.04 21 1 -0.22 0.05 0.01 -0.08 0.02 -0.06 0.33 -0.03 0.20 22 1 -0.52 0.10 -0.15 -0.28 0.02 -0.11 0.23 0.04 0.15 40 41 42 A A A Frequencies -- 1310.1025 1326.4385 1382.3340 Red. masses -- 1.6330 5.1050 2.1717 Frc consts -- 1.6514 5.2920 2.4449 IR Inten -- 12.8340 29.1590 46.6301 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.01 0.04 -0.04 0.00 -0.18 0.03 -0.08 2 6 -0.07 0.07 0.00 0.03 0.26 -0.01 0.02 -0.04 0.02 3 6 -0.00 0.04 0.00 0.08 -0.16 -0.01 0.05 -0.02 -0.01 4 6 -0.02 -0.00 0.00 -0.15 -0.07 0.03 -0.03 0.02 0.01 5 6 -0.10 -0.06 0.02 0.17 0.23 -0.03 -0.02 0.01 0.00 6 6 0.08 -0.03 -0.02 0.18 -0.21 -0.03 0.04 -0.04 -0.01 7 6 -0.01 0.01 0.00 -0.22 -0.01 0.04 -0.03 0.03 0.00 8 1 -0.39 -0.05 0.06 -0.19 0.01 0.03 0.03 0.04 0.02 9 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 8 0.05 0.01 -0.01 -0.11 0.02 0.02 0.01 0.00 -0.00 11 6 -0.03 0.01 0.01 0.07 -0.03 -0.01 -0.00 0.00 0.00 12 1 -0.03 -0.01 0.01 0.06 -0.21 -0.02 -0.00 -0.03 -0.00 13 1 0.09 -0.06 -0.03 -0.17 0.12 0.07 0.02 -0.01 -0.00 14 1 0.10 -0.06 -0.00 -0.18 0.12 0.00 0.01 -0.01 -0.00 15 1 0.53 0.11 -0.10 0.14 -0.03 -0.03 0.00 0.03 -0.00 16 1 0.26 -0.26 -0.06 -0.19 0.13 0.04 -0.13 0.19 0.04 17 6 0.06 -0.04 0.02 -0.06 -0.00 0.00 0.20 -0.07 0.06 18 8 -0.02 -0.02 -0.04 0.01 0.01 0.01 -0.04 -0.00 -0.04 19 1 -0.31 0.30 0.13 0.12 -0.12 -0.06 -0.34 0.31 0.15 20 8 -0.02 0.03 0.02 0.01 -0.01 -0.01 -0.03 0.02 0.00 21 1 -0.05 -0.00 -0.11 0.39 -0.06 0.10 0.53 -0.07 0.33 22 1 -0.27 -0.01 -0.15 -0.39 0.13 -0.10 0.41 0.02 0.20 43 44 45 A A A Frequencies -- 1438.3191 1461.3834 1475.9937 Red. masses -- 2.4349 1.1374 1.2179 Frc consts -- 2.9679 1.4312 1.5633 IR Inten -- 13.6999 20.9383 11.9908 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.04 0.06 -0.03 -0.06 0.00 0.00 -0.00 2 6 -0.09 -0.15 0.02 -0.03 -0.02 -0.00 0.01 -0.02 -0.00 3 6 0.12 -0.03 -0.03 0.02 -0.01 -0.00 0.03 0.01 -0.01 4 6 -0.04 0.08 0.01 -0.00 0.01 0.00 -0.06 0.00 0.01 5 6 -0.06 -0.07 0.01 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.17 -0.03 -0.03 0.03 0.00 -0.01 0.01 0.03 -0.00 7 6 -0.13 0.09 0.02 -0.02 0.01 0.00 -0.03 -0.01 0.01 8 1 0.32 0.19 -0.07 0.08 0.03 -0.01 0.13 0.02 -0.02 9 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 8 0.01 0.03 -0.00 0.00 0.01 -0.00 0.03 -0.02 -0.01 11 6 -0.02 0.01 0.00 -0.01 0.01 0.00 0.02 -0.09 -0.01 12 1 -0.02 -0.12 0.00 -0.01 -0.06 0.00 0.04 0.54 0.01 13 1 0.10 -0.08 -0.02 0.04 -0.04 -0.00 -0.24 0.48 -0.16 14 1 0.09 -0.08 -0.02 0.04 -0.04 -0.01 -0.15 0.47 0.24 15 1 0.04 0.11 -0.01 -0.01 0.01 0.00 0.21 0.06 -0.04 16 1 -0.33 0.49 0.06 -0.04 0.07 0.01 0.05 -0.00 -0.01 17 6 -0.03 0.02 -0.02 -0.00 0.01 -0.00 -0.00 0.00 -0.00 18 8 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 1 0.05 -0.05 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 20 8 0.01 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 21 1 -0.25 0.12 -0.34 -0.41 -0.16 0.57 -0.06 -0.00 0.03 22 1 0.11 -0.31 -0.14 -0.06 0.60 0.28 0.01 0.03 0.02 46 47 48 A A A Frequencies -- 1495.3578 1503.6511 1533.4571 Red. masses -- 1.0459 1.0616 2.6901 Frc consts -- 1.3779 1.4142 3.7270 IR Inten -- 9.1782 41.5049 133.9176 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 -0.04 0.01 0.00 2 6 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.15 -0.02 -0.03 3 6 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.08 0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.16 -0.03 0.03 5 6 -0.00 0.00 -0.00 0.03 -0.01 -0.00 0.17 -0.14 -0.03 6 6 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.02 0.14 0.00 7 6 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.13 -0.06 0.02 8 1 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.45 0.05 -0.08 9 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 8 -0.00 0.00 -0.01 -0.03 0.00 0.00 -0.05 0.05 0.01 11 6 -0.01 0.00 -0.06 -0.05 -0.01 0.01 -0.01 0.03 0.00 12 1 0.14 -0.01 0.71 -0.04 -0.44 0.01 -0.02 -0.15 0.00 13 1 -0.43 0.16 0.16 0.35 0.30 -0.43 0.06 -0.25 0.12 14 1 0.46 -0.18 -0.02 0.49 0.29 0.27 0.01 -0.25 -0.14 15 1 -0.01 -0.00 -0.02 -0.01 -0.01 0.00 0.54 0.10 -0.10 16 1 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.28 -0.22 -0.05 17 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 8 -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 0.00 -0.00 0.00 20 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 0.00 -0.00 -0.00 0.02 0.00 -0.01 0.01 0.01 0.01 22 1 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 0.01 0.01 49 50 51 A A A Frequencies -- 1599.1375 1643.0839 1811.1403 Red. masses -- 6.2014 5.9494 9.5744 Frc consts -- 9.3435 9.4633 18.5040 IR Inten -- 5.8530 31.5814 251.2345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.03 -0.01 -0.01 -0.00 -0.03 -0.04 2 6 0.12 0.34 -0.02 -0.21 0.12 0.04 -0.01 0.01 0.01 3 6 0.00 -0.24 -0.00 0.27 -0.23 -0.05 0.00 -0.01 -0.00 4 6 0.21 0.18 -0.04 -0.25 0.06 0.05 -0.00 -0.00 -0.00 5 6 -0.17 -0.30 0.03 0.14 -0.12 -0.03 -0.00 -0.00 0.00 6 6 0.03 0.17 -0.01 -0.21 0.15 0.04 -0.01 0.00 0.00 7 6 -0.18 -0.15 0.03 0.29 -0.01 -0.05 0.01 -0.00 -0.00 8 1 0.29 -0.07 -0.05 -0.37 -0.14 0.07 -0.02 -0.01 0.01 9 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 8 0.03 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 11 6 -0.01 -0.01 0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 12 1 -0.01 0.11 0.00 -0.02 -0.04 0.00 -0.00 0.00 -0.00 13 1 -0.01 0.01 -0.01 0.03 -0.08 0.03 0.00 -0.00 0.00 14 1 -0.01 0.01 0.02 0.02 -0.08 -0.04 -0.00 -0.00 -0.00 15 1 -0.45 0.06 0.09 0.24 0.17 -0.05 0.00 0.00 0.00 16 1 -0.33 0.11 0.07 -0.32 0.42 0.06 0.00 0.00 0.02 17 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.43 0.56 18 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.04 19 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.32 0.31 0.15 20 8 -0.00 0.00 0.00 -0.00 0.01 0.01 0.04 -0.28 -0.34 21 1 0.26 -0.03 -0.01 0.04 -0.01 -0.01 -0.10 0.03 -0.20 22 1 -0.13 0.03 -0.02 0.03 -0.01 -0.00 -0.06 -0.09 -0.08 52 53 54 A A A Frequencies -- 3010.5289 3025.3981 3070.2276 Red. masses -- 1.0341 1.0692 1.1066 Frc consts -- 5.5223 5.7659 6.1457 IR Inten -- 53.3852 13.2868 29.7789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.03 0.02 -0.07 0.00 0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 9 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 0.01 0.05 -0.00 0.00 0.00 -0.00 -0.02 0.00 -0.09 12 1 0.30 -0.01 -0.06 0.00 -0.00 -0.00 -0.02 0.00 -0.02 13 1 -0.33 -0.29 -0.50 -0.00 -0.00 -0.01 0.37 0.31 0.52 14 1 -0.12 -0.30 0.60 -0.00 -0.00 0.01 -0.15 -0.32 0.60 15 1 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 -0.00 -0.00 0.00 0.01 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 8 -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 0.00 -0.00 -0.00 20 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 -0.00 -0.00 -0.00 0.01 0.26 0.04 -0.00 -0.00 -0.00 22 1 0.00 0.01 -0.01 -0.37 -0.45 0.76 -0.00 0.00 -0.00 55 56 57 A A A Frequencies -- 3089.4599 3136.1443 3176.2407 Red. masses -- 1.0913 1.0997 1.0894 Frc consts -- 6.1370 6.3725 6.4753 IR Inten -- 4.3110 15.8444 6.9745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.06 0.01 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 5 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.01 0.04 0.00 9 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 -0.09 -0.01 0.02 0.00 0.00 -0.00 12 1 -0.00 0.00 0.00 0.94 -0.02 -0.18 -0.01 -0.00 0.00 13 1 0.00 0.00 0.00 0.09 0.08 0.16 -0.00 -0.00 -0.01 14 1 -0.00 -0.00 0.00 0.02 0.08 -0.17 -0.00 -0.00 0.01 15 1 -0.00 0.00 0.00 0.01 -0.03 -0.00 0.04 -0.25 -0.01 16 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.70 0.65 -0.13 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 8 -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 -0.00 -0.00 -0.00 20 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 1 0.00 0.94 0.22 -0.00 0.00 0.00 0.00 0.00 -0.00 22 1 0.09 0.10 -0.21 -0.00 -0.00 0.00 0.00 0.00 -0.01 58 59 60 A A A Frequencies -- 3182.3036 3206.4959 3748.0280 Red. masses -- 1.0908 1.0913 1.0642 Frc consts -- 6.5085 6.6106 8.8083 IR Inten -- 1.9100 4.8959 75.4124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 0.02 -0.08 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 0.02 -0.09 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 -0.18 0.98 0.03 0.01 -0.04 -0.00 -0.00 -0.00 -0.00 9 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 1 0.00 -0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 13 1 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 14 1 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 -0.00 0.00 15 1 -0.01 0.04 0.00 -0.18 0.95 0.03 0.00 -0.00 0.00 16 1 -0.02 -0.02 0.00 0.18 0.17 -0.03 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 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.01 -0.05 19 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.63 0.20 0.74 20 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 35 and mass 78.91834 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 243.97351 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1929.506062 6013.431984 7563.132259 X 0.998522 -0.054220 -0.003688 Y 0.054245 0.998501 0.007250 Z 0.003289 -0.007439 0.999967 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04489 0.01440 0.01145 Rotational constants (GHZ): 0.93534 0.30012 0.23862 Zero-point vibrational energy 433667.3 (Joules/Mol) 103.64898 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.38 36.39 83.24 146.14 193.86 (Kelvin) 217.58 284.75 294.01 353.68 434.17 486.14 507.85 529.40 650.05 708.01 762.43 816.75 838.04 931.80 953.64 1003.88 1054.00 1125.63 1177.76 1238.55 1298.23 1313.08 1360.16 1377.53 1506.08 1550.62 1627.97 1684.28 1690.95 1734.70 1746.00 1767.08 1851.07 1874.16 1884.95 1908.45 1988.87 2069.42 2102.60 2123.63 2151.49 2163.42 2206.30 2300.80 2364.03 2605.83 4331.48 4352.87 4417.37 4445.04 4512.21 4569.90 4578.63 4613.43 5392.58 Zero-point correction= 0.165175 (Hartree/Particle) Thermal correction to Energy= 0.177958 Thermal correction to Enthalpy= 0.178902 Thermal correction to Gibbs Free Energy= 0.122432 Sum of electronic and zero-point Energies= -3148.209964 Sum of electronic and thermal Energies= -3148.197181 Sum of electronic and thermal Enthalpies= -3148.196237 Sum of electronic and thermal Free Energies= -3148.252707 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.670 45.823 118.851 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.377 Rotational 0.889 2.981 32.839 Vibrational 109.893 39.862 43.635 Vibration 1 0.593 1.986 7.046 Vibration 2 0.593 1.985 6.168 Vibration 3 0.596 1.974 4.529 Vibration 4 0.604 1.948 3.424 Vibration 5 0.613 1.919 2.877 Vibration 6 0.619 1.901 2.657 Vibration 7 0.637 1.843 2.152 Vibration 8 0.640 1.834 2.094 Vibration 9 0.660 1.770 1.760 Vibration 10 0.694 1.670 1.407 Vibration 11 0.718 1.600 1.222 Vibration 12 0.729 1.569 1.153 Vibration 13 0.741 1.538 1.088 Vibration 14 0.810 1.357 0.790 Vibration 15 0.848 1.268 0.678 Vibration 16 0.885 1.184 0.587 Vibration 17 0.924 1.101 0.509 Vibration 18 0.939 1.069 0.481 Q Log10(Q) Ln(Q) Total Bot 0.484429D-56 -56.314770 -129.669550 Total V=0 0.457577D+20 19.660464 45.269892 Vib (Bot) 0.964454D-71 -71.015718 -163.519735 Vib (Bot) 1 0.127465D+02 1.105392 2.545259 Vib (Bot) 2 0.818802D+01 0.913179 2.102672 Vib (Bot) 3 0.357014D+01 0.552685 1.272604 Vib (Bot) 4 0.201987D+01 0.305324 0.703036 Vib (Bot) 5 0.151124D+01 0.179334 0.412931 Vib (Bot) 6 0.134037D+01 0.127224 0.292944 Vib (Bot) 7 0.100828D+01 0.003582 0.008249 Vib (Bot) 8 0.974120D+00 -0.011387 -0.026220 Vib (Bot) 9 0.795513D+00 -0.099352 -0.228767 Vib (Bot) 10 0.629593D+00 -0.200940 -0.462682 Vib (Bot) 11 0.550284D+00 -0.259413 -0.597321 Vib (Bot) 12 0.521686D+00 -0.282591 -0.650690 Vib (Bot) 13 0.495482D+00 -0.304972 -0.702224 Vib (Bot) 14 0.378997D+00 -0.421364 -0.970226 Vib (Bot) 15 0.336325D+00 -0.473241 -1.089678 Vib (Bot) 16 0.301823D+00 -0.520247 -1.197914 Vib (Bot) 17 0.271740D+00 -0.565846 -1.302909 Vib (Bot) 18 0.260966D+00 -0.583416 -1.343365 Vib (V=0) 0.910994D+05 4.959516 11.419707 Vib (V=0) 1 0.132563D+02 1.122423 2.584475 Vib (V=0) 2 0.870327D+01 0.939682 2.163699 Vib (V=0) 3 0.410498D+01 0.613311 1.412201 Vib (V=0) 4 0.258084D+01 0.411761 0.948115 Vib (V=0) 5 0.209181D+01 0.320522 0.738028 Vib (V=0) 6 0.193059D+01 0.285690 0.657825 Vib (V=0) 7 0.162545D+01 0.210973 0.485784 Vib (V=0) 8 0.159495D+01 0.202746 0.466841 Vib (V=0) 9 0.143960D+01 0.158241 0.364363 Vib (V=0) 10 0.130398D+01 0.115272 0.265423 Vib (V=0) 11 0.124351D+01 0.094651 0.217941 Vib (V=0) 12 0.122260D+01 0.087286 0.200983 Vib (V=0) 13 0.120392D+01 0.080597 0.185582 Vib (V=0) 14 0.112741D+01 0.052081 0.119920 Vib (V=0) 15 0.110259D+01 0.042414 0.097662 Vib (V=0) 16 0.108404D+01 0.035043 0.080690 Vib (V=0) 17 0.106907D+01 0.029007 0.066791 Vib (V=0) 18 0.106401D+01 0.026944 0.062041 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.149785D+09 8.175468 18.824710 Rotational 0.335336D+07 6.525481 15.025475 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000903 -0.000003523 -0.000012579 2 6 -0.000016808 -0.000005163 -0.000003173 3 6 0.000013378 0.000000764 0.000000146 4 6 -0.000010872 0.000000962 -0.000008191 5 6 -0.000000189 -0.000014452 0.000036362 6 6 0.000007862 0.000004474 -0.000016268 7 6 0.000015054 0.000003894 0.000010616 8 1 -0.000002968 0.000002216 -0.000008874 9 35 -0.000009235 -0.000000499 0.000000675 10 8 0.000010070 0.000006483 -0.000021784 11 6 0.000005078 -0.000004868 0.000012787 12 1 -0.000001234 -0.000001044 -0.000000774 13 1 -0.000002172 0.000001405 -0.000001146 14 1 -0.000002430 0.000000061 0.000000314 15 1 0.000000713 0.000005100 0.000005813 16 1 0.000000593 -0.000000469 0.000001135 17 6 -0.000006843 0.000007074 -0.000005636 18 8 0.000003185 0.000000935 0.000003520 19 1 -0.000001081 -0.000000452 0.000000712 20 8 0.000003071 -0.000004797 0.000003439 21 1 -0.000000893 0.000000718 -0.000002369 22 1 -0.000003375 0.000001180 0.000005274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036362 RMS 0.000008186 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022196 RMS 0.000004597 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00034 0.00065 0.00307 0.00412 0.00746 Eigenvalues --- 0.01245 0.01373 0.01547 0.01866 0.01990 Eigenvalues --- 0.02018 0.02442 0.02602 0.03986 0.04544 Eigenvalues --- 0.04811 0.05133 0.05840 0.06655 0.08310 Eigenvalues --- 0.08480 0.08606 0.08690 0.11477 0.11779 Eigenvalues --- 0.12354 0.12922 0.14215 0.15247 0.16727 Eigenvalues --- 0.17783 0.18235 0.18319 0.19049 0.19108 Eigenvalues --- 0.19663 0.20603 0.23661 0.26629 0.28763 Eigenvalues --- 0.30536 0.31013 0.32553 0.32643 0.32802 Eigenvalues --- 0.33528 0.34179 0.34340 0.35572 0.35823 Eigenvalues --- 0.36126 0.37012 0.38462 0.39315 0.44264 Eigenvalues --- 0.45283 0.48111 0.51066 0.52776 0.87431 Angle between quadratic step and forces= 74.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032179 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84736 0.00001 0.00000 0.00002 0.00002 2.84739 R2 2.86878 -0.00000 0.00000 -0.00002 -0.00002 2.86877 R3 2.06177 0.00000 0.00000 0.00001 0.00001 2.06178 R4 2.07161 -0.00000 0.00000 -0.00001 -0.00001 2.07160 R5 2.62867 0.00001 0.00000 0.00003 0.00003 2.62871 R6 2.63593 -0.00001 0.00000 -0.00003 -0.00003 2.63590 R7 2.62520 0.00001 0.00000 0.00001 0.00001 2.62521 R8 2.04706 -0.00000 0.00000 -0.00000 -0.00000 2.04706 R9 2.63946 -0.00000 0.00000 0.00001 0.00001 2.63947 R10 2.04235 0.00000 0.00000 0.00001 0.00001 2.04236 R11 2.64493 0.00001 0.00000 0.00002 0.00002 2.64495 R12 5.43391 0.00000 0.00000 0.00009 0.00009 5.43400 R13 2.56092 -0.00001 0.00000 -0.00006 -0.00006 2.56086 R14 2.61590 -0.00000 0.00000 -0.00001 -0.00001 2.61588 R15 3.61324 0.00001 0.00000 0.00005 0.00005 3.61330 R16 2.04626 0.00001 0.00000 0.00002 0.00002 2.04628 R17 5.39880 0.00000 0.00000 -0.00002 -0.00002 5.39878 R18 2.68656 0.00001 0.00000 0.00002 0.00002 2.68658 R19 2.05511 -0.00000 0.00000 -0.00000 -0.00000 2.05510 R20 2.06682 -0.00000 0.00000 -0.00001 -0.00001 2.06681 R21 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R22 2.56478 -0.00000 0.00000 -0.00001 -0.00001 2.56477 R23 2.27111 0.00001 0.00000 0.00001 0.00001 2.27112 R24 1.83369 0.00000 0.00000 0.00000 0.00000 1.83369 A1 2.00201 -0.00000 0.00000 -0.00002 -0.00002 2.00200 A2 1.94128 0.00000 0.00000 0.00000 0.00000 1.94128 A3 1.93550 -0.00000 0.00000 -0.00003 -0.00003 1.93547 A4 1.88557 -0.00000 0.00000 -0.00001 -0.00001 1.88556 A5 1.84637 0.00001 0.00000 0.00007 0.00007 1.84643 A6 1.84405 -0.00000 0.00000 -0.00001 -0.00001 1.84404 A7 2.12380 0.00001 0.00000 0.00005 0.00005 2.12384 A8 2.09770 -0.00001 0.00000 -0.00002 -0.00002 2.09769 A9 2.06168 -0.00000 0.00000 -0.00003 -0.00003 2.06165 A10 2.11525 -0.00000 0.00000 -0.00002 -0.00002 2.11523 A11 2.09291 0.00000 0.00000 0.00003 0.00003 2.09294 A12 2.07496 0.00000 0.00000 -0.00001 -0.00001 2.07496 A13 2.10674 0.00001 0.00000 0.00006 0.00006 2.10680 A14 2.08075 0.00000 0.00000 0.00002 0.00002 2.08077 A15 2.09569 -0.00001 0.00000 -0.00008 -0.00008 2.09562 A16 2.05949 -0.00001 0.00000 -0.00007 -0.00007 2.05942 A17 2.67510 -0.00001 0.00000 -0.00008 -0.00008 2.67502 A18 2.17254 0.00001 0.00000 0.00002 0.00002 2.17256 A19 2.05115 0.00001 0.00000 0.00005 0.00005 2.05120 A20 1.43553 0.00000 0.00000 0.00006 0.00006 1.43559 A21 2.11163 0.00001 0.00000 0.00002 0.00002 2.11165 A22 2.11157 0.00000 0.00000 0.00004 0.00004 2.11161 A23 2.09699 -0.00001 0.00000 -0.00006 -0.00006 2.09693 A24 2.73484 0.00001 0.00000 0.00007 0.00007 2.73491 A25 2.07462 0.00000 0.00000 0.00003 0.00003 2.07465 A26 1.45135 0.00000 0.00000 -0.00000 -0.00000 1.45134 A27 0.87273 0.00000 0.00000 0.00000 0.00000 0.87273 A28 2.07017 0.00002 0.00000 0.00008 0.00008 2.07025 A29 1.84316 -0.00000 0.00000 -0.00001 -0.00001 1.84315 A30 1.94258 -0.00000 0.00000 -0.00002 -0.00002 1.94256 A31 1.94305 -0.00000 0.00000 -0.00001 -0.00001 1.94304 A32 1.91010 0.00000 0.00000 0.00003 0.00003 1.91012 A33 1.90954 0.00000 0.00000 0.00001 0.00001 1.90954 A34 1.91393 0.00000 0.00000 0.00002 0.00002 1.91395 A35 1.93275 0.00000 0.00000 0.00001 0.00001 1.93276 A36 2.21193 -0.00000 0.00000 -0.00001 -0.00001 2.21193 A37 2.13813 0.00000 0.00000 -0.00000 -0.00000 2.13813 A38 1.86439 -0.00000 0.00000 -0.00000 -0.00000 1.86438 D1 1.23520 0.00000 0.00000 0.00006 0.00006 1.23525 D2 -1.90694 0.00000 0.00000 -0.00002 -0.00002 -1.90696 D3 -2.90163 0.00000 0.00000 0.00003 0.00003 -2.90159 D4 0.23942 -0.00000 0.00000 -0.00004 -0.00004 0.23938 D5 -0.85488 -0.00000 0.00000 0.00000 0.00000 -0.85488 D6 2.28617 -0.00000 0.00000 -0.00007 -0.00007 2.28610 D7 2.84387 0.00000 0.00000 0.00018 0.00018 2.84405 D8 -0.32653 0.00000 0.00000 0.00021 0.00021 -0.32632 D9 0.66785 -0.00000 0.00000 0.00020 0.00020 0.66804 D10 -2.50256 0.00000 0.00000 0.00023 0.00023 -2.50233 D11 -1.30033 -0.00000 0.00000 0.00018 0.00018 -1.30015 D12 1.81245 -0.00000 0.00000 0.00021 0.00021 1.81266 D13 -3.14086 0.00000 0.00000 0.00003 0.00003 -3.14083 D14 -0.01110 0.00000 0.00000 0.00004 0.00004 -0.01106 D15 0.00126 0.00000 0.00000 0.00011 0.00011 0.00137 D16 3.13103 0.00000 0.00000 0.00011 0.00011 3.13114 D17 -3.14105 0.00000 0.00000 -0.00009 -0.00009 -3.14113 D18 -0.00063 -0.00000 0.00000 -0.00003 -0.00003 -0.00065 D19 -3.13553 -0.00000 0.00000 -0.00028 -0.00028 -3.13581 D20 0.00002 -0.00000 0.00000 -0.00016 -0.00016 -0.00014 D21 3.14044 -0.00000 0.00000 -0.00010 -0.00010 3.14034 D22 0.00554 -0.00000 0.00000 -0.00035 -0.00035 0.00519 D23 -0.00066 -0.00000 0.00000 0.00005 0.00005 -0.00061 D24 3.13872 0.00000 0.00000 0.00015 0.00015 3.13887 D25 -3.13055 0.00000 0.00000 0.00005 0.00005 -3.13050 D26 0.00884 0.00000 0.00000 0.00014 0.00014 0.00898 D27 -0.00120 -0.00000 0.00000 -0.00017 -0.00017 -0.00137 D28 -0.00673 -0.00000 0.00000 -0.00021 -0.00021 -0.00694 D29 -3.14013 0.00000 0.00000 -0.00001 -0.00001 -3.14014 D30 -3.14057 -0.00000 0.00000 -0.00026 -0.00026 -3.14083 D31 3.13709 -0.00000 0.00000 -0.00030 -0.00030 3.13679 D32 0.00369 -0.00000 0.00000 -0.00011 -0.00011 0.00358 D33 0.00248 0.00000 0.00000 0.00012 0.00012 0.00260 D34 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D35 0.00746 0.00000 0.00000 0.00011 0.00011 0.00757 D36 -3.14095 -0.00000 0.00000 -0.00005 -0.00005 -3.14100 D37 -0.01428 -0.00000 0.00000 -0.00074 -0.00074 -0.01503 D38 3.12997 -0.00000 0.00000 -0.00059 -0.00059 3.12937 D39 3.13103 -0.00000 0.00000 -0.00066 -0.00066 3.13037 D40 -0.00193 -0.00000 0.00000 0.00005 0.00005 -0.00188 D41 3.14082 -0.00000 0.00000 -0.00001 -0.00001 3.14082 D42 -0.00712 0.00000 0.00000 0.00024 0.00024 -0.00688 D43 3.14030 0.00000 0.00000 0.00002 0.00002 3.14032 D44 -3.13377 0.00000 0.00000 0.00064 0.00064 -3.13313 D45 -1.06253 0.00000 0.00000 0.00065 0.00065 -1.06188 D46 1.07860 0.00000 0.00000 0.00065 0.00065 1.07924 D47 3.10137 0.00000 0.00000 0.00010 0.00010 3.10147 D48 -0.01285 0.00000 0.00000 0.00007 0.00007 -0.01277 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001437 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-1.209883D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5068 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5181 -DE/DX = 0.0 ! ! R3 R(1,21) 1.091 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.391 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3949 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3892 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3967 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0808 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3996 -DE/DX = 0.0 ! ! R12 R(5,9) 2.8755 -DE/DX = 0.0 ! ! R13 R(5,10) 1.3552 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3843 -DE/DX = 0.0 ! ! R15 R(6,9) 1.912 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0828 -DE/DX = 0.0 ! ! R17 R(7,9) 2.8569 -DE/DX = 0.0 ! ! R18 R(10,11) 1.4217 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0875 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0937 -DE/DX = 0.0 ! ! R21 R(11,14) 1.0938 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3572 -DE/DX = 0.0 ! ! R23 R(17,20) 1.2018 -DE/DX = 0.0 ! ! R24 R(18,19) 0.9703 -DE/DX = 0.0 ! ! A1 A(2,1,17) 114.7069 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.227 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.896 -DE/DX = 0.0 ! ! A4 A(17,1,21) 108.0352 -DE/DX = 0.0 ! ! A5 A(17,1,22) 105.789 -DE/DX = 0.0 ! ! A6 A(21,1,22) 105.6563 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6847 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.1895 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1258 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1951 -DE/DX = 0.0 ! ! A11 A(2,3,16) 119.9149 -DE/DX = 0.0 ! ! A12 A(4,3,16) 118.8865 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.7074 -DE/DX = 0.0 ! ! A14 A(3,4,15) 119.2182 -DE/DX = 0.0 ! ! A15 A(5,4,15) 120.0743 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.9999 -DE/DX = 0.0 ! ! A17 A(4,5,9) 153.2719 -DE/DX = 0.0 ! ! A18 A(4,5,10) 124.4776 -DE/DX = 0.0 ! ! A19 A(6,5,10) 117.5223 -DE/DX = 0.0 ! ! A20 A(9,5,10) 82.2497 -DE/DX = 0.0 ! ! A21 A(5,6,7) 120.9873 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.9843 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.1487 -DE/DX = 0.0 ! ! A24 A(2,7,9) 156.6948 -DE/DX = 0.0 ! ! A25 A(6,7,8) 118.867 -DE/DX = 0.0 ! ! A26 A(8,7,9) 83.1561 -DE/DX = 0.0 ! ! A27 A(5,9,7) 50.0037 -DE/DX = 0.0 ! ! A28 A(5,10,11) 118.6118 -DE/DX = 0.0 ! ! A29 A(10,11,12) 105.6055 -DE/DX = 0.0 ! ! A30 A(10,11,13) 111.3017 -DE/DX = 0.0 ! ! A31 A(10,11,14) 111.3287 -DE/DX = 0.0 ! ! A32 A(12,11,13) 109.4405 -DE/DX = 0.0 ! ! A33 A(12,11,14) 109.4084 -DE/DX = 0.0 ! ! A34 A(13,11,14) 109.6602 -DE/DX = 0.0 ! ! A35 A(1,17,18) 110.7383 -DE/DX = 0.0 ! ! A36 A(1,17,20) 126.7345 -DE/DX = 0.0 ! ! A37 A(18,17,20) 122.5061 -DE/DX = 0.0 ! ! A38 A(17,18,19) 106.8214 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 70.7715 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) -109.2596 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -166.2509 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 13.718 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) -48.9811 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) 130.9878 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) 162.9417 -DE/DX = 0.0 ! ! D8 D(2,1,17,20) -18.709 -DE/DX = 0.0 ! ! D9 D(21,1,17,18) 38.2648 -DE/DX = 0.0 ! ! D10 D(21,1,17,20) -143.3859 -DE/DX = 0.0 ! ! D11 D(22,1,17,18) -74.5036 -DE/DX = 0.0 ! ! D12 D(22,1,17,20) 103.8457 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.9583 -DE/DX = 0.0 ! ! D14 D(1,2,3,16) -0.6359 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) 0.0722 -DE/DX = 0.0 ! ! D16 D(7,2,3,16) 179.3946 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) -179.9686 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) -0.0358 -DE/DX = 0.0 ! ! D19 D(1,2,7,9) -179.6525 -DE/DX = 0.0 ! ! D20 D(3,2,7,6) 0.0014 -DE/DX = 0.0 ! ! D21 D(3,2,7,8) 179.9341 -DE/DX = 0.0 ! ! D22 D(3,2,7,9) 0.3175 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.0379 -DE/DX = 0.0 ! ! D24 D(2,3,4,15) 179.8355 -DE/DX = 0.0 ! ! D25 D(16,3,4,5) -179.3671 -DE/DX = 0.0 ! ! D26 D(16,3,4,15) 0.5063 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.069 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) -0.3857 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -179.9161 -DE/DX = 0.0 ! ! D30 D(15,4,5,6) -179.9414 -DE/DX = 0.0 ! ! D31 D(15,4,5,9) 179.7419 -DE/DX = 0.0 ! ! D32 D(15,4,5,10) 0.2116 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.1423 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) 180.0002 -DE/DX = 0.0 ! ! D35 D(4,5,9,7) 0.4277 -DE/DX = 0.0 ! ! D36 D(10,5,9,7) -179.963 -DE/DX = 0.0 ! ! D37 D(4,5,10,11) -0.8183 -DE/DX = 0.0 ! ! D38 D(6,5,10,11) 179.334 -DE/DX = 0.0 ! ! D39 D(9,5,10,11) 179.3949 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) -0.1104 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) 179.956 -DE/DX = 0.0 ! ! D42 D(2,7,9,5) -0.4077 -DE/DX = 0.0 ! ! D43 D(8,7,9,5) 179.9261 -DE/DX = 0.0 ! ! D44 D(5,10,11,12) -179.5517 -DE/DX = 0.0 ! ! D45 D(5,10,11,13) -60.8785 -DE/DX = 0.0 ! ! D46 D(5,10,11,14) 61.7991 -DE/DX = 0.0 ! ! D47 D(1,17,18,19) 177.6954 -DE/DX = 0.0 ! ! D48 D(20,17,18,19) -0.736 -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 0.987644D+00 0.251034D+01 0.837359D+01 x 0.903892D+00 0.229746D+01 0.766352D+01 y 0.244696D+00 0.621955D+00 0.207462D+01 z -0.313917D+00 -0.797897D+00 -0.266150D+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 0.141704D+03 0.209983D+02 0.233638D+02 aniso 0.782132D+02 0.115900D+02 0.128956D+02 xx 0.146266D+03 0.216744D+02 0.241160D+02 yx -0.125509D+02 -0.185985D+01 -0.206936D+01 yy 0.976084D+02 0.144641D+02 0.160934D+02 zx -0.499361D+01 -0.739977D+00 -0.823335D+00 zy 0.962365D+01 0.142608D+01 0.158673D+01 zz 0.181237D+03 0.268565D+02 0.298819D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.13741610 -0.07224860 -0.26486716 6 2.50744257 -0.78352979 -1.04350879 6 4.56684262 -0.38805368 0.54154400 6 6.99766789 -1.04974967 -0.19664084 6 7.43947062 -2.13633350 -2.56114365 6 5.36404847 -2.53643881 -4.15117539 6 2.94719303 -1.86989717 -3.40455566 1 1.38872428 -2.20735530 -4.68692976 35 5.86071598 -4.03035005 -7.40341583 8 9.74542145 -2.83866426 -3.42580649 6 11.88756002 -2.42728537 -1.85749196 1 13.49954725 -3.11225955 -2.93256305 1 12.14034315 -0.41817869 -1.44357367 1 11.73997734 -3.48833553 -0.08970015 1 8.55457671 -0.71083343 1.08099852 1 4.29045136 0.46904803 2.37986682 6 -0.63650303 2.75061049 -0.15395233 8 -3.15651310 3.22762827 -0.14363373 1 -3.35193809 5.04529666 -0.00114031 8 0.91859198 4.40116107 -0.03023928 1 -1.53796353 -0.91932067 -1.51859970 1 -0.57047195 -0.79600575 1.62727606 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.987644D+00 0.251034D+01 0.837359D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.987644D+00 0.251034D+01 0.837359D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.141704D+03 0.209983D+02 0.233638D+02 aniso 0.782132D+02 0.115900D+02 0.128956D+02 xx 0.169329D+03 0.250919D+02 0.279185D+02 yx -0.195017D+02 -0.288986D+01 -0.321540D+01 yy 0.113272D+03 0.167852D+02 0.186761D+02 zx -0.815102D+01 -0.120786D+01 -0.134392D+01 zy 0.283951D+02 0.420772D+01 0.468172D+01 zz 0.142510D+03 0.211178D+02 0.234967D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C9H9Br1O3\ESSELMAN\18-M ay-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C9H10O3 brominated 4′-methoxyphenylacetic acid C1 3\ \0,1\C,-0.1613541358,0.014237163,-0.0125291288\C,-0.0931685713,0.03019 92904,1.4926027183\C,1.1076291921,-0.1490256896,2.1715271988\C,1.15864 76857,-0.133288826,3.5596963539\C,-0.0002224565,0.0646940507,4.3138218 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ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 1 hours 59 minutes 27.6 seconds. Elapsed time: 0 days 0 hours 7 minutes 30.8 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Sun May 18 09:29:21 2025.