Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385169/Gau-268229.inp" -scrdir="/scratch/webmo-1704971/385169/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 268230. 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 20-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) -------------------------------------------------------- 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=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=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; --------------------------------------- C9H11ON 4-bromo-2-methylacetanilide H2O --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 Br 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 N 3 B11 4 A10 5 D9 0 C 12 B12 3 A11 4 D10 0 C 13 B13 12 A12 3 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 O 13 B17 14 A16 15 D15 0 H 12 B18 3 A17 4 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.50553 B2 1.40589 B3 1.39355 B4 1.3895 B5 1.38511 B6 1.38689 B7 1.0821 B8 1.92367 B9 1.08115 B10 1.08178 B11 1.41975 B12 1.36696 B13 1.50947 B14 1.08844 B15 1.08862 B16 1.09247 B17 1.2302 B18 1.01274 B19 1.08931 B20 1.09243 B21 1.09446 A1 121.30335 A2 120.29227 A3 120.91612 A4 118.50139 A5 121.42813 A6 120.17459 A7 119.39032 A8 121.1936 A9 119.2755 A10 120.69661 A11 129.86083 A12 119.05989 A13 107.84124 A14 113.04072 A15 109.67216 A16 121.34639 A17 117.03054 A18 110.77302 A19 111.17227 A20 111.58525 D1 -179.41383 D2 -1.74475 D3 1.44839 D4 -0.1638 D5 179.93258 D6 179.53019 D7 -179.07353 D8 -177.70943 D9 -179.37542 D10 -4.8324 D11 179.23773 D12 -149.66292 D13 -27.85513 D14 93.06268 D15 29.56092 D16 178.89584 D17 -173.43248 D18 -52.7863 D19 66.73801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5055 estimate D2E/DX2 ! ! R2 R(1,20) 1.0893 estimate D2E/DX2 ! ! R3 R(1,21) 1.0924 estimate D2E/DX2 ! ! R4 R(1,22) 1.0945 estimate D2E/DX2 ! ! R5 R(2,3) 1.4059 estimate D2E/DX2 ! ! R6 R(2,7) 1.3951 estimate D2E/DX2 ! ! R7 R(3,4) 1.3935 estimate D2E/DX2 ! ! R8 R(3,12) 1.4198 estimate D2E/DX2 ! ! R9 R(4,5) 1.3895 estimate D2E/DX2 ! ! R10 R(4,11) 1.0818 estimate D2E/DX2 ! ! R11 R(5,6) 1.3851 estimate D2E/DX2 ! ! R12 R(5,10) 1.0812 estimate D2E/DX2 ! ! R13 R(6,7) 1.3869 estimate D2E/DX2 ! ! R14 R(6,9) 1.9237 estimate D2E/DX2 ! ! R15 R(7,8) 1.0821 estimate D2E/DX2 ! ! R16 R(12,13) 1.367 estimate D2E/DX2 ! ! R17 R(12,19) 1.0127 estimate D2E/DX2 ! ! R18 R(13,14) 1.5095 estimate D2E/DX2 ! ! R19 R(13,18) 1.2302 estimate D2E/DX2 ! ! R20 R(14,15) 1.0884 estimate D2E/DX2 ! ! R21 R(14,16) 1.0886 estimate D2E/DX2 ! ! R22 R(14,17) 1.0925 estimate D2E/DX2 ! ! A1 A(2,1,20) 110.773 estimate D2E/DX2 ! ! A2 A(2,1,21) 111.1723 estimate D2E/DX2 ! ! A3 A(2,1,22) 111.5852 estimate D2E/DX2 ! ! A4 A(20,1,21) 108.4412 estimate D2E/DX2 ! ! A5 A(20,1,22) 107.5773 estimate D2E/DX2 ! ! A6 A(21,1,22) 107.1235 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.3033 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.3393 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.3572 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.2923 estimate D2E/DX2 ! ! A11 A(2,3,12) 118.9695 estimate D2E/DX2 ! ! A12 A(4,3,12) 120.6966 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.9161 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.803 estimate D2E/DX2 ! ! A15 A(5,4,11) 119.2755 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.5014 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.296 estimate D2E/DX2 ! ! A18 A(6,5,10) 121.1936 estimate D2E/DX2 ! ! A19 A(5,6,7) 121.4281 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.3903 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.1808 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.4814 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.3396 estimate D2E/DX2 ! ! A24 A(6,7,8) 120.1746 estimate D2E/DX2 ! ! A25 A(3,12,13) 129.8608 estimate D2E/DX2 ! ! A26 A(3,12,19) 117.0305 estimate D2E/DX2 ! ! A27 A(13,12,19) 113.0185 estimate D2E/DX2 ! ! A28 A(12,13,14) 119.0599 estimate D2E/DX2 ! ! A29 A(12,13,18) 119.5892 estimate D2E/DX2 ! ! A30 A(14,13,18) 121.3464 estimate D2E/DX2 ! ! A31 A(13,14,15) 107.8412 estimate D2E/DX2 ! ! A32 A(13,14,16) 113.0407 estimate D2E/DX2 ! ! A33 A(13,14,17) 109.6722 estimate D2E/DX2 ! ! A34 A(15,14,16) 109.9858 estimate D2E/DX2 ! ! A35 A(15,14,17) 107.9156 estimate D2E/DX2 ! ! A36 A(16,14,17) 108.2684 estimate D2E/DX2 ! ! D1 D(20,1,2,3) -173.4325 estimate D2E/DX2 ! ! D2 D(20,1,2,7) 6.4267 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -52.7863 estimate D2E/DX2 ! ! D4 D(21,1,2,7) 127.0729 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 66.738 estimate D2E/DX2 ! ! D6 D(22,1,2,7) -113.4028 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.4138 estimate D2E/DX2 ! ! D8 D(1,2,3,12) -1.7425 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.7242 estimate D2E/DX2 ! ! D10 D(7,2,3,12) 178.3955 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -179.3204 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -0.0809 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.5429 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 179.7824 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -1.7448 estimate D2E/DX2 ! ! D16 D(2,3,4,11) 177.4087 estimate D2E/DX2 ! ! D17 D(12,3,4,5) -179.3754 estimate D2E/DX2 ! ! D18 D(12,3,4,11) -0.222 estimate D2E/DX2 ! ! D19 D(2,3,12,13) 177.506 estimate D2E/DX2 ! ! D20 D(2,3,12,19) 1.2342 estimate D2E/DX2 ! ! D21 D(4,3,12,13) -4.8324 estimate D2E/DX2 ! ! D22 D(4,3,12,19) 178.8958 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 1.4484 estimate D2E/DX2 ! ! D24 D(3,4,5,10) -179.6318 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -177.7094 estimate D2E/DX2 ! ! D26 D(11,4,5,10) 1.2104 estimate D2E/DX2 ! ! D27 D(4,5,6,7) -0.1638 estimate D2E/DX2 ! ! D28 D(4,5,6,9) 179.5302 estimate D2E/DX2 ! ! D29 D(10,5,6,7) -179.0735 estimate D2E/DX2 ! ! D30 D(10,5,6,9) 0.6205 estimate D2E/DX2 ! ! D31 D(5,6,7,2) -0.8342 estimate D2E/DX2 ! ! D32 D(5,6,7,8) 179.9326 estimate D2E/DX2 ! ! D33 D(9,6,7,2) 179.4711 estimate D2E/DX2 ! ! D34 D(9,6,7,8) 0.238 estimate D2E/DX2 ! ! D35 D(3,12,13,14) 179.2377 estimate D2E/DX2 ! ! D36 D(3,12,13,18) 0.0 estimate D2E/DX2 ! ! D37 D(19,12,13,14) -4.3704 estimate D2E/DX2 ! ! D38 D(19,12,13,18) 176.3919 estimate D2E/DX2 ! ! D39 D(12,13,14,15) -149.6629 estimate D2E/DX2 ! ! D40 D(12,13,14,16) -27.8551 estimate D2E/DX2 ! ! D41 D(12,13,14,17) 93.0627 estimate D2E/DX2 ! ! D42 D(18,13,14,15) 29.5609 estimate D2E/DX2 ! ! D43 D(18,13,14,16) 151.3687 estimate D2E/DX2 ! ! D44 D(18,13,14,17) -87.7135 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 112 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.505530 3 6 0 1.201235 0.000000 2.235988 4 6 0 1.176677 -0.012310 3.629264 5 6 0 -0.027418 0.011528 4.322289 6 6 0 -1.207453 0.017143 3.597023 7 6 0 -1.204006 0.002958 2.210206 8 1 0 -2.138081 0.006585 1.663913 9 35 0 -2.889277 0.036259 4.530617 10 1 0 -0.034632 0.007680 5.403411 11 1 0 2.105011 -0.054659 4.183023 12 7 0 2.433845 -0.037770 1.532467 13 6 0 3.715142 -0.000001 2.007276 14 6 0 4.862124 -0.073422 1.028742 15 1 0 5.697449 -0.559004 1.529883 16 1 0 4.610637 -0.612793 0.117184 17 1 0 5.176109 0.936161 0.753718 18 8 0 3.911819 0.078539 3.219108 19 1 0 2.386408 -0.043876 0.520862 20 1 0 -1.011815 0.116490 -0.386342 21 1 0 0.616092 0.811268 -0.394556 22 1 0 0.401930 -0.934979 -0.402637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505530 0.000000 3 C 2.538229 1.405893 0.000000 4 C 3.815269 2.427955 1.393546 0.000000 5 C 4.322391 2.816916 2.421233 1.389495 0.000000 6 C 3.794313 2.415074 2.766675 2.384531 1.385108 7 C 2.516873 1.395066 2.405381 2.771572 2.417711 8 H 2.709251 2.143949 3.387970 3.853645 3.394390 9 Br 5.373614 4.183347 4.690301 4.164947 2.869538 10 H 5.403527 3.898043 3.399999 2.148318 1.081153 11 H 4.683134 3.406322 2.147264 1.081779 2.137997 12 N 2.876366 2.434287 1.419752 2.444928 3.720665 13 C 4.222729 3.748871 2.524290 3.012441 4.400702 14 C 4.970307 4.885997 3.855508 4.510983 5.895955 15 H 5.925703 5.724859 4.585522 5.014345 6.395088 16 H 4.652657 4.853966 4.060649 4.948470 6.291600 17 H 5.313812 5.313542 4.344324 5.016355 6.377016 18 O 5.066671 4.271399 2.884434 2.767215 4.091343 19 H 2.442983 2.581945 2.085238 3.335657 4.503384 20 H 1.089311 2.148609 3.433333 4.575061 4.811576 21 H 1.092428 2.155934 2.814305 4.145318 4.827247 22 H 1.094463 2.162599 2.911257 4.208060 4.837886 6 7 8 9 10 6 C 0.000000 7 C 1.386894 0.000000 8 H 2.145482 1.082101 0.000000 9 Br 1.923667 2.868023 2.963641 0.000000 10 H 2.153750 3.400591 4.290494 2.985227 0.000000 11 H 3.364666 3.852911 4.934926 5.007195 2.464002 12 N 4.186222 3.700669 4.574030 6.109829 4.591258 13 C 5.172962 4.923334 5.863289 7.070143 5.059111 14 C 6.591209 6.180585 7.029417 8.506432 6.566775 15 H 7.230677 6.957638 7.857059 9.115405 6.941333 16 H 6.808544 6.210472 6.951344 8.726303 7.064538 17 H 7.048322 6.610454 7.428993 8.951271 7.045108 18 O 5.133570 5.214908 6.247007 6.926525 4.511172 19 H 4.730997 3.968268 4.666917 6.627021 5.450080 20 H 3.989404 2.606126 2.341816 5.263819 5.872646 21 H 4.459670 3.278857 3.531328 6.094717 5.889449 22 H 4.415193 3.207134 3.407173 6.009354 5.898253 11 12 13 14 15 11 H 0.000000 12 N 2.670929 0.000000 13 C 2.707283 1.366965 0.000000 14 C 4.189452 2.480232 1.509466 0.000000 15 H 4.494344 3.304967 2.114221 1.088439 0.000000 16 H 4.808400 2.659342 2.179420 1.088625 1.783191 17 H 4.708874 3.012475 2.140614 1.092467 1.763447 18 O 2.052176 2.245594 1.230199 2.392463 2.539374 19 H 3.672972 1.012735 1.994213 2.527446 3.499496 20 H 5.533805 3.946922 5.299726 6.044972 7.010166 21 H 4.890903 2.781818 4.003881 4.564783 5.603687 22 H 4.970284 2.945893 4.202289 4.762820 5.649647 16 17 18 19 20 16 H 0.000000 17 H 1.767539 0.000000 18 O 3.253955 2.900361 0.000000 19 H 2.331055 2.965995 3.101999 0.000000 20 H 5.691867 6.345235 6.102695 3.520888 0.000000 21 H 4.271559 4.704029 4.945430 2.168705 1.769990 22 H 4.252908 5.256530 5.144276 2.363275 1.761967 21 22 21 H 0.000000 22 H 1.759349 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.032047 2.719896 0.024823 2 6 0 0.430232 1.339993 0.007281 3 6 0 1.239293 0.190240 0.002404 4 6 0 0.659933 -1.076840 -0.026214 5 6 0 -0.720946 -1.230872 -0.014095 6 6 0 -1.512693 -0.094408 -0.003600 7 6 0 -0.955067 1.175444 -0.001614 8 1 0 -1.592893 2.049555 0.005552 9 35 0 -3.427586 -0.277898 -0.000451 10 1 0 -1.159693 -2.218861 -0.030561 11 1 0 1.289801 -1.955133 -0.072203 12 7 0 2.650607 0.342625 -0.023438 13 6 0 3.634966 -0.605176 0.012673 14 6 0 5.077991 -0.166156 -0.045873 15 1 0 5.646934 -0.954839 -0.534731 16 1 0 5.215868 0.774989 -0.575343 17 1 0 5.468224 -0.049173 0.967792 18 8 0 3.330243 -1.795263 0.077682 19 1 0 3.011547 1.288840 -0.017899 20 1 0 0.258187 3.477414 0.142745 21 1 0 1.748446 2.827535 0.842493 22 1 0 1.568352 2.937100 -0.904181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8612786 0.2723376 0.2383112 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 908.5453380299 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.30D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.53D-07 NBFU= 408 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10898508. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1526. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1423 1309. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1275 603. Error on total polarization charges = 0.01954 SCF Done: E(RB3LYP) = -3053.27622587 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82363 -62.47787 -56.29763 -56.29384 -56.29376 Alpha occ. eigenvalues -- -19.10281 -14.36526 -10.29195 -10.23413 -10.23358 Alpha occ. eigenvalues -- -10.20220 -10.19038 -10.18860 -10.18076 -10.18052 Alpha occ. eigenvalues -- -10.17776 -8.69633 -6.52711 -6.51503 -6.51478 Alpha occ. eigenvalues -- -2.63754 -2.63398 -2.63386 -2.62420 -2.62418 Alpha occ. eigenvalues -- -1.05727 -0.95354 -0.88214 -0.81799 -0.78761 Alpha occ. eigenvalues -- -0.76273 -0.72797 -0.70524 -0.64369 -0.60808 Alpha occ. eigenvalues -- -0.58229 -0.55184 -0.50207 -0.48289 -0.47258 Alpha occ. eigenvalues -- -0.46749 -0.44762 -0.43864 -0.43090 -0.42298 Alpha occ. eigenvalues -- -0.41103 -0.40536 -0.39929 -0.38120 -0.36821 Alpha occ. eigenvalues -- -0.36748 -0.33847 -0.30019 -0.29890 -0.27175 Alpha occ. eigenvalues -- -0.26707 -0.23311 Alpha virt. eigenvalues -- -0.03783 -0.02820 -0.01900 -0.00364 0.00653 Alpha virt. eigenvalues -- 0.01484 0.01890 0.03316 0.03898 0.04220 Alpha virt. eigenvalues -- 0.04534 0.05023 0.05199 0.06070 0.06459 Alpha virt. eigenvalues -- 0.06932 0.07517 0.07863 0.08490 0.08786 Alpha virt. eigenvalues -- 0.10067 0.10541 0.11165 0.11500 0.11794 Alpha virt. eigenvalues -- 0.12156 0.12689 0.13054 0.14470 0.15075 Alpha virt. eigenvalues -- 0.15337 0.16054 0.16380 0.16793 0.17208 Alpha virt. eigenvalues -- 0.17311 0.18064 0.18765 0.19016 0.19684 Alpha virt. eigenvalues -- 0.20081 0.20706 0.20970 0.21522 0.22074 Alpha virt. eigenvalues -- 0.22379 0.23460 0.23685 0.24808 0.25137 Alpha virt. eigenvalues -- 0.25351 0.25466 0.26211 0.26854 0.27599 Alpha virt. eigenvalues -- 0.28013 0.28592 0.28896 0.29021 0.29441 Alpha virt. eigenvalues -- 0.29782 0.32252 0.32651 0.33425 0.34051 Alpha virt. eigenvalues -- 0.34580 0.35013 0.35910 0.36480 0.38390 Alpha virt. eigenvalues -- 0.40228 0.40785 0.41753 0.43128 0.43718 Alpha virt. eigenvalues -- 0.44302 0.44760 0.45622 0.46287 0.47875 Alpha virt. eigenvalues -- 0.48771 0.50343 0.51179 0.51579 0.52557 Alpha virt. eigenvalues -- 0.53233 0.53887 0.55180 0.56608 0.57216 Alpha virt. eigenvalues -- 0.57614 0.58598 0.59025 0.59391 0.60800 Alpha virt. eigenvalues -- 0.61035 0.61749 0.62342 0.62540 0.62950 Alpha virt. eigenvalues -- 0.63709 0.65219 0.66217 0.66400 0.67212 Alpha virt. eigenvalues -- 0.68539 0.69118 0.70088 0.70676 0.70857 Alpha virt. eigenvalues -- 0.71197 0.73024 0.73225 0.75500 0.75756 Alpha virt. eigenvalues -- 0.76715 0.77542 0.78395 0.79590 0.80916 Alpha virt. eigenvalues -- 0.81758 0.82302 0.84047 0.85214 0.86329 Alpha virt. eigenvalues -- 0.86363 0.87130 0.87153 0.88860 0.90490 Alpha virt. eigenvalues -- 0.92683 0.93637 0.94676 0.97901 0.98594 Alpha virt. eigenvalues -- 1.00980 1.02512 1.02925 1.04509 1.07311 Alpha virt. eigenvalues -- 1.08424 1.09765 1.10421 1.11714 1.13514 Alpha virt. eigenvalues -- 1.13971 1.15314 1.15741 1.17028 1.17734 Alpha virt. eigenvalues -- 1.19082 1.21263 1.23647 1.24320 1.25286 Alpha virt. eigenvalues -- 1.27470 1.28323 1.29698 1.30290 1.30587 Alpha virt. eigenvalues -- 1.32156 1.32736 1.34089 1.36607 1.37586 Alpha virt. eigenvalues -- 1.38808 1.42271 1.42792 1.46228 1.46768 Alpha virt. eigenvalues -- 1.48615 1.51091 1.52840 1.54835 1.57009 Alpha virt. eigenvalues -- 1.60108 1.61392 1.62768 1.64711 1.70073 Alpha virt. eigenvalues -- 1.71346 1.73666 1.75206 1.75892 1.77699 Alpha virt. eigenvalues -- 1.78023 1.79806 1.81407 1.82570 1.83053 Alpha virt. eigenvalues -- 1.84906 1.86332 1.89233 1.90078 1.91884 Alpha virt. eigenvalues -- 1.95025 1.96387 1.97928 2.00064 2.01012 Alpha virt. eigenvalues -- 2.02707 2.07138 2.09627 2.12468 2.16430 Alpha virt. eigenvalues -- 2.17976 2.19162 2.21431 2.22769 2.24781 Alpha virt. eigenvalues -- 2.27837 2.29984 2.30400 2.33166 2.34342 Alpha virt. eigenvalues -- 2.34697 2.37135 2.38138 2.42144 2.43824 Alpha virt. eigenvalues -- 2.47304 2.52531 2.54218 2.60191 2.62139 Alpha virt. eigenvalues -- 2.63291 2.64674 2.66102 2.67375 2.68965 Alpha virt. eigenvalues -- 2.74663 2.76318 2.77424 2.80585 2.81772 Alpha virt. eigenvalues -- 2.82285 2.83606 2.84641 2.86850 2.89491 Alpha virt. eigenvalues -- 2.90361 2.91660 2.96452 3.00403 3.06240 Alpha virt. eigenvalues -- 3.09310 3.10503 3.12713 3.15149 3.16827 Alpha virt. eigenvalues -- 3.18646 3.20233 3.21734 3.23737 3.24878 Alpha virt. eigenvalues -- 3.26257 3.27350 3.28570 3.31696 3.32741 Alpha virt. eigenvalues -- 3.35078 3.36879 3.38301 3.39805 3.43359 Alpha virt. eigenvalues -- 3.44132 3.46549 3.47297 3.49713 3.49769 Alpha virt. eigenvalues -- 3.50874 3.51590 3.52875 3.53390 3.56370 Alpha virt. eigenvalues -- 3.58303 3.59003 3.59545 3.61809 3.62450 Alpha virt. eigenvalues -- 3.62894 3.64490 3.69972 3.71857 3.74441 Alpha virt. eigenvalues -- 3.74889 3.78511 3.79636 3.84887 3.86397 Alpha virt. eigenvalues -- 3.88772 3.89971 3.93294 3.93923 3.96295 Alpha virt. eigenvalues -- 4.01477 4.04786 4.07591 4.18967 4.19823 Alpha virt. eigenvalues -- 4.21025 4.22752 4.28762 4.35795 4.36573 Alpha virt. eigenvalues -- 4.39051 4.57008 4.58877 4.74284 4.85369 Alpha virt. eigenvalues -- 4.97735 5.05438 5.06314 5.09283 5.15433 Alpha virt. eigenvalues -- 5.28159 5.33376 5.42891 5.55976 5.76022 Alpha virt. eigenvalues -- 6.07576 6.19123 6.23970 6.24243 6.40628 Alpha virt. eigenvalues -- 6.42400 6.82901 6.93528 6.98012 7.05619 Alpha virt. eigenvalues -- 7.24567 7.29298 7.56038 7.68984 7.86493 Alpha virt. eigenvalues -- 23.64246 23.93520 23.97602 24.02142 24.05949 Alpha virt. eigenvalues -- 24.08715 24.12421 24.18066 24.23911 35.70728 Alpha virt. eigenvalues -- 48.11204 50.03604 289.76896 289.90056 290.09471 Alpha virt. eigenvalues -- 1020.95151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.010529 -0.291774 -0.353682 0.061677 0.206263 -0.220109 2 C -0.291774 5.778122 0.671397 -0.335177 -0.002873 -0.163329 3 C -0.353682 0.671397 8.165603 0.006243 -2.107601 0.225277 4 C 0.061677 -0.335177 0.006243 6.187916 -0.328741 -0.245431 5 C 0.206263 -0.002873 -2.107601 -0.328741 9.117744 0.207895 6 C -0.220109 -0.163329 0.225277 -0.245431 0.207895 5.753252 7 C -0.060925 0.295642 -0.343696 0.256009 -1.172425 0.392836 8 H 0.026509 -0.015408 -0.008032 -0.003112 0.014380 -0.075606 9 Br -0.008299 0.009120 -0.000143 0.015869 0.085258 -0.059113 10 H 0.000485 0.004225 0.019907 0.001272 0.423026 -0.095773 11 H 0.001714 0.013672 -0.114651 0.442444 -0.005824 0.010515 12 N 0.045509 -0.122890 -0.074003 0.029585 0.101365 -0.034033 13 C -0.007778 -0.052460 0.014847 -0.036817 -0.104978 -0.006212 14 C -0.019161 0.032563 -0.142218 0.001150 -0.014491 -0.003082 15 H -0.000207 -0.000911 -0.005258 0.005286 0.001139 0.000097 16 H 0.002378 -0.005005 0.020090 -0.002602 -0.000114 -0.000245 17 H -0.001520 0.004570 -0.006070 -0.004222 -0.001374 0.000076 18 O -0.004047 0.015963 -0.301868 0.092004 0.093819 0.007903 19 H -0.025109 0.031631 -0.080523 0.009396 -0.003147 0.004904 20 H 0.424208 -0.084351 0.009971 -0.005397 0.003747 0.025852 21 H 0.415847 -0.056953 -0.000599 0.014149 0.010030 -0.006365 22 H 0.374461 -0.002085 -0.016973 -0.000115 -0.005428 -0.001415 7 8 9 10 11 12 1 C -0.060925 0.026509 -0.008299 0.000485 0.001714 0.045509 2 C 0.295642 -0.015408 0.009120 0.004225 0.013672 -0.122890 3 C -0.343696 -0.008032 -0.000143 0.019907 -0.114651 -0.074003 4 C 0.256009 -0.003112 0.015869 0.001272 0.442444 0.029585 5 C -1.172425 0.014380 0.085258 0.423026 -0.005824 0.101365 6 C 0.392836 -0.075606 -0.059113 -0.095773 0.010515 -0.034033 7 C 6.441515 0.402452 0.077694 -0.009726 0.010830 0.031256 8 H 0.402452 0.535254 -0.006350 -0.000046 0.000040 -0.000813 9 Br 0.077694 -0.006350 34.971285 -0.007274 -0.000408 -0.000615 10 H -0.009726 -0.000046 -0.007274 0.537064 -0.005195 -0.000648 11 H 0.010830 0.000040 -0.000408 -0.005195 0.513154 -0.004804 12 N 0.031256 -0.000813 -0.000615 -0.000648 -0.004804 6.676235 13 C 0.026801 -0.000743 -0.000428 0.001682 -0.000034 0.402817 14 C 0.024472 -0.000059 -0.000135 0.000182 0.000464 -0.068930 15 H -0.000289 0.000000 0.000000 0.000000 0.000022 0.002233 16 H -0.000533 0.000000 -0.000002 -0.000000 0.000040 0.003412 17 H 0.000519 0.000000 -0.000000 -0.000000 -0.000002 0.000674 18 O 0.006993 -0.000006 0.000158 0.000185 -0.019044 -0.017865 19 H 0.006732 -0.000065 -0.000028 0.000019 -0.000242 0.380607 20 H -0.005372 0.004811 0.000174 -0.000001 0.000017 0.000276 21 H -0.017263 0.000088 -0.000001 -0.000003 -0.000019 -0.001669 22 H 0.007498 0.000205 0.000005 -0.000003 0.000012 0.004271 13 14 15 16 17 18 1 C -0.007778 -0.019161 -0.000207 0.002378 -0.001520 -0.004047 2 C -0.052460 0.032563 -0.000911 -0.005005 0.004570 0.015963 3 C 0.014847 -0.142218 -0.005258 0.020090 -0.006070 -0.301868 4 C -0.036817 0.001150 0.005286 -0.002602 -0.004222 0.092004 5 C -0.104978 -0.014491 0.001139 -0.000114 -0.001374 0.093819 6 C -0.006212 -0.003082 0.000097 -0.000245 0.000076 0.007903 7 C 0.026801 0.024472 -0.000289 -0.000533 0.000519 0.006993 8 H -0.000743 -0.000059 0.000000 0.000000 0.000000 -0.000006 9 Br -0.000428 -0.000135 0.000000 -0.000002 -0.000000 0.000158 10 H 0.001682 0.000182 0.000000 -0.000000 -0.000000 0.000185 11 H -0.000034 0.000464 0.000022 0.000040 -0.000002 -0.019044 12 N 0.402817 -0.068930 0.002233 0.003412 0.000674 -0.017865 13 C 4.891509 -0.049512 -0.043761 -0.053594 -0.026081 0.353076 14 C -0.049512 5.622237 0.421720 0.402187 0.400795 0.016431 15 H -0.043761 0.421720 0.513694 -0.024674 -0.024275 0.000423 16 H -0.053594 0.402187 -0.024674 0.528780 -0.023883 0.005241 17 H -0.026081 0.400795 -0.024275 -0.023883 0.517437 -0.000737 18 O 0.353076 0.016431 0.000423 0.005241 -0.000737 8.321924 19 H -0.027746 0.025117 -0.000308 0.002259 -0.000149 0.006941 20 H -0.000161 0.000562 0.000000 -0.000005 -0.000000 0.000023 21 H 0.004139 -0.004155 0.000004 0.000011 -0.000056 -0.000230 22 H 0.002851 0.001320 -0.000004 0.000019 0.000017 -0.000002 19 20 21 22 1 C -0.025109 0.424208 0.415847 0.374461 2 C 0.031631 -0.084351 -0.056953 -0.002085 3 C -0.080523 0.009971 -0.000599 -0.016973 4 C 0.009396 -0.005397 0.014149 -0.000115 5 C -0.003147 0.003747 0.010030 -0.005428 6 C 0.004904 0.025852 -0.006365 -0.001415 7 C 0.006732 -0.005372 -0.017263 0.007498 8 H -0.000065 0.004811 0.000088 0.000205 9 Br -0.000028 0.000174 -0.000001 0.000005 10 H 0.000019 -0.000001 -0.000003 -0.000003 11 H -0.000242 0.000017 -0.000019 0.000012 12 N 0.380607 0.000276 -0.001669 0.004271 13 C -0.027746 -0.000161 0.004139 0.002851 14 C 0.025117 0.000562 -0.004155 0.001320 15 H -0.000308 0.000000 0.000004 -0.000004 16 H 0.002259 -0.000005 0.000011 0.000019 17 H -0.000149 -0.000000 -0.000056 0.000017 18 O 0.006941 0.000023 -0.000230 -0.000002 19 H 0.411853 -0.000097 0.003143 -0.001222 20 H -0.000097 0.524010 -0.018647 -0.020777 21 H 0.003143 -0.018647 0.550923 -0.040578 22 H -0.001222 -0.020777 -0.040578 0.535821 Mulliken charges: 1 1 C -0.576968 2 C 0.276311 3 C 0.421985 4 C -0.161386 5 C -0.517670 6 C 0.282106 7 C -0.371020 8 H 0.126504 9 Br -0.076767 10 H 0.130624 11 H 0.157300 12 N -0.351968 13 C 0.712583 14 C -0.647457 15 H 0.155069 16 H 0.146240 17 H 0.164281 18 O -0.577284 19 H 0.256035 20 H 0.141159 21 H 0.148202 22 H 0.162123 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.125483 2 C 0.276311 3 C 0.421985 4 C -0.004087 5 C -0.387046 6 C 0.282106 7 C -0.244517 9 Br -0.076767 12 N -0.095934 13 C 0.712583 14 C -0.181867 18 O -0.577284 Electronic spatial extent (au): = 4086.3391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9034 Y= 5.7075 Z= -0.2112 Tot= 6.9179 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.1108 YY= -81.7574 ZZ= -86.6058 XY= 15.1737 XZ= -0.6049 YZ= 0.6220 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3805 YY= -0.2661 ZZ= -5.1145 XY= 15.1737 XZ= -0.6049 YZ= 0.6220 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.1708 YYY= 17.4774 ZZZ= 0.6242 XYY= -48.9008 XXY= 48.4593 XXZ= -1.6609 XZZ= -23.8310 YZZ= -2.1957 YYZ= -1.8737 XYZ= 1.7852 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3429.8667 YYYY= -810.3334 ZZZZ= -112.5188 XXXY= 174.2828 XXXZ= -5.1357 YYYX= 89.3507 YYYZ= 2.5650 ZZZX= 3.9772 ZZZY= -0.7111 XXYY= -850.4055 XXZZ= -664.2031 YYZZ= -161.9780 XXYZ= 8.2829 YYXZ= -7.8062 ZZXY= 9.2917 N-N= 9.085453380299D+02 E-N=-9.085830392424D+03 KE= 3.048451340704D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006825 -0.001353040 0.000374529 2 6 -0.001082423 0.000973676 -0.001406579 3 6 0.012100402 -0.002743981 -0.000579933 4 6 0.000029181 -0.000206582 0.009905245 5 6 -0.002957281 -0.001353934 -0.004256495 6 6 -0.000182365 -0.000062634 0.001383409 7 6 0.001886535 0.001369662 -0.000347818 8 1 0.000242516 -0.000114573 -0.000263911 9 35 -0.001219733 0.000080491 0.000409701 10 1 0.000220610 0.000061285 0.000006690 11 1 -0.003893727 0.001582254 -0.003034153 12 7 0.000841485 0.000937809 -0.020607917 13 6 -0.008440343 -0.000950729 0.022442819 14 6 -0.003890643 0.001119621 -0.002635137 15 1 -0.000491350 -0.000482357 -0.000586908 16 1 -0.000207525 -0.000556798 -0.001085353 17 1 -0.000672461 0.000637278 0.000117946 18 8 0.013979477 0.000887779 -0.001169839 19 1 -0.005507209 -0.001375399 0.002964142 20 1 0.000551651 0.000608563 -0.000312757 21 1 -0.001195252 0.001328914 -0.001391785 22 1 -0.000118369 -0.000387307 0.000074103 ------------------------------------------------------------------- Cartesian Forces: Max 0.022442819 RMS 0.004918671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028059778 RMS 0.004653593 Search for a local minimum. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00641 0.00693 0.01224 0.01431 0.01519 Eigenvalues --- 0.01775 0.01903 0.02079 0.02129 0.02199 Eigenvalues --- 0.02202 0.02208 0.02255 0.02258 0.02275 Eigenvalues --- 0.07018 0.07146 0.07172 0.07601 0.15987 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17142 Eigenvalues --- 0.22006 0.22373 0.23496 0.24593 0.24979 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.31404 Eigenvalues --- 0.31804 0.34302 0.34529 0.34534 0.34892 Eigenvalues --- 0.34972 0.34994 0.35742 0.35780 0.35855 Eigenvalues --- 0.42204 0.42498 0.42682 0.45518 0.45911 Eigenvalues --- 0.46972 0.47287 0.47900 0.51564 0.91004 RFO step: Lambda=-8.91539162D-03 EMin= 6.40734091D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12738507 RMS(Int)= 0.00505177 Iteration 2 RMS(Cart)= 0.01014336 RMS(Int)= 0.00033506 Iteration 3 RMS(Cart)= 0.00005121 RMS(Int)= 0.00033433 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84504 0.00126 0.00000 0.00385 0.00385 2.84889 R2 2.05850 -0.00034 0.00000 -0.00094 -0.00094 2.05756 R3 2.06439 0.00081 0.00000 0.00230 0.00230 2.06669 R4 2.06824 0.00026 0.00000 0.00075 0.00075 2.06899 R5 2.65675 0.00303 0.00000 0.00714 0.00715 2.66390 R6 2.63629 -0.00157 0.00000 -0.00359 -0.00359 2.63271 R7 2.63342 0.00551 0.00000 0.01230 0.01230 2.64572 R8 2.68294 -0.00354 0.00000 -0.00816 -0.00816 2.67478 R9 2.62577 0.00176 0.00000 0.00392 0.00391 2.62968 R10 2.04427 -0.00496 0.00000 -0.01352 -0.01352 2.03075 R11 2.61748 -0.00132 0.00000 -0.00315 -0.00315 2.61432 R12 2.04308 0.00000 0.00000 0.00001 0.00001 2.04310 R13 2.62085 -0.00099 0.00000 -0.00274 -0.00274 2.61811 R14 3.63520 0.00127 0.00000 0.00702 0.00702 3.64222 R15 2.04488 -0.00008 0.00000 -0.00021 -0.00021 2.04467 R16 2.58319 0.00622 0.00000 0.01185 0.01185 2.59504 R17 1.91379 -0.00270 0.00000 -0.00581 -0.00581 1.90799 R18 2.85248 -0.00132 0.00000 -0.00409 -0.00409 2.84839 R19 2.32474 0.00114 0.00000 0.00124 0.00124 2.32598 R20 2.05685 -0.00043 0.00000 -0.00120 -0.00120 2.05565 R21 2.05720 0.00123 0.00000 0.00343 0.00343 2.06064 R22 2.06446 0.00037 0.00000 0.00103 0.00103 2.06550 A1 1.93335 0.00006 0.00000 -0.00208 -0.00207 1.93128 A2 1.94032 0.00165 0.00000 0.01017 0.01015 1.95048 A3 1.94753 -0.00030 0.00000 0.00025 0.00022 1.94775 A4 1.89266 -0.00166 0.00000 -0.01363 -0.01362 1.87904 A5 1.87758 -0.00002 0.00000 -0.00085 -0.00085 1.87673 A6 1.86966 0.00018 0.00000 0.00561 0.00556 1.87522 A7 2.11714 0.00086 0.00000 0.00321 0.00321 2.12036 A8 2.10032 -0.00282 0.00000 -0.01101 -0.01101 2.08931 A9 2.06572 0.00197 0.00000 0.00781 0.00780 2.07352 A10 2.09950 -0.00320 0.00000 -0.01009 -0.01017 2.08932 A11 2.07641 -0.01264 0.00000 -0.04967 -0.04974 2.02667 A12 2.10655 0.01586 0.00000 0.06050 0.06046 2.16701 A13 2.11038 -0.00144 0.00000 -0.00438 -0.00441 2.10597 A14 2.09096 0.00010 0.00000 -0.00142 -0.00141 2.08955 A15 2.08175 0.00133 0.00000 0.00588 0.00589 2.08764 A16 2.06824 0.00276 0.00000 0.01153 0.01146 2.07970 A17 2.09956 -0.00161 0.00000 -0.00699 -0.00701 2.09255 A18 2.11523 -0.00115 0.00000 -0.00427 -0.00429 2.11093 A19 2.11932 -0.00139 0.00000 -0.00772 -0.00775 2.11157 A20 2.08375 0.00112 0.00000 0.00553 0.00553 2.08929 A21 2.08010 0.00027 0.00000 0.00222 0.00223 2.08233 A22 2.10280 0.00131 0.00000 0.00350 0.00347 2.10627 A23 2.08287 -0.00102 0.00000 -0.00383 -0.00384 2.07903 A24 2.09744 -0.00030 0.00000 0.00044 0.00043 2.09788 A25 2.26650 0.01064 0.00000 0.04654 0.04653 2.31303 A26 2.04257 -0.01070 0.00000 -0.05503 -0.05505 1.98752 A27 1.97255 0.00009 0.00000 0.00896 0.00895 1.98150 A28 2.07799 -0.02364 0.00000 -0.09112 -0.09149 1.98650 A29 2.08723 0.02806 0.00000 0.10857 0.10814 2.19537 A30 2.11789 -0.00441 0.00000 -0.01687 -0.01719 2.10071 A31 1.88218 0.00048 0.00000 0.00367 0.00368 1.88586 A32 1.97293 0.00014 0.00000 -0.00003 -0.00003 1.97290 A33 1.91414 -0.00117 0.00000 -0.00697 -0.00697 1.90717 A34 1.91961 -0.00037 0.00000 -0.00224 -0.00224 1.91737 A35 1.88348 0.00070 0.00000 0.00600 0.00600 1.88949 A36 1.88964 0.00025 0.00000 -0.00016 -0.00017 1.88947 D1 -3.02697 -0.00002 0.00000 -0.01492 -0.01495 -3.04192 D2 0.11217 0.00000 0.00000 -0.01228 -0.01224 0.09993 D3 -0.92129 -0.00097 0.00000 -0.02674 -0.02680 -0.94810 D4 2.21784 -0.00095 0.00000 -0.02410 -0.02409 2.19376 D5 1.16480 0.00016 0.00000 -0.01261 -0.01263 1.15217 D6 -1.97925 0.00019 0.00000 -0.00997 -0.00991 -1.98917 D7 -3.13136 -0.00029 0.00000 -0.00738 -0.00722 -3.13858 D8 -0.03041 0.00067 0.00000 0.01484 0.01424 -0.01617 D9 0.01264 -0.00030 0.00000 -0.00993 -0.00989 0.00275 D10 3.11359 0.00066 0.00000 0.01229 0.01158 3.12517 D11 -3.12973 -0.00020 0.00000 -0.00976 -0.00998 -3.13971 D12 -0.00141 0.00004 0.00000 -0.00036 -0.00045 -0.00187 D13 0.00948 -0.00018 0.00000 -0.00721 -0.00734 0.00213 D14 3.13780 0.00006 0.00000 0.00219 0.00218 3.13998 D15 -0.03045 0.00075 0.00000 0.02440 0.02432 -0.00613 D16 3.09637 0.00090 0.00000 0.03105 0.03110 3.12746 D17 -3.13069 0.00045 0.00000 0.00442 0.00378 -3.12691 D18 -0.00387 0.00060 0.00000 0.01107 0.01056 0.00668 D19 3.09806 -0.00047 0.00000 -0.02433 -0.02446 3.07360 D20 0.02154 -0.00091 0.00000 -0.03392 -0.03386 -0.01232 D21 -0.08434 0.00003 0.00000 -0.00372 -0.00378 -0.08812 D22 3.12232 -0.00040 0.00000 -0.01331 -0.01318 3.10914 D23 0.02528 -0.00057 0.00000 -0.02060 -0.02075 0.00453 D24 -3.13517 -0.00013 0.00000 -0.00435 -0.00436 -3.13952 D25 -3.10161 -0.00071 0.00000 -0.02715 -0.02746 -3.12907 D26 0.02113 -0.00027 0.00000 -0.01090 -0.01106 0.01006 D27 -0.00286 0.00007 0.00000 0.00321 0.00329 0.00043 D28 3.13339 0.00028 0.00000 0.01041 0.01051 -3.13928 D29 -3.12542 -0.00037 0.00000 -0.01316 -0.01326 -3.13868 D30 0.01083 -0.00016 0.00000 -0.00596 -0.00603 0.00480 D31 -0.01456 0.00028 0.00000 0.01068 0.01078 -0.00378 D32 3.14042 0.00005 0.00000 0.00123 0.00118 -3.14159 D33 3.13236 0.00007 0.00000 0.00348 0.00357 3.13593 D34 0.00415 -0.00017 0.00000 -0.00597 -0.00602 -0.00187 D35 3.12829 0.00106 0.00000 0.04216 0.04320 -3.11169 D36 -0.00000 0.00017 0.00000 -0.00660 -0.00783 -0.00783 D37 -0.07628 0.00113 0.00000 0.04943 0.05066 -0.02562 D38 3.07862 0.00024 0.00000 0.00067 -0.00037 3.07825 D39 -2.61211 -0.00026 0.00000 -0.01332 -0.01251 -2.62462 D40 -0.48616 -0.00030 0.00000 -0.01359 -0.01279 -0.49895 D41 1.62425 -0.00072 0.00000 -0.01876 -0.01794 1.60631 D42 0.51594 0.00090 0.00000 0.03731 0.03650 0.55244 D43 2.64188 0.00086 0.00000 0.03704 0.03623 2.67811 D44 -1.53089 0.00044 0.00000 0.03187 0.03107 -1.49982 Item Value Threshold Converged? Maximum Force 0.028060 0.000450 NO RMS Force 0.004654 0.000300 NO Maximum Displacement 0.493352 0.001800 NO RMS Displacement 0.132685 0.001200 NO Predicted change in Energy=-4.679281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127522 -0.006851 0.044056 2 6 0 0.063746 -0.003753 1.550269 3 6 0 1.233460 -0.022390 2.336786 4 6 0 1.130808 -0.022446 3.733075 5 6 0 -0.114729 0.003052 4.353112 6 6 0 -1.256292 0.023113 3.571868 7 6 0 -1.174257 0.017636 2.188868 8 1 0 -2.075355 0.033526 1.590141 9 35 0 -2.989494 0.062415 4.414048 10 1 0 -0.179482 0.004639 5.432329 11 1 0 2.022080 -0.049833 4.332829 12 7 0 2.459047 -0.064527 1.629953 13 6 0 3.768974 -0.023565 2.040059 14 6 0 4.762794 -0.057684 0.907310 15 1 0 5.669610 -0.537598 1.268812 16 1 0 4.390079 -0.584481 0.028316 17 1 0 5.010547 0.965618 0.613800 18 8 0 4.155917 0.073346 3.204485 19 1 0 2.351400 -0.087947 0.626319 20 1 0 -0.867247 0.110719 -0.382706 21 1 0 0.750365 0.807374 -0.336940 22 1 0 0.542305 -0.944567 -0.339823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507566 0.000000 3 C 2.545575 1.409676 0.000000 4 C 3.823046 2.429735 1.400057 0.000000 5 C 4.315871 2.808527 2.425660 1.391567 0.000000 6 C 3.789630 2.414557 2.779633 2.392971 1.383441 7 C 2.509073 1.393168 2.412588 2.774798 2.409722 8 H 2.691593 2.139798 3.392472 3.856784 3.388066 9 Br 5.368185 4.186631 4.706968 4.177058 2.876024 10 H 5.397024 3.889681 3.402870 2.145940 1.081160 11 H 4.688792 3.402916 2.146360 1.074626 2.137559 12 N 2.820355 2.397396 1.415433 2.487792 3.747597 13 C 4.152648 3.737513 2.552818 3.134681 4.520406 14 C 4.715246 4.743138 3.807998 4.601903 5.972225 15 H 5.700566 5.638255 4.591888 5.190250 6.577521 16 H 4.301546 4.622851 3.950852 4.966284 6.272348 17 H 5.011411 5.127134 4.267462 5.075285 6.416965 18 O 5.120811 4.414548 3.050052 3.072436 4.422974 19 H 2.300270 2.468630 2.044453 3.338573 4.469794 20 H 1.088812 2.148545 3.438942 4.577074 4.796440 21 H 1.093643 2.165856 2.840898 4.171134 4.836518 22 H 1.094860 2.164855 2.914162 4.217243 4.832526 6 7 8 9 10 6 C 0.000000 7 C 1.385442 0.000000 8 H 2.144345 1.081992 0.000000 9 Br 1.927382 2.872023 2.968322 0.000000 10 H 2.149692 3.392607 4.284575 2.989381 0.000000 11 H 3.366319 3.849375 4.931355 5.013489 2.461452 12 N 4.193144 3.676959 4.535637 6.119959 4.628681 13 C 5.253752 4.945642 5.861900 7.163805 5.205631 14 C 6.582993 6.074260 6.872763 8.509383 6.701177 15 H 7.320285 6.927719 7.772639 9.232150 7.200054 16 H 6.693836 5.999364 6.680051 8.608788 7.101501 17 H 6.993694 6.452233 7.213325 8.902714 7.146895 18 O 5.424896 5.426355 6.437115 7.247072 4.874802 19 H 4.658759 3.857844 4.532094 6.549401 5.432465 20 H 3.974630 2.591508 2.314651 5.245485 5.856527 21 H 4.463241 3.272242 3.506733 6.092077 5.898599 22 H 4.412786 3.204168 3.396111 6.007237 5.894040 11 12 13 14 15 11 H 0.000000 12 N 2.738010 0.000000 13 C 2.882555 1.373235 0.000000 14 C 4.386999 2.414438 1.507303 0.000000 15 H 4.788589 3.265262 2.114584 1.087803 0.000000 16 H 4.941873 2.562124 2.178878 1.090441 1.782758 17 H 4.877833 2.933244 2.134058 1.093013 1.767219 18 O 2.416938 2.318950 1.230855 2.379597 2.532064 19 H 3.721307 1.009662 2.003078 2.427899 3.409619 20 H 5.532654 3.891752 5.232816 5.778396 6.773353 21 H 4.915161 2.747448 3.930977 4.289064 5.346621 22 H 4.982365 2.885894 4.113815 4.489369 5.389117 16 17 18 19 20 16 H 0.000000 17 H 1.769345 0.000000 18 O 3.252018 2.870225 0.000000 19 H 2.181827 2.860283 3.151069 0.000000 20 H 5.318996 6.022652 6.172642 3.378947 0.000000 21 H 3.913846 4.367848 4.967723 2.071902 1.761843 22 H 3.882082 4.952110 5.162989 2.222623 1.761335 21 22 21 H 0.000000 22 H 1.764254 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.080173 2.625990 0.020663 2 6 0 0.447630 1.257673 0.001872 3 6 0 1.229861 0.085154 -0.020551 4 6 0 0.603267 -1.166690 -0.041174 5 6 0 -0.784739 -1.265800 -0.032435 6 6 0 -1.542965 -0.108895 -0.008485 7 6 0 -0.940430 1.138575 0.006285 8 1 0 -1.545776 2.035187 0.024990 9 35 0 -3.466607 -0.227786 0.007790 10 1 0 -1.255575 -2.238948 -0.046653 11 1 0 1.199266 -2.060385 -0.071452 12 7 0 2.632659 0.272290 -0.044816 13 6 0 3.687187 -0.606266 -0.001388 14 6 0 5.037786 0.062846 -0.013034 15 1 0 5.743995 -0.611618 -0.492285 16 1 0 5.033838 1.023163 -0.529596 17 1 0 5.367052 0.228823 1.015905 18 8 0 3.600463 -1.831270 0.081360 19 1 0 2.915561 1.241459 -0.054602 20 1 0 0.321589 3.398194 0.137986 21 1 0 1.791923 2.732233 0.844179 22 1 0 1.620455 2.833015 -0.908829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9223900 0.2652491 0.2338066 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 904.4849944976 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.06D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.91D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000329 -0.000182 -0.001185 Ang= -0.14 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10967232. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1316 543. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1276 608. Error on total polarization charges = 0.01947 SCF Done: E(RB3LYP) = -3053.27772929 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399970 -0.000635727 0.000243173 2 6 -0.002269256 0.000645416 -0.000027015 3 6 0.002718420 -0.000697651 -0.000346490 4 6 0.001329491 -0.000178309 -0.004147727 5 6 0.000779212 -0.000059908 -0.000547970 6 6 -0.000380875 0.000036364 0.001015287 7 6 0.000096942 0.000391839 -0.001133827 8 1 -0.000050389 0.000033755 -0.000083820 9 35 0.000900054 -0.000094526 -0.000317272 10 1 0.000364128 -0.000037530 0.000172383 11 1 0.003556057 0.000429224 0.001408910 12 7 0.000180376 0.000035629 0.003436022 13 6 0.001871037 0.003905434 0.006818951 14 6 0.001505380 -0.001198457 -0.002874198 15 1 0.000722542 -0.000198587 -0.001157591 16 1 0.000650969 -0.000032645 -0.000205056 17 1 -0.000026782 0.000183182 0.000327284 18 8 -0.011216101 -0.002040140 -0.003663045 19 1 0.000536928 -0.001175547 0.001850740 20 1 0.000118841 0.000028055 -0.000096758 21 1 -0.000827794 0.000746033 -0.000568700 22 1 -0.000159210 -0.000085904 -0.000103279 ------------------------------------------------------------------- Cartesian Forces: Max 0.011216101 RMS 0.002111689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015514241 RMS 0.003512897 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.50D-03 DEPred=-4.68D-03 R= 3.21D-01 Trust test= 3.21D-01 RLast= 2.25D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00641 0.00691 0.01304 0.01433 0.01522 Eigenvalues --- 0.01781 0.01899 0.02079 0.02110 0.02193 Eigenvalues --- 0.02201 0.02207 0.02255 0.02258 0.02275 Eigenvalues --- 0.07029 0.07046 0.07187 0.07605 0.15529 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16035 0.17146 Eigenvalues --- 0.21444 0.22400 0.23463 0.23919 0.24609 Eigenvalues --- 0.24989 0.25000 0.25000 0.31105 0.31795 Eigenvalues --- 0.34301 0.34526 0.34530 0.34892 0.34966 Eigenvalues --- 0.34989 0.35374 0.35742 0.35855 0.39255 Eigenvalues --- 0.42137 0.42416 0.44901 0.45522 0.46855 Eigenvalues --- 0.47128 0.47849 0.47990 0.54732 0.91872 RFO step: Lambda=-8.40087473D-04 EMin= 6.40626333D-03 Quartic linear search produced a step of -0.40805. Iteration 1 RMS(Cart)= 0.06729435 RMS(Int)= 0.00122476 Iteration 2 RMS(Cart)= 0.00213913 RMS(Int)= 0.00013555 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00013554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84889 0.00047 -0.00157 0.00267 0.00110 2.84999 R2 2.05756 -0.00007 0.00038 -0.00056 -0.00017 2.05738 R3 2.06669 0.00028 -0.00094 0.00156 0.00062 2.06731 R4 2.06899 0.00005 -0.00031 0.00044 0.00013 2.06912 R5 2.66390 0.00290 -0.00292 0.00724 0.00432 2.66822 R6 2.63271 -0.00026 0.00146 -0.00184 -0.00038 2.63233 R7 2.64572 -0.00420 -0.00502 0.00037 -0.00465 2.64107 R8 2.67478 -0.00725 0.00333 -0.01397 -0.01064 2.66414 R9 2.62968 -0.00166 -0.00160 -0.00040 -0.00200 2.62768 R10 2.03075 0.00372 0.00552 -0.00021 0.00530 2.03605 R11 2.61432 0.00019 0.00129 -0.00127 0.00002 2.61434 R12 2.04310 0.00015 -0.00000 0.00025 0.00025 2.04334 R13 2.61811 0.00131 0.00112 0.00051 0.00163 2.61973 R14 3.64222 -0.00095 -0.00286 -0.00023 -0.00309 3.63913 R15 2.04467 0.00009 0.00008 0.00005 0.00013 2.04480 R16 2.59504 -0.00640 -0.00484 -0.00163 -0.00647 2.58857 R17 1.90799 -0.00187 0.00237 -0.00520 -0.00283 1.90515 R18 2.84839 0.00485 0.00167 0.00721 0.00888 2.85727 R19 2.32598 -0.00715 -0.00051 -0.00404 -0.00454 2.32143 R20 2.05565 0.00031 0.00049 -0.00005 0.00044 2.05609 R21 2.06064 -0.00004 -0.00140 0.00154 0.00014 2.06078 R22 2.06550 0.00008 -0.00042 0.00062 0.00020 2.06569 A1 1.93128 -0.00019 0.00085 -0.00234 -0.00150 1.92979 A2 1.95048 0.00067 -0.00414 0.00709 0.00295 1.95343 A3 1.94775 0.00017 -0.00009 0.00123 0.00114 1.94889 A4 1.87904 -0.00070 0.00556 -0.00932 -0.00377 1.87527 A5 1.87673 -0.00017 0.00035 -0.00149 -0.00114 1.87558 A6 1.87522 0.00016 -0.00227 0.00433 0.00208 1.87730 A7 2.12036 0.00358 -0.00131 0.00972 0.00841 2.12876 A8 2.08931 -0.00126 0.00449 -0.00819 -0.00370 2.08561 A9 2.07352 -0.00232 -0.00318 -0.00153 -0.00470 2.06881 A10 2.08932 0.00230 0.00415 0.00037 0.00455 2.09387 A11 2.02667 0.01199 0.02029 0.00579 0.02611 2.05279 A12 2.16701 -0.01429 -0.02467 -0.00610 -0.03075 2.13626 A13 2.10597 0.00003 0.00180 -0.00272 -0.00091 2.10506 A14 2.08955 -0.00084 0.00058 -0.00322 -0.00264 2.08691 A15 2.08764 0.00081 -0.00240 0.00596 0.00355 2.09119 A16 2.07970 -0.00023 -0.00468 0.00411 -0.00055 2.07915 A17 2.09255 -0.00026 0.00286 -0.00404 -0.00117 2.09138 A18 2.11093 0.00050 0.00175 -0.00007 0.00169 2.11262 A19 2.11157 0.00050 0.00316 -0.00192 0.00125 2.11282 A20 2.08929 -0.00045 -0.00226 0.00125 -0.00101 2.08828 A21 2.08233 -0.00006 -0.00091 0.00067 -0.00024 2.08208 A22 2.10627 -0.00028 -0.00142 0.00171 0.00031 2.10658 A23 2.07903 0.00009 0.00157 -0.00193 -0.00036 2.07867 A24 2.09788 0.00018 -0.00018 0.00021 0.00004 2.09791 A25 2.31303 -0.01551 -0.01899 -0.02066 -0.03964 2.27338 A26 1.98752 0.00806 0.02246 -0.00201 0.02045 2.00798 A27 1.98150 0.00745 -0.00365 0.02310 0.01944 2.00094 A28 1.98650 0.00575 0.03733 -0.02743 0.00919 1.99569 A29 2.19537 -0.01387 -0.04413 0.01721 -0.02761 2.16775 A30 2.10071 0.00815 0.00701 0.01205 0.01835 2.11905 A31 1.88586 0.00183 -0.00150 0.00854 0.00703 1.89289 A32 1.97290 0.00071 0.00001 0.00280 0.00281 1.97571 A33 1.90717 -0.00090 0.00285 -0.00667 -0.00382 1.90335 A34 1.91737 -0.00117 0.00091 -0.00453 -0.00363 1.91374 A35 1.88949 -0.00048 -0.00245 0.00037 -0.00207 1.88741 A36 1.88947 -0.00006 0.00007 -0.00066 -0.00059 1.88888 D1 -3.04192 -0.00021 0.00610 -0.00208 0.00403 -3.03789 D2 0.09993 -0.00013 0.00499 -0.00057 0.00441 0.10434 D3 -0.94810 -0.00078 0.01094 -0.01075 0.00021 -0.94789 D4 2.19376 -0.00070 0.00983 -0.00923 0.00059 2.19434 D5 1.15217 0.00001 0.00515 0.00056 0.00572 1.15789 D6 -1.98917 0.00009 0.00405 0.00207 0.00610 -1.98306 D7 -3.13858 -0.00009 0.00295 -0.00293 -0.00003 -3.13861 D8 -0.01617 -0.00006 -0.00581 0.00053 -0.00511 -0.02128 D9 0.00275 -0.00017 0.00403 -0.00443 -0.00040 0.00235 D10 3.12517 -0.00014 -0.00472 -0.00097 -0.00548 3.11968 D11 -3.13971 -0.00008 0.00407 -0.00029 0.00385 -3.13586 D12 -0.00187 -0.00002 0.00019 0.00000 0.00021 -0.00165 D13 0.00213 0.00000 0.00300 0.00118 0.00421 0.00634 D14 3.13998 0.00006 -0.00089 0.00147 0.00058 3.14056 D15 -0.00613 0.00023 -0.00993 0.00459 -0.00531 -0.01143 D16 3.12746 0.00040 -0.01269 0.00788 -0.00481 3.12265 D17 -3.12691 -0.00013 -0.00154 0.00069 -0.00066 -3.12757 D18 0.00668 0.00004 -0.00431 0.00399 -0.00017 0.00652 D19 3.07360 0.00012 0.00998 0.01296 0.02299 3.09660 D20 -0.01232 -0.00022 0.01382 0.00170 0.01550 0.00318 D21 -0.08812 0.00037 0.00154 0.01667 0.01824 -0.06989 D22 3.10914 0.00004 0.00538 0.00541 0.01074 3.11988 D23 0.00453 -0.00012 0.00847 -0.00137 0.00714 0.01167 D24 -3.13952 -0.00005 0.00178 -0.00103 0.00076 -3.13877 D25 -3.12907 -0.00028 0.01120 -0.00462 0.00668 -3.12240 D26 0.01006 -0.00022 0.00451 -0.00428 0.00029 0.01035 D27 0.00043 -0.00006 -0.00134 -0.00197 -0.00334 -0.00291 D28 -3.13928 -0.00003 -0.00429 -0.00144 -0.00577 3.13814 D29 -3.13868 -0.00013 0.00541 -0.00231 0.00313 -3.13554 D30 0.00480 -0.00009 0.00246 -0.00178 0.00070 0.00550 D31 -0.00378 0.00012 -0.00440 0.00205 -0.00238 -0.00617 D32 -3.14159 0.00006 -0.00048 0.00176 0.00129 -3.14030 D33 3.13593 0.00008 -0.00146 0.00153 0.00004 3.13597 D34 -0.00187 0.00003 0.00246 0.00124 0.00371 0.00184 D35 -3.11169 -0.00009 -0.01763 -0.01778 -0.03521 3.13628 D36 -0.00783 0.00102 0.00319 0.03887 0.04193 0.03410 D37 -0.02562 0.00027 -0.02067 -0.00716 -0.02770 -0.05332 D38 3.07825 0.00137 0.00015 0.04949 0.04943 3.12768 D39 -2.62462 0.00024 0.00511 0.02081 0.02602 -2.59861 D40 -0.49895 0.00051 0.00522 0.02289 0.02822 -0.47073 D41 1.60631 0.00027 0.00732 0.01921 0.02664 1.63295 D42 0.55244 -0.00028 -0.01489 -0.03263 -0.04764 0.50479 D43 2.67811 -0.00001 -0.01478 -0.03056 -0.04544 2.63267 D44 -1.49982 -0.00024 -0.01268 -0.03423 -0.04702 -1.54684 Item Value Threshold Converged? Maximum Force 0.015514 0.000450 NO RMS Force 0.003513 0.000300 NO Maximum Displacement 0.213746 0.001800 NO RMS Displacement 0.067609 0.001200 NO Predicted change in Energy=-1.220593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059804 -0.004833 0.014913 2 6 0 0.041357 -0.001182 1.522944 3 6 0 1.229926 -0.004810 2.285131 4 6 0 1.164076 -0.004818 3.681174 5 6 0 -0.064564 0.012406 4.332069 6 6 0 -1.225351 0.015508 3.579410 7 6 0 -1.179350 0.005209 2.193908 8 1 0 -2.095924 0.009009 1.618809 9 35 0 -2.935126 0.033500 4.465322 10 1 0 -0.100692 0.014837 5.412753 11 1 0 2.074850 -0.025345 4.256439 12 7 0 2.454069 -0.038633 1.586649 13 6 0 3.741172 -0.002783 2.054054 14 6 0 4.798212 -0.067600 0.974883 15 1 0 5.673182 -0.572004 1.379640 16 1 0 4.461838 -0.582654 0.074441 17 1 0 5.088987 0.949280 0.698640 18 8 0 4.042807 0.035133 3.244293 19 1 0 2.371942 -0.054788 0.581967 20 1 0 -0.948791 0.104359 -0.380216 21 1 0 0.660586 0.815734 -0.388206 22 1 0 0.468787 -0.939728 -0.382049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508148 0.000000 3 C 2.554032 1.411963 0.000000 4 C 3.828953 2.432790 1.397595 0.000000 5 C 4.318981 2.811154 2.421974 1.390510 0.000000 6 C 3.789152 2.415343 2.775601 2.391680 1.383449 7 C 2.506715 1.392968 2.411024 2.775555 2.411334 8 H 2.686976 2.139455 3.391969 3.857608 3.389426 9 Br 5.364440 4.185481 4.701315 4.173705 2.873731 10 H 5.400261 3.892435 3.398963 2.144386 1.081291 11 H 4.695890 3.407004 2.144848 1.077433 2.141084 12 N 2.864263 2.413843 1.409804 2.460135 3.726051 13 C 4.208393 3.737741 2.521856 3.047778 4.435450 14 C 4.835079 4.788783 3.801757 4.531544 5.909627 15 H 5.804668 5.662493 4.569918 5.094193 6.479206 16 H 4.440194 4.687955 3.958069 4.921143 6.242580 17 H 5.164349 5.202059 4.280139 5.021030 6.374844 18 O 5.127846 4.356140 2.972185 2.911967 4.249032 19 H 2.381182 2.513948 2.051211 3.326638 4.472621 20 H 1.088721 2.147918 3.444242 4.579412 4.795409 21 H 1.093972 2.168707 2.853799 4.181705 4.842744 22 H 1.094931 2.166232 2.926987 4.226968 4.838794 6 7 8 9 10 6 C 0.000000 7 C 1.386304 0.000000 8 H 2.145202 1.082063 0.000000 9 Br 1.925745 2.871041 2.967743 0.000000 10 H 2.150815 3.394785 4.286606 2.988644 0.000000 11 H 3.369179 3.852894 4.934940 5.014675 2.464074 12 N 4.184754 3.684077 4.550356 6.110270 4.600950 13 C 5.195517 4.922516 5.853313 7.098485 5.103047 14 C 6.563062 6.101030 6.924566 8.485158 6.610654 15 H 7.264566 6.924840 7.794472 9.164663 7.067390 16 H 6.707215 6.054810 6.763090 8.624069 7.047783 17 H 7.002974 6.512999 7.304367 8.911394 7.073105 18 O 5.278843 5.326831 6.350346 7.083959 4.676667 19 H 4.682961 3.900465 4.587040 6.576718 5.427270 20 H 3.970267 2.586330 2.306753 5.237346 5.855406 21 H 4.465321 3.272556 3.503892 6.090794 5.905261 22 H 4.413132 3.200752 3.388403 6.002566 5.900443 11 12 13 14 15 11 H 0.000000 12 N 2.696621 0.000000 13 C 2.761818 1.369812 0.000000 14 C 4.264633 2.422829 1.512000 0.000000 15 H 4.639268 3.269560 2.124032 1.088037 0.000000 16 H 4.847413 2.571744 2.185058 1.090516 1.780733 17 H 4.763701 2.950817 2.135456 1.093117 1.766168 18 O 2.213809 2.297240 1.228450 2.394036 2.550229 19 H 3.686581 1.008162 2.011103 2.457913 3.435402 20 H 5.536949 3.932996 5.285158 5.907106 6.885135 21 H 4.927503 2.801174 4.015546 4.445024 5.493379 22 H 4.993106 2.937531 4.185805 4.620151 5.506768 16 17 18 19 20 16 H 0.000000 17 H 1.769113 0.000000 18 O 3.256564 2.900087 0.000000 19 H 2.214473 2.898983 3.144496 0.000000 20 H 5.472988 6.191332 6.169109 3.460980 0.000000 21 H 4.076647 4.561777 5.024321 2.151228 1.759605 22 H 4.034890 5.107102 5.184045 2.309641 1.760581 21 22 21 H 0.000000 22 H 1.765919 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.043906 2.685560 0.017792 2 6 0 0.442168 1.302701 0.006638 3 6 0 1.242226 0.139295 0.001025 4 6 0 0.640245 -1.121933 -0.012912 5 6 0 -0.744749 -1.245555 -0.007680 6 6 0 -1.522890 -0.101701 -0.002558 7 6 0 -0.943209 1.157583 0.000879 8 1 0 -1.565099 2.043069 0.006086 9 35 0 -3.442493 -0.255373 -0.001059 10 1 0 -1.197080 -2.227654 -0.015963 11 1 0 1.256859 -2.005203 -0.034874 12 7 0 2.641659 0.308643 -0.020361 13 6 0 3.646518 -0.621550 0.016830 14 6 0 5.039777 -0.036290 -0.032599 15 1 0 5.693378 -0.745021 -0.536911 16 1 0 5.082982 0.927826 -0.540378 17 1 0 5.406754 0.098232 0.988251 18 8 0 3.462754 -1.835863 0.044510 19 1 0 2.955631 1.266645 -0.027086 20 1 0 0.266572 3.440087 0.126206 21 1 0 1.747394 2.818227 0.845002 22 1 0 1.582287 2.899599 -0.911298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8752354 0.2698662 0.2366234 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 906.7738445494 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.40D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.68D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000068 0.000197 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10944300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 922 269. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-14 for 1524 1497. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -3053.27905092 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000892912 -0.000598543 0.000368234 2 6 -0.000329011 0.000780375 0.000317474 3 6 0.000798241 -0.001269387 -0.000216884 4 6 -0.000400032 0.000070229 0.000328810 5 6 -0.000262302 -0.000561016 -0.000400759 6 6 -0.000083638 -0.000030908 0.000721775 7 6 0.000193444 0.000771411 -0.000329522 8 1 -0.000010706 -0.000023375 -0.000008160 9 35 0.000084015 -0.000004670 -0.000041916 10 1 0.000037428 0.000039822 0.000119388 11 1 0.000408417 0.000649132 -0.000157535 12 7 -0.000840982 0.002505363 -0.000248107 13 6 0.001182112 -0.007547982 0.003519966 14 6 0.000785252 0.002636116 -0.000822782 15 1 0.000158893 -0.000105025 -0.000245837 16 1 -0.000290984 0.000171650 0.000374799 17 1 0.000397711 0.000103002 -0.000254971 18 8 -0.002568275 0.002598058 -0.002943285 19 1 0.000056603 -0.000564593 0.000014427 20 1 -0.000129472 -0.000063752 0.000004237 21 1 -0.000250265 0.000279151 -0.000102443 22 1 0.000170639 0.000164943 0.000003091 ------------------------------------------------------------------- Cartesian Forces: Max 0.007547982 RMS 0.001327587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003400587 RMS 0.000697073 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.32D-03 DEPred=-1.22D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D-01 4.4878D-01 Trust test= 1.08D+00 RLast= 1.50D-01 DXMaxT set to 4.49D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00639 0.00691 0.01410 0.01519 0.01694 Eigenvalues --- 0.01830 0.01898 0.02082 0.02121 0.02192 Eigenvalues --- 0.02202 0.02207 0.02255 0.02258 0.02274 Eigenvalues --- 0.07015 0.07026 0.07195 0.07584 0.15515 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16137 0.17145 Eigenvalues --- 0.21041 0.22392 0.23476 0.24257 0.24615 Eigenvalues --- 0.24997 0.25000 0.25633 0.31085 0.31804 Eigenvalues --- 0.34123 0.34308 0.34526 0.34559 0.34896 Eigenvalues --- 0.34986 0.34997 0.35742 0.35855 0.36766 Eigenvalues --- 0.42047 0.42301 0.43502 0.45459 0.46498 Eigenvalues --- 0.46987 0.47445 0.47976 0.52707 0.90001 RFO step: Lambda=-9.88935942D-04 EMin= 6.38549082D-03 Quartic linear search produced a step of -0.06647. Iteration 1 RMS(Cart)= 0.04051477 RMS(Int)= 0.00112275 Iteration 2 RMS(Cart)= 0.00192842 RMS(Int)= 0.00045013 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00045013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84999 -0.00026 -0.00007 0.00022 0.00015 2.85013 R2 2.05738 0.00011 0.00001 0.00009 0.00011 2.05749 R3 2.06731 0.00011 -0.00004 0.00081 0.00077 2.06808 R4 2.06912 -0.00008 -0.00001 -0.00005 -0.00006 2.06906 R5 2.66822 -0.00078 -0.00029 0.00122 0.00094 2.66916 R6 2.63233 -0.00001 0.00003 -0.00058 -0.00056 2.63177 R7 2.64107 0.00008 0.00031 -0.00080 -0.00049 2.64058 R8 2.66414 -0.00067 0.00071 -0.00727 -0.00657 2.65758 R9 2.62768 0.00008 0.00013 -0.00038 -0.00025 2.62743 R10 2.03605 0.00025 -0.00035 0.00167 0.00132 2.03737 R11 2.61434 -0.00017 -0.00000 -0.00058 -0.00058 2.61376 R12 2.04334 0.00012 -0.00002 0.00040 0.00039 2.04373 R13 2.61973 0.00049 -0.00011 0.00142 0.00131 2.62105 R14 3.63913 -0.00009 0.00021 -0.00115 -0.00095 3.63818 R15 2.04480 0.00001 -0.00001 0.00008 0.00007 2.04487 R16 2.58857 -0.00049 0.00043 -0.00265 -0.00222 2.58635 R17 1.90515 -0.00001 0.00019 -0.00197 -0.00179 1.90337 R18 2.85727 0.00129 -0.00059 0.00733 0.00674 2.86401 R19 2.32143 -0.00340 0.00030 -0.00528 -0.00498 2.31646 R20 2.05609 0.00009 -0.00003 0.00029 0.00026 2.05636 R21 2.06078 -0.00030 -0.00001 -0.00032 -0.00033 2.06044 R22 2.06569 0.00027 -0.00001 0.00088 0.00087 2.06656 A1 1.92979 -0.00012 0.00010 -0.00194 -0.00184 1.92794 A2 1.95343 0.00008 -0.00020 0.00287 0.00267 1.95610 A3 1.94889 0.00009 -0.00008 0.00147 0.00139 1.95029 A4 1.87527 -0.00011 0.00025 -0.00471 -0.00446 1.87082 A5 1.87558 0.00006 0.00008 -0.00016 -0.00008 1.87550 A6 1.87730 0.00000 -0.00014 0.00222 0.00208 1.87937 A7 2.12876 -0.00094 -0.00056 0.00110 0.00054 2.12931 A8 2.08561 0.00076 0.00025 -0.00026 -0.00001 2.08560 A9 2.06881 0.00018 0.00031 -0.00085 -0.00054 2.06827 A10 2.09387 0.00004 -0.00030 0.00111 0.00076 2.09463 A11 2.05279 -0.00007 -0.00174 0.00690 0.00512 2.05791 A12 2.13626 0.00004 0.00204 -0.00765 -0.00564 2.13062 A13 2.10506 0.00001 0.00006 -0.00094 -0.00089 2.10417 A14 2.08691 -0.00036 0.00018 -0.00330 -0.00313 2.08378 A15 2.09119 0.00035 -0.00024 0.00428 0.00404 2.09523 A16 2.07915 0.00003 0.00004 0.00125 0.00126 2.08041 A17 2.09138 -0.00005 0.00008 -0.00165 -0.00157 2.08981 A18 2.11262 0.00003 -0.00011 0.00046 0.00035 2.11297 A19 2.11282 -0.00019 -0.00008 -0.00075 -0.00084 2.11198 A20 2.08828 0.00010 0.00007 0.00038 0.00045 2.08873 A21 2.08208 0.00009 0.00002 0.00036 0.00038 2.08247 A22 2.10658 -0.00007 -0.00002 0.00034 0.00031 2.10689 A23 2.07867 0.00003 0.00002 -0.00051 -0.00048 2.07819 A24 2.09791 0.00004 -0.00000 0.00020 0.00020 2.09811 A25 2.27338 -0.00183 0.00264 -0.02091 -0.01828 2.25511 A26 2.00798 0.00096 -0.00136 0.00740 0.00604 2.01402 A27 2.00094 0.00087 -0.00129 0.01368 0.01239 2.01333 A28 1.99569 0.00098 -0.00061 -0.00078 -0.00389 1.99180 A29 2.16775 -0.00256 0.00184 -0.00868 -0.00928 2.15847 A30 2.11905 0.00166 -0.00122 0.01387 0.01009 2.12915 A31 1.89289 0.00045 -0.00047 0.00635 0.00588 1.89877 A32 1.97571 -0.00080 -0.00019 -0.00350 -0.00369 1.97202 A33 1.90335 0.00065 0.00025 0.00123 0.00148 1.90482 A34 1.91374 0.00003 0.00024 -0.00241 -0.00216 1.91158 A35 1.88741 -0.00030 0.00014 -0.00083 -0.00070 1.88671 A36 1.88888 -0.00002 0.00004 -0.00078 -0.00074 1.88814 D1 -3.03789 -0.00017 -0.00027 -0.02785 -0.02812 -3.06601 D2 0.10434 -0.00012 -0.00029 -0.02415 -0.02444 0.07990 D3 -0.94789 -0.00033 -0.00001 -0.03322 -0.03324 -0.98113 D4 2.19434 -0.00028 -0.00004 -0.02952 -0.02956 2.16478 D5 1.15789 -0.00022 -0.00038 -0.02732 -0.02770 1.13019 D6 -1.98306 -0.00017 -0.00041 -0.02362 -0.02402 -2.00708 D7 -3.13861 -0.00009 0.00000 -0.00512 -0.00514 3.13943 D8 -0.02128 0.00024 0.00034 0.01109 0.01148 -0.00980 D9 0.00235 -0.00014 0.00003 -0.00880 -0.00878 -0.00643 D10 3.11968 0.00019 0.00036 0.00742 0.00784 3.12752 D11 -3.13586 -0.00016 -0.00026 -0.00652 -0.00676 3.14056 D12 -0.00165 -0.00002 -0.00001 -0.00107 -0.00107 -0.00272 D13 0.00634 -0.00012 -0.00028 -0.00294 -0.00321 0.00313 D14 3.14056 0.00003 -0.00004 0.00251 0.00247 -3.14015 D15 -0.01143 0.00035 0.00035 0.01617 0.01652 0.00509 D16 3.12265 0.00047 0.00032 0.02202 0.02231 -3.13822 D17 -3.12757 -0.00000 0.00004 -0.00107 -0.00097 -3.12854 D18 0.00652 0.00011 0.00001 0.00478 0.00482 0.01134 D19 3.09660 -0.00023 -0.00153 -0.00478 -0.00631 3.09029 D20 0.00318 -0.00022 -0.00103 -0.01007 -0.01110 -0.00792 D21 -0.06989 0.00011 -0.00121 0.01199 0.01077 -0.05911 D22 3.11988 0.00012 -0.00071 0.00670 0.00599 3.12587 D23 0.01167 -0.00029 -0.00047 -0.01151 -0.01197 -0.00030 D24 -3.13877 -0.00006 -0.00005 -0.00322 -0.00326 3.14115 D25 -3.12240 -0.00040 -0.00044 -0.01734 -0.01777 -3.14017 D26 0.01035 -0.00018 -0.00002 -0.00904 -0.00906 0.00129 D27 -0.00291 0.00002 0.00022 -0.00039 -0.00017 -0.00308 D28 3.13814 0.00011 0.00038 0.00339 0.00377 -3.14127 D29 -3.13554 -0.00020 -0.00021 -0.00878 -0.00899 3.13865 D30 0.00550 -0.00011 -0.00005 -0.00500 -0.00504 0.00046 D31 -0.00617 0.00018 0.00016 0.00764 0.00780 0.00163 D32 -3.14030 0.00003 -0.00009 0.00213 0.00205 -3.13825 D33 3.13597 0.00009 -0.00000 0.00387 0.00387 3.13984 D34 0.00184 -0.00006 -0.00025 -0.00164 -0.00188 -0.00004 D35 3.13628 0.00165 0.00234 0.08513 0.08690 -3.06000 D36 0.03410 -0.00079 -0.00279 -0.04197 -0.04419 -0.01009 D37 -0.05332 0.00164 0.00184 0.09027 0.09154 0.03822 D38 3.12768 -0.00080 -0.00329 -0.03683 -0.03955 3.08813 D39 -2.59861 -0.00089 -0.00173 -0.04944 -0.05148 -2.65009 D40 -0.47073 -0.00105 -0.00188 -0.05029 -0.05249 -0.52322 D41 1.63295 -0.00115 -0.00177 -0.05271 -0.05481 1.57814 D42 0.50479 0.00137 0.00317 0.07318 0.07667 0.58146 D43 2.63267 0.00121 0.00302 0.07233 0.07566 2.70834 D44 -1.54684 0.00112 0.00313 0.06991 0.07334 -1.47349 Item Value Threshold Converged? Maximum Force 0.003401 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.138045 0.001800 NO RMS Displacement 0.040775 0.001200 NO Predicted change in Energy=-5.445359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047521 -0.018145 0.007955 2 6 0 0.038741 -0.007594 1.516119 3 6 0 1.231646 -0.038498 2.271804 4 6 0 1.175180 -0.024654 3.667927 5 6 0 -0.049245 0.013365 4.325564 6 6 0 -1.214609 0.037783 3.580977 7 6 0 -1.176993 0.028549 2.194519 8 1 0 -2.096619 0.051053 1.624678 9 35 0 -2.917567 0.091037 4.477450 10 1 0 -0.077440 0.023264 5.406647 11 1 0 2.092020 -0.045358 4.234798 12 7 0 2.451583 -0.092314 1.574222 13 6 0 3.729582 -0.075833 2.063733 14 6 0 4.802237 -0.037474 0.993741 15 1 0 5.701063 -0.512947 1.381253 16 1 0 4.499260 -0.529694 0.069207 17 1 0 5.041478 1.004386 0.763096 18 8 0 3.999376 0.003027 3.256887 19 1 0 2.374511 -0.111959 0.570149 20 1 0 -0.964615 0.086870 -0.379327 21 1 0 0.639067 0.804437 -0.405686 22 1 0 0.455620 -0.953502 -0.388745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508226 0.000000 3 C 2.554913 1.412458 0.000000 4 C 3.829758 2.433529 1.397333 0.000000 5 C 4.318808 2.810901 2.421013 1.390378 0.000000 6 C 3.789800 2.415902 2.775593 2.392185 1.383141 7 C 2.506526 1.392674 2.410811 2.776054 2.411099 8 H 2.686246 2.138922 3.391775 3.858143 3.389387 9 Br 5.364704 4.185566 4.700811 4.173642 2.873390 10 H 5.400296 3.892385 3.397758 2.143479 1.081495 11 H 4.695415 3.407139 2.143277 1.078132 2.143993 12 N 2.870228 2.415028 1.406329 2.453036 3.719569 13 C 4.217479 3.731869 2.506865 3.016791 4.404926 14 C 4.855870 4.792146 3.792435 4.506326 5.885619 15 H 5.838948 5.686427 4.581906 5.094205 6.481668 16 H 4.481452 4.718302 3.971147 4.924973 6.253031 17 H 5.153195 5.159314 4.228312 4.944211 6.291960 18 O 5.115972 4.326317 2.938102 2.854086 4.187304 19 H 2.395777 2.522216 2.051137 3.322987 4.471403 20 H 1.088777 2.146710 3.444964 4.579457 4.793673 21 H 1.094380 2.170973 2.868910 4.191555 4.846061 22 H 1.094901 2.167264 2.918556 4.223400 4.838846 6 7 8 9 10 6 C 0.000000 7 C 1.386999 0.000000 8 H 2.145978 1.082099 0.000000 9 Br 1.925244 2.871459 2.968814 0.000000 10 H 2.150915 3.395115 4.287323 2.989033 0.000000 11 H 3.371675 3.854173 4.936266 5.017315 2.466677 12 N 4.181502 3.683197 4.550741 6.106564 4.593125 13 C 5.173004 4.909427 5.844099 7.073787 5.067377 14 C 6.549953 6.098968 6.928213 8.470425 6.579413 15 H 7.277953 6.947105 7.821841 9.177799 7.062748 16 H 6.730740 6.086742 6.801645 8.650273 7.052674 17 H 6.929170 6.455277 7.252833 8.830460 6.980579 18 O 5.224164 5.284323 6.310909 7.024359 4.608938 19 H 4.687141 3.907877 4.596696 6.581360 5.424210 20 H 3.968490 2.583252 2.301902 5.234722 5.853940 21 H 4.462887 3.265141 3.489118 6.083059 5.908200 22 H 4.419389 3.209844 3.402488 6.012429 5.901253 11 12 13 14 15 11 H 0.000000 12 N 2.685174 0.000000 13 C 2.719570 1.368640 0.000000 14 C 4.224901 2.421888 1.515566 0.000000 15 H 4.624559 3.282269 2.131568 1.088176 0.000000 16 H 4.835446 2.578634 2.185527 1.090339 1.779347 17 H 4.674824 2.927154 2.140000 1.093575 1.766202 18 O 2.143982 2.288256 1.225816 2.401677 2.584563 19 H 3.676124 1.007217 2.017006 2.465528 3.447408 20 H 5.536303 3.939400 5.294384 5.929364 6.920310 21 H 4.936327 2.830091 4.052677 4.472046 5.527428 22 H 4.987953 2.928950 4.183751 4.652252 5.553526 16 17 18 19 20 16 H 0.000000 17 H 1.768866 0.000000 18 O 3.270318 2.882306 0.000000 19 H 2.222612 2.897614 3.141968 0.000000 20 H 5.516817 6.182242 6.153884 3.477183 0.000000 21 H 4.111754 4.559304 5.034718 2.191759 1.757098 22 H 4.091498 5.117631 5.173372 2.304304 1.760549 21 22 21 H 0.000000 22 H 1.767566 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.040699 2.698235 0.006702 2 6 0 0.444209 1.313017 -0.004069 3 6 0 1.248263 0.152014 -0.028677 4 6 0 0.651508 -1.111465 -0.035259 5 6 0 -0.732919 -1.239461 -0.023846 6 6 0 -1.515826 -0.099373 -0.005488 7 6 0 -0.940279 1.162528 0.005299 8 1 0 -1.565074 2.045853 0.022771 9 35 0 -3.434231 -0.260653 0.011016 10 1 0 -1.180701 -2.223885 -0.029543 11 1 0 1.274863 -1.990983 -0.050929 12 7 0 2.644429 0.318655 -0.055386 13 6 0 3.629757 -0.630837 -0.027672 14 6 0 5.033871 -0.064532 0.040923 15 1 0 5.719024 -0.768515 -0.427160 16 1 0 5.124653 0.908555 -0.442500 17 1 0 5.324765 0.046750 1.089209 18 8 0 3.411321 -1.835232 0.038228 19 1 0 2.965447 1.273323 -0.062008 20 1 0 0.258007 3.448965 0.102792 21 1 0 1.731370 2.842158 0.843320 22 1 0 1.588462 2.911166 -0.917108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8641348 0.2716607 0.2378429 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.9076593180 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.24D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.30D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000182 0.000169 0.000429 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. Inv3: Mode=1 IEnd= 11001675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1636 451. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 5.77D-14 for 1521 1497. Error on total polarization charges = 0.01953 SCF Done: E(RB3LYP) = -3053.27897013 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000589497 -0.000127813 0.000133820 2 6 0.000163307 -0.000000888 0.000379223 3 6 -0.001201590 -0.000386552 0.000109527 4 6 -0.001125967 -0.000190128 0.001145985 5 6 -0.000278182 0.000090659 0.000125361 6 6 0.000107226 0.000129946 0.000118233 7 6 -0.000002800 0.000267205 -0.000002127 8 1 -0.000030726 0.000039820 0.000059170 9 35 -0.000103857 -0.000045631 0.000019463 10 1 -0.000102658 -0.000023824 0.000033991 11 1 -0.001060265 -0.000039797 -0.000247741 12 7 -0.000881276 -0.001806715 0.000111316 13 6 0.001226114 0.010070372 -0.002373112 14 6 0.000445886 -0.002871587 0.000777908 15 1 0.000348069 -0.000221439 -0.000255049 16 1 0.000014260 -0.000074444 0.000037145 17 1 -0.000694382 -0.000127805 0.000839430 18 8 0.002021602 -0.003797084 -0.000447974 19 1 0.000397246 -0.000847730 -0.000849856 20 1 -0.000218390 -0.000262180 -0.000015687 21 1 0.000153888 -0.000052709 0.000263503 22 1 0.000232999 0.000278326 0.000037470 ------------------------------------------------------------------- Cartesian Forces: Max 0.010070372 RMS 0.001507328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005580120 RMS 0.001249316 Search for a local minimum. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 8.08D-05 DEPred=-5.45D-04 R=-1.48D-01 Trust test=-1.48D-01 RLast= 2.30D-01 DXMaxT set to 2.24D-01 ITU= -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00629 0.00671 0.01406 0.01520 0.01758 Eigenvalues --- 0.01874 0.02031 0.02083 0.02189 0.02201 Eigenvalues --- 0.02207 0.02254 0.02258 0.02274 0.03920 Eigenvalues --- 0.06989 0.07055 0.07204 0.07548 0.15113 Eigenvalues --- 0.15984 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16494 0.17146 Eigenvalues --- 0.20450 0.22397 0.23456 0.23891 0.24571 Eigenvalues --- 0.24854 0.25000 0.25010 0.30960 0.31790 Eigenvalues --- 0.34299 0.34517 0.34543 0.34884 0.34971 Eigenvalues --- 0.34996 0.35180 0.35742 0.35853 0.37981 Eigenvalues --- 0.42108 0.42308 0.44638 0.45454 0.46823 Eigenvalues --- 0.47019 0.47700 0.48163 0.55165 0.89091 RFO step: Lambda=-1.67003754D-04 EMin= 6.29272607D-03 Quartic linear search produced a step of -0.53552. Iteration 1 RMS(Cart)= 0.02413847 RMS(Int)= 0.00029130 Iteration 2 RMS(Cart)= 0.00045561 RMS(Int)= 0.00013288 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00013288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85013 -0.00041 -0.00008 -0.00112 -0.00120 2.84894 R2 2.05749 0.00018 -0.00006 0.00044 0.00038 2.05787 R3 2.06808 -0.00006 -0.00041 0.00008 -0.00034 2.06774 R4 2.06906 -0.00016 0.00003 -0.00036 -0.00033 2.06874 R5 2.66916 -0.00102 -0.00050 -0.00213 -0.00263 2.66653 R6 2.63177 0.00004 0.00030 0.00006 0.00036 2.63213 R7 2.64058 0.00149 0.00026 0.00113 0.00140 2.64198 R8 2.65758 0.00355 0.00352 0.00278 0.00629 2.66387 R9 2.62743 0.00050 0.00013 0.00046 0.00060 2.62803 R10 2.03737 -0.00103 -0.00071 -0.00046 -0.00116 2.03621 R11 2.61376 -0.00025 0.00031 -0.00034 -0.00003 2.61373 R12 2.04373 0.00004 -0.00021 0.00024 0.00004 2.04377 R13 2.62105 -0.00020 -0.00070 0.00052 -0.00019 2.62086 R14 3.63818 0.00010 0.00051 -0.00026 0.00024 3.63843 R15 2.04487 -0.00000 -0.00004 0.00003 -0.00001 2.04486 R16 2.58635 0.00267 0.00119 0.00135 0.00253 2.58889 R17 1.90337 0.00083 0.00096 0.00087 0.00183 1.90519 R18 2.86401 -0.00100 -0.00361 0.00130 -0.00231 2.86170 R19 2.31646 -0.00023 0.00267 -0.00248 0.00019 2.31665 R20 2.05636 0.00030 -0.00014 0.00057 0.00043 2.05679 R21 2.06044 -0.00000 0.00018 -0.00058 -0.00040 2.06004 R22 2.06656 -0.00045 -0.00046 -0.00017 -0.00063 2.06592 A1 1.92794 0.00008 0.00099 -0.00012 0.00087 1.92881 A2 1.95610 -0.00040 -0.00143 -0.00111 -0.00254 1.95356 A3 1.95029 0.00004 -0.00075 0.00057 -0.00018 1.95011 A4 1.87082 0.00031 0.00239 0.00040 0.00278 1.87360 A5 1.87550 0.00003 0.00004 0.00065 0.00069 1.87619 A6 1.87937 -0.00004 -0.00111 -0.00032 -0.00143 1.87795 A7 2.12931 -0.00191 -0.00029 -0.00543 -0.00572 2.12359 A8 2.08560 0.00078 0.00000 0.00338 0.00338 2.08898 A9 2.06827 0.00113 0.00029 0.00204 0.00234 2.07061 A10 2.09463 -0.00121 -0.00041 -0.00183 -0.00221 2.09242 A11 2.05791 -0.00392 -0.00274 -0.00551 -0.00824 2.04967 A12 2.13062 0.00513 0.00302 0.00742 0.01047 2.14108 A13 2.10417 0.00028 0.00048 0.00075 0.00124 2.10541 A14 2.08378 0.00021 0.00167 -0.00068 0.00099 2.08477 A15 2.09523 -0.00049 -0.00216 -0.00006 -0.00223 2.09301 A16 2.08041 0.00008 -0.00068 0.00014 -0.00053 2.07988 A17 2.08981 0.00007 0.00084 0.00006 0.00090 2.09071 A18 2.11297 -0.00014 -0.00019 -0.00020 -0.00038 2.11259 A19 2.11198 -0.00022 0.00045 -0.00064 -0.00019 2.11180 A20 2.08873 0.00017 -0.00024 0.00040 0.00015 2.08889 A21 2.08247 0.00005 -0.00020 0.00024 0.00003 2.08250 A22 2.10689 -0.00006 -0.00016 -0.00049 -0.00065 2.10624 A23 2.07819 0.00010 0.00026 0.00045 0.00071 2.07890 A24 2.09811 -0.00004 -0.00011 0.00004 -0.00006 2.09805 A25 2.25511 0.00558 0.00979 0.00476 0.01454 2.26965 A26 2.01402 -0.00233 -0.00323 -0.00026 -0.00350 2.01051 A27 2.01333 -0.00323 -0.00663 -0.00414 -0.01078 2.00255 A28 1.99180 0.00007 0.00208 0.00418 0.00698 1.99878 A29 2.15847 0.00236 0.00497 -0.00485 0.00083 2.15930 A30 2.12915 -0.00219 -0.00540 0.00034 -0.00434 2.12480 A31 1.89877 0.00073 -0.00315 0.00436 0.00121 1.89999 A32 1.97202 0.00014 0.00198 -0.00266 -0.00069 1.97134 A33 1.90482 -0.00157 -0.00079 -0.00239 -0.00317 1.90165 A34 1.91158 -0.00024 0.00116 -0.00039 0.00077 1.91235 A35 1.88671 0.00033 0.00038 0.00032 0.00070 1.88742 A36 1.88814 0.00060 0.00040 0.00081 0.00121 1.88935 D1 -3.06601 -0.00014 0.01506 -0.03153 -0.01647 -3.08248 D2 0.07990 -0.00019 0.01309 -0.03044 -0.01735 0.06255 D3 -0.98113 0.00004 0.01780 -0.03184 -0.01405 -0.99517 D4 2.16478 -0.00001 0.01583 -0.03075 -0.01492 2.14986 D5 1.13019 -0.00026 0.01483 -0.03263 -0.01780 1.11239 D6 -2.00708 -0.00031 0.01286 -0.03154 -0.01868 -2.02576 D7 3.13943 0.00005 0.00275 -0.00213 0.00064 3.14007 D8 -0.00980 0.00010 -0.00615 0.01028 0.00410 -0.00570 D9 -0.00643 0.00010 0.00470 -0.00321 0.00151 -0.00492 D10 3.12752 0.00015 -0.00420 0.00921 0.00497 3.13249 D11 3.14056 -0.00000 0.00362 -0.00503 -0.00142 3.13915 D12 -0.00272 -0.00000 0.00058 -0.00066 -0.00009 -0.00282 D13 0.00313 -0.00004 0.00172 -0.00395 -0.00224 0.00089 D14 -3.14015 -0.00004 -0.00132 0.00041 -0.00092 -3.14107 D15 0.00509 -0.00009 -0.00885 0.00950 0.00066 0.00574 D16 -3.13822 -0.00006 -0.01195 0.01362 0.00169 -3.13653 D17 -3.12854 -0.00010 0.00052 -0.00338 -0.00290 -3.13144 D18 0.01134 -0.00007 -0.00258 0.00073 -0.00187 0.00947 D19 3.09029 0.00002 0.00338 -0.00988 -0.00649 3.08380 D20 -0.00792 -0.00037 0.00594 -0.02062 -0.01470 -0.02261 D21 -0.05911 0.00004 -0.00577 0.00276 -0.00299 -0.06210 D22 3.12587 -0.00035 -0.00321 -0.00798 -0.01119 3.11467 D23 -0.00030 0.00002 0.00641 -0.00851 -0.00211 -0.00241 D24 3.14115 0.00001 0.00175 -0.00204 -0.00030 3.14086 D25 -3.14017 -0.00001 0.00952 -0.01265 -0.00314 3.13987 D26 0.00129 -0.00002 0.00485 -0.00619 -0.00133 -0.00004 D27 -0.00308 0.00003 0.00009 0.00128 0.00138 -0.00170 D28 -3.14127 -0.00003 -0.00202 0.00282 0.00080 -3.14048 D29 3.13865 0.00005 0.00481 -0.00527 -0.00046 3.13819 D30 0.00046 -0.00002 0.00270 -0.00374 -0.00104 -0.00058 D31 0.00163 -0.00002 -0.00418 0.00500 0.00082 0.00246 D32 -3.13825 -0.00002 -0.00110 0.00059 -0.00051 -3.13876 D33 3.13984 0.00005 -0.00207 0.00347 0.00140 3.14124 D34 -0.00004 0.00005 0.00101 -0.00094 0.00007 0.00002 D35 -3.06000 -0.00139 -0.04654 0.01422 -0.03211 -3.09211 D36 -0.01009 0.00138 0.02367 0.01034 0.03382 0.02373 D37 0.03822 -0.00099 -0.04902 0.02504 -0.02379 0.01443 D38 3.08813 0.00179 0.02118 0.02117 0.04214 3.13027 D39 -2.65009 0.00143 0.02757 0.01398 0.04168 -2.60841 D40 -0.52322 0.00174 0.02811 0.01482 0.04306 -0.48016 D41 1.57814 0.00150 0.02935 0.01246 0.04194 1.62008 D42 0.58146 -0.00156 -0.04106 0.01809 -0.02310 0.55837 D43 2.70834 -0.00125 -0.04052 0.01893 -0.02171 2.68662 D44 -1.47349 -0.00149 -0.03928 0.01657 -0.02283 -1.49633 Item Value Threshold Converged? Maximum Force 0.005580 0.000450 NO RMS Force 0.001249 0.000300 NO Maximum Displacement 0.084860 0.001800 NO RMS Displacement 0.024169 0.001200 NO Predicted change in Energy=-3.222560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067326 -0.016707 0.018342 2 6 0 0.041737 -0.006145 1.525681 3 6 0 1.229495 -0.031724 2.287050 4 6 0 1.162282 -0.018978 3.683449 5 6 0 -0.066787 0.011899 4.333423 6 6 0 -1.227028 0.032856 3.580802 7 6 0 -1.179504 0.025529 2.194735 8 1 0 -2.095169 0.044797 1.618442 9 35 0 -2.936626 0.077552 4.465299 10 1 0 -0.102918 0.020745 5.414298 11 1 0 2.073810 -0.033938 4.257849 12 7 0 2.450716 -0.074916 1.584275 13 6 0 3.738134 -0.046093 2.051787 14 6 0 4.799249 -0.044257 0.971382 15 1 0 5.687321 -0.547179 1.349566 16 1 0 4.469926 -0.527413 0.051338 17 1 0 5.066922 0.989753 0.738253 18 8 0 4.029120 0.002897 3.241659 19 1 0 2.367128 -0.104565 0.579999 20 1 0 -0.942315 0.066939 -0.381042 21 1 0 0.648452 0.817426 -0.386374 22 1 0 0.500526 -0.942681 -0.373242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507593 0.000000 3 C 2.549098 1.411065 0.000000 4 C 3.825172 2.431409 1.398074 0.000000 5 C 4.317259 2.809896 2.422786 1.390694 0.000000 6 C 3.790637 2.415535 2.777133 2.392076 1.383126 7 C 2.508596 1.392863 2.411446 2.775286 2.410873 8 H 2.690815 2.139525 3.392091 3.857371 3.389180 9 Br 5.367313 4.185572 4.702476 4.173926 2.873618 10 H 5.398771 3.891399 3.399670 2.144329 1.081515 11 H 4.690383 3.405119 2.144043 1.077517 2.142421 12 N 2.852382 2.410672 1.409659 2.463680 3.728695 13 C 4.196498 3.733863 2.519688 3.049274 4.436964 14 C 4.827022 4.789846 3.804509 4.536901 5.914793 15 H 5.799820 5.674183 4.584407 5.118788 6.505823 16 H 4.432245 4.696197 3.967935 4.938749 6.261698 17 H 5.150456 5.183082 4.262398 4.993789 6.343217 18 O 5.107443 4.340954 2.958104 2.900761 4.238924 19 H 2.369022 2.512258 2.052690 3.330222 4.475008 20 H 1.088980 2.146926 3.441686 4.577859 4.795389 21 H 1.094203 2.168485 2.864588 4.186532 4.841170 22 H 1.094728 2.166448 2.904891 4.212824 4.835883 6 7 8 9 10 6 C 0.000000 7 C 1.386901 0.000000 8 H 2.145849 1.082095 0.000000 9 Br 1.925373 2.871524 2.968791 0.000000 10 H 2.150692 3.394796 4.286976 2.988934 0.000000 11 H 3.370221 3.852794 4.934882 5.015969 2.465463 12 N 4.186112 3.682560 4.547589 6.111219 4.604267 13 C 5.195860 4.920237 5.850084 7.098786 5.105353 14 C 6.567423 6.103028 6.925289 8.489174 6.616266 15 H 7.288559 6.942305 7.809602 9.190787 7.097285 16 H 6.725050 6.067615 6.773752 8.643266 7.069138 17 H 6.972055 6.486055 7.277584 8.875797 7.037870 18 O 5.267163 5.312845 6.335891 7.072799 4.668449 19 H 4.684192 3.899089 4.583968 6.577122 5.430219 20 H 3.972207 2.587006 2.308138 5.240650 5.855996 21 H 4.457742 3.260467 3.484781 6.077741 5.903139 22 H 4.423865 3.217831 3.417536 6.022157 5.898131 11 12 13 14 15 11 H 0.000000 12 N 2.700321 0.000000 13 C 2.763482 1.369980 0.000000 14 C 4.269542 2.427383 1.514346 0.000000 15 H 4.666797 3.279289 2.131556 1.088405 0.000000 16 H 4.866171 2.575240 2.183800 1.090126 1.779842 17 H 4.732253 2.948527 2.136358 1.093240 1.766567 18 O 2.203913 2.290052 1.225916 2.397808 2.575312 19 H 3.690204 1.008185 2.012272 2.464150 3.436834 20 H 5.534121 3.923678 5.276176 5.899743 6.879260 21 H 4.932066 2.815651 4.029446 4.451418 5.501440 22 H 4.974740 2.896227 4.143277 4.592843 5.479720 16 17 18 19 20 16 H 0.000000 17 H 1.769195 0.000000 18 O 3.263999 2.884087 0.000000 19 H 2.209082 2.917442 3.139778 0.000000 20 H 5.461919 6.181855 6.151685 3.450423 0.000000 21 H 4.074782 4.562605 5.025436 2.176647 1.758919 22 H 4.013583 5.081505 5.139319 2.257279 1.761018 21 22 21 H 0.000000 22 H 1.766362 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.053691 2.678065 0.006224 2 6 0 0.444267 1.299166 -0.002569 3 6 0 1.243110 0.136189 -0.023575 4 6 0 0.638410 -1.124332 -0.029279 5 6 0 -0.746958 -1.245662 -0.021304 6 6 0 -1.523776 -0.101409 -0.004701 7 6 0 -0.941315 1.157208 0.006055 8 1 0 -1.561294 2.043950 0.021663 9 35 0 -3.443196 -0.252132 0.008386 10 1 0 -1.200363 -2.227533 -0.026550 11 1 0 1.255244 -2.007752 -0.040605 12 7 0 2.641960 0.309303 -0.043290 13 6 0 3.645933 -0.622049 -0.004999 14 6 0 5.043292 -0.039093 0.023168 15 1 0 5.722524 -0.729198 -0.473848 16 1 0 5.105067 0.939968 -0.452225 17 1 0 5.364018 0.064417 1.063165 18 8 0 3.450907 -1.831774 0.032425 19 1 0 2.955638 1.267281 -0.061243 20 1 0 0.277371 3.437890 0.082841 21 1 0 1.733051 2.819226 0.852287 22 1 0 1.619685 2.876945 -0.909487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8822445 0.2698756 0.2367474 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.0389842732 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.33D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.51D-07 NBFU= 408 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000164 0.000124 0.000473 Ang= -0.06 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000098 -0.000044 0.000044 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. Inv3: Mode=1 IEnd= 11001675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1636 451. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1576 112. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -3053.27937291 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181589 -0.000026260 -0.000014682 2 6 -0.000426981 -0.000107520 -0.000045248 3 6 0.000607401 0.000124220 0.000090597 4 6 0.000243064 -0.000211420 -0.000050325 5 6 0.000039707 0.000225470 -0.000114713 6 6 -0.000007226 0.000098095 0.000057879 7 6 0.000109442 0.000023854 -0.000179776 8 1 -0.000003161 0.000027900 0.000004658 9 35 0.000031150 -0.000034413 -0.000023165 10 1 0.000039184 -0.000041062 -0.000017315 11 1 0.000076839 -0.000098335 0.000018627 12 7 -0.000109425 -0.000025811 -0.000692330 13 6 0.000250266 0.000731249 0.000818042 14 6 -0.000403349 -0.000159184 0.000002714 15 1 -0.000100648 -0.000093045 -0.000008332 16 1 0.000023576 0.000036824 -0.000125231 17 1 -0.000090585 -0.000000706 0.000202432 18 8 0.000089818 -0.000215694 -0.000005243 19 1 -0.000179355 -0.000295413 0.000132331 20 1 0.000003134 -0.000198057 -0.000083824 21 1 -0.000047770 0.000160819 0.000042506 22 1 0.000036507 0.000078488 -0.000009603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818042 RMS 0.000219595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846848 RMS 0.000198961 Search for a local minimum. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 DE= -3.22D-04 DEPred=-3.22D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 3.7738D-01 5.3659D-01 Trust test= 9.99D-01 RLast= 1.79D-01 DXMaxT set to 3.77D-01 ITU= 1 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00480 0.00655 0.01405 0.01524 0.01701 Eigenvalues --- 0.01897 0.01963 0.02084 0.02200 0.02206 Eigenvalues --- 0.02243 0.02258 0.02272 0.02299 0.03938 Eigenvalues --- 0.07033 0.07056 0.07201 0.07568 0.15149 Eigenvalues --- 0.15984 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16180 0.16431 0.17145 Eigenvalues --- 0.20874 0.22399 0.23471 0.24121 0.24655 Eigenvalues --- 0.24997 0.25002 0.26779 0.31588 0.31926 Eigenvalues --- 0.34297 0.34515 0.34546 0.34886 0.34992 Eigenvalues --- 0.35007 0.35274 0.35742 0.35856 0.38376 Eigenvalues --- 0.42260 0.42363 0.44812 0.45480 0.46923 Eigenvalues --- 0.47050 0.47752 0.48909 0.56746 0.89262 RFO step: Lambda=-4.72400716D-05 EMin= 4.79559893D-03 Quartic linear search produced a step of 0.02100. Iteration 1 RMS(Cart)= 0.01172952 RMS(Int)= 0.00012014 Iteration 2 RMS(Cart)= 0.00012555 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84894 0.00007 -0.00002 -0.00001 -0.00003 2.84891 R2 2.05787 0.00001 0.00001 0.00014 0.00015 2.05802 R3 2.06774 0.00008 0.00001 0.00034 0.00035 2.06809 R4 2.06874 -0.00005 -0.00001 -0.00023 -0.00024 2.06850 R5 2.66653 0.00050 -0.00004 0.00078 0.00074 2.66727 R6 2.63213 -0.00020 -0.00000 -0.00052 -0.00053 2.63160 R7 2.64198 -0.00021 0.00002 -0.00004 -0.00002 2.64195 R8 2.66387 -0.00062 -0.00001 -0.00131 -0.00131 2.66256 R9 2.62803 -0.00010 0.00001 -0.00007 -0.00006 2.62797 R10 2.03621 0.00008 0.00000 -0.00002 -0.00002 2.03619 R11 2.61373 0.00005 -0.00001 -0.00005 -0.00006 2.61367 R12 2.04377 -0.00002 0.00001 0.00001 0.00002 2.04379 R13 2.62086 0.00005 0.00002 0.00027 0.00030 2.62116 R14 3.63843 -0.00004 -0.00001 -0.00027 -0.00028 3.63814 R15 2.04486 0.00000 0.00000 0.00001 0.00001 2.04487 R16 2.58889 0.00010 0.00001 0.00062 0.00062 2.58951 R17 1.90519 -0.00011 0.00000 -0.00018 -0.00018 1.90501 R18 2.86170 -0.00046 0.00009 -0.00110 -0.00101 2.86069 R19 2.31665 0.00001 -0.00010 -0.00077 -0.00087 2.31578 R20 2.05679 -0.00004 0.00001 -0.00002 -0.00001 2.05678 R21 2.06004 0.00008 -0.00002 0.00011 0.00009 2.06013 R22 2.06592 -0.00007 0.00000 -0.00015 -0.00015 2.06577 A1 1.92881 0.00014 -0.00002 0.00093 0.00091 1.92972 A2 1.95356 -0.00013 0.00000 -0.00099 -0.00098 1.95258 A3 1.95011 0.00003 0.00003 0.00026 0.00029 1.95040 A4 1.87360 0.00002 -0.00004 0.00026 0.00022 1.87382 A5 1.87619 -0.00010 0.00001 -0.00062 -0.00061 1.87558 A6 1.87795 0.00005 0.00001 0.00015 0.00016 1.87811 A7 2.12359 0.00021 -0.00011 -0.00049 -0.00060 2.12299 A8 2.08898 -0.00011 0.00007 0.00030 0.00037 2.08935 A9 2.07061 -0.00010 0.00004 0.00020 0.00024 2.07085 A10 2.09242 0.00012 -0.00003 0.00006 0.00003 2.09246 A11 2.04967 0.00053 -0.00007 0.00048 0.00041 2.05008 A12 2.14108 -0.00065 0.00010 -0.00054 -0.00044 2.14064 A13 2.10541 -0.00011 0.00001 -0.00047 -0.00047 2.10494 A14 2.08477 0.00003 -0.00004 -0.00023 -0.00027 2.08450 A15 2.09301 0.00008 0.00004 0.00070 0.00074 2.09375 A16 2.07988 0.00007 0.00002 0.00050 0.00051 2.08040 A17 2.09071 -0.00007 -0.00001 -0.00051 -0.00053 2.09018 A18 2.11259 0.00000 -0.00000 0.00002 0.00002 2.11261 A19 2.11180 0.00006 -0.00002 -0.00004 -0.00006 2.11173 A20 2.08889 -0.00001 0.00001 0.00014 0.00015 2.08904 A21 2.08250 -0.00005 0.00001 -0.00010 -0.00009 2.08241 A22 2.10624 -0.00004 -0.00001 -0.00023 -0.00024 2.10600 A23 2.07890 0.00002 0.00000 0.00016 0.00017 2.07907 A24 2.09805 0.00002 0.00000 0.00007 0.00007 2.09812 A25 2.26965 -0.00085 -0.00008 -0.00337 -0.00345 2.26620 A26 2.01051 0.00025 0.00005 0.00066 0.00070 2.01122 A27 2.00255 0.00060 0.00003 0.00292 0.00295 2.00550 A28 1.99878 -0.00057 0.00006 -0.00256 -0.00251 1.99627 A29 2.15930 0.00039 -0.00018 0.00142 0.00122 2.16053 A30 2.12480 0.00018 0.00012 0.00119 0.00130 2.12611 A31 1.89999 -0.00007 0.00015 0.00059 0.00074 1.90073 A32 1.97134 0.00019 -0.00009 0.00042 0.00033 1.97166 A33 1.90165 -0.00031 -0.00004 -0.00231 -0.00234 1.89931 A34 1.91235 -0.00002 -0.00003 -0.00002 -0.00005 1.91230 A35 1.88742 0.00013 0.00000 0.00065 0.00065 1.88806 A36 1.88935 0.00007 0.00001 0.00067 0.00068 1.89003 D1 -3.08248 -0.00013 -0.00094 -0.02392 -0.02486 -3.10734 D2 0.06255 -0.00016 -0.00088 -0.02568 -0.02656 0.03599 D3 -0.99517 -0.00010 -0.00099 -0.02362 -0.02461 -1.01978 D4 2.14986 -0.00013 -0.00093 -0.02538 -0.02632 2.12355 D5 1.11239 -0.00011 -0.00096 -0.02393 -0.02489 1.08750 D6 -2.02576 -0.00014 -0.00090 -0.02570 -0.02659 -2.05236 D7 3.14007 0.00002 -0.00009 0.00044 0.00034 3.14042 D8 -0.00570 -0.00003 0.00033 -0.00007 0.00026 -0.00544 D9 -0.00492 0.00004 -0.00015 0.00218 0.00203 -0.00289 D10 3.13249 -0.00001 0.00027 0.00168 0.00194 3.13443 D11 3.13915 0.00006 -0.00017 0.00225 0.00208 3.14123 D12 -0.00282 0.00001 -0.00002 0.00077 0.00074 -0.00207 D13 0.00089 0.00003 -0.00011 0.00054 0.00043 0.00132 D14 -3.14107 -0.00001 0.00003 -0.00094 -0.00091 3.14120 D15 0.00574 -0.00011 0.00036 -0.00394 -0.00358 0.00216 D16 -3.13653 -0.00008 0.00050 -0.00190 -0.00140 -3.13793 D17 -3.13144 -0.00005 -0.00008 -0.00341 -0.00349 -3.13493 D18 0.00947 -0.00003 0.00006 -0.00137 -0.00131 0.00816 D19 3.08380 0.00005 -0.00027 0.00171 0.00144 3.08523 D20 -0.02261 -0.00006 -0.00054 -0.00640 -0.00694 -0.02955 D21 -0.06210 -0.00000 0.00016 0.00119 0.00135 -0.06075 D22 3.11467 -0.00011 -0.00011 -0.00692 -0.00703 3.10765 D23 -0.00241 0.00009 -0.00030 0.00290 0.00260 0.00020 D24 3.14086 0.00001 -0.00007 0.00052 0.00044 3.14130 D25 3.13987 0.00006 -0.00044 0.00085 0.00041 3.14028 D26 -0.00004 -0.00001 -0.00022 -0.00153 -0.00175 -0.00180 D27 -0.00170 -0.00001 0.00003 -0.00014 -0.00011 -0.00181 D28 -3.14048 -0.00006 0.00010 -0.00266 -0.00256 3.14014 D29 3.13819 0.00006 -0.00020 0.00228 0.00208 3.14027 D30 -0.00058 0.00001 -0.00013 -0.00025 -0.00037 -0.00096 D31 0.00246 -0.00005 0.00018 -0.00159 -0.00141 0.00105 D32 -3.13876 -0.00000 0.00003 -0.00009 -0.00006 -3.13882 D33 3.14124 0.00000 0.00011 0.00092 0.00103 -3.14091 D34 0.00002 0.00005 -0.00004 0.00242 0.00238 0.00241 D35 -3.09211 -0.00003 0.00115 0.00450 0.00564 -3.08647 D36 0.02373 0.00015 -0.00022 0.00658 0.00636 0.03009 D37 0.01443 0.00008 0.00142 0.01253 0.01396 0.02838 D38 3.13027 0.00025 0.00005 0.01462 0.01468 -3.13824 D39 -2.60841 0.00014 -0.00021 0.01712 0.01691 -2.59150 D40 -0.48016 0.00019 -0.00020 0.01779 0.01759 -0.46257 D41 1.62008 0.00019 -0.00027 0.01732 0.01704 1.63712 D42 0.55837 -0.00004 0.00112 0.01508 0.01621 0.57457 D43 2.68662 0.00001 0.00113 0.01575 0.01689 2.70351 D44 -1.49633 0.00002 0.00106 0.01527 0.01634 -1.47999 Item Value Threshold Converged? Maximum Force 0.000847 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.053038 0.001800 NO RMS Displacement 0.011731 0.001200 NO Predicted change in Energy=-2.379193D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066331 -0.019658 0.017442 2 6 0 0.041298 -0.007801 1.524763 3 6 0 1.230107 -0.033382 2.285218 4 6 0 1.164283 -0.019853 3.681663 5 6 0 -0.064308 0.016088 4.332208 6 6 0 -1.225264 0.038170 3.580780 7 6 0 -1.179144 0.027138 2.194533 8 1 0 -2.095298 0.047283 1.619035 9 35 0 -2.933899 0.085568 4.466668 10 1 0 -0.099297 0.025892 5.413125 11 1 0 2.076490 -0.036131 4.254926 12 7 0 2.450322 -0.077470 1.582146 13 6 0 3.736694 -0.050078 2.053575 14 6 0 4.797772 -0.040837 0.973920 15 1 0 5.680469 -0.560031 1.342570 16 1 0 4.463527 -0.503299 0.045000 17 1 0 5.075342 0.994849 0.761060 18 8 0 4.025625 -0.008570 3.243760 19 1 0 2.366782 -0.114053 0.578190 20 1 0 -0.944968 0.038872 -0.382428 21 1 0 0.627286 0.828197 -0.387718 22 1 0 0.521649 -0.935097 -0.373468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507576 0.000000 3 C 2.548994 1.411457 0.000000 4 C 3.825181 2.431760 1.398061 0.000000 5 C 4.316891 2.809532 2.422421 1.390660 0.000000 6 C 3.790638 2.415263 2.777129 2.392379 1.383094 7 C 2.508610 1.392584 2.411716 2.775862 2.410941 8 H 2.691138 2.139384 3.392436 3.857954 3.389278 9 Br 5.367315 4.185131 4.702320 4.174020 2.873579 10 H 5.398416 3.891048 3.399210 2.143989 1.081527 11 H 4.690126 3.405378 2.143857 1.077506 2.142829 12 N 2.852201 2.410714 1.408964 2.462760 3.727594 13 C 4.197418 3.733280 2.517323 3.044484 4.432174 14 C 4.827197 4.788378 3.801025 4.531507 5.909413 15 H 5.793661 5.669074 4.579484 5.114595 6.501716 16 H 4.423799 4.689492 3.961617 4.933969 6.257093 17 H 5.164531 5.189426 4.262176 4.985571 6.334593 18 O 5.107373 4.339333 2.955392 2.894679 4.232361 19 H 2.369688 2.513000 2.052434 3.329628 4.474348 20 H 1.089059 2.147622 3.442747 4.579217 4.796236 21 H 1.094387 2.167916 2.872334 4.191350 4.838959 22 H 1.094602 2.166541 2.895447 4.206511 4.836475 6 7 8 9 10 6 C 0.000000 7 C 1.387058 0.000000 8 H 2.146040 1.082101 0.000000 9 Br 1.925222 2.871442 2.968793 0.000000 10 H 2.150683 3.394908 4.287143 2.989031 0.000000 11 H 3.370693 3.853359 4.935453 5.016338 2.465628 12 N 4.185431 3.682252 4.547481 6.110391 4.603003 13 C 5.192414 4.918464 5.848969 7.094944 5.099723 14 C 6.563453 6.100659 6.923753 8.484928 6.610013 15 H 7.283994 6.937211 7.804346 9.186083 7.093548 16 H 6.719916 6.061484 6.767490 8.638277 7.065138 17 H 6.968764 6.489214 7.283686 8.871655 7.025487 18 O 5.261900 5.309592 6.333131 7.066777 4.660720 19 H 4.684177 3.899499 4.584708 6.577031 5.429340 20 H 3.973108 2.587606 2.308503 5.241351 5.856941 21 H 4.450288 3.251601 3.471217 6.066186 5.900966 22 H 4.431143 3.226952 3.432718 6.034028 5.898621 11 12 13 14 15 11 H 0.000000 12 N 2.699113 0.000000 13 C 2.757248 1.370309 0.000000 14 C 4.262675 2.425243 1.513812 0.000000 15 H 4.663148 3.274769 2.131629 1.088402 0.000000 16 H 4.862065 2.568491 2.183591 1.090176 1.779847 17 H 4.718382 2.952080 2.134114 1.093161 1.766914 18 O 2.195983 2.290696 1.225457 2.397796 2.580144 19 H 3.689002 1.008091 2.014327 2.464077 3.429824 20 H 5.535332 3.924422 5.278256 5.901280 6.872462 21 H 4.939778 2.832677 4.049654 4.472386 5.518672 22 H 4.964646 2.877453 4.124356 4.571694 5.449669 16 17 18 19 20 16 H 0.000000 17 H 1.769606 0.000000 18 O 3.266280 2.876205 0.000000 19 H 2.198214 2.932473 3.141361 0.000000 20 H 5.452382 6.202064 6.152909 3.451647 0.000000 21 H 4.083733 4.597028 5.043463 2.201513 1.759275 22 H 3.987477 5.074245 5.120609 2.232551 1.760585 21 22 21 H 0.000000 22 H 1.766513 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.053445 2.679569 0.003503 2 6 0 0.444132 1.300639 -0.005086 3 6 0 1.243992 0.137868 -0.025019 4 6 0 0.640183 -1.123066 -0.030998 5 6 0 -0.745100 -1.244743 -0.020061 6 6 0 -1.522752 -0.101096 -0.003376 7 6 0 -0.941103 1.158090 0.004701 8 1 0 -1.561622 2.044461 0.020353 9 35 0 -3.441933 -0.252938 0.009500 10 1 0 -1.197763 -2.226971 -0.025144 11 1 0 1.257868 -2.005871 -0.042805 12 7 0 2.642125 0.311249 -0.043512 13 6 0 3.643306 -0.623590 -0.005330 14 6 0 5.040335 -0.041773 0.032407 15 1 0 5.719154 -0.721020 -0.479889 16 1 0 5.101667 0.947277 -0.422018 17 1 0 5.360734 0.038974 1.074436 18 8 0 3.445989 -1.832699 0.024129 19 1 0 2.956148 1.268874 -0.067804 20 1 0 0.276329 3.440882 0.053925 21 1 0 1.712926 2.828580 0.864064 22 1 0 1.640802 2.869107 -0.900511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8803604 0.2701535 0.2369327 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.2231697165 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.32D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.48D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000134 0.000041 0.000028 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10932843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1629 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1268 607. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -3053.27940527 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149681 0.000066146 -0.000053394 2 6 -0.000158052 -0.000053681 -0.000042767 3 6 -0.000007284 -0.000098666 0.000080752 4 6 0.000083104 0.000054571 -0.000151859 5 6 -0.000003079 0.000056394 0.000032517 6 6 0.000045533 -0.000006046 -0.000025269 7 6 0.000027110 0.000114439 -0.000024948 8 1 -0.000002085 -0.000028533 0.000016208 9 35 -0.000010204 0.000016654 0.000009093 10 1 -0.000002773 -0.000008421 -0.000012964 11 1 -0.000039949 -0.000118015 0.000058884 12 7 -0.000045826 -0.000071531 0.000049235 13 6 -0.000038372 0.000307801 -0.000406073 14 6 -0.000183480 -0.000177768 0.000022680 15 1 -0.000001577 -0.000054748 -0.000013689 16 1 0.000114738 0.000089867 -0.000090541 17 1 0.000058321 -0.000020195 0.000105580 18 8 0.000263129 0.000034930 0.000332175 19 1 0.000014066 -0.000012617 0.000106102 20 1 0.000031885 -0.000163926 0.000001970 21 1 -0.000000414 0.000058993 0.000067126 22 1 0.000004888 0.000014351 -0.000060817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406073 RMS 0.000107812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388053 RMS 0.000087659 Search for a local minimum. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 DE= -3.24D-05 DEPred=-2.38D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 7.97D-02 DXNew= 6.3467D-01 2.3912D-01 Trust test= 1.36D+00 RLast= 7.97D-02 DXMaxT set to 3.77D-01 ITU= 1 1 -1 1 0 0 Eigenvalues --- 0.00230 0.00676 0.01403 0.01521 0.01754 Eigenvalues --- 0.01912 0.02051 0.02131 0.02203 0.02220 Eigenvalues --- 0.02256 0.02259 0.02295 0.02326 0.03869 Eigenvalues --- 0.07044 0.07064 0.07203 0.07607 0.15596 Eigenvalues --- 0.15896 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16181 0.16260 0.16361 0.17149 Eigenvalues --- 0.22372 0.22759 0.23525 0.24333 0.24717 Eigenvalues --- 0.24999 0.25431 0.27192 0.31810 0.32328 Eigenvalues --- 0.34311 0.34513 0.34540 0.34907 0.34991 Eigenvalues --- 0.35035 0.35264 0.35742 0.35856 0.38329 Eigenvalues --- 0.42238 0.42488 0.45112 0.45485 0.46901 Eigenvalues --- 0.47109 0.47707 0.48733 0.57201 0.90853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.97012187D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.29772 -1.29772 Iteration 1 RMS(Cart)= 0.01432061 RMS(Int)= 0.00019396 Iteration 2 RMS(Cart)= 0.00020048 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84891 0.00005 -0.00004 0.00008 0.00004 2.84894 R2 2.05802 -0.00004 0.00019 -0.00024 -0.00005 2.05798 R3 2.06809 0.00002 0.00045 -0.00020 0.00025 2.06835 R4 2.06850 0.00001 -0.00031 0.00021 -0.00010 2.06840 R5 2.66727 0.00027 0.00096 -0.00005 0.00091 2.66818 R6 2.63160 -0.00005 -0.00068 0.00033 -0.00036 2.63125 R7 2.64195 -0.00007 -0.00003 -0.00011 -0.00015 2.64180 R8 2.66256 0.00009 -0.00171 0.00184 0.00013 2.66269 R9 2.62797 0.00000 -0.00008 0.00010 0.00002 2.62798 R10 2.03619 -0.00000 -0.00003 0.00004 0.00001 2.03620 R11 2.61367 -0.00003 -0.00008 -0.00008 -0.00016 2.61351 R12 2.04379 -0.00001 0.00003 -0.00004 -0.00001 2.04378 R13 2.62116 -0.00003 0.00038 -0.00027 0.00012 2.62128 R14 3.63814 0.00001 -0.00037 0.00030 -0.00006 3.63808 R15 2.04487 -0.00001 0.00002 -0.00003 -0.00002 2.04486 R16 2.58951 0.00020 0.00081 0.00014 0.00095 2.59046 R17 1.90501 -0.00011 -0.00023 -0.00006 -0.00029 1.90472 R18 2.86069 -0.00003 -0.00131 0.00095 -0.00036 2.86033 R19 2.31578 0.00039 -0.00112 0.00102 -0.00011 2.31567 R20 2.05678 0.00002 -0.00001 0.00018 0.00017 2.05695 R21 2.06013 0.00000 0.00012 -0.00020 -0.00008 2.06005 R22 2.06577 -0.00003 -0.00019 0.00002 -0.00017 2.06560 A1 1.92972 0.00003 0.00118 -0.00053 0.00065 1.93037 A2 1.95258 -0.00012 -0.00128 -0.00036 -0.00164 1.95094 A3 1.95040 0.00009 0.00038 0.00056 0.00093 1.95133 A4 1.87382 0.00008 0.00029 0.00093 0.00122 1.87504 A5 1.87558 -0.00009 -0.00079 -0.00054 -0.00134 1.87424 A6 1.87811 0.00002 0.00021 -0.00003 0.00018 1.87828 A7 2.12299 0.00014 -0.00078 0.00053 -0.00025 2.12274 A8 2.08935 -0.00011 0.00048 -0.00042 0.00005 2.08940 A9 2.07085 -0.00003 0.00031 -0.00011 0.00020 2.07105 A10 2.09246 -0.00004 0.00004 -0.00034 -0.00030 2.09215 A11 2.05008 0.00015 0.00053 0.00006 0.00059 2.05067 A12 2.14064 -0.00011 -0.00057 0.00029 -0.00028 2.14036 A13 2.10494 0.00001 -0.00061 0.00061 0.00000 2.10494 A14 2.08450 0.00006 -0.00035 0.00075 0.00040 2.08490 A15 2.09375 -0.00008 0.00096 -0.00136 -0.00040 2.09335 A16 2.08040 0.00001 0.00066 -0.00046 0.00021 2.08060 A17 2.09018 -0.00000 -0.00068 0.00055 -0.00014 2.09005 A18 2.11261 -0.00001 0.00002 -0.00009 -0.00007 2.11254 A19 2.11173 0.00003 -0.00008 0.00010 0.00002 2.11176 A20 2.08904 -0.00001 0.00020 -0.00014 0.00006 2.08910 A21 2.08241 -0.00002 -0.00012 0.00003 -0.00008 2.08233 A22 2.10600 0.00001 -0.00031 0.00019 -0.00012 2.10587 A23 2.07907 0.00001 0.00022 0.00001 0.00023 2.07930 A24 2.09812 -0.00002 0.00009 -0.00020 -0.00011 2.09801 A25 2.26620 0.00019 -0.00448 0.00448 -0.00002 2.26618 A26 2.01122 -0.00009 0.00091 -0.00087 0.00003 2.01125 A27 2.00550 -0.00010 0.00383 -0.00370 0.00011 2.00560 A28 1.99627 0.00012 -0.00326 0.00403 0.00077 1.99705 A29 2.16053 0.00014 0.00159 -0.00153 0.00006 2.16058 A30 2.12611 -0.00026 0.00169 -0.00250 -0.00081 2.12530 A31 1.90073 -0.00005 0.00096 -0.00081 0.00015 1.90087 A32 1.97166 0.00026 0.00042 0.00210 0.00252 1.97418 A33 1.89931 -0.00009 -0.00304 0.00098 -0.00206 1.89725 A34 1.91230 -0.00007 -0.00007 -0.00034 -0.00041 1.91189 A35 1.88806 -0.00002 0.00084 -0.00146 -0.00062 1.88744 A36 1.89003 -0.00004 0.00088 -0.00060 0.00029 1.89032 D1 -3.10734 -0.00008 -0.03226 0.00171 -0.03055 -3.13789 D2 0.03599 -0.00010 -0.03447 0.00120 -0.03327 0.00272 D3 -1.01978 -0.00004 -0.03194 0.00229 -0.02965 -1.04943 D4 2.12355 -0.00006 -0.03415 0.00179 -0.03236 2.09118 D5 1.08750 -0.00004 -0.03230 0.00238 -0.02992 1.05758 D6 -2.05236 -0.00006 -0.03451 0.00188 -0.03263 -2.08499 D7 3.14042 0.00001 0.00045 -0.00051 -0.00006 3.14036 D8 -0.00544 0.00001 0.00033 0.00176 0.00210 -0.00335 D9 -0.00289 0.00003 0.00264 -0.00001 0.00262 -0.00027 D10 3.13443 0.00003 0.00252 0.00226 0.00478 3.13921 D11 3.14123 0.00002 0.00270 -0.00076 0.00195 -3.14001 D12 -0.00207 0.00002 0.00097 0.00109 0.00206 -0.00001 D13 0.00132 0.00000 0.00056 -0.00124 -0.00069 0.00063 D14 3.14120 -0.00000 -0.00118 0.00061 -0.00057 3.14063 D15 0.00216 -0.00004 -0.00465 0.00176 -0.00289 -0.00072 D16 -3.13793 -0.00007 -0.00181 -0.00105 -0.00287 -3.14080 D17 -3.13493 -0.00004 -0.00453 -0.00064 -0.00516 -3.14009 D18 0.00816 -0.00007 -0.00170 -0.00345 -0.00514 0.00302 D19 3.08523 -0.00000 0.00187 -0.00396 -0.00210 3.08314 D20 -0.02955 -0.00002 -0.00900 0.00038 -0.00862 -0.03817 D21 -0.06075 -0.00000 0.00175 -0.00162 0.00013 -0.06063 D22 3.10765 -0.00002 -0.00912 0.00272 -0.00640 3.10125 D23 0.00020 0.00002 0.00338 -0.00222 0.00116 0.00135 D24 3.14130 0.00001 0.00058 -0.00033 0.00025 3.14155 D25 3.14028 0.00005 0.00053 0.00060 0.00113 3.14142 D26 -0.00180 0.00003 -0.00227 0.00250 0.00023 -0.00157 D27 -0.00181 0.00001 -0.00014 0.00096 0.00082 -0.00100 D28 3.14014 0.00000 -0.00333 0.00307 -0.00026 3.13989 D29 3.14027 0.00003 0.00270 -0.00096 0.00174 -3.14118 D30 -0.00096 0.00002 -0.00049 0.00115 0.00066 -0.00029 D31 0.00105 -0.00002 -0.00183 0.00078 -0.00105 0.00000 D32 -3.13882 -0.00002 -0.00008 -0.00109 -0.00116 -3.13998 D33 -3.14091 -0.00002 0.00134 -0.00132 0.00002 -3.14088 D34 0.00241 -0.00001 0.00309 -0.00319 -0.00009 0.00231 D35 -3.08647 -0.00007 0.00732 -0.00513 0.00219 -3.08429 D36 0.03009 0.00002 0.00825 -0.00513 0.00312 0.03321 D37 0.02838 -0.00005 0.01811 -0.00942 0.00869 0.03707 D38 -3.13824 0.00004 0.01905 -0.00943 0.00962 -3.12862 D39 -2.59150 0.00007 0.02195 0.00656 0.02851 -2.56299 D40 -0.46257 0.00012 0.02283 0.00695 0.02978 -0.43278 D41 1.63712 0.00017 0.02212 0.00822 0.03034 1.66746 D42 0.57457 -0.00002 0.02103 0.00656 0.02759 0.60216 D43 2.70351 0.00003 0.02191 0.00694 0.02886 2.73237 D44 -1.47999 0.00008 0.02120 0.00821 0.02942 -1.45057 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.064865 0.001800 NO RMS Displacement 0.014320 0.001200 NO Predicted change in Energy=-1.502057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064705 -0.023528 0.017165 2 6 0 0.040166 -0.010613 1.524504 3 6 0 1.229792 -0.036805 2.284556 4 6 0 1.164360 -0.022179 3.680931 5 6 0 -0.063933 0.018895 4.331753 6 6 0 -1.225100 0.043611 3.580889 7 6 0 -1.179739 0.029207 2.194587 8 1 0 -2.096197 0.050389 1.619625 9 35 0 -2.933178 0.097686 4.467396 10 1 0 -0.098467 0.029718 5.412667 11 1 0 2.076414 -0.041597 4.254350 12 7 0 2.450119 -0.079906 1.581475 13 6 0 3.736921 -0.050554 2.053069 14 6 0 4.798642 -0.037769 0.974350 15 1 0 5.671557 -0.580807 1.332039 16 1 0 4.458725 -0.472476 0.034203 17 1 0 5.095153 0.997430 0.786607 18 8 0 4.025877 -0.010973 3.243256 19 1 0 2.366592 -0.123279 0.577943 20 1 0 -0.947822 0.004547 -0.382829 21 1 0 0.601258 0.840287 -0.387696 22 1 0 0.545953 -0.925487 -0.373873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507594 0.000000 3 C 2.549249 1.411940 0.000000 4 C 3.825235 2.431896 1.397983 0.000000 5 C 4.316714 2.809333 2.422363 1.390670 0.000000 6 C 3.790545 2.415069 2.777308 2.392458 1.383010 7 C 2.508503 1.392395 2.412113 2.776087 2.410935 8 H 2.691252 2.139350 3.392925 3.858170 3.389207 9 Br 5.367173 4.184867 4.702467 4.174053 2.873530 10 H 5.398231 3.890842 3.399084 2.143907 1.081519 11 H 4.690527 3.405778 2.144033 1.077510 2.142600 12 N 2.853147 2.411622 1.409035 2.462564 3.727499 13 C 4.198905 3.734564 2.517830 3.044472 4.432124 14 C 4.829758 4.790250 3.801753 4.531426 5.909315 15 H 5.785866 5.663455 4.575205 5.113138 6.500291 16 H 4.416928 4.685933 3.959786 4.935000 6.258180 17 H 5.190357 5.207066 4.272530 4.986767 6.335753 18 O 5.108689 4.340506 2.955987 2.894816 4.232288 19 H 2.371310 2.514146 2.052394 3.329282 4.474233 20 H 1.089034 2.148086 3.443641 4.579975 4.796744 21 H 1.094522 2.166879 2.881888 4.196982 4.836359 22 H 1.094550 2.167176 2.885245 4.199979 4.838051 6 7 8 9 10 6 C 0.000000 7 C 1.387119 0.000000 8 H 2.146023 1.082093 0.000000 9 Br 1.925188 2.871393 2.968597 0.000000 10 H 2.150559 3.394877 4.287017 2.988937 0.000000 11 H 3.370579 3.853591 4.935678 5.016054 2.465135 12 N 4.185708 3.682890 4.548342 6.110644 4.602754 13 C 5.192760 4.919342 5.850070 7.095151 5.099367 14 C 6.564003 6.102007 6.925529 8.485326 6.609454 15 H 7.280872 6.932269 7.798661 9.183261 7.093479 16 H 6.719463 6.058978 6.764166 8.638200 7.067395 17 H 6.975914 6.503394 7.301118 8.877604 7.022150 18 O 5.262103 5.310344 6.334013 7.066737 4.660280 19 H 4.684634 3.900417 4.586038 6.577555 5.429041 20 H 3.973597 2.587947 2.308829 5.241660 5.857458 21 H 4.440715 3.240059 3.453916 6.051083 5.898377 22 H 4.440262 3.238277 3.450699 6.048894 5.900147 11 12 13 14 15 11 H 0.000000 12 N 2.699146 0.000000 13 C 2.757355 1.370810 0.000000 14 C 4.262504 2.426095 1.513621 0.000000 15 H 4.664301 3.269676 2.131635 1.088492 0.000000 16 H 4.865255 2.565669 2.185140 1.090133 1.779628 17 H 4.713556 2.964570 2.132367 1.093071 1.766514 18 O 2.196283 2.291131 1.225401 2.397043 2.585677 19 H 3.688746 1.007936 2.014717 2.465627 3.420641 20 H 5.536386 3.925765 5.280478 5.904708 6.862915 21 H 4.949990 2.853538 4.072262 4.499354 5.539399 22 H 4.954192 2.857313 4.103392 4.548748 5.413018 16 17 18 19 20 16 H 0.000000 17 H 1.769683 0.000000 18 O 3.270835 2.862753 0.000000 19 H 2.189660 2.957123 3.141613 0.000000 20 H 5.443548 6.234657 6.155194 3.453226 0.000000 21 H 4.096511 4.647449 5.063247 2.230992 1.760152 22 H 3.959991 5.073415 5.101943 2.205497 1.759661 21 22 21 H 0.000000 22 H 1.766694 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.052287 2.680526 0.001662 2 6 0 0.443312 1.301439 -0.008761 3 6 0 1.244037 0.138690 -0.029457 4 6 0 0.640511 -1.122284 -0.037064 5 6 0 -0.744732 -1.244280 -0.023557 6 6 0 -1.522787 -0.101055 -0.004067 7 6 0 -0.941668 1.158448 0.003320 8 1 0 -1.562654 2.044461 0.020106 9 35 0 -3.441855 -0.253605 0.011957 10 1 0 -1.197059 -2.226648 -0.029712 11 1 0 1.258005 -2.005178 -0.052127 12 7 0 2.642301 0.311943 -0.044309 13 6 0 3.643638 -0.623362 -0.003680 14 6 0 5.040804 -0.042848 0.040792 15 1 0 5.716165 -0.707360 -0.495049 16 1 0 5.101607 0.959117 -0.384366 17 1 0 5.367094 0.005978 1.082883 18 8 0 3.446236 -1.832489 0.021893 19 1 0 2.956416 1.269236 -0.073571 20 1 0 0.274645 3.442682 0.021292 21 1 0 1.687389 2.837417 0.879163 22 1 0 1.664899 2.861141 -0.887228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8794996 0.2701372 0.2369120 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1794041813 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.32D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.50D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000210 0.000038 -0.000045 Ang= -0.03 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10875648. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1624 440. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1547 482. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -3053.27942503 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035963 0.000059387 -0.000042581 2 6 0.000186705 -0.000029407 -0.000059297 3 6 -0.000185919 0.000002467 0.000035499 4 6 0.000058584 0.000061776 -0.000132762 5 6 -0.000025532 -0.000028736 0.000090591 6 6 0.000025671 -0.000019128 -0.000045569 7 6 -0.000009927 0.000027230 0.000080076 8 1 0.000007296 -0.000038819 0.000000282 9 35 -0.000016495 0.000027452 0.000017624 10 1 -0.000006020 0.000003310 -0.000004590 11 1 -0.000017475 -0.000045960 0.000020330 12 7 0.000151011 -0.000222416 0.000216567 13 6 -0.000432390 -0.000021355 -0.000536440 14 6 -0.000187419 -0.000095374 -0.000045939 15 1 0.000023866 -0.000053804 0.000018047 16 1 0.000075432 0.000080100 -0.000040247 17 1 0.000127459 -0.000008380 0.000062326 18 8 0.000233775 0.000194225 0.000355001 19 1 0.000021391 0.000176721 -0.000013995 20 1 0.000009511 -0.000036309 0.000045835 21 1 0.000018494 -0.000027415 0.000018327 22 1 -0.000022054 -0.000005564 -0.000039084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536440 RMS 0.000127213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408805 RMS 0.000071088 Search for a local minimum. Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 DE= -1.98D-05 DEPred=-1.50D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 6.3467D-01 3.2106D-01 Trust test= 1.32D+00 RLast= 1.07D-01 DXMaxT set to 3.77D-01 ITU= 1 1 1 -1 1 0 0 Eigenvalues --- 0.00142 0.00754 0.01411 0.01523 0.01793 Eigenvalues --- 0.01932 0.02075 0.02195 0.02204 0.02234 Eigenvalues --- 0.02256 0.02264 0.02279 0.02395 0.03920 Eigenvalues --- 0.07051 0.07067 0.07191 0.07601 0.15456 Eigenvalues --- 0.15828 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16026 0.16152 0.16274 0.16468 0.17152 Eigenvalues --- 0.22156 0.22412 0.23527 0.24325 0.24774 Eigenvalues --- 0.25000 0.25374 0.27298 0.31810 0.32747 Eigenvalues --- 0.34312 0.34516 0.34554 0.34898 0.34990 Eigenvalues --- 0.35102 0.35280 0.35742 0.35857 0.38465 Eigenvalues --- 0.42343 0.42590 0.44831 0.45552 0.46929 Eigenvalues --- 0.47184 0.47734 0.49340 0.56821 0.90411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.38717773D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22592 0.33550 -0.56142 Iteration 1 RMS(Cart)= 0.00907607 RMS(Int)= 0.00008560 Iteration 2 RMS(Cart)= 0.00008829 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84894 0.00002 -0.00001 0.00002 0.00001 2.84895 R2 2.05798 -0.00003 0.00007 -0.00011 -0.00004 2.05794 R3 2.06835 -0.00002 0.00025 -0.00016 0.00009 2.06843 R4 2.06840 0.00001 -0.00016 0.00009 -0.00006 2.06834 R5 2.66818 -0.00010 0.00062 -0.00046 0.00016 2.66834 R6 2.63125 0.00005 -0.00038 0.00026 -0.00012 2.63113 R7 2.64180 -0.00005 -0.00005 -0.00009 -0.00014 2.64167 R8 2.66269 -0.00001 -0.00071 0.00078 0.00008 2.66277 R9 2.62798 0.00004 -0.00003 0.00010 0.00007 2.62806 R10 2.03620 -0.00000 -0.00001 0.00000 -0.00001 2.03619 R11 2.61351 -0.00001 -0.00007 0.00001 -0.00006 2.61345 R12 2.04378 -0.00001 0.00001 -0.00003 -0.00002 2.04376 R13 2.62128 -0.00002 0.00019 -0.00014 0.00006 2.62133 R14 3.63808 0.00002 -0.00017 0.00021 0.00004 3.63812 R15 2.04486 -0.00001 0.00000 -0.00002 -0.00002 2.04484 R16 2.59046 -0.00020 0.00056 -0.00036 0.00020 2.59066 R17 1.90472 0.00000 -0.00017 0.00013 -0.00004 1.90468 R18 2.86033 0.00002 -0.00065 0.00026 -0.00039 2.85994 R19 2.31567 0.00041 -0.00051 0.00072 0.00021 2.31588 R20 2.05695 0.00005 0.00004 0.00015 0.00018 2.05713 R21 2.06005 -0.00002 0.00003 -0.00013 -0.00009 2.05996 R22 2.06560 0.00002 -0.00012 0.00005 -0.00007 2.06553 A1 1.93037 -0.00006 0.00066 -0.00052 0.00014 1.93051 A2 1.95094 -0.00001 -0.00092 0.00004 -0.00088 1.95006 A3 1.95133 0.00006 0.00037 0.00026 0.00063 1.95196 A4 1.87504 0.00005 0.00040 0.00050 0.00090 1.87594 A5 1.87424 -0.00002 -0.00064 -0.00013 -0.00077 1.87347 A6 1.87828 -0.00002 0.00013 -0.00013 0.00000 1.87828 A7 2.12274 0.00011 -0.00039 0.00034 -0.00005 2.12268 A8 2.08940 -0.00004 0.00022 -0.00011 0.00011 2.08951 A9 2.07105 -0.00006 0.00018 -0.00023 -0.00006 2.07099 A10 2.09215 0.00006 -0.00005 0.00008 0.00002 2.09217 A11 2.05067 -0.00005 0.00036 -0.00036 0.00001 2.05068 A12 2.14036 -0.00000 -0.00031 0.00028 -0.00003 2.14033 A13 2.10494 0.00002 -0.00026 0.00030 0.00003 2.10497 A14 2.08490 0.00002 -0.00006 0.00032 0.00026 2.08516 A15 2.09335 -0.00004 0.00032 -0.00061 -0.00029 2.09306 A16 2.08060 -0.00005 0.00033 -0.00039 -0.00006 2.08054 A17 2.09005 0.00004 -0.00033 0.00038 0.00005 2.09010 A18 2.11254 0.00002 -0.00001 0.00001 0.00001 2.11254 A19 2.11176 -0.00000 -0.00003 0.00007 0.00004 2.11180 A20 2.08910 -0.00000 0.00010 -0.00009 0.00001 2.08911 A21 2.08233 0.00000 -0.00007 0.00002 -0.00005 2.08228 A22 2.10587 0.00004 -0.00016 0.00018 0.00002 2.10590 A23 2.07930 -0.00003 0.00015 -0.00011 0.00004 2.07934 A24 2.09801 -0.00001 0.00002 -0.00008 -0.00006 2.09795 A25 2.26618 0.00013 -0.00194 0.00221 0.00025 2.26643 A26 2.01125 -0.00004 0.00040 -0.00040 -0.00002 2.01123 A27 2.00560 -0.00009 0.00168 -0.00187 -0.00021 2.00539 A28 1.99705 0.00014 -0.00123 0.00198 0.00075 1.99780 A29 2.16058 0.00010 0.00070 -0.00043 0.00027 2.16085 A30 2.12530 -0.00024 0.00055 -0.00154 -0.00099 2.12430 A31 1.90087 -0.00008 0.00045 -0.00088 -0.00043 1.90044 A32 1.97418 0.00017 0.00075 0.00113 0.00188 1.97606 A33 1.89725 0.00003 -0.00178 0.00080 -0.00098 1.89627 A34 1.91189 -0.00003 -0.00012 -0.00008 -0.00020 1.91169 A35 1.88744 -0.00005 0.00022 -0.00091 -0.00069 1.88675 A36 1.89032 -0.00004 0.00045 -0.00014 0.00031 1.89063 D1 -3.13789 -0.00001 -0.02086 0.00482 -0.01603 3.12926 D2 0.00272 -0.00001 -0.02243 0.00503 -0.01740 -0.01468 D3 -1.04943 0.00001 -0.02052 0.00512 -0.01539 -1.06482 D4 2.09118 0.00000 -0.02209 0.00533 -0.01676 2.07443 D5 1.05758 0.00002 -0.02073 0.00517 -0.01557 1.04202 D6 -2.08499 0.00002 -0.02230 0.00537 -0.01693 -2.10192 D7 3.14036 0.00001 0.00018 0.00017 0.00035 3.14071 D8 -0.00335 -0.00000 0.00062 0.00025 0.00086 -0.00248 D9 -0.00027 0.00001 0.00173 -0.00003 0.00171 0.00144 D10 3.13921 -0.00000 0.00217 0.00004 0.00222 3.14143 D11 -3.14001 0.00000 0.00161 -0.00060 0.00100 -3.13901 D12 -0.00001 0.00001 0.00088 0.00035 0.00124 0.00122 D13 0.00063 -0.00000 0.00009 -0.00041 -0.00032 0.00031 D14 3.14063 0.00001 -0.00064 0.00055 -0.00009 3.14054 D15 -0.00072 -0.00001 -0.00266 0.00078 -0.00188 -0.00261 D16 -3.14080 -0.00003 -0.00143 -0.00060 -0.00203 3.14036 D17 -3.14009 0.00000 -0.00313 0.00070 -0.00242 3.14067 D18 0.00302 -0.00001 -0.00189 -0.00067 -0.00257 0.00045 D19 3.08314 -0.00000 0.00033 -0.00144 -0.00111 3.08203 D20 -0.03817 0.00004 -0.00584 0.00271 -0.00313 -0.04130 D21 -0.06063 -0.00001 0.00079 -0.00137 -0.00058 -0.06121 D22 3.10125 0.00003 -0.00539 0.00278 -0.00260 3.09865 D23 0.00135 -0.00000 0.00172 -0.00109 0.00064 0.00199 D24 3.14155 0.00000 0.00031 -0.00000 0.00030 -3.14133 D25 3.14142 0.00002 0.00049 0.00030 0.00078 -3.14098 D26 -0.00157 0.00002 -0.00093 0.00138 0.00045 -0.00112 D27 -0.00100 0.00001 0.00012 0.00065 0.00077 -0.00022 D28 3.13989 0.00002 -0.00150 0.00177 0.00027 3.14016 D29 -3.14118 0.00001 0.00156 -0.00045 0.00111 -3.14007 D30 -0.00029 0.00001 -0.00006 0.00067 0.00061 0.00032 D31 0.00000 -0.00001 -0.00103 0.00010 -0.00093 -0.00093 D32 -3.13998 -0.00002 -0.00030 -0.00087 -0.00116 -3.14115 D33 -3.14088 -0.00002 0.00059 -0.00102 -0.00043 -3.14131 D34 0.00231 -0.00003 0.00132 -0.00198 -0.00066 0.00165 D35 -3.08429 -0.00008 0.00366 -0.00434 -0.00069 -3.08497 D36 0.03321 -0.00006 0.00428 -0.00399 0.00028 0.03349 D37 0.03707 -0.00012 0.00980 -0.00847 0.00133 0.03840 D38 -3.12862 -0.00010 0.01041 -0.00812 0.00230 -3.12632 D39 -2.56299 0.00005 0.01594 0.00655 0.02248 -2.54051 D40 -0.43278 0.00006 0.01660 0.00657 0.02318 -0.40960 D41 1.66746 0.00014 0.01642 0.00768 0.02410 1.69157 D42 0.60216 0.00003 0.01533 0.00619 0.02152 0.62368 D43 2.73237 0.00004 0.01600 0.00621 0.02221 2.75458 D44 -1.45057 0.00012 0.01582 0.00732 0.02314 -1.42744 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.039121 0.001800 NO RMS Displacement 0.009076 0.001200 NO Predicted change in Energy=-6.167671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064152 -0.025938 0.017119 2 6 0 0.039697 -0.012179 1.524459 3 6 0 1.229478 -0.037831 2.284441 4 6 0 1.164219 -0.022859 3.680746 5 6 0 -0.063953 0.020285 4.331744 6 6 0 -1.225130 0.045951 3.580991 7 6 0 -1.180000 0.029547 2.194672 8 1 0 -2.096567 0.050417 1.619889 9 35 0 -2.933067 0.103346 4.467604 10 1 0 -0.098371 0.031637 5.412647 11 1 0 2.076144 -0.043762 4.254308 12 7 0 2.449804 -0.080127 1.581228 13 6 0 3.736849 -0.048985 2.052355 14 6 0 4.798838 -0.036808 0.974180 15 1 0 5.663169 -0.598224 1.324561 16 1 0 4.454319 -0.451774 0.026870 17 1 0 5.111542 0.996499 0.803268 18 8 0 4.026551 -0.008428 3.242443 19 1 0 2.366176 -0.126227 0.577846 20 1 0 -0.948698 -0.014528 -0.382820 21 1 0 0.587378 0.846106 -0.387670 22 1 0 0.559265 -0.920322 -0.373914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507601 0.000000 3 C 2.549289 1.412024 0.000000 4 C 3.825222 2.431921 1.397909 0.000000 5 C 4.316774 2.809386 2.422352 1.390707 0.000000 6 C 3.790593 2.415055 2.777258 2.392420 1.382976 7 C 2.508532 1.392332 2.412091 2.776063 2.410959 8 H 2.691358 2.139311 3.392934 3.858139 3.389188 9 Br 5.367201 4.184826 4.702437 4.174066 2.873530 10 H 5.398282 3.890885 3.399070 2.143964 1.081510 11 H 4.690650 3.405905 2.144121 1.077505 2.142455 12 N 2.853192 2.411732 1.409075 2.462516 3.727518 13 C 4.198978 3.734831 2.518114 3.044793 4.432438 14 C 4.830458 4.790911 3.802251 4.531682 5.909588 15 H 5.778054 5.657459 4.570889 5.111086 6.498125 16 H 4.410782 4.682404 3.958229 4.935538 6.258559 17 H 5.209563 5.221222 4.281837 4.990023 6.339470 18 O 5.109171 4.341254 2.956729 2.895732 4.233158 19 H 2.371452 2.514276 2.052404 3.329170 4.474230 20 H 1.089012 2.148173 3.443731 4.580072 4.796989 21 H 1.094568 2.166297 2.886835 4.199983 4.835192 22 H 1.094516 2.167601 2.880075 4.196627 4.839046 6 7 8 9 10 6 C 0.000000 7 C 1.387150 0.000000 8 H 2.146007 1.082085 0.000000 9 Br 1.925208 2.871394 2.968503 0.000000 10 H 2.150524 3.394891 4.286975 2.988938 0.000000 11 H 3.370433 3.853564 4.935642 5.015908 2.464944 12 N 4.185700 3.682909 4.548409 6.110656 4.602766 13 C 5.192974 4.919535 5.850270 7.095380 5.099703 14 C 6.564335 6.102500 6.926121 8.485635 6.609638 15 H 7.277025 6.926771 7.792398 9.179662 7.092567 16 H 6.718307 6.056120 6.760475 8.637230 7.068753 17 H 6.983745 6.515712 7.315653 8.884864 7.022857 18 O 5.262863 5.311068 6.334724 7.067517 4.661156 19 H 4.684655 3.900481 4.586189 6.577605 5.429015 20 H 3.973899 2.588226 2.309256 5.241968 5.857698 21 H 4.435730 3.234020 3.444848 6.043087 5.897227 22 H 4.445112 3.244215 3.459918 6.056779 5.901102 11 12 13 14 15 11 H 0.000000 12 N 2.699315 0.000000 13 C 2.758001 1.370918 0.000000 14 C 4.262904 2.426591 1.513416 0.000000 15 H 4.664503 3.264969 2.131210 1.088588 0.000000 16 H 4.867589 2.563637 2.186227 1.090085 1.779541 17 H 4.712267 2.974760 2.131439 1.093032 1.766120 18 O 2.197546 2.291486 1.225513 2.396298 2.589333 19 H 3.688806 1.007916 2.014668 2.466358 3.413287 20 H 5.536559 3.925762 5.280683 5.905600 6.853659 21 H 4.955427 2.864105 4.083390 4.513376 5.548106 22 H 4.948709 2.846514 4.091827 4.535629 5.388729 16 17 18 19 20 16 H 0.000000 17 H 1.769811 0.000000 18 O 3.274057 2.852482 0.000000 19 H 2.184010 2.974620 3.141783 0.000000 20 H 5.436141 6.257435 6.155947 3.453078 0.000000 21 H 4.099948 4.680706 5.073052 2.245389 1.760751 22 H 3.943553 5.077714 5.092314 2.191200 1.759118 21 22 21 H 0.000000 22 H 1.766705 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.051992 2.680723 0.001251 2 6 0 0.443023 1.301635 -0.010367 3 6 0 1.243871 0.138874 -0.031371 4 6 0 0.640473 -1.122069 -0.040526 5 6 0 -0.744781 -1.244249 -0.026010 6 6 0 -1.522870 -0.101119 -0.004730 7 6 0 -0.941869 1.158472 0.002535 8 1 0 -1.562990 2.044374 0.019647 9 35 0 -3.441932 -0.253787 0.013165 10 1 0 -1.197046 -2.226628 -0.033101 11 1 0 1.257794 -2.005040 -0.057718 12 7 0 2.642185 0.312196 -0.044287 13 6 0 3.643824 -0.622883 -0.002306 14 6 0 5.041033 -0.043084 0.043166 15 1 0 5.712019 -0.696739 -0.511394 16 1 0 5.100318 0.967581 -0.360973 17 1 0 5.375044 -0.017297 1.083594 18 8 0 3.447059 -1.832238 0.022689 19 1 0 2.956264 1.269437 -0.074934 20 1 0 0.274382 3.443126 0.004607 21 1 0 1.674055 2.841583 0.887390 22 1 0 1.677818 2.856894 -0.879244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8793696 0.2701089 0.2368912 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1530925323 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.33D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.51D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000168 0.000012 -0.000019 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10875648. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 953 366. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1548 94. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -3053.27943251 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002124 0.000040502 -0.000023139 2 6 0.000262028 -0.000014221 -0.000050150 3 6 -0.000184666 0.000030920 0.000002953 4 6 0.000038159 0.000058014 -0.000071626 5 6 -0.000014137 -0.000058475 0.000072052 6 6 0.000003536 -0.000030227 -0.000057261 7 6 -0.000041561 -0.000018977 0.000104366 8 1 0.000004417 -0.000030456 -0.000006388 9 35 -0.000008428 0.000024296 0.000014952 10 1 -0.000001567 0.000007340 -0.000000135 11 1 0.000016918 0.000005994 -0.000002399 12 7 0.000264451 -0.000269790 0.000234151 13 6 -0.000543305 -0.000164617 -0.000413506 14 6 -0.000131332 -0.000016223 -0.000109240 15 1 0.000043871 -0.000057316 0.000005685 16 1 0.000046763 0.000062316 -0.000006642 17 1 0.000146789 -0.000014046 0.000049907 18 8 0.000112559 0.000245473 0.000254016 19 1 0.000014728 0.000229892 -0.000007591 20 1 -0.000001957 0.000049241 0.000048285 21 1 0.000010453 -0.000056903 -0.000021452 22 1 -0.000035598 -0.000022736 -0.000016837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543305 RMS 0.000129327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367608 RMS 0.000070157 Search for a local minimum. Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 8 DE= -7.48D-06 DEPred=-6.17D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.93D-02 DXNew= 6.3467D-01 2.0775D-01 Trust test= 1.21D+00 RLast= 6.93D-02 DXMaxT set to 3.77D-01 ITU= 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00092 0.00832 0.01421 0.01527 0.01791 Eigenvalues --- 0.01921 0.02070 0.02085 0.02202 0.02213 Eigenvalues --- 0.02250 0.02258 0.02274 0.02465 0.03916 Eigenvalues --- 0.07041 0.07092 0.07194 0.07530 0.15327 Eigenvalues --- 0.15910 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16077 0.16151 0.16294 0.16405 0.17148 Eigenvalues --- 0.21659 0.22424 0.23530 0.24114 0.24792 Eigenvalues --- 0.25000 0.25325 0.27421 0.31816 0.32949 Eigenvalues --- 0.34313 0.34520 0.34550 0.34899 0.34989 Eigenvalues --- 0.35121 0.35309 0.35742 0.35858 0.38434 Eigenvalues --- 0.42320 0.42703 0.45003 0.45592 0.46929 Eigenvalues --- 0.47134 0.47763 0.49287 0.58534 0.89329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.48444135D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.24071 -2.00000 0.81444 -0.05515 Iteration 1 RMS(Cart)= 0.01511262 RMS(Int)= 0.00028941 Iteration 2 RMS(Cart)= 0.00030034 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84895 0.00002 -0.00001 0.00008 0.00007 2.84902 R2 2.05794 -0.00002 -0.00001 -0.00005 -0.00006 2.05788 R3 2.06843 -0.00003 -0.00006 0.00005 -0.00001 2.06842 R4 2.06834 0.00001 -0.00002 -0.00007 -0.00009 2.06825 R5 2.66834 -0.00015 -0.00046 0.00038 -0.00008 2.66826 R6 2.63113 0.00008 0.00009 -0.00003 0.00006 2.63119 R7 2.64167 -0.00003 -0.00006 -0.00014 -0.00020 2.64146 R8 2.66277 -0.00005 -0.00008 0.00025 0.00016 2.66293 R9 2.62806 0.00003 0.00007 0.00004 0.00011 2.62816 R10 2.03619 0.00001 -0.00002 0.00002 -0.00000 2.03619 R11 2.61345 0.00000 0.00004 -0.00003 0.00001 2.61346 R12 2.04376 -0.00000 -0.00001 -0.00003 -0.00004 2.04372 R13 2.62133 -0.00003 -0.00000 -0.00006 -0.00006 2.62128 R14 3.63812 0.00002 0.00008 0.00002 0.00010 3.63821 R15 2.04484 0.00000 -0.00001 0.00001 0.00001 2.04485 R16 2.59066 -0.00037 -0.00043 -0.00016 -0.00059 2.59007 R17 1.90468 -0.00001 0.00017 -0.00024 -0.00007 1.90461 R18 2.85994 0.00011 -0.00026 -0.00012 -0.00038 2.85956 R19 2.31588 0.00028 0.00029 0.00037 0.00066 2.31655 R20 2.05713 0.00007 0.00010 0.00040 0.00050 2.05763 R21 2.05996 -0.00004 -0.00005 -0.00021 -0.00026 2.05970 R22 2.06553 0.00002 0.00003 -0.00015 -0.00012 2.06541 A1 1.93051 -0.00008 -0.00028 -0.00003 -0.00030 1.93021 A2 1.95006 0.00006 0.00010 -0.00070 -0.00060 1.94946 A3 1.95196 0.00003 0.00009 0.00076 0.00085 1.95281 A4 1.87594 -0.00000 0.00020 0.00072 0.00092 1.87685 A5 1.87347 0.00002 0.00002 -0.00081 -0.00079 1.87268 A6 1.87828 -0.00003 -0.00012 0.00005 -0.00007 1.87821 A7 2.12268 0.00013 0.00009 0.00051 0.00061 2.12329 A8 2.08951 -0.00006 0.00011 -0.00041 -0.00030 2.08921 A9 2.07099 -0.00007 -0.00021 -0.00011 -0.00032 2.07068 A10 2.09217 0.00007 0.00026 0.00001 0.00027 2.09244 A11 2.05068 -0.00001 -0.00042 0.00058 0.00016 2.05084 A12 2.14033 -0.00006 0.00015 -0.00058 -0.00043 2.13990 A13 2.10497 0.00001 0.00001 0.00003 0.00004 2.10501 A14 2.08516 -0.00002 0.00000 0.00017 0.00017 2.08533 A15 2.09306 0.00000 -0.00001 -0.00020 -0.00021 2.09285 A16 2.08054 -0.00005 -0.00020 -0.00004 -0.00024 2.08030 A17 2.09010 0.00003 0.00014 0.00004 0.00018 2.09027 A18 2.11254 0.00002 0.00006 0.00001 0.00007 2.11261 A19 2.11180 -0.00000 0.00003 0.00009 0.00012 2.11191 A20 2.08911 -0.00000 -0.00002 -0.00001 -0.00003 2.08908 A21 2.08228 0.00001 -0.00000 -0.00008 -0.00008 2.08219 A22 2.10590 0.00004 0.00010 0.00002 0.00012 2.10602 A23 2.07934 -0.00003 -0.00012 0.00006 -0.00005 2.07928 A24 2.09795 -0.00001 0.00001 -0.00008 -0.00007 2.09788 A25 2.26643 -0.00000 0.00014 0.00010 0.00024 2.26667 A26 2.01123 0.00002 -0.00000 0.00005 0.00005 2.01128 A27 2.00539 -0.00002 -0.00018 -0.00015 -0.00032 2.00508 A28 1.99780 0.00016 0.00020 0.00156 0.00176 1.99956 A29 2.16085 -0.00002 0.00035 -0.00003 0.00033 2.16118 A30 2.12430 -0.00014 -0.00055 -0.00150 -0.00205 2.12225 A31 1.90044 -0.00005 -0.00061 -0.00054 -0.00115 1.89929 A32 1.97606 0.00009 0.00044 0.00260 0.00304 1.97910 A33 1.89627 0.00008 0.00022 -0.00101 -0.00079 1.89548 A34 1.91169 -0.00003 0.00006 -0.00054 -0.00048 1.91120 A35 1.88675 -0.00008 -0.00034 -0.00143 -0.00178 1.88497 A36 1.89063 -0.00003 0.00020 0.00075 0.00095 1.89158 D1 3.12926 0.00004 0.00193 -0.01447 -0.01254 3.11673 D2 -0.01468 0.00004 0.00221 -0.01604 -0.01384 -0.02852 D3 -1.06482 0.00002 0.00206 -0.01404 -0.01198 -1.07680 D4 2.07443 0.00003 0.00233 -0.01561 -0.01328 2.06114 D5 1.04202 0.00005 0.00203 -0.01393 -0.01190 1.03012 D6 -2.10192 0.00006 0.00230 -0.01550 -0.01320 -2.11512 D7 3.14071 0.00000 0.00051 -0.00007 0.00044 3.14115 D8 -0.00248 -0.00001 -0.00051 0.00074 0.00024 -0.00224 D9 0.00144 -0.00000 0.00024 0.00149 0.00173 0.00317 D10 3.14143 -0.00001 -0.00077 0.00230 0.00153 -3.14023 D11 -3.13901 -0.00001 -0.00012 0.00104 0.00092 -3.13809 D12 0.00122 0.00000 0.00001 0.00154 0.00155 0.00277 D13 0.00031 -0.00000 0.00015 -0.00049 -0.00034 -0.00003 D14 3.14054 0.00001 0.00027 0.00002 0.00029 3.14083 D15 -0.00261 0.00001 -0.00034 -0.00145 -0.00180 -0.00441 D16 3.14036 0.00000 -0.00042 -0.00168 -0.00210 3.13826 D17 3.14067 0.00002 0.00072 -0.00231 -0.00159 3.13908 D18 0.00045 0.00001 0.00065 -0.00253 -0.00189 -0.00144 D19 3.08203 -0.00000 0.00030 -0.00155 -0.00125 3.08078 D20 -0.04130 0.00007 0.00228 -0.00176 0.00052 -0.04078 D21 -0.06121 -0.00001 -0.00074 -0.00072 -0.00146 -0.06267 D22 3.09865 0.00006 0.00124 -0.00093 0.00031 3.09896 D23 0.00199 -0.00001 0.00006 0.00038 0.00044 0.00243 D24 -3.14133 0.00000 0.00021 0.00017 0.00038 -3.14095 D25 -3.14098 -0.00000 0.00014 0.00060 0.00074 -3.14024 D26 -0.00112 0.00001 0.00029 0.00040 0.00068 -0.00043 D27 -0.00022 0.00001 0.00033 0.00065 0.00098 0.00076 D28 3.14016 0.00002 0.00039 0.00063 0.00102 3.14119 D29 -3.14007 -0.00001 0.00018 0.00086 0.00104 -3.13903 D30 0.00032 0.00001 0.00023 0.00085 0.00108 0.00140 D31 -0.00093 0.00000 -0.00044 -0.00059 -0.00103 -0.00196 D32 -3.14115 -0.00001 -0.00056 -0.00110 -0.00166 3.14037 D33 -3.14131 -0.00002 -0.00049 -0.00058 -0.00107 3.14080 D34 0.00165 -0.00003 -0.00062 -0.00108 -0.00171 -0.00006 D35 -3.08497 -0.00006 -0.00220 -0.00230 -0.00450 -3.08947 D36 0.03349 -0.00008 -0.00166 -0.00110 -0.00277 0.03073 D37 0.03840 -0.00013 -0.00418 -0.00209 -0.00626 0.03214 D38 -3.12632 -0.00015 -0.00364 -0.00089 -0.00453 -3.13085 D39 -2.54051 0.00004 0.00718 0.03852 0.04570 -2.49481 D40 -0.40960 0.00003 0.00711 0.03918 0.04629 -0.36331 D41 1.69157 0.00011 0.00781 0.04110 0.04891 1.74047 D42 0.62368 0.00005 0.00664 0.03733 0.04398 0.66765 D43 2.75458 0.00005 0.00658 0.03799 0.04457 2.79915 D44 -1.42744 0.00013 0.00727 0.03991 0.04719 -1.38025 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.069731 0.001800 NO RMS Displacement 0.015116 0.001200 NO Predicted change in Energy=-6.292694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062217 -0.029951 0.016712 2 6 0 0.038993 -0.014530 1.524090 3 6 0 1.228951 -0.037400 2.283811 4 6 0 1.164348 -0.021481 3.680029 5 6 0 -0.063546 0.022052 4.331646 6 6 0 -1.224943 0.046619 3.581185 7 6 0 -1.180394 0.027577 2.194912 8 1 0 -2.097283 0.046064 1.620554 9 35 0 -2.932613 0.106247 4.468273 10 1 0 -0.097594 0.034500 5.412526 11 1 0 2.076434 -0.042229 4.253337 12 7 0 2.449379 -0.078245 1.580517 13 6 0 3.736213 -0.043133 2.051032 14 6 0 4.799699 -0.036779 0.974568 15 1 0 5.644834 -0.634579 1.312177 16 1 0 4.446659 -0.414874 0.015197 17 1 0 5.147042 0.989904 0.833658 18 8 0 4.026651 0.003351 3.241085 19 1 0 2.365828 -0.124965 0.577195 20 1 0 -0.951165 -0.033387 -0.381949 21 1 0 0.573279 0.848794 -0.389108 22 1 0 0.568809 -0.917757 -0.374480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507637 0.000000 3 C 2.549718 1.411983 0.000000 4 C 3.825527 2.431983 1.397802 0.000000 5 C 4.317080 2.809666 2.422336 1.390764 0.000000 6 C 3.790529 2.415142 2.777019 2.392304 1.382982 7 C 2.508375 1.392365 2.411860 2.775931 2.411019 8 H 2.691009 2.139312 3.392744 3.858010 3.389202 9 Br 5.366932 4.184883 4.702247 4.174055 2.873553 10 H 5.398565 3.891143 3.399081 2.144103 1.081487 11 H 4.691079 3.405983 2.144128 1.077504 2.142377 12 N 2.854184 2.411888 1.409162 2.462210 3.727407 13 C 4.199629 3.734692 2.518052 3.044436 4.432112 14 C 4.833351 4.792368 3.803204 4.531615 5.909703 15 H 5.762761 5.644007 4.560780 5.104641 6.491067 16 H 4.401307 4.675955 3.955090 4.935516 6.258162 17 H 5.250043 5.251452 4.302294 4.998658 6.350031 18 O 5.110228 4.341636 2.957222 2.895871 4.233129 19 H 2.372719 2.514551 2.052485 3.328940 4.474302 20 H 1.088983 2.147965 3.443718 4.579869 4.796762 21 H 1.094563 2.165899 2.891322 4.202929 4.834726 22 H 1.094471 2.168200 2.877034 4.194880 4.840531 6 7 8 9 10 6 C 0.000000 7 C 1.387119 0.000000 8 H 2.145939 1.082088 0.000000 9 Br 1.925258 2.871347 2.968317 0.000000 10 H 2.150551 3.394929 4.286950 2.988995 0.000000 11 H 3.370278 3.853429 4.935510 5.015855 2.464956 12 N 4.185559 3.682924 4.548538 6.110566 4.602617 13 C 5.192542 4.919220 5.850038 7.094971 5.099387 14 C 6.564885 6.103679 6.927664 8.486171 6.609390 15 H 7.266791 6.913856 7.778094 9.169644 7.087736 16 H 6.715379 6.050673 6.753726 8.634530 7.069889 17 H 7.002919 6.543358 7.347808 8.903489 7.027449 18 O 5.262773 5.311156 6.334865 7.067385 4.661065 19 H 4.684766 3.900765 4.586634 6.577798 5.429024 20 H 3.973385 2.587755 2.308662 5.241211 5.857400 21 H 4.431739 3.229075 3.437298 6.036291 5.896788 22 H 4.449140 3.248868 3.466577 6.063069 5.902570 11 12 13 14 15 11 H 0.000000 12 N 2.698954 0.000000 13 C 2.757719 1.370606 0.000000 14 C 4.262221 2.427529 1.513215 0.000000 15 H 4.662057 3.254603 2.130387 1.088851 0.000000 16 H 4.870181 2.559819 2.188047 1.089948 1.779339 17 H 4.710429 2.996018 2.130635 1.092969 1.765141 18 O 2.197744 2.291709 1.225863 2.395060 2.597336 19 H 3.688443 1.007878 2.014162 2.467673 3.398791 20 H 5.536453 3.926447 5.281194 5.908687 6.836570 21 H 4.960413 2.873774 4.093162 4.528408 5.551165 22 H 4.945319 2.839602 4.084180 4.527305 5.356401 16 17 18 19 20 16 H 0.000000 17 H 1.770259 0.000000 18 O 3.279889 2.832714 0.000000 19 H 2.174798 3.007300 3.141832 0.000000 20 H 5.425842 6.301821 6.156815 3.454097 0.000000 21 H 4.094312 4.736494 5.081225 2.257251 1.761313 22 H 3.929690 5.104800 5.086986 2.182541 1.758546 21 22 21 H 0.000000 22 H 1.766617 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.050713 2.681776 0.002322 2 6 0 0.442701 1.302245 -0.011146 3 6 0 1.243647 0.139606 -0.032454 4 6 0 0.640750 -1.121440 -0.043871 5 6 0 -0.744506 -1.244211 -0.029167 6 6 0 -1.522782 -0.101238 -0.005956 7 6 0 -0.942162 1.158492 0.001882 8 1 0 -1.563614 2.044168 0.018955 9 35 0 -3.441839 -0.254343 0.013942 10 1 0 -1.196537 -2.226663 -0.037667 11 1 0 1.258231 -2.004251 -0.063250 12 7 0 2.642074 0.312847 -0.043590 13 6 0 3.643594 -0.621835 -0.000150 14 6 0 5.041691 -0.044373 0.040868 15 1 0 5.700570 -0.676967 -0.551836 16 1 0 5.097148 0.981307 -0.323674 17 1 0 5.396161 -0.062354 1.074604 18 8 0 3.447292 -1.831559 0.027658 19 1 0 2.956300 1.270057 -0.072399 20 1 0 0.272481 3.443451 -0.007146 21 1 0 1.661935 2.845878 0.895376 22 1 0 1.686981 2.855772 -0.871036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8788402 0.2701018 0.2368789 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1310621149 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.34D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.49D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000380 -0.000012 -0.000043 Ang= -0.04 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10887075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1457 136. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1549 95. Error on total polarization charges = 0.01951 SCF Done: E(RB3LYP) = -3053.27944876 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044710 -0.000009150 0.000017536 2 6 0.000216888 0.000021140 -0.000010910 3 6 -0.000094852 0.000057635 -0.000037676 4 6 -0.000043574 0.000026830 0.000058294 5 6 0.000010355 -0.000068928 -0.000006983 6 6 -0.000021285 -0.000023401 -0.000019045 7 6 -0.000053150 -0.000085197 0.000076908 8 1 0.000008636 0.000001933 -0.000005045 9 35 0.000006261 0.000003513 0.000009140 10 1 0.000004913 0.000010444 0.000009477 11 1 0.000041202 0.000065203 -0.000027208 12 7 0.000231529 -0.000243597 0.000104308 13 6 -0.000376685 -0.000160953 -0.000001969 14 6 -0.000019930 0.000101122 -0.000167669 15 1 0.000045229 -0.000072895 -0.000033504 16 1 0.000006015 0.000024030 0.000016503 17 1 0.000109142 -0.000035692 0.000059851 18 8 -0.000062509 0.000193514 -0.000031780 19 1 -0.000023307 0.000156976 -0.000003567 20 1 -0.000011831 0.000141288 0.000025018 21 1 0.000003170 -0.000055464 -0.000061568 22 1 -0.000020926 -0.000048351 0.000029888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376685 RMS 0.000091660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321967 RMS 0.000059238 Search for a local minimum. Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 8 9 DE= -1.62D-05 DEPred=-6.29D-06 R= 2.58D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 6.3467D-01 3.5384D-01 Trust test= 2.58D+00 RLast= 1.18D-01 DXMaxT set to 3.77D-01 ITU= 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00037 0.00752 0.01405 0.01534 0.01686 Eigenvalues --- 0.01901 0.01998 0.02110 0.02204 0.02220 Eigenvalues --- 0.02256 0.02262 0.02314 0.02578 0.03859 Eigenvalues --- 0.06993 0.07095 0.07257 0.07547 0.15593 Eigenvalues --- 0.15987 0.16000 0.16000 0.16004 0.16026 Eigenvalues --- 0.16137 0.16264 0.16315 0.16827 0.17155 Eigenvalues --- 0.22271 0.22440 0.23553 0.24075 0.24802 Eigenvalues --- 0.25002 0.25308 0.27798 0.31827 0.33294 Eigenvalues --- 0.34322 0.34520 0.34557 0.34908 0.34990 Eigenvalues --- 0.35119 0.35292 0.35742 0.35864 0.38433 Eigenvalues --- 0.42322 0.42781 0.45031 0.45624 0.46956 Eigenvalues --- 0.47061 0.47815 0.49452 0.57209 0.91260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-3.67013632D-05. 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: 2.26502 -2.00000 0.73498 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03878491 RMS(Int)= 0.00202970 Iteration 2 RMS(Cart)= 0.00210666 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84902 -0.00000 0.00008 0.00000 0.00008 2.84910 R2 2.05788 -0.00000 -0.00004 -0.00004 -0.00008 2.05779 R3 2.06842 -0.00002 -0.00008 0.00010 0.00002 2.06844 R4 2.06825 0.00002 -0.00006 -0.00002 -0.00009 2.06816 R5 2.66826 -0.00018 -0.00021 -0.00024 -0.00045 2.66781 R6 2.63119 0.00008 0.00017 0.00006 0.00023 2.63142 R7 2.64146 0.00002 -0.00015 -0.00013 -0.00028 2.64118 R8 2.66293 -0.00006 0.00015 0.00013 0.00028 2.66321 R9 2.62816 -0.00001 0.00008 -0.00000 0.00008 2.62825 R10 2.03619 0.00002 0.00000 0.00003 0.00003 2.03622 R11 2.61346 0.00001 0.00006 0.00001 0.00007 2.61353 R12 2.04372 0.00001 -0.00004 -0.00002 -0.00006 2.04366 R13 2.62128 -0.00001 -0.00012 -0.00001 -0.00013 2.62115 R14 3.63821 -0.00000 0.00009 -0.00000 0.00009 3.63830 R15 2.04485 -0.00000 0.00002 -0.00004 -0.00002 2.04483 R16 2.59007 -0.00032 -0.00090 -0.00077 -0.00167 2.58840 R17 1.90461 -0.00000 -0.00006 -0.00017 -0.00023 1.90438 R18 2.85956 0.00018 -0.00020 -0.00005 -0.00024 2.85932 R19 2.31655 -0.00004 0.00068 0.00046 0.00114 2.31769 R20 2.05763 0.00007 0.00049 0.00086 0.00136 2.05899 R21 2.05970 -0.00003 -0.00026 -0.00037 -0.00063 2.05907 R22 2.06541 -0.00001 -0.00010 -0.00040 -0.00049 2.06492 A1 1.93021 -0.00005 -0.00048 -0.00006 -0.00054 1.92967 A2 1.94946 0.00011 -0.00011 -0.00051 -0.00062 1.94884 A3 1.95281 -0.00005 0.00062 0.00047 0.00109 1.95390 A4 1.87685 -0.00006 0.00050 0.00051 0.00101 1.87786 A5 1.87268 0.00007 -0.00043 -0.00039 -0.00083 1.87186 A6 1.87821 -0.00002 -0.00009 -0.00002 -0.00011 1.87810 A7 2.12329 0.00002 0.00081 0.00013 0.00093 2.12422 A8 2.08921 0.00000 -0.00045 0.00007 -0.00038 2.08883 A9 2.07068 -0.00002 -0.00036 -0.00020 -0.00056 2.07012 A10 2.09244 0.00005 0.00032 0.00031 0.00064 2.09308 A11 2.05084 -0.00007 0.00019 -0.00034 -0.00014 2.05070 A12 2.13990 0.00002 -0.00052 0.00002 -0.00050 2.13940 A13 2.10501 -0.00000 0.00003 -0.00011 -0.00008 2.10493 A14 2.08533 -0.00004 0.00003 0.00002 0.00004 2.08537 A15 2.09285 0.00004 -0.00006 0.00009 0.00004 2.09289 A16 2.08030 -0.00002 -0.00026 -0.00010 -0.00036 2.07994 A17 2.09027 0.00001 0.00018 0.00006 0.00024 2.09051 A18 2.11261 0.00001 0.00008 0.00004 0.00012 2.11273 A19 2.11191 -0.00002 0.00012 0.00009 0.00021 2.11212 A20 2.08908 -0.00000 -0.00005 -0.00004 -0.00009 2.08899 A21 2.08219 0.00002 -0.00007 -0.00005 -0.00012 2.08208 A22 2.10602 0.00001 0.00014 0.00000 0.00015 2.10617 A23 2.07928 -0.00002 -0.00010 -0.00001 -0.00011 2.07918 A24 2.09788 0.00001 -0.00005 0.00001 -0.00004 2.09784 A25 2.26667 -0.00008 0.00012 -0.00018 -0.00007 2.26660 A26 2.01128 0.00002 0.00008 -0.00026 -0.00018 2.01110 A27 2.00508 0.00006 -0.00025 0.00041 0.00016 2.00523 A28 1.99956 0.00010 0.00167 0.00225 0.00393 2.00348 A29 2.16118 -0.00011 0.00022 0.00018 0.00040 2.16158 A30 2.12225 0.00001 -0.00186 -0.00239 -0.00425 2.11800 A31 1.89929 0.00002 -0.00114 -0.00117 -0.00231 1.89698 A32 1.97910 -0.00000 0.00246 0.00433 0.00679 1.98589 A33 1.89548 0.00006 -0.00028 -0.00162 -0.00191 1.89356 A34 1.91120 -0.00003 -0.00046 -0.00132 -0.00178 1.90942 A35 1.88497 -0.00006 -0.00175 -0.00258 -0.00434 1.88063 A36 1.89158 0.00002 0.00098 0.00205 0.00302 1.89460 D1 3.11673 0.00008 -0.00408 -0.01192 -0.01599 3.10073 D2 -0.02852 0.00009 -0.00472 -0.01266 -0.01738 -0.04589 D3 -1.07680 0.00004 -0.00384 -0.01165 -0.01549 -1.09229 D4 2.06114 0.00006 -0.00449 -0.01239 -0.01687 2.04427 D5 1.03012 0.00006 -0.00361 -0.01169 -0.01530 1.01482 D6 -2.11512 0.00008 -0.00425 -0.01243 -0.01669 -2.13181 D7 3.14115 -0.00001 0.00030 0.00026 0.00056 -3.14148 D8 -0.00224 -0.00001 -0.00033 0.00016 -0.00018 -0.00242 D9 0.00317 -0.00002 0.00093 0.00099 0.00193 0.00509 D10 -3.14023 -0.00003 0.00030 0.00089 0.00119 -3.13903 D11 -3.13809 -0.00002 0.00043 0.00050 0.00093 -3.13716 D12 0.00277 -0.00001 0.00105 0.00098 0.00203 0.00481 D13 -0.00003 -0.00000 -0.00019 -0.00022 -0.00041 -0.00044 D14 3.14083 0.00001 0.00043 0.00026 0.00069 3.14152 D15 -0.00441 0.00004 -0.00089 -0.00096 -0.00184 -0.00625 D16 3.13826 0.00004 -0.00116 -0.00089 -0.00206 3.13621 D17 3.13908 0.00004 -0.00023 -0.00085 -0.00107 3.13801 D18 -0.00144 0.00004 -0.00050 -0.00078 -0.00128 -0.00272 D19 3.08078 -0.00000 -0.00077 -0.00151 -0.00228 3.07849 D20 -0.04078 0.00005 0.00296 0.00011 0.00307 -0.03771 D21 -0.06267 -0.00000 -0.00142 -0.00162 -0.00304 -0.06571 D22 3.09896 0.00005 0.00231 0.00000 0.00231 3.10127 D23 0.00243 -0.00002 0.00008 0.00012 0.00020 0.00263 D24 -3.14095 -0.00001 0.00026 0.00006 0.00032 -3.14063 D25 -3.14024 -0.00003 0.00036 0.00006 0.00042 -3.13983 D26 -0.00043 -0.00001 0.00054 -0.00001 0.00053 0.00010 D27 0.00076 -0.00000 0.00067 0.00067 0.00135 0.00211 D28 3.14119 0.00001 0.00110 0.00054 0.00164 -3.14036 D29 -3.13903 -0.00002 0.00049 0.00074 0.00123 -3.13780 D30 0.00140 -0.00001 0.00092 0.00061 0.00152 0.00292 D31 -0.00196 0.00002 -0.00062 -0.00062 -0.00124 -0.00320 D32 3.14037 0.00001 -0.00125 -0.00111 -0.00236 3.13802 D33 3.14080 0.00000 -0.00104 -0.00050 -0.00154 3.13926 D34 -0.00006 -0.00001 -0.00167 -0.00098 -0.00265 -0.00271 D35 -3.08947 -0.00002 -0.00519 -0.00446 -0.00965 -3.09912 D36 0.03073 -0.00005 -0.00371 -0.00176 -0.00546 0.02526 D37 0.03214 -0.00007 -0.00890 -0.00608 -0.01499 0.01716 D38 -3.13085 -0.00010 -0.00742 -0.00338 -0.01080 3.14154 D39 -2.49481 0.00005 0.04128 0.07979 0.12108 -2.37373 D40 -0.36331 0.00002 0.04153 0.08017 0.12169 -0.24162 D41 1.74047 0.00008 0.04416 0.08443 0.12858 1.86905 D42 0.66765 0.00008 0.03982 0.07713 0.11695 0.78460 D43 2.79915 0.00005 0.04006 0.07750 0.11756 2.91671 D44 -1.38025 0.00011 0.04269 0.08176 0.12445 -1.25580 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.192415 0.001800 NO RMS Displacement 0.038812 0.001200 NO Predicted change in Energy=-1.877390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058632 -0.040786 0.016155 2 6 0 0.037542 -0.019937 1.523542 3 6 0 1.227786 -0.034814 2.282566 4 6 0 1.164732 -0.014722 3.678652 5 6 0 -0.062629 0.027396 4.331460 6 6 0 -1.224652 0.046098 3.581727 7 6 0 -1.181354 0.021006 2.195578 8 1 0 -2.098885 0.032746 1.622085 9 35 0 -2.931754 0.106436 4.469965 10 1 0 -0.095821 0.043428 5.412289 11 1 0 2.077508 -0.031317 4.251029 12 7 0 2.448034 -0.073157 1.578521 13 6 0 3.734140 -0.028384 2.047634 14 6 0 4.801330 -0.035579 0.975029 15 1 0 5.590653 -0.725254 1.272484 16 1 0 4.430996 -0.313053 -0.011441 17 1 0 5.238033 0.964203 0.913888 18 8 0 4.025621 0.032171 3.237423 19 1 0 2.363845 -0.121278 0.575440 20 1 0 -0.955286 -0.066386 -0.380204 21 1 0 0.551620 0.846565 -0.393307 22 1 0 0.581707 -0.919586 -0.373548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507678 0.000000 3 C 2.550211 1.411744 0.000000 4 C 3.825966 2.432095 1.397653 0.000000 5 C 4.317546 2.810103 2.422190 1.390808 0.000000 6 C 3.790471 2.415289 2.776475 2.392122 1.383020 7 C 2.508240 1.392486 2.411356 2.775771 2.411136 8 H 2.690594 2.139346 3.392276 3.857838 3.389259 9 Br 5.366610 4.184984 4.701748 4.173973 2.873553 10 H 5.399000 3.891549 3.399003 2.144265 1.081457 11 H 4.691493 3.405992 2.144035 1.077521 2.142453 12 N 2.855044 2.411706 1.409310 2.461875 3.727226 13 C 4.199574 3.733576 2.517350 3.043397 4.431076 14 C 4.838662 4.795289 3.805243 4.531541 5.909966 15 H 5.714027 5.603351 4.531179 5.087561 6.471740 16 H 4.380919 4.663103 3.949739 4.937030 6.258543 17 H 5.351833 5.327787 4.353550 5.019362 6.376082 18 O 5.110663 4.341069 2.957045 2.895094 4.232107 19 H 2.373454 2.514131 2.052410 3.328536 4.474099 20 H 1.088938 2.147582 3.443420 4.579460 4.796395 21 H 1.094572 2.165504 2.897296 4.206967 4.834435 22 H 1.094425 2.168970 2.873183 4.192734 4.842421 6 7 8 9 10 6 C 0.000000 7 C 1.387052 0.000000 8 H 2.145847 1.082079 0.000000 9 Br 1.925307 2.871242 2.968084 0.000000 10 H 2.150633 3.395013 4.286960 2.989057 0.000000 11 H 3.370196 3.853285 4.935353 5.015936 2.465253 12 N 4.185173 3.682673 4.548360 6.110222 4.602452 13 C 5.191205 4.917968 5.848847 7.093660 5.098496 14 C 6.566125 6.106182 6.930823 8.487363 6.608904 15 H 7.237124 6.875252 7.734712 9.140405 7.075651 16 H 6.710156 6.039950 6.739979 8.629545 7.073612 17 H 7.051707 6.613689 7.429637 8.951361 7.037999 18 O 5.261568 5.310193 6.333947 7.066098 4.660091 19 H 4.684344 3.900452 4.586408 6.577427 5.428829 20 H 3.972670 2.587160 2.307987 5.240270 5.856937 21 H 4.426825 3.222898 3.427722 6.027694 5.896537 22 H 4.454175 3.254767 3.474919 6.070976 5.904434 11 12 13 14 15 11 H 0.000000 12 N 2.698396 0.000000 13 C 2.756699 1.369723 0.000000 14 C 4.260446 2.429736 1.513086 0.000000 15 H 4.657839 3.224119 2.129113 1.089570 0.000000 16 H 4.877184 2.552972 2.192358 1.089615 1.778532 17 H 4.702817 3.049909 2.128920 1.092708 1.762725 18 O 2.196946 2.291687 1.226468 2.392643 2.623738 19 H 3.687822 1.007757 2.013379 2.471507 3.356031 20 H 5.536008 3.926733 5.280773 5.914071 6.783420 21 H 4.966776 2.886240 4.105139 4.550885 5.535099 22 H 4.940967 2.830228 4.073597 4.517227 5.276051 16 17 18 19 20 16 H 0.000000 17 H 1.771701 0.000000 18 O 3.292206 2.781625 0.000000 19 H 2.157387 3.090918 3.141846 0.000000 20 H 5.404522 6.410459 6.156814 3.454403 0.000000 21 H 4.066951 4.866730 5.090591 2.271421 1.761935 22 H 3.913569 5.185317 5.079910 2.171149 1.757937 21 22 21 H 0.000000 22 H 1.766517 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.048865 2.683400 0.005199 2 6 0 0.442241 1.303242 -0.011043 3 6 0 1.243162 0.140887 -0.032877 4 6 0 0.641236 -1.120423 -0.047563 5 6 0 -0.743989 -1.244117 -0.033399 6 6 0 -1.522608 -0.101385 -0.007694 7 6 0 -0.942651 1.158566 0.001557 8 1 0 -1.564591 2.043892 0.018376 9 35 0 -3.441628 -0.255289 0.014244 10 1 0 -1.195612 -2.226701 -0.044139 11 1 0 1.259322 -2.002779 -0.069253 12 7 0 2.641713 0.314460 -0.042082 13 6 0 3.642673 -0.619414 0.003741 14 6 0 5.043169 -0.047425 0.033197 15 1 0 5.667047 -0.615927 -0.655819 16 1 0 5.091279 1.010390 -0.223658 17 1 0 5.450634 -0.180001 1.038387 18 8 0 3.446807 -1.829656 0.038010 19 1 0 2.955564 1.271788 -0.066468 20 1 0 0.269894 3.443876 -0.020584 21 1 0 1.645846 2.851731 0.907067 22 1 0 1.698556 2.854902 -0.858661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8783824 0.2701052 0.2368756 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1269412341 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.35D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.42D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001044 -0.000058 -0.000052 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. Inv3: Mode=1 IEnd= 10841403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1257 553. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1134 728. Error on total polarization charges = 0.01953 SCF Done: E(RB3LYP) = -3053.27948101 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098775 -0.000062363 0.000061982 2 6 0.000017476 0.000061825 0.000060936 3 6 0.000092377 0.000040028 -0.000090171 4 6 -0.000145979 -0.000023021 0.000221715 5 6 0.000045780 -0.000058164 -0.000104472 6 6 -0.000051117 -0.000009651 0.000039398 7 6 -0.000035714 -0.000178622 0.000003201 8 1 0.000002515 0.000056161 -0.000003552 9 35 0.000022880 -0.000030978 0.000002088 10 1 0.000008496 0.000019403 0.000021244 11 1 0.000039790 0.000119201 -0.000051006 12 7 0.000048042 -0.000121235 -0.000111225 13 6 0.000104393 0.000087554 0.000573985 14 6 0.000260496 0.000309219 -0.000112952 15 1 0.000022123 -0.000142464 -0.000092976 16 1 -0.000164529 -0.000049363 0.000035074 17 1 -0.000019443 -0.000103434 0.000045507 18 8 -0.000287103 -0.000004428 -0.000465954 19 1 -0.000006977 -0.000016692 -0.000005293 20 1 -0.000028191 0.000242807 -0.000018186 21 1 -0.000005436 -0.000060241 -0.000096136 22 1 -0.000018654 -0.000075541 0.000086791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573985 RMS 0.000135167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517307 RMS 0.000091100 Search for a local minimum. Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -3.22D-05 DEPred=-1.88D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 6.3467D-01 9.0625D-01 Trust test= 1.72D+00 RLast= 3.02D-01 DXMaxT set to 6.35D-01 ITU= 1 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00020 0.00633 0.01401 0.01527 0.01750 Eigenvalues --- 0.01917 0.02013 0.02122 0.02205 0.02223 Eigenvalues --- 0.02255 0.02263 0.02347 0.02643 0.03868 Eigenvalues --- 0.06933 0.07091 0.07248 0.07821 0.15608 Eigenvalues --- 0.15999 0.16000 0.16003 0.16008 0.16030 Eigenvalues --- 0.16138 0.16262 0.16317 0.17126 0.17487 Eigenvalues --- 0.22428 0.22610 0.23553 0.24764 0.24978 Eigenvalues --- 0.25083 0.25595 0.28199 0.31842 0.33153 Eigenvalues --- 0.34320 0.34518 0.34653 0.34918 0.35039 Eigenvalues --- 0.35087 0.35283 0.35742 0.35866 0.38433 Eigenvalues --- 0.42320 0.42699 0.44973 0.45620 0.46944 Eigenvalues --- 0.47067 0.47814 0.49067 0.57058 0.93877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-3.52274005D-05. 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 6 DidBck=F Rises=F RFO-DIIS coefs: 2.32836 -1.32836 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.05204969 RMS(Int)= 0.00371863 Iteration 2 RMS(Cart)= 0.00386609 RMS(Int)= 0.00001332 Iteration 3 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84910 -0.00003 0.00010 -0.00002 0.00008 2.84918 R2 2.05779 0.00003 -0.00011 0.00005 -0.00006 2.05773 R3 2.06844 -0.00001 0.00002 -0.00001 0.00001 2.06845 R4 2.06816 0.00002 -0.00012 0.00004 -0.00007 2.06809 R5 2.66781 -0.00008 -0.00060 0.00030 -0.00030 2.66751 R6 2.63142 0.00003 0.00030 -0.00008 0.00022 2.63164 R7 2.64118 0.00011 -0.00037 0.00020 -0.00018 2.64100 R8 2.66321 0.00002 0.00037 0.00008 0.00046 2.66367 R9 2.62825 -0.00005 0.00011 -0.00009 0.00002 2.62827 R10 2.03622 0.00000 0.00004 -0.00003 0.00002 2.03624 R11 2.61353 0.00001 0.00010 -0.00000 0.00009 2.61362 R12 2.04366 0.00002 -0.00008 0.00004 -0.00004 2.04362 R13 2.62115 0.00001 -0.00017 0.00002 -0.00015 2.62100 R14 3.63830 -0.00002 0.00012 -0.00009 0.00003 3.63833 R15 2.04483 0.00000 -0.00002 0.00002 -0.00001 2.04483 R16 2.58840 -0.00007 -0.00221 0.00041 -0.00180 2.58660 R17 1.90438 0.00001 -0.00030 -0.00003 -0.00034 1.90405 R18 2.85932 0.00015 -0.00032 0.00001 -0.00031 2.85901 R19 2.31769 -0.00052 0.00152 -0.00054 0.00098 2.31867 R20 2.05899 0.00008 0.00181 0.00013 0.00194 2.06093 R21 2.05907 0.00003 -0.00083 0.00024 -0.00060 2.05848 R22 2.06492 -0.00011 -0.00066 -0.00037 -0.00103 2.06389 A1 1.92967 0.00001 -0.00072 0.00028 -0.00043 1.92924 A2 1.94884 0.00016 -0.00082 0.00047 -0.00036 1.94848 A3 1.95390 -0.00015 0.00145 -0.00063 0.00082 1.95472 A4 1.87786 -0.00013 0.00134 -0.00077 0.00057 1.87843 A5 1.87186 0.00011 -0.00110 0.00053 -0.00057 1.87128 A6 1.87810 0.00000 -0.00014 0.00011 -0.00003 1.87808 A7 2.12422 -0.00012 0.00124 -0.00037 0.00087 2.12510 A8 2.08883 0.00005 -0.00050 0.00004 -0.00046 2.08837 A9 2.07012 0.00007 -0.00074 0.00033 -0.00042 2.06970 A10 2.09308 -0.00005 0.00085 -0.00035 0.00050 2.09357 A11 2.05070 -0.00009 -0.00019 0.00006 -0.00013 2.05057 A12 2.13940 0.00014 -0.00066 0.00029 -0.00037 2.13903 A13 2.10493 -0.00001 -0.00011 0.00000 -0.00010 2.10482 A14 2.08537 -0.00006 0.00006 -0.00013 -0.00007 2.08530 A15 2.09289 0.00006 0.00005 0.00013 0.00018 2.09306 A16 2.07994 0.00004 -0.00048 0.00024 -0.00024 2.07970 A17 2.09051 -0.00002 0.00032 -0.00012 0.00020 2.09071 A18 2.11273 -0.00002 0.00016 -0.00012 0.00004 2.11278 A19 2.11212 -0.00003 0.00028 -0.00009 0.00018 2.11231 A20 2.08899 0.00000 -0.00012 0.00003 -0.00010 2.08889 A21 2.08208 0.00002 -0.00015 0.00007 -0.00009 2.08199 A22 2.10617 -0.00002 0.00019 -0.00012 0.00007 2.10624 A23 2.07918 0.00000 -0.00014 0.00007 -0.00007 2.07911 A24 2.09784 0.00002 -0.00005 0.00005 -0.00000 2.09784 A25 2.26660 -0.00004 -0.00009 0.00015 0.00006 2.26666 A26 2.01110 0.00001 -0.00024 0.00015 -0.00010 2.01100 A27 2.00523 0.00002 0.00021 -0.00024 -0.00004 2.00520 A28 2.00348 -0.00016 0.00521 -0.00135 0.00385 2.00733 A29 2.16158 -0.00012 0.00053 0.00006 0.00057 2.16215 A30 2.11800 0.00028 -0.00565 0.00134 -0.00433 2.11367 A31 1.89698 0.00012 -0.00307 0.00068 -0.00240 1.89458 A32 1.98589 -0.00029 0.00902 -0.00277 0.00623 1.99212 A33 1.89356 0.00004 -0.00254 0.00071 -0.00186 1.89170 A34 1.90942 0.00000 -0.00237 -0.00023 -0.00260 1.90682 A35 1.88063 0.00002 -0.00576 0.00139 -0.00440 1.87624 A36 1.89460 0.00012 0.00401 0.00045 0.00443 1.89903 D1 3.10073 0.00013 -0.02124 0.01080 -0.01044 3.09029 D2 -0.04589 0.00015 -0.02308 0.01163 -0.01145 -0.05734 D3 -1.09229 0.00007 -0.02058 0.01032 -0.01025 -1.10254 D4 2.04427 0.00009 -0.02241 0.01116 -0.01126 2.03301 D5 1.01482 0.00008 -0.02033 0.01036 -0.00997 1.00485 D6 -2.13181 0.00010 -0.02216 0.01119 -0.01097 -2.14278 D7 -3.14148 -0.00002 0.00074 -0.00038 0.00036 -3.14112 D8 -0.00242 -0.00000 -0.00024 0.00045 0.00021 -0.00221 D9 0.00509 -0.00004 0.00256 -0.00120 0.00135 0.00645 D10 -3.13903 -0.00003 0.00158 -0.00038 0.00121 -3.13783 D11 -3.13716 -0.00003 0.00124 -0.00066 0.00057 -3.13659 D12 0.00481 -0.00003 0.00270 -0.00131 0.00139 0.00620 D13 -0.00044 -0.00000 -0.00054 0.00014 -0.00040 -0.00084 D14 3.14152 -0.00001 0.00092 -0.00050 0.00042 -3.14124 D15 -0.00625 0.00006 -0.00245 0.00123 -0.00122 -0.00747 D16 3.13621 0.00008 -0.00273 0.00174 -0.00100 3.13521 D17 3.13801 0.00004 -0.00142 0.00036 -0.00106 3.13695 D18 -0.00272 0.00006 -0.00170 0.00086 -0.00084 -0.00356 D19 3.07849 0.00001 -0.00303 0.00123 -0.00180 3.07669 D20 -0.03771 -0.00000 0.00408 -0.00186 0.00221 -0.03550 D21 -0.06571 0.00002 -0.00403 0.00208 -0.00195 -0.06766 D22 3.10127 0.00001 0.00307 -0.00101 0.00206 3.10334 D23 0.00263 -0.00003 0.00027 -0.00018 0.00009 0.00272 D24 -3.14063 -0.00001 0.00042 -0.00010 0.00032 -3.14031 D25 -3.13983 -0.00005 0.00055 -0.00068 -0.00013 -3.13996 D26 0.00010 -0.00003 0.00070 -0.00060 0.00010 0.00019 D27 0.00211 -0.00002 0.00179 -0.00090 0.00088 0.00299 D28 -3.14036 -0.00001 0.00218 -0.00097 0.00121 -3.13915 D29 -3.13780 -0.00004 0.00163 -0.00098 0.00065 -3.13715 D30 0.00292 -0.00003 0.00202 -0.00105 0.00098 0.00390 D31 -0.00320 0.00004 -0.00165 0.00092 -0.00073 -0.00393 D32 3.13802 0.00004 -0.00313 0.00157 -0.00156 3.13646 D33 3.13926 0.00003 -0.00204 0.00099 -0.00105 3.13821 D34 -0.00271 0.00003 -0.00352 0.00164 -0.00188 -0.00459 D35 -3.09912 -0.00001 -0.01282 -0.00106 -0.01389 -3.11301 D36 0.02526 0.00003 -0.00725 0.00171 -0.00553 0.01973 D37 0.01716 0.00000 -0.01991 0.00203 -0.01789 -0.00073 D38 3.14154 0.00004 -0.01435 0.00480 -0.00953 3.13201 D39 -2.37373 0.00014 0.16084 0.00441 0.16526 -2.20847 D40 -0.24162 0.00004 0.16165 0.00274 0.16437 -0.07725 D41 1.86905 0.00003 0.17080 0.00200 0.17279 2.04184 D42 0.78460 0.00011 0.15535 0.00173 0.15711 0.94171 D43 2.91671 0.00001 0.15616 0.00006 0.15621 3.07292 D44 -1.25580 -0.00000 0.16531 -0.00068 0.16464 -1.09117 Item Value Threshold Converged? Maximum Force 0.000517 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.270411 0.001800 NO RMS Displacement 0.052105 0.001200 NO Predicted change in Energy=-2.003850D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055045 -0.055638 0.015841 2 6 0 0.036099 -0.026987 1.523171 3 6 0 1.226763 -0.030353 2.281379 4 6 0 1.165164 -0.003742 3.677327 5 6 0 -0.061752 0.035106 4.331198 6 6 0 -1.224478 0.043871 3.582284 7 6 0 -1.182400 0.011039 2.196338 8 1 0 -2.100555 0.013587 1.623736 9 35 0 -2.931075 0.101576 4.471703 10 1 0 -0.094142 0.056578 5.411936 11 1 0 2.078706 -0.012504 4.248672 12 7 0 2.446904 -0.064455 1.576447 13 6 0 3.732154 -0.007198 2.043761 14 6 0 4.802998 -0.032458 0.975310 15 1 0 5.504960 -0.834461 1.206481 16 1 0 4.420712 -0.169957 -0.035395 17 1 0 5.354560 0.909230 1.018039 18 8 0 4.024874 0.069064 3.232876 19 1 0 2.362169 -0.116203 0.573771 20 1 0 -0.959094 -0.100338 -0.378158 21 1 0 0.532670 0.837655 -0.398889 22 1 0 0.591517 -0.927614 -0.370861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507722 0.000000 3 C 2.550731 1.411585 0.000000 4 C 3.826426 2.432224 1.397560 0.000000 5 C 4.317891 2.810417 2.422047 1.390819 0.000000 6 C 3.790330 2.415372 2.776049 2.392005 1.383069 7 C 2.508044 1.392602 2.411019 2.775717 2.411235 8 H 2.690117 2.139404 3.391971 3.857778 3.389326 9 Br 5.366222 4.185032 4.701334 4.173883 2.873530 10 H 5.399324 3.891843 3.398931 2.144378 1.081437 11 H 4.691900 3.405996 2.143914 1.077530 2.142577 12 N 2.855969 2.411685 1.409552 2.461756 3.727186 13 C 4.199517 3.732590 2.516740 3.042694 4.430336 14 C 4.843984 4.798282 3.807267 4.531618 5.910359 15 H 5.632563 5.537215 4.483857 5.062510 6.442693 16 H 4.367464 4.655578 3.948195 4.940701 6.261124 17 H 5.479072 5.423808 4.417867 5.045430 6.409177 18 O 5.111204 4.340811 2.957136 2.894957 4.231781 19 H 2.374400 2.513945 2.052423 3.328292 4.473985 20 H 1.088904 2.147287 3.443255 4.579166 4.795998 21 H 1.094577 2.165296 2.901558 4.209933 4.834371 22 H 1.094387 2.169557 2.871062 4.191711 4.843857 6 7 8 9 10 6 C 0.000000 7 C 1.386974 0.000000 8 H 2.145773 1.082076 0.000000 9 Br 1.925323 2.871123 2.967899 0.000000 10 H 2.150686 3.395063 4.286958 2.989023 0.000000 11 H 3.370204 3.853238 4.935300 5.016041 2.465608 12 N 4.184993 3.682637 4.548374 6.110052 4.602449 13 C 5.190170 4.916956 5.847850 7.092627 5.097961 14 C 6.567543 6.108829 6.934091 8.488735 6.608597 15 H 7.190358 6.812891 7.664016 9.094204 7.059019 16 H 6.708316 6.033926 6.731517 8.627656 7.078746 17 H 7.113926 6.702759 7.533112 9.012872 7.051361 18 O 5.261028 5.309753 6.333505 7.065478 4.659909 19 H 4.684102 3.900369 4.586412 6.577213 5.428734 20 H 3.971942 2.586561 2.307269 5.239335 5.856446 21 H 4.423506 3.218690 3.421107 6.021795 5.896496 22 H 4.457464 3.258583 3.480162 6.076045 5.905888 11 12 13 14 15 11 H 0.000000 12 N 2.697973 0.000000 13 C 2.756003 1.368769 0.000000 14 C 4.258764 2.431783 1.512922 0.000000 15 H 4.655079 3.175137 2.127967 1.090596 0.000000 16 H 4.884979 2.550507 2.196246 1.089300 1.777475 17 H 4.692313 3.116784 2.127004 1.092164 1.760281 18 O 2.196831 2.291631 1.226986 2.390060 2.667075 19 H 3.687276 1.007580 2.012365 2.475055 3.285324 20 H 5.535657 3.927161 5.280358 5.919307 6.695821 21 H 4.971200 2.894831 4.113030 4.569598 5.486061 22 H 4.938548 2.824804 4.067084 4.511104 5.161261 16 17 18 19 20 16 H 0.000000 17 H 1.773821 0.000000 18 O 3.300821 2.716514 0.000000 19 H 2.147457 3.194259 3.141616 0.000000 20 H 5.391164 6.544526 6.156963 3.455026 0.000000 21 H 4.032900 5.026274 5.096659 2.281004 1.762277 22 H 3.917821 5.290522 5.076242 2.164700 1.757508 21 22 21 H 0.000000 22 H 1.766473 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.046910 2.684919 0.008766 2 6 0 0.441685 1.304129 -0.009936 3 6 0 1.242706 0.142041 -0.032032 4 6 0 0.641638 -1.119540 -0.049461 5 6 0 -0.743539 -1.244005 -0.036326 6 6 0 -1.522542 -0.101514 -0.009006 7 6 0 -0.943246 1.158643 0.001808 8 1 0 -1.565639 2.043651 0.018422 9 35 0 -3.441505 -0.256247 0.013562 10 1 0 -1.194809 -2.226708 -0.048886 11 1 0 1.260373 -2.001423 -0.072266 12 7 0 2.641463 0.316018 -0.038853 13 6 0 3.641948 -0.616856 0.009164 14 6 0 5.044728 -0.050306 0.021947 15 1 0 5.613969 -0.514982 -0.783932 16 1 0 5.088736 1.032797 -0.085414 17 1 0 5.520790 -0.330350 0.964158 18 8 0 3.446936 -1.827579 0.049345 19 1 0 2.954954 1.273366 -0.059497 20 1 0 0.267302 3.444249 -0.027851 21 1 0 1.633913 2.856084 0.916636 22 1 0 1.705638 2.855391 -0.848380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8780880 0.2700875 0.2368578 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1128167000 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.37D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.36D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001420 -0.000098 -0.000062 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. Inv3: Mode=1 IEnd= 10932843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 922 398. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 903 304. Error on total polarization charges = 0.01956 SCF Done: E(RB3LYP) = -3053.27949453 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150374 -0.000087336 0.000091383 2 6 -0.000132764 0.000095548 0.000117224 3 6 0.000252490 -0.000009475 -0.000166285 4 6 -0.000206315 -0.000053280 0.000294409 5 6 0.000060468 -0.000048147 -0.000164014 6 6 -0.000065684 0.000004237 0.000100996 7 6 -0.000000985 -0.000258336 -0.000055708 8 1 0.000001939 0.000092690 -0.000000541 9 35 0.000031343 -0.000054647 -0.000000265 10 1 0.000013341 0.000023096 0.000028474 11 1 0.000042166 0.000144384 -0.000056337 12 7 -0.000246612 0.000034968 -0.000271472 13 6 0.000684567 0.000373779 0.001147330 14 6 0.000664667 0.000489335 0.000063658 15 1 -0.000060858 -0.000228461 -0.000206276 16 1 -0.000387202 -0.000205581 0.000044432 17 1 -0.000201226 -0.000161561 -0.000061296 18 8 -0.000563996 -0.000205784 -0.000742145 19 1 0.000019642 -0.000091952 -0.000131112 20 1 -0.000046576 0.000306318 -0.000047594 21 1 -0.000003747 -0.000067085 -0.000114078 22 1 -0.000005032 -0.000092709 0.000129217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147330 RMS 0.000265343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000863782 RMS 0.000174795 Search for a local minimum. Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -1.35D-05 DEPred=-2.00D-05 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 1.0674D+00 1.2070D+00 Trust test= 6.75D-01 RLast= 4.02D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00031 0.00546 0.01401 0.01526 0.01753 Eigenvalues --- 0.01927 0.02022 0.02124 0.02205 0.02223 Eigenvalues --- 0.02255 0.02263 0.02346 0.02583 0.03912 Eigenvalues --- 0.06888 0.07087 0.07248 0.07940 0.15609 Eigenvalues --- 0.16000 0.16000 0.16003 0.16015 0.16033 Eigenvalues --- 0.16158 0.16281 0.16323 0.17111 0.17320 Eigenvalues --- 0.22428 0.22571 0.23556 0.24764 0.24993 Eigenvalues --- 0.25148 0.25967 0.28137 0.31847 0.33100 Eigenvalues --- 0.34318 0.34517 0.34661 0.34920 0.35035 Eigenvalues --- 0.35073 0.35283 0.35742 0.35863 0.38431 Eigenvalues --- 0.42321 0.42698 0.44987 0.45648 0.46940 Eigenvalues --- 0.47088 0.47787 0.49051 0.57155 0.93326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-2.18947819D-05. 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=T Rises=F RFO-DIIS coefs: 0.65832 0.87485 -0.53317 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00526493 RMS(Int)= 0.00002043 Iteration 2 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84918 -0.00005 0.00001 -0.00001 0.00000 2.84918 R2 2.05773 0.00005 -0.00002 0.00003 0.00000 2.05773 R3 2.06845 -0.00001 0.00001 -0.00007 -0.00006 2.06839 R4 2.06809 0.00003 -0.00002 0.00008 0.00006 2.06815 R5 2.66751 -0.00006 -0.00014 0.00006 -0.00008 2.66743 R6 2.63164 -0.00001 0.00005 0.00001 0.00005 2.63169 R7 2.64100 0.00015 -0.00009 0.00014 0.00005 2.64105 R8 2.66367 -0.00001 -0.00001 -0.00000 -0.00001 2.66366 R9 2.62827 -0.00008 0.00004 -0.00008 -0.00004 2.62822 R10 2.03624 0.00000 0.00001 -0.00000 0.00001 2.03625 R11 2.61362 0.00000 0.00001 0.00001 0.00002 2.61364 R12 2.04362 0.00003 -0.00002 0.00003 0.00001 2.04363 R13 2.62100 0.00005 -0.00002 -0.00000 -0.00002 2.62098 R14 3.63833 -0.00003 0.00004 -0.00003 0.00001 3.63834 R15 2.04483 0.00000 -0.00001 0.00001 -0.00000 2.04483 R16 2.58660 0.00023 -0.00027 0.00022 -0.00006 2.58654 R17 1.90405 0.00013 -0.00001 0.00012 0.00011 1.90416 R18 2.85901 0.00012 -0.00002 0.00009 0.00007 2.85907 R19 2.31867 -0.00086 0.00028 -0.00031 -0.00004 2.31863 R20 2.06093 0.00009 0.00006 0.00016 0.00022 2.06115 R21 2.05848 0.00012 -0.00013 0.00025 0.00012 2.05860 R22 2.06389 -0.00024 0.00009 -0.00043 -0.00034 2.06355 A1 1.92924 0.00005 -0.00014 0.00010 -0.00004 1.92920 A2 1.94848 0.00018 -0.00021 0.00064 0.00043 1.94892 A3 1.95472 -0.00022 0.00030 -0.00068 -0.00038 1.95434 A4 1.87843 -0.00018 0.00034 -0.00075 -0.00041 1.87802 A5 1.87128 0.00015 -0.00025 0.00064 0.00039 1.87167 A6 1.87808 0.00002 -0.00005 0.00004 -0.00000 1.87807 A7 2.12510 -0.00025 0.00020 -0.00020 0.00000 2.12510 A8 2.08837 0.00013 -0.00004 0.00004 -0.00000 2.08837 A9 2.06970 0.00012 -0.00016 0.00016 0.00000 2.06970 A10 2.09357 -0.00010 0.00017 -0.00018 -0.00001 2.09356 A11 2.05057 -0.00008 -0.00003 0.00009 0.00005 2.05063 A12 2.13903 0.00018 -0.00014 0.00010 -0.00004 2.13899 A13 2.10482 -0.00000 -0.00001 0.00003 0.00002 2.10484 A14 2.08530 -0.00006 0.00005 -0.00012 -0.00007 2.08523 A15 2.09306 0.00007 -0.00004 0.00009 0.00005 2.09311 A16 2.07970 0.00007 -0.00011 0.00011 0.00000 2.07970 A17 2.09071 -0.00004 0.00006 -0.00005 0.00001 2.09072 A18 2.11278 -0.00002 0.00005 -0.00007 -0.00002 2.11276 A19 2.11231 -0.00004 0.00005 -0.00007 -0.00002 2.11229 A20 2.08889 0.00001 -0.00002 -0.00001 -0.00003 2.08887 A21 2.08199 0.00003 -0.00003 0.00008 0.00005 2.08204 A22 2.10624 -0.00004 0.00005 -0.00004 0.00001 2.10625 A23 2.07911 0.00002 -0.00003 0.00000 -0.00003 2.07908 A24 2.09784 0.00002 -0.00002 0.00004 0.00002 2.09786 A25 2.26666 -0.00007 -0.00006 0.00014 0.00008 2.26674 A26 2.01100 0.00007 -0.00006 0.00022 0.00016 2.01115 A27 2.00520 0.00001 0.00010 -0.00032 -0.00023 2.00497 A28 2.00733 -0.00059 0.00078 -0.00154 -0.00077 2.00656 A29 2.16215 -0.00014 0.00002 0.00005 0.00007 2.16222 A30 2.11367 0.00073 -0.00079 0.00152 0.00072 2.11439 A31 1.89458 0.00022 -0.00041 0.00037 -0.00005 1.89453 A32 1.99212 -0.00068 0.00149 -0.00313 -0.00164 1.99048 A33 1.89170 0.00014 -0.00038 0.00154 0.00114 1.89284 A34 1.90682 -0.00000 -0.00006 -0.00069 -0.00075 1.90607 A35 1.87624 0.00013 -0.00081 0.00153 0.00071 1.87694 A36 1.89903 0.00023 0.00009 0.00065 0.00074 1.89977 D1 3.09029 0.00015 -0.00496 0.01437 0.00941 3.09970 D2 -0.05734 0.00019 -0.00535 0.01573 0.01037 -0.04697 D3 -1.10254 0.00008 -0.00476 0.01391 0.00916 -1.09339 D4 2.03301 0.00012 -0.00515 0.01527 0.01012 2.04313 D5 1.00485 0.00008 -0.00475 0.01394 0.00919 1.01404 D6 -2.14278 0.00012 -0.00515 0.01530 0.01016 -2.13262 D7 -3.14112 -0.00002 0.00017 -0.00008 0.00009 -3.14102 D8 -0.00221 -0.00001 -0.00017 -0.00050 -0.00067 -0.00288 D9 0.00645 -0.00006 0.00056 -0.00142 -0.00086 0.00559 D10 -3.13783 -0.00005 0.00022 -0.00185 -0.00163 -3.13945 D11 -3.13659 -0.00004 0.00030 -0.00096 -0.00066 -3.13724 D12 0.00620 -0.00005 0.00061 -0.00144 -0.00083 0.00537 D13 -0.00084 -0.00000 -0.00008 0.00036 0.00028 -0.00056 D14 -3.14124 -0.00001 0.00023 -0.00012 0.00011 -3.14113 D15 -0.00747 0.00007 -0.00057 0.00136 0.00080 -0.00667 D16 3.13521 0.00009 -0.00076 0.00128 0.00052 3.13573 D17 3.13695 0.00007 -0.00021 0.00181 0.00160 3.13855 D18 -0.00356 0.00009 -0.00040 0.00173 0.00133 -0.00223 D19 3.07669 0.00005 -0.00060 0.00234 0.00174 3.07843 D20 -0.03550 -0.00004 0.00088 0.00048 0.00136 -0.03414 D21 -0.06766 0.00005 -0.00095 0.00190 0.00095 -0.06671 D22 3.10334 -0.00004 0.00053 0.00005 0.00058 3.10391 D23 0.00272 -0.00003 0.00008 -0.00021 -0.00013 0.00259 D24 -3.14031 -0.00002 0.00006 -0.00020 -0.00014 -3.14045 D25 -3.13996 -0.00005 0.00027 -0.00012 0.00015 -3.13981 D26 0.00019 -0.00003 0.00025 -0.00011 0.00013 0.00033 D27 0.00299 -0.00003 0.00042 -0.00088 -0.00047 0.00252 D28 -3.13915 -0.00003 0.00046 -0.00080 -0.00034 -3.13949 D29 -3.13715 -0.00004 0.00043 -0.00089 -0.00046 -3.13760 D30 0.00390 -0.00004 0.00048 -0.00080 -0.00033 0.00357 D31 -0.00393 0.00005 -0.00041 0.00081 0.00039 -0.00354 D32 3.13646 0.00005 -0.00072 0.00129 0.00056 3.13702 D33 3.13821 0.00005 -0.00046 0.00072 0.00026 3.13847 D34 -0.00459 0.00005 -0.00077 0.00120 0.00043 -0.00415 D35 -3.11301 -0.00013 -0.00040 -0.00528 -0.00568 -3.11869 D36 0.01973 0.00001 -0.00102 -0.00169 -0.00270 0.01703 D37 -0.00073 -0.00004 -0.00188 -0.00342 -0.00531 -0.00604 D38 3.13201 0.00010 -0.00250 0.00017 -0.00233 3.12968 D39 -2.20847 0.00029 0.00809 0.00447 0.01256 -2.19590 D40 -0.07725 -0.00001 0.00872 0.00174 0.01045 -0.06680 D41 2.04184 -0.00007 0.00952 0.00163 0.01114 2.05298 D42 0.94171 0.00016 0.00867 0.00099 0.00968 0.95138 D43 3.07292 -0.00014 0.00930 -0.00173 0.00757 3.08049 D44 -1.09117 -0.00019 0.01010 -0.00185 0.00825 -1.08292 Item Value Threshold Converged? Maximum Force 0.000864 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.018947 0.001800 NO RMS Displacement 0.005265 0.001200 NO Predicted change in Energy=-8.728111D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055466 -0.055411 0.015862 2 6 0 0.036365 -0.026361 1.523184 3 6 0 1.226945 -0.027322 2.281456 4 6 0 1.165178 -0.000535 3.677419 5 6 0 -0.061849 0.035180 4.331210 6 6 0 -1.224567 0.040802 3.582233 7 6 0 -1.182296 0.008455 2.196291 8 1 0 -2.100394 0.009042 1.623594 9 35 0 -2.931346 0.093588 4.471621 10 1 0 -0.094367 0.056697 5.411949 11 1 0 2.078740 -0.006967 4.248772 12 7 0 2.447218 -0.060227 1.576705 13 6 0 3.732366 -0.002498 2.044155 14 6 0 4.802720 -0.034272 0.975337 15 1 0 5.496510 -0.844487 1.203061 16 1 0 4.417313 -0.165763 -0.035051 17 1 0 5.363598 0.901599 1.019960 18 8 0 4.024948 0.075922 3.233142 19 1 0 2.362832 -0.111720 0.573925 20 1 0 -0.958903 -0.092500 -0.378342 21 1 0 0.539625 0.834101 -0.399332 22 1 0 0.585696 -0.931526 -0.370182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507723 0.000000 3 C 2.550699 1.411544 0.000000 4 C 3.826417 2.432203 1.397586 0.000000 5 C 4.317893 2.810417 2.422063 1.390796 0.000000 6 C 3.790349 2.415397 2.776072 2.391997 1.383081 7 C 2.508068 1.392630 2.411011 2.775689 2.411223 8 H 2.690109 2.139409 3.391944 3.857751 3.389326 9 Br 5.366287 4.185090 4.701364 4.173862 2.873524 10 H 5.399331 3.891848 3.398957 2.144370 1.081442 11 H 4.691856 3.405951 2.143899 1.077535 2.142590 12 N 2.855999 2.411685 1.409547 2.461745 3.727173 13 C 4.199567 3.732613 2.516756 3.042698 4.430362 14 C 4.843290 4.797743 3.806857 4.531456 5.910223 15 H 5.624682 5.530370 4.478826 5.059164 6.438516 16 H 4.363540 4.651907 3.945101 4.938230 6.258395 17 H 5.486378 5.430815 4.423365 5.050016 6.414868 18 O 5.111254 4.340877 2.957226 2.895084 4.231940 19 H 2.374561 2.514125 2.052565 3.328425 4.474131 20 H 1.088906 2.147262 3.443356 4.579233 4.795924 21 H 1.094545 2.165580 2.898462 4.208068 4.835088 22 H 1.094418 2.169314 2.874016 4.193520 4.843234 6 7 8 9 10 6 C 0.000000 7 C 1.386964 0.000000 8 H 2.145775 1.082075 0.000000 9 Br 1.925329 2.871159 2.967977 0.000000 10 H 2.150690 3.395051 4.286963 2.988985 0.000000 11 H 3.370222 3.853216 4.935279 5.016048 2.465649 12 N 4.185016 3.682658 4.548381 6.110086 4.602437 13 C 5.190255 4.917028 5.847913 7.092734 5.097982 14 C 6.567323 6.108434 6.933620 8.488588 6.608575 15 H 7.184503 6.805914 7.656259 9.088027 7.055833 16 H 6.705090 6.030328 6.727716 8.624393 7.076338 17 H 7.121105 6.710453 7.541366 9.020695 7.056402 18 O 5.261227 5.309896 6.333634 7.065703 4.660077 19 H 4.684294 3.900569 4.586586 6.577423 5.428873 20 H 3.971713 2.586278 2.306742 5.239017 5.856377 21 H 4.426574 3.222415 3.426755 6.026789 5.897227 22 H 4.454667 3.255171 3.474894 6.071532 5.905261 11 12 13 14 15 11 H 0.000000 12 N 2.697880 0.000000 13 C 2.755873 1.368739 0.000000 14 C 4.258661 2.431194 1.512957 0.000000 15 H 4.653918 3.170624 2.128048 1.090712 0.000000 16 H 4.883163 2.547581 2.195201 1.089364 1.777148 17 H 4.694785 3.120952 2.127742 1.091984 1.760684 18 O 2.196839 2.291626 1.226966 2.390555 2.670932 19 H 3.687300 1.007641 2.012244 2.473901 3.279131 20 H 5.535772 3.927456 5.280586 5.918795 6.688698 21 H 4.968012 2.888504 4.106595 4.562649 5.473211 22 H 4.941531 2.831041 4.073529 4.516500 5.157399 16 17 18 19 20 16 H 0.000000 17 H 1.774194 0.000000 18 O 3.300523 2.715125 0.000000 19 H 2.143517 3.198493 3.141540 0.000000 20 H 5.387663 6.551144 6.157105 3.455590 0.000000 21 H 4.021057 5.028883 5.090892 2.272860 1.761992 22 H 3.921734 5.302941 5.082061 2.172931 1.757787 21 22 21 H 0.000000 22 H 1.766468 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.047117 2.684773 0.010372 2 6 0 0.441821 1.304006 -0.007751 3 6 0 1.242756 0.141895 -0.029139 4 6 0 0.641592 -1.119674 -0.046161 5 6 0 -0.743581 -1.244044 -0.034265 6 6 0 -1.522549 -0.101480 -0.008433 7 6 0 -0.943160 1.158621 0.002666 8 1 0 -1.565475 2.043695 0.018628 9 35 0 -3.441550 -0.256128 0.011845 10 1 0 -1.194916 -2.226724 -0.046623 11 1 0 1.260340 -2.001581 -0.067936 12 7 0 2.641523 0.315726 -0.036651 13 6 0 3.641988 -0.617197 0.009969 14 6 0 5.044531 -0.049842 0.014553 15 1 0 5.606609 -0.507499 -0.800475 16 1 0 5.085225 1.034074 -0.086355 17 1 0 5.529865 -0.335525 0.950110 18 8 0 3.447011 -1.827842 0.051996 19 1 0 2.955273 1.273058 -0.057013 20 1 0 0.267160 3.444132 -0.017164 21 1 0 1.641639 2.853524 0.913752 22 1 0 1.698683 2.857653 -0.851790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8781945 0.2700883 0.2368570 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1157602415 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.37D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.34D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000096 -0.000029 0.000004 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. Inv3: Mode=1 IEnd= 10921392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1284 569. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1140 732. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -3053.27950615 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142308 -0.000079657 0.000091931 2 6 -0.000166176 0.000088747 0.000108445 3 6 0.000261494 -0.000015418 -0.000141568 4 6 -0.000184179 -0.000059292 0.000271834 5 6 0.000049481 -0.000046567 -0.000155332 6 6 -0.000059829 0.000010355 0.000105529 7 6 0.000009069 -0.000222261 -0.000067263 8 1 0.000000685 0.000086982 0.000002976 9 35 0.000033750 -0.000049028 -0.000005070 10 1 0.000014684 0.000019994 0.000025489 11 1 0.000036865 0.000143328 -0.000051073 12 7 -0.000323450 0.000121248 -0.000308826 13 6 0.000709530 0.000170329 0.001137483 14 6 0.000534588 0.000404187 0.000006543 15 1 -0.000059415 -0.000164324 -0.000174077 16 1 -0.000261016 -0.000146316 0.000030726 17 1 -0.000162302 -0.000120817 -0.000041034 18 8 -0.000520574 -0.000138992 -0.000751902 19 1 -0.000018040 -0.000141528 -0.000062685 20 1 -0.000039439 0.000265186 -0.000049897 21 1 -0.000004354 -0.000046085 -0.000097323 22 1 0.000006322 -0.000080072 0.000125097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137483 RMS 0.000248906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000858738 RMS 0.000149575 Search for a local minimum. Step number 12 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -1.16D-05 DEPred=-8.73D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 1.7951D+00 1.0729D-01 Trust test= 1.33D+00 RLast= 3.58D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00024 0.00327 0.01408 0.01520 0.01718 Eigenvalues --- 0.01931 0.02036 0.02153 0.02204 0.02233 Eigenvalues --- 0.02256 0.02264 0.02332 0.02418 0.04121 Eigenvalues --- 0.06858 0.07094 0.07210 0.07504 0.15552 Eigenvalues --- 0.15805 0.16000 0.16001 0.16006 0.16028 Eigenvalues --- 0.16059 0.16263 0.16314 0.16766 0.17152 Eigenvalues --- 0.21615 0.22441 0.23552 0.23951 0.24778 Eigenvalues --- 0.25000 0.25373 0.28009 0.31828 0.33281 Eigenvalues --- 0.34310 0.34504 0.34528 0.34903 0.34999 Eigenvalues --- 0.35092 0.35307 0.35742 0.35860 0.38421 Eigenvalues --- 0.42335 0.42707 0.44924 0.45723 0.46938 Eigenvalues --- 0.47074 0.47784 0.49245 0.57135 0.90129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.04035631D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.57397 -1.67256 1.24652 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02070689 RMS(Int)= 0.00037423 Iteration 2 RMS(Cart)= 0.00038629 RMS(Int)= 0.00000928 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84918 -0.00006 -0.00006 -0.00020 -0.00025 2.84893 R2 2.05773 0.00004 0.00009 0.00004 0.00013 2.05786 R3 2.06839 -0.00000 -0.00014 0.00001 -0.00013 2.06826 R4 2.06815 0.00002 0.00019 0.00009 0.00028 2.06843 R5 2.66743 -0.00005 0.00028 -0.00032 -0.00004 2.66739 R6 2.63169 -0.00003 -0.00008 -0.00003 -0.00011 2.63158 R7 2.64105 0.00014 0.00037 0.00005 0.00042 2.64148 R8 2.66366 -0.00001 -0.00017 -0.00028 -0.00045 2.66321 R9 2.62822 -0.00006 -0.00019 -0.00003 -0.00022 2.62801 R10 2.03625 0.00000 -0.00001 0.00002 0.00000 2.03625 R11 2.61364 0.00001 -0.00001 0.00002 0.00001 2.61365 R12 2.04363 0.00002 0.00007 0.00002 0.00009 2.04372 R13 2.62098 0.00005 0.00006 0.00008 0.00014 2.62112 R14 3.63834 -0.00003 -0.00008 -0.00011 -0.00019 3.63815 R15 2.04483 -0.00000 0.00002 -0.00003 -0.00001 2.04481 R16 2.58654 0.00031 0.00120 0.00059 0.00179 2.58833 R17 1.90416 0.00007 0.00037 0.00001 0.00038 1.90455 R18 2.85907 0.00015 0.00030 0.00076 0.00107 2.86014 R19 2.31863 -0.00086 -0.00108 -0.00038 -0.00146 2.31717 R20 2.06115 0.00005 -0.00043 0.00013 -0.00030 2.06085 R21 2.05860 0.00008 0.00077 -0.00005 0.00072 2.05932 R22 2.06355 -0.00019 -0.00050 -0.00037 -0.00087 2.06268 A1 1.92920 0.00006 0.00041 0.00026 0.00067 1.92987 A2 1.94892 0.00015 0.00149 0.00036 0.00185 1.95076 A3 1.95434 -0.00021 -0.00177 -0.00087 -0.00264 1.95170 A4 1.87802 -0.00016 -0.00183 -0.00043 -0.00226 1.87577 A5 1.87167 0.00013 0.00157 0.00072 0.00228 1.87396 A6 1.87807 0.00002 0.00011 -0.00002 0.00010 1.87817 A7 2.12510 -0.00028 -0.00078 -0.00083 -0.00161 2.12349 A8 2.08837 0.00016 0.00027 0.00069 0.00096 2.08933 A9 2.06970 0.00012 0.00053 0.00014 0.00066 2.07037 A10 2.09356 -0.00009 -0.00061 0.00004 -0.00057 2.09300 A11 2.05063 -0.00010 0.00023 -0.00050 -0.00027 2.05036 A12 2.13899 0.00019 0.00038 0.00045 0.00083 2.13982 A13 2.10484 -0.00001 0.00009 -0.00009 -0.00000 2.10484 A14 2.08523 -0.00005 -0.00022 -0.00006 -0.00028 2.08494 A15 2.09311 0.00006 0.00013 0.00016 0.00029 2.09340 A16 2.07970 0.00007 0.00035 0.00007 0.00042 2.08012 A17 2.09072 -0.00005 -0.00019 -0.00010 -0.00028 2.09044 A18 2.11276 -0.00002 -0.00017 0.00003 -0.00014 2.11262 A19 2.11229 -0.00004 -0.00022 -0.00004 -0.00027 2.11202 A20 2.08887 0.00001 0.00002 0.00002 0.00004 2.08891 A21 2.08204 0.00003 0.00020 0.00002 0.00022 2.08226 A22 2.10625 -0.00005 -0.00012 -0.00010 -0.00023 2.10602 A23 2.07908 0.00003 0.00004 0.00006 0.00010 2.07917 A24 2.09786 0.00002 0.00008 0.00005 0.00013 2.09799 A25 2.26674 -0.00009 0.00027 -0.00060 -0.00033 2.26641 A26 2.01115 0.00004 0.00050 -0.00022 0.00028 2.01143 A27 2.00497 0.00006 -0.00067 0.00091 0.00024 2.00520 A28 2.00656 -0.00038 -0.00479 0.00023 -0.00455 2.00201 A29 2.16222 -0.00019 -0.00012 -0.00077 -0.00088 2.16133 A30 2.11439 0.00057 0.00490 0.00053 0.00545 2.11984 A31 1.89453 0.00018 0.00176 -0.00030 0.00146 1.89599 A32 1.99048 -0.00046 -0.00909 0.00059 -0.00849 1.98199 A33 1.89284 0.00008 0.00387 0.00052 0.00442 1.89726 A34 1.90607 -0.00003 -0.00038 -0.00170 -0.00211 1.90396 A35 1.87694 0.00010 0.00495 0.00023 0.00518 1.88213 A36 1.89977 0.00016 -0.00040 0.00066 0.00030 1.90007 D1 3.09970 0.00013 0.03430 0.00761 0.04191 -3.14157 D2 -0.04697 0.00016 0.03753 0.00871 0.04624 -0.00073 D3 -1.09339 0.00007 0.03325 0.00748 0.04074 -1.05265 D4 2.04313 0.00010 0.03648 0.00858 0.04506 2.08820 D5 1.01404 0.00006 0.03321 0.00710 0.04031 1.05435 D6 -2.13262 0.00009 0.03644 0.00820 0.04464 -2.08798 D7 -3.14102 -0.00002 -0.00035 -0.00058 -0.00093 3.14123 D8 -0.00288 -0.00001 -0.00103 -0.00140 -0.00243 -0.00531 D9 0.00559 -0.00005 -0.00354 -0.00167 -0.00521 0.00038 D10 -3.13945 -0.00004 -0.00422 -0.00249 -0.00672 3.13702 D11 -3.13724 -0.00003 -0.00223 -0.00057 -0.00280 -3.14005 D12 0.00537 -0.00004 -0.00360 -0.00094 -0.00454 0.00083 D13 -0.00056 -0.00000 0.00089 0.00050 0.00139 0.00082 D14 -3.14113 -0.00001 -0.00047 0.00012 -0.00035 -3.14148 D15 -0.00667 0.00007 0.00337 0.00183 0.00521 -0.00146 D16 3.13573 0.00009 0.00318 0.00207 0.00525 3.14098 D17 3.13855 0.00006 0.00409 0.00270 0.00679 -3.13784 D18 -0.00223 0.00008 0.00390 0.00293 0.00683 0.00460 D19 3.07843 0.00004 0.00555 0.00284 0.00839 3.08682 D20 -0.03414 -0.00005 -0.00016 -0.00110 -0.00126 -0.03540 D21 -0.06671 0.00005 0.00485 0.00199 0.00684 -0.05987 D22 3.10391 -0.00004 -0.00086 -0.00195 -0.00281 3.10110 D23 0.00259 -0.00003 -0.00047 -0.00079 -0.00126 0.00133 D24 -3.14045 -0.00001 -0.00054 -0.00036 -0.00090 -3.14134 D25 -3.13981 -0.00005 -0.00028 -0.00102 -0.00130 -3.14112 D26 0.00033 -0.00004 -0.00035 -0.00059 -0.00094 -0.00061 D27 0.00252 -0.00003 -0.00223 -0.00041 -0.00264 -0.00012 D28 -3.13949 -0.00003 -0.00220 -0.00015 -0.00235 3.14135 D29 -3.13760 -0.00004 -0.00217 -0.00084 -0.00301 -3.14062 D30 0.00357 -0.00004 -0.00213 -0.00058 -0.00272 0.00086 D31 -0.00354 0.00004 0.00202 0.00055 0.00257 -0.00097 D32 3.13702 0.00005 0.00340 0.00092 0.00433 3.14135 D33 3.13847 0.00004 0.00199 0.00029 0.00228 3.14075 D34 -0.00415 0.00005 0.00337 0.00066 0.00403 -0.00012 D35 -3.11869 -0.00005 -0.00526 -0.00477 -0.01001 -3.12870 D36 0.01703 0.00001 -0.00096 -0.00607 -0.00704 0.00998 D37 -0.00604 0.00004 0.00044 -0.00085 -0.00039 -0.00643 D38 3.12968 0.00010 0.00474 -0.00215 0.00258 3.13226 D39 -2.19590 0.00019 -0.05540 0.01856 -0.03683 -2.23274 D40 -0.06680 -0.00002 -0.06076 0.01656 -0.04416 -0.11095 D41 2.05298 -0.00007 -0.06439 0.01818 -0.04621 2.00677 D42 0.95138 0.00014 -0.05949 0.01983 -0.03970 0.91169 D43 3.08049 -0.00007 -0.06485 0.01782 -0.04702 3.03347 D44 -1.08292 -0.00012 -0.06848 0.01944 -0.04907 -1.13199 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.096106 0.001800 NO RMS Displacement 0.020719 0.001200 NO Predicted change in Energy=-1.013172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059925 -0.047741 0.016708 2 6 0 0.037682 -0.020828 1.523892 3 6 0 1.227928 -0.019315 2.282651 4 6 0 1.164710 0.006480 3.678793 5 6 0 -0.063034 0.032528 4.331450 6 6 0 -1.225399 0.031036 3.581896 7 6 0 -1.181810 0.004190 2.195804 8 1 0 -2.099335 0.003126 1.622201 9 35 0 -2.932941 0.066491 4.470460 10 1 0 -0.096383 0.052549 5.412239 11 1 0 2.077953 0.006882 4.250696 12 7 0 2.448154 -0.050659 1.578225 13 6 0 3.734009 0.000774 2.047229 14 6 0 4.800822 -0.040718 0.974411 15 1 0 5.512274 -0.829656 1.220839 16 1 0 4.405966 -0.216620 -0.025934 17 1 0 5.339371 0.908682 0.979382 18 8 0 4.024599 0.077701 3.236005 19 1 0 2.364270 -0.104105 0.575302 20 1 0 -0.953790 -0.044610 -0.381084 21 1 0 0.578078 0.822922 -0.397232 22 1 0 0.558746 -0.943312 -0.366965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507589 0.000000 3 C 2.549419 1.411525 0.000000 4 C 3.825488 2.431982 1.397810 0.000000 5 C 4.317240 2.809870 2.422157 1.390681 0.000000 6 C 3.790624 2.415252 2.776577 2.392198 1.383086 7 C 2.508598 1.392570 2.411416 2.775863 2.411109 8 H 2.691208 2.139411 3.392252 3.857923 3.389309 9 Br 5.367141 4.185031 4.701776 4.173856 2.873472 10 H 5.398727 3.891349 3.399012 2.144135 1.081489 11 H 4.690638 3.405721 2.143929 1.077537 2.142663 12 N 2.853416 2.411268 1.409308 2.462291 3.727362 13 C 4.198126 3.733254 2.517195 3.043572 4.431276 14 C 4.836667 4.794771 3.804934 4.531801 5.910344 15 H 5.638211 5.542310 4.487729 5.063790 6.442306 16 H 4.349530 4.639203 3.932992 4.927527 6.246666 17 H 5.451059 5.410027 4.411763 5.052582 6.417942 18 O 5.108645 4.340109 2.956293 2.894840 4.232113 19 H 2.371753 2.513916 2.052683 3.329089 4.474274 20 H 1.088975 2.147677 3.443257 4.579656 4.796600 21 H 1.094478 2.166716 2.883304 4.198177 4.836960 22 H 1.094566 2.167447 2.884794 4.199696 4.838799 6 7 8 9 10 6 C 0.000000 7 C 1.387037 0.000000 8 H 2.145914 1.082069 0.000000 9 Br 1.925228 2.871306 2.968416 0.000000 10 H 2.150651 3.394989 4.287033 2.988847 0.000000 11 H 3.370462 3.853394 4.935457 5.016065 2.465564 12 N 4.185254 3.682532 4.548019 6.110231 4.602714 13 C 5.191517 4.918065 5.848808 7.093982 5.098811 14 C 6.566541 6.106202 6.930636 8.487929 6.609511 15 H 7.191078 6.815908 7.667542 9.093116 7.057134 16 H 6.692536 6.017318 6.714431 8.611461 7.065220 17 H 7.116147 6.695042 7.521143 9.018207 7.066159 18 O 5.261587 5.309813 6.333442 7.066213 4.660377 19 H 4.684399 3.900313 4.585986 6.577371 5.429118 20 H 3.972997 2.587417 2.308182 5.240884 5.857234 21 H 4.439940 3.239037 3.452349 6.049286 5.899011 22 H 4.441399 3.239611 3.452234 6.050806 5.900859 11 12 13 14 15 11 H 0.000000 12 N 2.698603 0.000000 13 C 2.756416 1.369684 0.000000 14 C 4.260320 2.428938 1.513522 0.000000 15 H 4.655575 3.181728 2.129497 1.090556 0.000000 16 H 4.874338 2.536514 2.190158 1.089745 1.775999 17 H 4.706547 3.104527 2.131146 1.091522 1.763523 18 O 2.196370 2.291264 1.226193 2.394024 2.664088 19 H 3.688200 1.007844 2.013394 2.469836 3.294400 20 H 5.536019 3.925831 5.279605 5.912101 6.707640 21 H 4.951645 2.857054 4.075686 4.523145 5.449353 22 H 4.953145 2.854900 4.099015 4.539732 5.203025 16 17 18 19 20 16 H 0.000000 17 H 1.774320 0.000000 18 O 3.297320 2.740712 0.000000 19 H 2.131353 3.168634 3.141511 0.000000 20 H 5.374263 6.508726 6.154889 3.453655 0.000000 21 H 3.983872 4.957049 5.063030 2.235102 1.760538 22 H 3.930074 5.300651 5.102548 2.202737 1.759440 21 22 21 H 0.000000 22 H 1.766599 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.050265 2.682253 0.013916 2 6 0 0.442495 1.302674 -0.000323 3 6 0 1.243162 0.140358 -0.019177 4 6 0 0.640915 -1.120999 -0.031515 5 6 0 -0.744280 -1.244165 -0.023644 6 6 0 -1.522853 -0.101186 -0.005012 7 6 0 -0.942586 1.158592 0.005995 8 1 0 -1.564199 2.044180 0.020323 9 35 0 -3.441910 -0.254837 0.005686 10 1 0 -1.196137 -2.226689 -0.033138 11 1 0 1.259253 -2.003337 -0.046460 12 7 0 2.641651 0.314246 -0.030931 13 6 0 3.642677 -0.619811 0.008051 14 6 0 5.043462 -0.046741 -0.003837 15 1 0 5.611318 -0.531061 -0.799001 16 1 0 5.071322 1.032458 -0.152484 17 1 0 5.527170 -0.284902 0.945229 18 8 0 3.446482 -1.829387 0.052588 19 1 0 2.955580 1.271596 -0.057008 20 1 0 0.271546 3.443355 0.027611 21 1 0 1.679197 2.839674 0.895702 22 1 0 1.668855 2.863540 -0.870706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8796610 0.2700823 0.2368666 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1554815452 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.35D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.31D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000317 -0.000059 0.000098 Ang= 0.04 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10932843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 822 182. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 1140 731. Error on total polarization charges = 0.01954 SCF Done: E(RB3LYP) = -3053.27951980 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002827 0.000002792 0.000006371 2 6 -0.000084317 0.000022088 0.000010641 3 6 0.000079676 0.000010575 0.000050686 4 6 -0.000007084 -0.000013422 0.000035755 5 6 -0.000001402 -0.000007922 -0.000016414 6 6 0.000000156 -0.000000587 0.000021679 7 6 0.000011747 -0.000007976 -0.000033233 8 1 -0.000006625 0.000011322 0.000001695 9 35 0.000013423 -0.000001678 -0.000003865 10 1 0.000006145 0.000002267 0.000003056 11 1 -0.000001774 0.000034054 -0.000004482 12 7 -0.000094622 0.000205685 -0.000078193 13 6 -0.000039099 -0.000434111 0.000082741 14 6 -0.000320713 -0.000220213 -0.000200658 15 1 0.000073174 0.000138312 0.000067766 16 1 0.000259059 0.000172498 -0.000000116 17 1 0.000124225 0.000080817 0.000114686 18 8 0.000073602 0.000160401 -0.000247955 19 1 -0.000060476 -0.000159518 0.000201316 20 1 0.000000313 0.000019902 -0.000007098 21 1 -0.000006029 -0.000002773 -0.000002358 22 1 -0.000022206 -0.000012511 -0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434111 RMS 0.000109566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000570980 RMS 0.000108119 Search for a local minimum. Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.36D-05 DEPred=-1.01D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.7951D+00 4.6157D-01 Trust test= 1.35D+00 RLast= 1.54D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00026 0.00275 0.01414 0.01519 0.01690 Eigenvalues --- 0.01938 0.02049 0.02167 0.02203 0.02236 Eigenvalues --- 0.02256 0.02266 0.02309 0.02403 0.04245 Eigenvalues --- 0.06958 0.07099 0.07201 0.07713 0.15538 Eigenvalues --- 0.15828 0.16000 0.16001 0.16005 0.16029 Eigenvalues --- 0.16055 0.16237 0.16320 0.16990 0.17156 Eigenvalues --- 0.21749 0.22443 0.23553 0.24384 0.24921 Eigenvalues --- 0.25005 0.25373 0.28104 0.31830 0.33302 Eigenvalues --- 0.34310 0.34512 0.34553 0.34901 0.35008 Eigenvalues --- 0.35133 0.35348 0.35742 0.35861 0.38428 Eigenvalues --- 0.42347 0.42721 0.44928 0.45775 0.46945 Eigenvalues --- 0.47086 0.47800 0.49373 0.57123 0.89593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.02751618D-05. 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. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.23672 -2.00000 2.34908 -0.58579 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02584157 RMS(Int)= 0.00092633 Iteration 2 RMS(Cart)= 0.00095677 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84893 0.00001 -0.00001 0.00011 0.00009 2.84902 R2 2.05786 0.00000 -0.00002 0.00002 0.00000 2.05787 R3 2.06826 -0.00000 0.00008 -0.00011 -0.00003 2.06823 R4 2.06843 0.00000 -0.00008 0.00006 -0.00002 2.06841 R5 2.66739 0.00009 -0.00005 0.00027 0.00022 2.66762 R6 2.63158 -0.00003 0.00001 -0.00004 -0.00003 2.63154 R7 2.64148 0.00002 -0.00009 0.00013 0.00004 2.64152 R8 2.66321 0.00004 0.00018 0.00011 0.00028 2.66349 R9 2.62801 0.00000 0.00004 -0.00007 -0.00003 2.62798 R10 2.03625 -0.00001 -0.00001 -0.00002 -0.00003 2.03622 R11 2.61365 0.00000 0.00002 -0.00001 0.00000 2.61366 R12 2.04372 0.00000 -0.00002 0.00002 -0.00000 2.04372 R13 2.62112 0.00000 -0.00002 -0.00000 -0.00003 2.62109 R14 3.63815 -0.00001 -0.00004 -0.00004 -0.00008 3.63807 R15 2.04481 0.00001 -0.00000 0.00002 0.00002 2.04484 R16 2.58833 0.00011 -0.00053 0.00028 -0.00026 2.58807 R17 1.90455 -0.00019 -0.00031 -0.00009 -0.00040 1.90415 R18 2.86014 0.00009 -0.00004 0.00001 -0.00004 2.86010 R19 2.31717 -0.00021 0.00029 -0.00031 -0.00001 2.31715 R20 2.06085 -0.00003 0.00068 0.00023 0.00091 2.06176 R21 2.05932 -0.00013 -0.00039 -0.00010 -0.00049 2.05883 R22 2.06268 0.00013 -0.00021 -0.00020 -0.00041 2.06226 A1 1.92987 0.00001 -0.00002 -0.00005 -0.00007 1.92980 A2 1.95076 0.00000 -0.00054 0.00053 -0.00001 1.95075 A3 1.95170 0.00000 0.00052 -0.00026 0.00026 1.95196 A4 1.87577 -0.00002 0.00051 -0.00062 -0.00011 1.87566 A5 1.87396 -0.00001 -0.00048 0.00030 -0.00018 1.87377 A6 1.87817 0.00000 0.00001 0.00008 0.00009 1.87826 A7 2.12349 0.00001 0.00012 0.00020 0.00032 2.12381 A8 2.08933 -0.00003 -0.00004 -0.00030 -0.00033 2.08900 A9 2.07037 0.00002 -0.00009 0.00010 0.00001 2.07038 A10 2.09300 -0.00003 0.00018 -0.00023 -0.00005 2.09295 A11 2.05036 -0.00001 -0.00023 0.00026 0.00003 2.05039 A12 2.13982 0.00004 0.00006 -0.00003 0.00003 2.13985 A13 2.10484 -0.00001 -0.00010 0.00009 -0.00001 2.10484 A14 2.08494 0.00000 0.00001 -0.00003 -0.00001 2.08493 A15 2.09340 0.00000 0.00008 -0.00006 0.00002 2.09342 A16 2.08012 0.00002 -0.00005 0.00007 0.00002 2.08015 A17 2.09044 -0.00001 0.00002 -0.00002 0.00000 2.09044 A18 2.11262 -0.00001 0.00002 -0.00005 -0.00002 2.11259 A19 2.11202 0.00001 0.00008 -0.00004 0.00005 2.11207 A20 2.08891 0.00000 -0.00000 -0.00001 -0.00002 2.08889 A21 2.08226 -0.00001 -0.00008 0.00005 -0.00003 2.08222 A22 2.10602 -0.00001 -0.00003 0.00001 -0.00002 2.10600 A23 2.07917 0.00001 0.00004 -0.00003 0.00001 2.07918 A24 2.09799 0.00000 -0.00000 0.00002 0.00002 2.09800 A25 2.26641 -0.00006 -0.00019 0.00005 -0.00014 2.26627 A26 2.01143 -0.00004 -0.00027 0.00013 -0.00013 2.01130 A27 2.00520 0.00010 0.00044 -0.00013 0.00031 2.00552 A28 2.00201 0.00057 0.00253 0.00038 0.00291 2.00492 A29 2.16133 -0.00014 0.00001 -0.00007 -0.00006 2.16127 A30 2.11984 -0.00044 -0.00252 -0.00031 -0.00284 2.11700 A31 1.89599 -0.00005 -0.00098 0.00010 -0.00086 1.89513 A32 1.98199 0.00044 0.00454 -0.00009 0.00445 1.98643 A33 1.89726 -0.00020 -0.00205 -0.00021 -0.00227 1.89499 A34 1.90396 -0.00002 -0.00070 -0.00022 -0.00091 1.90306 A35 1.88213 -0.00010 -0.00259 -0.00026 -0.00284 1.87929 A36 1.90007 -0.00010 0.00137 0.00068 0.00203 1.90210 D1 -3.14157 0.00002 -0.01279 0.01379 0.00100 -3.14058 D2 -0.00073 0.00001 -0.01405 0.01458 0.00053 -0.00020 D3 -1.05265 0.00001 -0.01251 0.01332 0.00081 -1.05185 D4 2.08820 0.00000 -0.01377 0.01411 0.00034 2.08853 D5 1.05435 0.00002 -0.01250 0.01361 0.00110 1.05546 D6 -2.08798 0.00001 -0.01377 0.01440 0.00064 -2.08735 D7 3.14123 -0.00002 -0.00018 -0.00048 -0.00065 3.14058 D8 -0.00531 0.00001 0.00073 -0.00025 0.00048 -0.00483 D9 0.00038 -0.00001 0.00108 -0.00126 -0.00019 0.00019 D10 3.13702 0.00002 0.00199 -0.00104 0.00094 3.13796 D11 -3.14005 0.00001 0.00083 -0.00051 0.00032 -3.13973 D12 0.00083 0.00000 0.00120 -0.00096 0.00024 0.00108 D13 0.00082 -0.00000 -0.00039 0.00026 -0.00014 0.00069 D14 -3.14148 -0.00001 -0.00002 -0.00019 -0.00021 3.14149 D15 -0.00146 0.00001 -0.00088 0.00125 0.00037 -0.00109 D16 3.14098 0.00003 -0.00026 0.00124 0.00098 -3.14122 D17 -3.13784 -0.00002 -0.00184 0.00102 -0.00082 -3.13867 D18 0.00460 -0.00001 -0.00122 0.00101 -0.00021 0.00439 D19 3.08682 -0.00003 -0.00213 0.00123 -0.00090 3.08593 D20 -0.03540 -0.00004 -0.00141 -0.00246 -0.00387 -0.03926 D21 -0.05987 0.00000 -0.00119 0.00146 0.00027 -0.05960 D22 3.10110 -0.00001 -0.00047 -0.00223 -0.00270 3.09840 D23 0.00133 -0.00001 -0.00001 -0.00021 -0.00022 0.00111 D24 -3.14134 0.00000 0.00022 -0.00023 -0.00001 -3.14135 D25 -3.14112 -0.00002 -0.00064 -0.00020 -0.00084 3.14123 D26 -0.00061 -0.00001 -0.00040 -0.00022 -0.00062 -0.00123 D27 -0.00012 -0.00000 0.00071 -0.00082 -0.00011 -0.00023 D28 3.14135 0.00001 0.00074 -0.00064 0.00010 3.14145 D29 -3.14062 -0.00001 0.00047 -0.00080 -0.00032 -3.14094 D30 0.00086 -0.00000 0.00050 -0.00062 -0.00012 0.00074 D31 -0.00097 0.00001 -0.00051 0.00080 0.00029 -0.00068 D32 3.14135 0.00001 -0.00088 0.00125 0.00036 -3.14147 D33 3.14075 -0.00000 -0.00054 0.00062 0.00008 3.14083 D34 -0.00012 0.00000 -0.00091 0.00107 0.00016 0.00003 D35 -3.12870 0.00020 -0.00048 -0.00286 -0.00335 -3.13205 D36 0.00998 0.00001 -0.00014 -0.00264 -0.00277 0.00722 D37 -0.00643 0.00021 -0.00121 0.00083 -0.00039 -0.00682 D38 3.13226 0.00002 -0.00087 0.00105 0.00019 3.13245 D39 -2.23274 -0.00022 0.06593 0.01341 0.07934 -2.15340 D40 -0.11095 0.00001 0.06740 0.01314 0.08052 -0.03044 D41 2.00677 0.00003 0.07064 0.01378 0.08443 2.09120 D42 0.91169 -0.00004 0.06557 0.01319 0.07877 0.99046 D43 3.03347 0.00020 0.06704 0.01292 0.07995 3.11342 D44 -1.13199 0.00022 0.07028 0.01357 0.08386 -1.04813 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.144268 0.001800 NO RMS Displacement 0.025848 0.001200 NO Predicted change in Energy=-1.010102D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057307 -0.055764 0.016586 2 6 0 0.036491 -0.024871 1.523762 3 6 0 1.227337 -0.018490 2.281773 4 6 0 1.164930 0.011683 3.677885 5 6 0 -0.062455 0.036898 4.331216 6 6 0 -1.225293 0.030450 3.582419 7 6 0 -1.182593 -0.000394 2.196396 8 1 0 -2.100504 -0.004976 1.623407 9 35 0 -2.932291 0.064859 4.471975 10 1 0 -0.095185 0.060339 5.411956 11 1 0 2.078527 0.016706 4.249173 12 7 0 2.447318 -0.048214 1.576553 13 6 0 3.733126 0.008625 2.044664 14 6 0 4.802702 -0.037159 0.974804 15 1 0 5.468893 -0.875282 1.184813 16 1 0 4.409642 -0.140276 -0.036059 17 1 0 5.393343 0.878562 1.034312 18 8 0 4.023963 0.092885 3.232875 19 1 0 2.362844 -0.107668 0.574231 20 1 0 -0.956827 -0.055087 -0.380154 21 1 0 0.573680 0.814596 -0.400162 22 1 0 0.556845 -0.951623 -0.365456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507637 0.000000 3 C 2.549791 1.411642 0.000000 4 C 3.825767 2.432068 1.397832 0.000000 5 C 4.317287 2.809876 2.422159 1.390666 0.000000 6 C 3.790470 2.415207 2.776594 2.392202 1.383088 7 C 2.508384 1.392552 2.411509 2.775935 2.411132 8 H 2.690836 2.139409 3.392367 3.858006 3.389340 9 Br 5.366819 4.184935 4.701749 4.173802 2.873422 10 H 5.398773 3.891355 3.399018 2.144121 1.081489 11 H 4.690989 3.405804 2.143928 1.077522 2.142649 12 N 2.854068 2.411517 1.409457 2.462459 3.727516 13 C 4.198677 3.733305 2.517128 3.043526 4.431203 14 C 4.841209 4.797736 3.806803 4.532374 5.911069 15 H 5.596573 5.508999 4.464102 5.052347 6.428665 16 H 4.353474 4.644438 3.938812 4.934027 6.253330 17 H 5.511988 5.454504 4.440322 5.061564 6.429907 18 O 5.108911 4.339915 2.956030 2.894598 4.231820 19 H 2.372585 2.514037 2.052566 3.328950 4.474138 20 H 1.088977 2.147671 3.443511 4.579737 4.796391 21 H 1.094462 2.166740 2.883414 4.198180 4.836882 22 H 1.094558 2.167668 2.885847 4.200754 4.839364 6 7 8 9 10 6 C 0.000000 7 C 1.387023 0.000000 8 H 2.145921 1.082081 0.000000 9 Br 1.925185 2.871230 2.968347 0.000000 10 H 2.150638 3.394991 4.287035 2.988772 0.000000 11 H 3.370456 3.853451 4.935525 5.016000 2.465561 12 N 4.185422 3.682762 4.548268 6.110356 4.602870 13 C 5.191444 4.918068 5.848835 7.093856 5.098754 14 C 6.568177 6.108796 6.933683 8.489448 6.609623 15 H 7.168054 6.784614 7.631878 9.070237 7.050041 16 H 6.698882 6.022998 6.719682 8.617913 7.072098 17 H 7.142722 6.735423 7.568712 9.044104 7.068039 18 O 5.261252 5.309539 6.333171 7.065807 4.660132 19 H 4.684335 3.900390 4.586151 6.577281 5.428970 20 H 3.972578 2.587000 2.307544 5.240229 5.856986 21 H 4.439836 3.238953 3.452215 6.049104 5.898898 22 H 4.441419 3.239378 3.451553 6.050458 5.901500 11 12 13 14 15 11 H 0.000000 12 N 2.698725 0.000000 13 C 2.756378 1.369548 0.000000 14 C 4.259756 2.431061 1.513502 0.000000 15 H 4.656235 3.157122 2.129207 1.091038 0.000000 16 H 4.880774 2.541596 2.193001 1.089483 1.775605 17 H 4.697460 3.135602 2.129300 1.091303 1.761910 18 O 2.196221 2.291096 1.226186 2.392118 2.686955 19 H 3.688022 1.007631 2.013298 2.473528 3.257236 20 H 5.536171 3.926442 5.280100 5.916790 6.664212 21 H 4.951516 2.856985 4.075397 4.527763 5.415804 22 H 4.954591 2.856822 4.101160 4.545310 5.151444 16 17 18 19 20 16 H 0.000000 17 H 1.775216 0.000000 18 O 3.299855 2.706689 0.000000 19 H 2.136094 3.219976 3.141326 0.000000 20 H 5.378164 6.572448 6.155010 3.454537 0.000000 21 H 3.969754 5.029011 5.062043 2.236318 1.760455 22 H 3.951054 5.357297 5.104888 2.203838 1.759317 21 22 21 H 0.000000 22 H 1.766640 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.048712 2.683315 0.015182 2 6 0 0.441863 1.303291 -0.000185 3 6 0 1.243016 0.141178 -0.019727 4 6 0 0.641157 -1.120385 -0.032311 5 6 0 -0.743984 -1.243979 -0.024455 6 6 0 -1.522935 -0.101263 -0.005325 7 6 0 -0.943149 1.158716 0.006322 8 1 0 -1.565086 2.044078 0.021374 9 35 0 -3.441895 -0.255580 0.005527 10 1 0 -1.195540 -2.226639 -0.034146 11 1 0 1.259780 -2.002512 -0.046861 12 7 0 2.641605 0.315549 -0.030479 13 6 0 3.642685 -0.618224 0.009107 14 6 0 5.045035 -0.049129 -0.006166 15 1 0 5.585000 -0.477703 -0.851817 16 1 0 5.078049 1.037527 -0.077315 17 1 0 5.556656 -0.360847 0.905985 18 8 0 3.446607 -1.827715 0.056187 19 1 0 2.955028 1.272773 -0.058932 20 1 0 0.269425 3.443811 0.030291 21 1 0 1.677998 2.840228 0.896786 22 1 0 1.666516 2.866327 -0.869624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8794563 0.2700466 0.2368372 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1240720787 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.36D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.31D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000738 -0.000052 -0.000047 Ang= -0.08 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10944300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1270 543. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1554 96. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -3053.27953237 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017453 0.000010696 0.000012126 2 6 -0.000021408 0.000022948 0.000002868 3 6 0.000055105 0.000002655 0.000010576 4 6 0.000000324 -0.000009101 -0.000009993 5 6 -0.000016606 -0.000002989 -0.000013106 6 6 0.000001058 0.000001136 0.000035128 7 6 0.000015107 -0.000029002 -0.000012222 8 1 0.000003405 0.000006563 0.000007850 9 35 0.000001630 -0.000001142 0.000003906 10 1 0.000007048 0.000001584 0.000002830 11 1 0.000008058 0.000004724 -0.000001953 12 7 -0.000030477 0.000093122 -0.000046359 13 6 0.000083480 0.000023993 0.000099245 14 6 -0.000068138 -0.000086449 -0.000026921 15 1 -0.000013824 0.000006656 -0.000004090 16 1 -0.000000346 0.000027194 -0.000020435 17 1 -0.000002856 0.000039029 0.000007291 18 8 -0.000036918 -0.000021546 -0.000034797 19 1 -0.000012271 -0.000089561 -0.000026679 20 1 -0.000004522 0.000018851 0.000002207 21 1 0.000010333 -0.000005241 0.000000035 22 1 0.000004364 -0.000014119 0.000012495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099245 RMS 0.000031595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091259 RMS 0.000023955 Search for a local minimum. Step number 14 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.26D-05 DEPred=-1.01D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 1.7951D+00 5.9733D-01 Trust test= 1.24D+00 RLast= 1.99D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00025 0.00261 0.01401 0.01518 0.01618 Eigenvalues --- 0.01933 0.02033 0.02125 0.02200 0.02227 Eigenvalues --- 0.02256 0.02258 0.02277 0.02405 0.04121 Eigenvalues --- 0.06891 0.07099 0.07202 0.07559 0.15532 Eigenvalues --- 0.15833 0.16000 0.16001 0.16005 0.16027 Eigenvalues --- 0.16053 0.16232 0.16313 0.16728 0.17150 Eigenvalues --- 0.21808 0.22443 0.23553 0.24291 0.24863 Eigenvalues --- 0.25001 0.25389 0.27834 0.31832 0.33343 Eigenvalues --- 0.34310 0.34503 0.34528 0.34902 0.35004 Eigenvalues --- 0.35094 0.35350 0.35743 0.35859 0.38497 Eigenvalues --- 0.42325 0.42750 0.44929 0.45789 0.46944 Eigenvalues --- 0.47042 0.47794 0.49284 0.57053 0.89069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.83470591D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.18473 0.19694 -1.34587 1.14410 -0.17990 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00611679 RMS(Int)= 0.00004689 Iteration 2 RMS(Cart)= 0.00004887 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84902 -0.00002 -0.00007 0.00002 -0.00005 2.84898 R2 2.05787 0.00000 0.00003 -0.00003 0.00001 2.05788 R3 2.06823 0.00000 0.00001 -0.00002 -0.00001 2.06822 R4 2.06841 0.00001 0.00004 0.00002 0.00006 2.06847 R5 2.66762 -0.00004 0.00005 -0.00006 -0.00002 2.66760 R6 2.63154 -0.00001 -0.00006 0.00000 -0.00006 2.63148 R7 2.64152 -0.00001 0.00009 -0.00009 0.00000 2.64152 R8 2.66349 -0.00005 -0.00003 -0.00011 -0.00014 2.66334 R9 2.62798 0.00001 -0.00004 0.00006 0.00002 2.62799 R10 2.03622 0.00000 -0.00001 0.00002 0.00001 2.03623 R11 2.61366 -0.00001 -0.00000 -0.00002 -0.00002 2.61363 R12 2.04372 0.00000 0.00002 -0.00001 0.00001 2.04373 R13 2.62109 0.00002 0.00004 0.00002 0.00006 2.62115 R14 3.63807 0.00000 -0.00009 0.00007 -0.00002 3.63805 R15 2.04484 -0.00001 0.00000 -0.00001 -0.00001 2.04483 R16 2.58807 -0.00002 0.00036 -0.00030 0.00007 2.58814 R17 1.90415 0.00003 -0.00010 0.00011 0.00001 1.90415 R18 2.86010 -0.00004 0.00028 -0.00032 -0.00004 2.86006 R19 2.31715 -0.00004 -0.00035 0.00017 -0.00018 2.31697 R20 2.06176 -0.00001 0.00019 -0.00002 0.00018 2.06194 R21 2.05883 0.00001 -0.00004 0.00001 -0.00002 2.05880 R22 2.06226 0.00003 -0.00027 0.00019 -0.00008 2.06219 A1 1.92980 0.00001 0.00020 -0.00012 0.00008 1.92988 A2 1.95075 0.00000 0.00022 -0.00008 0.00014 1.95090 A3 1.95196 -0.00002 -0.00045 0.00018 -0.00027 1.95170 A4 1.87566 -0.00000 -0.00039 0.00022 -0.00017 1.87548 A5 1.87377 0.00001 0.00036 -0.00015 0.00021 1.87399 A6 1.87826 0.00000 0.00005 -0.00004 0.00001 1.87827 A7 2.12381 -0.00008 -0.00040 0.00008 -0.00032 2.12349 A8 2.08900 0.00006 0.00023 0.00000 0.00023 2.08923 A9 2.07038 0.00001 0.00018 -0.00008 0.00009 2.07047 A10 2.09295 0.00001 -0.00012 0.00008 -0.00004 2.09290 A11 2.05039 -0.00007 -0.00017 -0.00006 -0.00023 2.05016 A12 2.13985 0.00006 0.00030 -0.00002 0.00027 2.14012 A13 2.10484 -0.00001 -0.00004 0.00001 -0.00003 2.10480 A14 2.08493 0.00000 -0.00006 0.00004 -0.00001 2.08492 A15 2.09342 0.00001 0.00010 -0.00005 0.00005 2.09347 A16 2.08015 0.00000 0.00012 -0.00004 0.00008 2.08022 A17 2.09044 -0.00001 -0.00009 0.00003 -0.00006 2.09039 A18 2.11259 0.00000 -0.00003 0.00001 -0.00002 2.11258 A19 2.11207 -0.00001 -0.00004 -0.00002 -0.00005 2.11201 A20 2.08889 0.00001 0.00002 0.00002 0.00004 2.08893 A21 2.08222 0.00000 0.00002 -0.00000 0.00002 2.08224 A22 2.10600 -0.00001 -0.00009 0.00006 -0.00003 2.10597 A23 2.07918 0.00000 0.00006 -0.00004 0.00002 2.07920 A24 2.09800 0.00000 0.00003 -0.00002 0.00001 2.09802 A25 2.26627 -0.00002 -0.00022 0.00002 -0.00021 2.26606 A26 2.01130 0.00000 -0.00009 0.00016 0.00006 2.01136 A27 2.00552 0.00002 0.00036 -0.00016 0.00019 2.00571 A28 2.00492 -0.00009 0.00023 -0.00036 -0.00013 2.00479 A29 2.16127 0.00001 -0.00031 0.00027 -0.00004 2.16123 A30 2.11700 0.00008 0.00008 0.00009 0.00016 2.11716 A31 1.89513 0.00000 0.00001 0.00000 0.00002 1.89515 A32 1.98643 0.00002 0.00029 0.00018 0.00046 1.98690 A33 1.89499 -0.00004 -0.00016 -0.00034 -0.00051 1.89449 A34 1.90306 0.00001 -0.00072 0.00044 -0.00027 1.90279 A35 1.87929 0.00002 -0.00002 -0.00013 -0.00014 1.87915 A36 1.90210 -0.00000 0.00058 -0.00017 0.00040 1.90250 D1 -3.14058 0.00001 0.00523 -0.00012 0.00511 -3.13546 D2 -0.00020 0.00001 0.00569 -0.00005 0.00563 0.00544 D3 -1.05185 0.00001 0.00502 0.00002 0.00505 -1.04680 D4 2.08853 0.00002 0.00548 0.00009 0.00556 2.09410 D5 1.05546 0.00000 0.00493 0.00004 0.00497 1.06043 D6 -2.08735 0.00001 0.00539 0.00010 0.00549 -2.08186 D7 3.14058 -0.00000 -0.00050 0.00022 -0.00028 3.14030 D8 -0.00483 -0.00000 -0.00015 -0.00010 -0.00026 -0.00509 D9 0.00019 -0.00001 -0.00095 0.00015 -0.00080 -0.00061 D10 3.13796 -0.00001 -0.00060 -0.00017 -0.00077 3.13719 D11 -3.13973 -0.00000 -0.00027 0.00005 -0.00023 -3.13996 D12 0.00108 -0.00000 -0.00064 0.00017 -0.00047 0.00061 D13 0.00069 0.00000 0.00017 0.00011 0.00027 0.00096 D14 3.14149 0.00000 -0.00020 0.00023 0.00003 3.14153 D15 -0.00109 0.00001 0.00107 -0.00032 0.00075 -0.00034 D16 -3.14122 0.00000 0.00150 -0.00082 0.00068 -3.14054 D17 -3.13867 0.00001 0.00070 0.00002 0.00072 -3.13794 D18 0.00439 0.00001 0.00114 -0.00048 0.00065 0.00504 D19 3.08593 0.00001 0.00104 -0.00006 0.00098 3.08691 D20 -0.03926 -0.00003 -0.00211 -0.00131 -0.00342 -0.04269 D21 -0.05960 0.00001 0.00140 -0.00039 0.00101 -0.05859 D22 3.09840 -0.00003 -0.00175 -0.00164 -0.00340 3.09500 D23 0.00111 -0.00000 -0.00038 0.00022 -0.00016 0.00095 D24 -3.14135 -0.00000 -0.00015 -0.00001 -0.00016 -3.14151 D25 3.14123 0.00000 -0.00081 0.00072 -0.00009 3.14114 D26 -0.00123 0.00000 -0.00058 0.00050 -0.00009 -0.00132 D27 -0.00023 -0.00000 -0.00042 0.00005 -0.00037 -0.00060 D28 3.14145 -0.00000 -0.00034 0.00006 -0.00028 3.14117 D29 -3.14094 -0.00000 -0.00065 0.00028 -0.00037 -3.14132 D30 0.00074 -0.00000 -0.00057 0.00029 -0.00028 0.00046 D31 -0.00068 0.00000 0.00053 -0.00021 0.00031 -0.00037 D32 -3.14147 0.00000 0.00089 -0.00034 0.00056 -3.14092 D33 3.14083 0.00000 0.00044 -0.00022 0.00022 3.14105 D34 0.00003 0.00000 0.00081 -0.00034 0.00047 0.00050 D35 -3.13205 0.00000 -0.00146 -0.00096 -0.00242 -3.13447 D36 0.00722 0.00000 -0.00159 -0.00025 -0.00184 0.00538 D37 -0.00682 0.00004 0.00168 0.00029 0.00197 -0.00484 D38 3.13245 0.00004 0.00155 0.00100 0.00255 3.13500 D39 -2.15340 -0.00000 0.01821 -0.00002 0.01819 -2.13521 D40 -0.03044 0.00002 0.01751 0.00066 0.01817 -0.01227 D41 2.09120 -0.00000 0.01831 0.00032 0.01863 2.10983 D42 0.99046 -0.00000 0.01833 -0.00071 0.01762 1.00808 D43 3.11342 0.00002 0.01763 -0.00003 0.01760 3.13102 D44 -1.04813 -0.00000 0.01843 -0.00037 0.01806 -1.03007 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.030246 0.001800 NO RMS Displacement 0.006117 0.001200 NO Predicted change in Energy=-8.382282D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057710 -0.056869 0.016776 2 6 0 0.036475 -0.025129 1.523905 3 6 0 1.227354 -0.016969 2.281831 4 6 0 1.164942 0.014280 3.677919 5 6 0 -0.062493 0.037931 4.331234 6 6 0 -1.225363 0.029039 3.582533 7 6 0 -1.182631 -0.002271 2.196490 8 1 0 -2.100527 -0.008255 1.623500 9 35 0 -2.932379 0.060791 4.472129 10 1 0 -0.095202 0.062083 5.411964 11 1 0 2.078560 0.021298 4.249162 12 7 0 2.447091 -0.046046 1.576315 13 6 0 3.732933 0.011418 2.044358 14 6 0 4.802382 -0.037084 0.974523 15 1 0 5.457417 -0.886176 1.175871 16 1 0 4.409025 -0.124271 -0.037710 17 1 0 5.404958 0.870015 1.044723 18 8 0 4.023699 0.097611 3.232348 19 1 0 2.362482 -0.109490 0.574245 20 1 0 -0.956243 -0.052360 -0.380412 21 1 0 0.577600 0.811196 -0.400367 22 1 0 0.554010 -0.954945 -0.364369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507613 0.000000 3 C 2.549535 1.411633 0.000000 4 C 3.825571 2.432029 1.397832 0.000000 5 C 4.317173 2.809780 2.422142 1.390675 0.000000 6 C 3.790552 2.415185 2.776646 2.392252 1.383075 7 C 2.508502 1.392520 2.411540 2.775969 2.411111 8 H 2.691081 2.139389 3.392384 3.858035 3.389327 9 Br 5.366996 4.184913 4.701790 4.173843 2.873433 10 H 5.398665 3.891265 3.398991 2.144099 1.081495 11 H 4.690739 3.405773 2.143924 1.077528 2.142690 12 N 2.853317 2.411276 1.409381 2.462577 3.727552 13 C 4.197977 3.733096 2.516968 3.043536 4.431226 14 C 4.840411 4.797481 3.806610 4.532324 5.911019 15 H 5.584629 5.499921 4.457813 5.049397 6.424927 16 H 4.352178 4.644100 3.938885 4.934488 6.253675 17 H 5.523481 5.463653 4.446296 5.063965 6.433237 18 O 5.108115 4.339561 2.955699 2.894472 4.231793 19 H 2.371817 2.513818 2.052541 3.328996 4.474059 20 H 1.088981 2.147710 3.443383 4.579730 4.796515 21 H 1.094455 2.166813 2.881357 4.196720 4.836911 22 H 1.094589 2.167482 2.887137 4.201515 4.838860 6 7 8 9 10 6 C 0.000000 7 C 1.387055 0.000000 8 H 2.145953 1.082075 0.000000 9 Br 1.925173 2.871259 2.968405 0.000000 10 H 2.150621 3.394984 4.287043 2.988789 0.000000 11 H 3.370513 3.853490 4.935559 5.016053 2.465566 12 N 4.185387 3.682582 4.548020 6.110306 4.602950 13 C 5.191434 4.917937 5.848655 7.093863 5.098819 14 C 6.568089 6.108584 6.933409 8.489367 6.609618 15 H 7.161646 6.775927 7.621918 9.063704 7.048068 16 H 6.698954 6.022719 6.719178 8.617952 7.072605 17 H 7.149047 6.744166 7.578829 9.050587 7.069463 18 O 5.261176 5.309317 6.332910 7.065792 4.660186 19 H 4.684188 3.900129 4.585808 6.577085 5.428920 20 H 3.972907 2.587312 2.308029 5.240713 5.857142 21 H 4.441389 3.240958 3.455417 6.051799 5.898900 22 H 4.439868 3.237515 3.448827 6.048002 5.901003 11 12 13 14 15 11 H 0.000000 12 N 2.698974 0.000000 13 C 2.756484 1.369582 0.000000 14 C 4.259797 2.430973 1.513480 0.000000 15 H 4.656747 3.150910 2.129269 1.091131 0.000000 16 H 4.881549 2.541728 2.193289 1.089471 1.775501 17 H 4.696133 3.141773 2.128879 1.091263 1.761862 18 O 2.196200 2.291021 1.226089 2.392126 2.693043 19 H 3.688188 1.007635 2.013451 2.473575 3.247124 20 H 5.536101 3.925749 5.279389 5.915898 6.652240 21 H 4.949236 2.852566 4.070927 4.523127 5.401685 22 H 4.956003 2.859389 4.103824 4.547941 5.140084 16 17 18 19 20 16 H 0.000000 17 H 1.775429 0.000000 18 O 3.300150 2.700035 0.000000 19 H 2.136128 3.230702 3.141344 0.000000 20 H 5.376683 6.583818 6.154214 3.453777 0.000000 21 H 3.960610 5.039357 5.057807 2.232339 1.760342 22 H 3.957002 5.371007 5.107151 2.205984 1.759483 21 22 21 H 0.000000 22 H 1.766666 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.049231 2.682905 0.016140 2 6 0 0.441920 1.303108 0.000951 3 6 0 1.243042 0.140981 -0.018413 4 6 0 0.641100 -1.120547 -0.030496 5 6 0 -0.744066 -1.243993 -0.023210 6 6 0 -1.522985 -0.101255 -0.004958 7 6 0 -0.943081 1.158704 0.006816 8 1 0 -1.564931 2.044123 0.021697 9 35 0 -3.441951 -0.255428 0.004627 10 1 0 -1.195667 -2.226641 -0.032653 11 1 0 1.259682 -2.002722 -0.044276 12 7 0 2.641516 0.315634 -0.029470 13 6 0 3.642629 -0.618194 0.009172 14 6 0 5.044895 -0.049052 -0.009452 15 1 0 5.577371 -0.464301 -0.866544 16 1 0 5.078027 1.038559 -0.063755 17 1 0 5.564123 -0.375794 0.893043 18 8 0 3.446526 -1.827541 0.057339 19 1 0 2.954782 1.272805 -0.061368 20 1 0 0.270303 3.443657 0.036342 21 1 0 1.682636 2.838110 0.895082 22 1 0 1.663032 2.867126 -0.871236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8798200 0.2700455 0.2368420 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1387210397 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.36D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.31D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000174 -0.000022 0.000018 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10955763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1285 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1555 95. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -3053.27953335 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011734 0.000021349 -0.000001694 2 6 -0.000007229 0.000005324 -0.000004006 3 6 -0.000005337 -0.000010858 0.000009865 4 6 0.000018657 -0.000009412 -0.000022540 5 6 -0.000009338 0.000004120 0.000009114 6 6 0.000008681 0.000001869 0.000004726 7 6 0.000001883 -0.000002945 0.000000004 8 1 -0.000001816 -0.000001358 0.000005598 9 35 0.000002308 0.000003599 0.000004194 10 1 0.000005691 0.000000320 0.000000451 11 1 -0.000000759 -0.000007934 0.000002672 12 7 0.000024663 0.000042340 0.000012700 13 6 -0.000008829 0.000028236 -0.000071389 14 6 0.000012777 -0.000030130 0.000030873 15 1 -0.000012124 -0.000005526 -0.000008679 16 1 -0.000025131 0.000005014 -0.000007991 17 1 -0.000003873 0.000006263 -0.000022747 18 8 0.000013966 -0.000009182 0.000064495 19 1 -0.000000497 -0.000027071 -0.000017811 20 1 -0.000002849 -0.000007648 0.000004270 21 1 0.000003695 -0.000004147 0.000008762 22 1 -0.000002805 -0.000002222 -0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071389 RMS 0.000017476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068194 RMS 0.000012860 Search for a local minimum. Step number 15 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -9.75D-07 DEPred=-8.38D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.66D-02 DXMaxT set to 1.07D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00028 0.00246 0.01201 0.01510 0.01530 Eigenvalues --- 0.01935 0.02041 0.02135 0.02204 0.02226 Eigenvalues --- 0.02256 0.02262 0.02300 0.02427 0.04125 Eigenvalues --- 0.06822 0.07099 0.07210 0.07572 0.15560 Eigenvalues --- 0.15849 0.16000 0.16001 0.16005 0.16031 Eigenvalues --- 0.16081 0.16268 0.16334 0.16778 0.17149 Eigenvalues --- 0.22048 0.22448 0.23552 0.24291 0.24882 Eigenvalues --- 0.25002 0.25474 0.27932 0.31835 0.33364 Eigenvalues --- 0.34309 0.34476 0.34520 0.34902 0.34993 Eigenvalues --- 0.35097 0.35353 0.35744 0.35860 0.38494 Eigenvalues --- 0.42317 0.42891 0.45008 0.45786 0.46953 Eigenvalues --- 0.47028 0.47778 0.49294 0.57000 0.89593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.83369433D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.41223 -0.56058 0.15477 -0.09826 0.14225 RFO-DIIS coefs: -0.05040 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00100937 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84898 -0.00000 -0.00003 0.00002 -0.00001 2.84896 R2 2.05788 -0.00000 0.00000 0.00000 0.00000 2.05788 R3 2.06822 -0.00000 0.00000 -0.00002 -0.00002 2.06820 R4 2.06847 0.00000 0.00002 -0.00000 0.00002 2.06849 R5 2.66760 0.00001 -0.00005 0.00008 0.00004 2.66764 R6 2.63148 -0.00000 -0.00001 0.00000 -0.00001 2.63147 R7 2.64152 -0.00001 -0.00002 -0.00001 -0.00003 2.64149 R8 2.66334 0.00000 -0.00008 0.00010 0.00002 2.66337 R9 2.62799 0.00001 0.00002 0.00001 0.00002 2.62801 R10 2.03623 -0.00000 0.00001 -0.00001 -0.00000 2.03623 R11 2.61363 -0.00000 -0.00001 0.00000 -0.00001 2.61363 R12 2.04373 -0.00000 0.00000 -0.00001 -0.00000 2.04373 R13 2.62115 -0.00000 0.00002 -0.00002 0.00000 2.62116 R14 3.63805 0.00000 0.00000 -0.00001 -0.00001 3.63804 R15 2.04483 0.00000 -0.00001 0.00001 0.00000 2.04483 R16 2.58814 -0.00001 -0.00001 0.00000 -0.00001 2.58813 R17 1.90415 0.00002 0.00004 -0.00001 0.00003 1.90418 R18 2.86006 -0.00002 -0.00003 -0.00002 -0.00004 2.86002 R19 2.31697 0.00007 -0.00003 0.00008 0.00005 2.31703 R20 2.06194 -0.00000 0.00001 -0.00000 0.00001 2.06195 R21 2.05880 0.00001 0.00003 -0.00001 0.00001 2.05882 R22 2.06219 0.00000 0.00000 -0.00001 -0.00000 2.06219 A1 1.92988 0.00000 0.00003 0.00000 0.00003 1.92991 A2 1.95090 -0.00001 0.00001 -0.00003 -0.00002 1.95088 A3 1.95170 -0.00000 -0.00009 0.00003 -0.00006 1.95164 A4 1.87548 0.00001 -0.00000 0.00008 0.00007 1.87556 A5 1.87399 -0.00000 0.00006 -0.00008 -0.00001 1.87397 A6 1.87827 0.00000 -0.00001 -0.00000 -0.00001 1.87826 A7 2.12349 -0.00000 -0.00015 0.00013 -0.00002 2.12347 A8 2.08923 0.00000 0.00013 -0.00012 0.00001 2.08924 A9 2.07047 0.00000 0.00002 -0.00001 0.00001 2.07048 A10 2.09290 0.00000 0.00001 -0.00002 -0.00000 2.09290 A11 2.05016 -0.00000 -0.00011 0.00014 0.00003 2.05018 A12 2.14012 -0.00000 0.00010 -0.00012 -0.00002 2.14010 A13 2.10480 -0.00000 -0.00002 0.00002 -0.00000 2.10480 A14 2.08492 0.00001 -0.00000 0.00004 0.00004 2.08495 A15 2.09347 -0.00000 0.00002 -0.00006 -0.00003 2.09343 A16 2.08022 -0.00000 0.00002 -0.00002 -0.00000 2.08022 A17 2.09039 -0.00000 -0.00002 0.00001 -0.00001 2.09038 A18 2.11258 0.00000 -0.00000 0.00001 0.00001 2.11259 A19 2.11201 0.00000 -0.00002 0.00003 0.00001 2.11202 A20 2.08893 0.00000 0.00002 -0.00001 0.00001 2.08894 A21 2.08224 -0.00000 0.00000 -0.00002 -0.00002 2.08222 A22 2.10597 -0.00000 -0.00001 -0.00001 -0.00002 2.10595 A23 2.07920 0.00000 0.00001 0.00001 0.00002 2.07922 A24 2.09802 -0.00000 0.00000 -0.00001 -0.00001 2.09801 A25 2.26606 0.00002 -0.00007 0.00016 0.00008 2.26615 A26 2.01136 -0.00001 0.00003 -0.00006 -0.00003 2.01133 A27 2.00571 -0.00001 0.00005 -0.00010 -0.00004 2.00566 A28 2.00479 -0.00006 -0.00025 0.00015 -0.00010 2.00470 A29 2.16123 0.00002 0.00001 -0.00001 0.00000 2.16123 A30 2.11716 0.00003 0.00024 -0.00015 0.00009 2.11725 A31 1.89515 0.00000 0.00003 0.00000 0.00003 1.89518 A32 1.98690 -0.00004 -0.00006 -0.00017 -0.00023 1.98667 A33 1.89449 0.00002 -0.00004 0.00020 0.00016 1.89465 A34 1.90279 0.00001 -0.00005 0.00004 -0.00001 1.90278 A35 1.87915 0.00001 0.00011 -0.00001 0.00011 1.87925 A36 1.90250 -0.00000 0.00002 -0.00006 -0.00004 1.90246 D1 -3.13546 -0.00000 0.00084 -0.00002 0.00082 -3.13464 D2 0.00544 -0.00000 0.00101 -0.00020 0.00081 0.00625 D3 -1.04680 0.00000 0.00086 0.00006 0.00092 -1.04588 D4 2.09410 0.00000 0.00104 -0.00012 0.00092 2.09502 D5 1.06043 -0.00000 0.00080 0.00005 0.00085 1.06128 D6 -2.08186 -0.00000 0.00097 -0.00012 0.00085 -2.08101 D7 3.14030 -0.00000 -0.00002 -0.00009 -0.00010 3.14019 D8 -0.00509 -0.00000 -0.00012 -0.00007 -0.00019 -0.00528 D9 -0.00061 0.00000 -0.00019 0.00009 -0.00010 -0.00071 D10 3.13719 -0.00000 -0.00029 0.00010 -0.00019 3.13701 D11 -3.13996 0.00000 -0.00007 0.00022 0.00015 -3.13981 D12 0.00061 0.00000 -0.00011 0.00016 0.00005 0.00066 D13 0.00096 0.00000 0.00010 0.00004 0.00014 0.00110 D14 3.14153 0.00000 0.00005 -0.00001 0.00005 3.14157 D15 -0.00034 -0.00000 0.00015 -0.00017 -0.00002 -0.00036 D16 -3.14054 -0.00000 0.00007 -0.00011 -0.00004 -3.14059 D17 -3.13794 0.00000 0.00026 -0.00019 0.00008 -3.13787 D18 0.00504 -0.00000 0.00018 -0.00013 0.00005 0.00509 D19 3.08691 0.00000 0.00034 -0.00049 -0.00014 3.08676 D20 -0.04269 -0.00002 -0.00086 -0.00096 -0.00182 -0.04451 D21 -0.05859 -0.00000 0.00023 -0.00047 -0.00023 -0.05882 D22 3.09500 -0.00002 -0.00097 -0.00094 -0.00191 3.09309 D23 0.00095 0.00000 -0.00003 0.00011 0.00009 0.00104 D24 -3.14151 0.00000 -0.00004 0.00009 0.00005 -3.14146 D25 3.14114 0.00000 0.00006 0.00006 0.00011 3.14126 D26 -0.00132 0.00000 0.00004 0.00003 0.00007 -0.00124 D27 -0.00060 0.00000 -0.00007 0.00002 -0.00005 -0.00065 D28 3.14117 -0.00000 -0.00005 0.00003 -0.00002 3.14115 D29 -3.14132 0.00000 -0.00005 0.00004 -0.00001 -3.14132 D30 0.00046 0.00000 -0.00004 0.00006 0.00002 0.00048 D31 -0.00037 -0.00000 0.00003 -0.00010 -0.00007 -0.00043 D32 -3.14092 -0.00000 0.00007 -0.00005 0.00003 -3.14089 D33 3.14105 -0.00000 0.00002 -0.00011 -0.00010 3.14095 D34 0.00050 -0.00000 0.00006 -0.00006 0.00000 0.00050 D35 -3.13447 -0.00003 -0.00074 -0.00075 -0.00149 -3.13596 D36 0.00538 -0.00001 -0.00042 -0.00073 -0.00115 0.00422 D37 -0.00484 -0.00001 0.00045 -0.00027 0.00018 -0.00466 D38 3.13500 0.00001 0.00077 -0.00026 0.00052 3.13552 D39 -2.13521 0.00002 0.00267 0.00002 0.00269 -2.13252 D40 -0.01227 0.00001 0.00259 -0.00003 0.00255 -0.00972 D41 2.10983 -0.00000 0.00254 -0.00008 0.00246 2.11229 D42 1.00808 0.00000 0.00236 0.00001 0.00236 1.01045 D43 3.13102 -0.00001 0.00227 -0.00005 0.00222 3.13325 D44 -1.03007 -0.00002 0.00223 -0.00010 0.00213 -1.02793 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005156 0.001800 NO RMS Displacement 0.001009 0.001200 YES Predicted change in Energy=-8.677727D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057773 -0.056507 0.016787 2 6 0 0.036488 -0.025026 1.523914 3 6 0 1.227373 -0.016529 2.281860 4 6 0 1.164933 0.014590 3.677935 5 6 0 -0.062529 0.037798 4.331238 6 6 0 -1.225381 0.028487 3.582521 7 6 0 -1.182633 -0.002749 2.196475 8 1 0 -2.100531 -0.009037 1.623486 9 35 0 -2.932424 0.059590 4.472076 10 1 0 -0.095253 0.061899 5.411967 11 1 0 2.078521 0.021830 4.249223 12 7 0 2.447153 -0.045252 1.576383 13 6 0 3.732996 0.012724 2.044351 14 6 0 4.802330 -0.037579 0.974517 15 1 0 5.455632 -0.888093 1.175520 16 1 0 4.408566 -0.123710 -0.037656 17 1 0 5.406727 0.868302 1.044776 18 8 0 4.023780 0.100340 3.232263 19 1 0 2.362592 -0.110372 0.574403 20 1 0 -0.956149 -0.051493 -0.380477 21 1 0 0.578143 0.811354 -0.400153 22 1 0 0.553688 -0.954770 -0.364442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507605 0.000000 3 C 2.549533 1.411652 0.000000 4 C 3.825554 2.432029 1.397817 0.000000 5 C 4.317158 2.809773 2.422137 1.390685 0.000000 6 C 3.790536 2.415169 2.776643 2.392258 1.383072 7 C 2.508493 1.392513 2.411558 2.775985 2.411118 8 H 2.691099 2.139397 3.392412 3.858053 3.389331 9 Br 5.366969 4.184885 4.701781 4.173849 2.873431 10 H 5.398648 3.891256 3.398979 2.144102 1.081493 11 H 4.690744 3.405790 2.143932 1.077528 2.142680 12 N 2.853349 2.411320 1.409392 2.462558 3.727550 13 C 4.197984 3.733155 2.517024 3.043608 4.431308 14 C 4.840292 4.797421 3.806561 4.532312 5.911016 15 H 5.583106 5.498489 4.456656 5.048467 6.423856 16 H 4.351652 4.643630 3.938481 4.934156 6.253320 17 H 5.524793 5.465078 4.447505 5.065094 6.434542 18 O 5.108140 4.339663 2.955811 2.894648 4.231971 19 H 2.371924 2.513884 2.052544 3.328951 4.474033 20 H 1.088982 2.147727 3.443403 4.579745 4.796539 21 H 1.094444 2.166785 2.880987 4.196423 4.836829 22 H 1.094598 2.167443 2.887398 4.201678 4.838836 6 7 8 9 10 6 C 0.000000 7 C 1.387056 0.000000 8 H 2.145952 1.082077 0.000000 9 Br 1.925168 2.871238 2.968369 0.000000 10 H 2.150623 3.394991 4.287045 2.988802 0.000000 11 H 3.370505 3.853506 4.935578 5.016040 2.465538 12 N 4.185395 3.682617 4.548072 6.110309 4.602936 13 C 5.191504 4.918007 5.848729 7.093931 5.098897 14 C 6.568055 6.108534 6.933359 8.489333 6.609628 15 H 7.160286 6.774419 7.620302 9.062277 7.047148 16 H 6.698522 6.022249 6.718696 8.617506 7.072286 17 H 7.150545 6.745726 7.580472 9.052173 7.070675 18 O 5.261324 5.309447 6.333034 7.065944 4.660368 19 H 4.684186 3.900169 4.585881 6.577076 5.428877 20 H 3.972937 2.587345 2.308090 5.240732 5.857167 21 H 4.441539 3.241231 3.455931 6.052094 5.898804 22 H 4.439640 3.237199 3.448355 6.047629 5.900987 11 12 13 14 15 11 H 0.000000 12 N 2.698975 0.000000 13 C 2.756598 1.369580 0.000000 14 C 4.259855 2.430877 1.513457 0.000000 15 H 4.656231 3.149924 2.129275 1.091137 0.000000 16 H 4.881355 2.541342 2.193117 1.089478 1.775507 17 H 4.697015 3.142653 2.128976 1.091261 1.761933 18 O 2.196453 2.291046 1.226118 2.392191 2.693954 19 H 3.688154 1.007648 2.013432 2.473401 3.245472 20 H 5.536129 3.925786 5.279393 5.915765 6.650711 21 H 4.948857 2.851958 4.070197 4.522627 5.400070 22 H 4.956287 2.859936 4.104428 4.548078 5.138578 16 17 18 19 20 16 H 0.000000 17 H 1.775408 0.000000 18 O 3.300095 2.699520 0.000000 19 H 2.135604 3.231999 3.141364 0.000000 20 H 5.376142 6.585101 6.154237 3.453882 0.000000 21 H 3.959531 5.040465 5.056916 2.232397 1.760382 22 H 3.956960 5.372288 5.107943 2.206030 1.759481 21 22 21 H 0.000000 22 H 1.766655 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.049233 2.682855 0.016838 2 6 0 0.441900 1.303080 0.001292 3 6 0 1.243032 0.140940 -0.018168 4 6 0 0.641090 -1.120570 -0.030459 5 6 0 -0.744087 -1.244007 -0.023270 6 6 0 -1.522995 -0.101266 -0.005012 7 6 0 -0.943096 1.158695 0.006919 8 1 0 -1.564957 2.044109 0.021828 9 35 0 -3.441959 -0.255408 0.004407 10 1 0 -1.195686 -2.226654 -0.032829 11 1 0 1.259638 -2.002768 -0.044349 12 7 0 2.641522 0.315558 -0.029212 13 6 0 3.642687 -0.618207 0.009501 14 6 0 5.044848 -0.048938 -0.011188 15 1 0 5.575654 -0.462979 -0.869905 16 1 0 5.077538 1.038756 -0.064240 17 1 0 5.565987 -0.376568 0.889881 18 8 0 3.446654 -1.827544 0.058916 19 1 0 2.954786 1.272689 -0.062691 20 1 0 0.270351 3.443632 0.037899 21 1 0 1.683234 2.837539 0.895430 22 1 0 1.662475 2.867488 -0.870849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8798379 0.2700427 0.2368409 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1369140438 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.36D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.31D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000005 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10921392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 938 265. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 73. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1139 730. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -3053.27953353 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004430 0.000009709 -0.000000951 2 6 0.000005629 0.000009736 -0.000002504 3 6 -0.000005538 -0.000005810 0.000005487 4 6 0.000009730 -0.000008109 -0.000011935 5 6 -0.000002906 0.000000986 0.000005975 6 6 0.000006818 0.000000762 0.000006247 7 6 0.000002641 0.000003985 0.000003526 8 1 0.000000688 -0.000000790 0.000005059 9 35 0.000000807 0.000003342 0.000006481 10 1 0.000004625 -0.000000510 0.000001292 11 1 0.000003496 -0.000003400 0.000000445 12 7 0.000009767 0.000016996 -0.000003524 13 6 -0.000010034 0.000009204 -0.000021648 14 6 0.000002831 -0.000002304 0.000009183 15 1 -0.000008480 -0.000005603 -0.000006925 16 1 -0.000007873 -0.000002654 -0.000010061 17 1 -0.000004797 -0.000004249 -0.000012024 18 8 0.000005047 -0.000000253 0.000025830 19 1 -0.000003148 -0.000014376 -0.000006831 20 1 -0.000002007 -0.000006303 0.000005364 21 1 0.000000376 -0.000000406 0.000005786 22 1 -0.000003242 0.000000049 -0.000004273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025830 RMS 0.000007473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029244 RMS 0.000006241 Search for a local minimum. Step number 16 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -1.88D-07 DEPred=-8.68D-08 R= 2.16D+00 Trust test= 2.16D+00 RLast= 7.11D-03 DXMaxT set to 1.07D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00023 0.00275 0.00587 0.01522 0.01594 Eigenvalues --- 0.01824 0.01983 0.02100 0.02193 0.02223 Eigenvalues --- 0.02248 0.02257 0.02267 0.02400 0.04029 Eigenvalues --- 0.06820 0.07105 0.07184 0.07517 0.15548 Eigenvalues --- 0.15875 0.15999 0.16002 0.16014 0.16024 Eigenvalues --- 0.16089 0.16188 0.16340 0.16806 0.17168 Eigenvalues --- 0.22141 0.22498 0.23560 0.24820 0.24842 Eigenvalues --- 0.25007 0.25570 0.27739 0.31858 0.33223 Eigenvalues --- 0.34307 0.34511 0.34554 0.34901 0.34985 Eigenvalues --- 0.35033 0.35415 0.35747 0.35857 0.38697 Eigenvalues --- 0.42310 0.43014 0.45268 0.45882 0.46950 Eigenvalues --- 0.47038 0.47766 0.49340 0.57298 0.88068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.84475553D-07. 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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.70097 -2.00000 0.38055 -0.08151 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00239926 RMS(Int)= 0.00000504 Iteration 2 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84896 0.00000 -0.00000 0.00000 -0.00000 2.84896 R2 2.05788 -0.00000 -0.00000 -0.00001 -0.00001 2.05787 R3 2.06820 -0.00000 -0.00003 0.00001 -0.00002 2.06817 R4 2.06849 0.00000 0.00001 0.00002 0.00003 2.06852 R5 2.66764 -0.00001 0.00008 -0.00012 -0.00004 2.66760 R6 2.63147 0.00000 -0.00001 0.00000 -0.00001 2.63146 R7 2.64149 -0.00001 -0.00005 -0.00000 -0.00005 2.64144 R8 2.66337 -0.00001 0.00010 -0.00011 -0.00001 2.66335 R9 2.62801 0.00000 0.00003 0.00000 0.00003 2.62804 R10 2.03623 0.00000 -0.00001 0.00001 0.00001 2.03624 R11 2.61363 -0.00000 -0.00000 -0.00001 -0.00002 2.61361 R12 2.04373 -0.00000 -0.00001 0.00000 -0.00000 2.04372 R13 2.62116 0.00000 -0.00002 0.00004 0.00003 2.62118 R14 3.63804 0.00000 -0.00002 0.00004 0.00003 3.63807 R15 2.04483 -0.00000 0.00001 -0.00002 -0.00001 2.04482 R16 2.58813 -0.00001 -0.00005 -0.00003 -0.00008 2.58805 R17 1.90418 0.00001 0.00001 0.00002 0.00003 1.90421 R18 2.86002 -0.00001 -0.00006 0.00000 -0.00006 2.85996 R19 2.31703 0.00003 0.00015 -0.00005 0.00009 2.31712 R20 2.06195 -0.00000 0.00004 0.00002 0.00006 2.06201 R21 2.05882 0.00001 -0.00001 0.00004 0.00003 2.05885 R22 2.06219 -0.00000 -0.00002 -0.00006 -0.00008 2.06211 A1 1.92991 -0.00000 0.00003 -0.00003 -0.00001 1.92991 A2 1.95088 -0.00001 -0.00008 -0.00002 -0.00009 1.95078 A3 1.95164 0.00001 0.00001 0.00005 0.00006 1.95170 A4 1.87556 0.00001 0.00017 0.00001 0.00018 1.87574 A5 1.87397 -0.00000 -0.00010 0.00000 -0.00010 1.87387 A6 1.87826 -0.00000 -0.00002 -0.00002 -0.00004 1.87822 A7 2.12347 0.00000 0.00009 -0.00012 -0.00003 2.12345 A8 2.08924 0.00001 -0.00008 0.00015 0.00007 2.08930 A9 2.07048 -0.00001 -0.00001 -0.00003 -0.00004 2.07043 A10 2.09290 0.00001 0.00000 0.00006 0.00006 2.09296 A11 2.05018 -0.00000 0.00012 -0.00014 -0.00003 2.05015 A12 2.14010 -0.00000 -0.00012 0.00009 -0.00003 2.14007 A13 2.10480 -0.00000 0.00001 -0.00001 -0.00000 2.10479 A14 2.08495 0.00000 0.00006 -0.00004 0.00003 2.08498 A15 2.09343 -0.00000 -0.00007 0.00005 -0.00002 2.09341 A16 2.08022 -0.00000 -0.00002 -0.00001 -0.00003 2.08019 A17 2.09038 0.00000 0.00000 0.00001 0.00001 2.09039 A18 2.11259 0.00000 0.00002 0.00000 0.00002 2.11261 A19 2.11202 -0.00000 0.00004 -0.00003 0.00001 2.11204 A20 2.08894 0.00000 -0.00000 0.00001 0.00000 2.08894 A21 2.08222 -0.00000 -0.00004 0.00002 -0.00002 2.08220 A22 2.10595 0.00000 -0.00002 0.00003 0.00001 2.10596 A23 2.07922 -0.00000 0.00003 -0.00003 0.00000 2.07922 A24 2.09801 -0.00000 -0.00001 0.00000 -0.00001 2.09800 A25 2.26615 -0.00001 0.00019 -0.00023 -0.00003 2.26611 A26 2.01133 0.00000 -0.00008 0.00009 0.00001 2.01135 A27 2.00566 0.00000 -0.00011 0.00014 0.00004 2.00570 A28 2.00470 -0.00002 0.00011 -0.00018 -0.00007 2.00463 A29 2.16123 0.00001 0.00001 -0.00001 0.00000 2.16123 A30 2.11725 0.00002 -0.00012 0.00019 0.00007 2.11732 A31 1.89518 -0.00000 -0.00002 -0.00008 -0.00010 1.89508 A32 1.98667 -0.00001 -0.00017 0.00010 -0.00007 1.98660 A33 1.89465 0.00001 0.00024 -0.00005 0.00019 1.89484 A34 1.90278 0.00000 -0.00001 -0.00017 -0.00018 1.90260 A35 1.87925 0.00000 -0.00001 0.00008 0.00007 1.87933 A36 1.90246 -0.00000 -0.00003 0.00012 0.00009 1.90255 D1 -3.13464 -0.00000 -0.00005 0.00005 -0.00001 -3.13465 D2 0.00625 -0.00000 -0.00026 0.00023 -0.00003 0.00623 D3 -1.04588 0.00000 0.00013 0.00003 0.00015 -1.04572 D4 2.09502 -0.00000 -0.00007 0.00021 0.00013 2.09515 D5 1.06128 -0.00000 0.00005 0.00003 0.00008 1.06136 D6 -2.08101 -0.00000 -0.00015 0.00021 0.00006 -2.08095 D7 3.14019 0.00000 -0.00014 0.00004 -0.00011 3.14008 D8 -0.00528 -0.00000 -0.00021 -0.00008 -0.00029 -0.00557 D9 -0.00071 0.00000 0.00005 -0.00014 -0.00009 -0.00080 D10 3.13701 -0.00000 -0.00001 -0.00026 -0.00027 3.13673 D11 -3.13981 0.00000 0.00034 -0.00020 0.00014 -3.13967 D12 0.00066 0.00000 0.00024 -0.00009 0.00016 0.00081 D13 0.00110 0.00000 0.00015 -0.00002 0.00012 0.00123 D14 3.14157 0.00000 0.00005 0.00009 0.00014 -3.14147 D15 -0.00036 -0.00000 -0.00022 0.00023 0.00001 -0.00035 D16 -3.14059 -0.00000 -0.00019 0.00012 -0.00007 -3.14066 D17 -3.13787 0.00000 -0.00015 0.00035 0.00020 -3.13767 D18 0.00509 0.00000 -0.00013 0.00025 0.00012 0.00521 D19 3.08676 -0.00000 -0.00061 -0.00068 -0.00129 3.08547 D20 -0.04451 -0.00001 -0.00239 -0.00133 -0.00372 -0.04823 D21 -0.05882 -0.00001 -0.00068 -0.00080 -0.00148 -0.06030 D22 3.09309 -0.00002 -0.00246 -0.00145 -0.00391 3.08918 D23 0.00104 0.00000 0.00018 -0.00014 0.00005 0.00109 D24 -3.14146 -0.00000 0.00013 -0.00014 -0.00001 -3.14147 D25 3.14126 0.00000 0.00015 -0.00003 0.00012 3.14138 D26 -0.00124 0.00000 0.00010 -0.00003 0.00007 -0.00117 D27 -0.00065 0.00000 0.00002 -0.00003 -0.00001 -0.00066 D28 3.14115 0.00000 0.00006 -0.00002 0.00004 3.14119 D29 -3.14132 0.00000 0.00007 -0.00003 0.00004 -3.14128 D30 0.00048 0.00000 0.00011 -0.00002 0.00009 0.00057 D31 -0.00043 -0.00000 -0.00019 0.00011 -0.00007 -0.00051 D32 -3.14089 -0.00000 -0.00009 -0.00000 -0.00009 -3.14098 D33 3.14095 -0.00000 -0.00022 0.00010 -0.00012 3.14083 D34 0.00050 -0.00000 -0.00013 -0.00001 -0.00014 0.00036 D35 -3.13596 -0.00001 -0.00208 -0.00072 -0.00280 -3.13877 D36 0.00422 -0.00001 -0.00164 -0.00054 -0.00218 0.00204 D37 -0.00466 -0.00001 -0.00031 -0.00007 -0.00038 -0.00505 D38 3.13552 0.00000 0.00013 0.00011 0.00024 3.13576 D39 -2.13252 0.00001 0.00560 0.00190 0.00751 -2.12501 D40 -0.00972 0.00000 0.00547 0.00170 0.00717 -0.00255 D41 2.11229 0.00000 0.00550 0.00188 0.00737 2.11966 D42 1.01045 0.00000 0.00517 0.00173 0.00690 1.01735 D43 3.13325 -0.00000 0.00504 0.00152 0.00656 3.13981 D44 -1.02793 -0.00001 0.00507 0.00170 0.00677 -1.02116 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.012882 0.001800 NO RMS Displacement 0.002399 0.001200 NO Predicted change in Energy=-8.603843D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057842 -0.055926 0.016756 2 6 0 0.036498 -0.024864 1.523888 3 6 0 1.227360 -0.015906 2.281828 4 6 0 1.164983 0.014931 3.677886 5 6 0 -0.062471 0.037404 4.331263 6 6 0 -1.225324 0.027583 3.582569 7 6 0 -1.182605 -0.003425 2.196504 8 1 0 -2.100522 -0.010203 1.623558 9 35 0 -2.932384 0.057726 4.472156 10 1 0 -0.095166 0.061288 5.411995 11 1 0 2.078588 0.022459 4.249152 12 7 0 2.447128 -0.044122 1.576322 13 6 0 3.732878 0.015716 2.044187 14 6 0 4.802229 -0.038479 0.974607 15 1 0 5.450981 -0.892756 1.174553 16 1 0 4.408256 -0.121300 -0.037778 17 1 0 5.411332 0.864087 1.046219 18 8 0 4.023559 0.107156 3.231886 19 1 0 2.362628 -0.112636 0.574548 20 1 0 -0.956069 -0.051379 -0.380527 21 1 0 0.577884 0.812285 -0.399832 22 1 0 0.554193 -0.953841 -0.364770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507604 0.000000 3 C 2.549495 1.411632 0.000000 4 C 3.825527 2.432030 1.397791 0.000000 5 C 4.317193 2.809809 2.422125 1.390701 0.000000 6 C 3.790582 2.415184 2.776594 2.392240 1.383064 7 C 2.508539 1.392510 2.411507 2.775968 2.411133 8 H 2.691178 2.139393 3.392366 3.858033 3.389334 9 Br 5.367025 4.184897 4.701747 4.173861 2.873441 10 H 5.398681 3.891290 3.398968 2.144123 1.081491 11 H 4.690707 3.405794 2.143927 1.077532 2.142685 12 N 2.853257 2.411277 1.409386 2.462509 3.727523 13 C 4.197797 3.733040 2.516962 3.043527 4.431237 14 C 4.840144 4.797300 3.806446 4.532122 5.910855 15 H 5.579133 5.494716 4.453527 5.045825 6.420916 16 H 4.351247 4.643315 3.938246 4.933917 6.253087 17 H 5.528659 5.468751 4.450476 5.067367 6.437191 18 O 5.107893 4.339509 2.955755 2.894629 4.231918 19 H 2.372001 2.513928 2.052559 3.328864 4.473983 20 H 1.088976 2.147717 3.443363 4.579735 4.796599 21 H 1.094431 2.166707 2.880802 4.196218 4.836709 22 H 1.094614 2.167495 2.887448 4.201743 4.838963 6 7 8 9 10 6 C 0.000000 7 C 1.387070 0.000000 8 H 2.145956 1.082075 0.000000 9 Br 1.925182 2.871246 2.968353 0.000000 10 H 2.150626 3.395010 4.287053 2.988831 0.000000 11 H 3.370488 3.853493 4.935562 5.016055 2.465547 12 N 4.185340 3.682559 4.548022 6.110268 4.602908 13 C 5.191390 4.917880 5.848603 7.093836 5.098837 14 C 6.567894 6.108396 6.933247 8.489190 6.609452 15 H 7.156718 6.770506 7.616148 9.058609 7.044563 16 H 6.698231 6.021930 6.718376 8.617224 7.072070 17 H 7.153881 6.749499 7.584567 9.055653 7.072907 18 O 5.261186 5.309274 6.332840 7.065823 4.660352 19 H 4.684150 3.900173 4.585916 6.577045 5.428803 20 H 3.973017 2.587413 2.308208 5.240826 5.857232 21 H 4.441491 3.241245 3.456075 6.052075 5.898672 22 H 4.439748 3.237265 3.448393 6.047755 5.901116 11 12 13 14 15 11 H 0.000000 12 N 2.698939 0.000000 13 C 2.756554 1.369538 0.000000 14 C 4.259645 2.430760 1.513423 0.000000 15 H 4.654440 3.147179 2.129193 1.091168 0.000000 16 H 4.881167 2.541122 2.193054 1.089494 1.775434 17 H 4.698329 3.145212 2.129056 1.091219 1.761971 18 O 2.196569 2.291051 1.226167 2.392247 2.696290 19 H 3.688041 1.007664 2.013430 2.473297 3.241375 20 H 5.536110 3.925692 5.279201 5.915619 6.646538 21 H 4.948635 2.851787 4.069612 4.523049 5.397492 22 H 4.956331 2.859830 4.104529 4.547266 5.133398 16 17 18 19 20 16 H 0.000000 17 H 1.775443 0.000000 18 O 3.300135 2.697406 0.000000 19 H 2.135324 3.235901 3.141408 0.000000 20 H 5.375718 6.589193 6.153970 3.453936 0.000000 21 H 3.959092 5.045390 5.055617 2.233877 1.760483 22 H 3.956494 5.374714 5.108635 2.204627 1.759425 21 22 21 H 0.000000 22 H 1.766633 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.049365 2.682802 0.018355 2 6 0 0.441943 1.303078 0.001942 3 6 0 1.243019 0.140933 -0.018086 4 6 0 0.641113 -1.120558 -0.031045 5 6 0 -0.744079 -1.244019 -0.023974 6 6 0 -1.522960 -0.101278 -0.005221 7 6 0 -0.943050 1.158686 0.007336 8 1 0 -1.564916 2.044087 0.022544 9 35 0 -3.441942 -0.255380 0.004105 10 1 0 -1.195675 -2.226659 -0.034061 11 1 0 1.259657 -2.002755 -0.045433 12 7 0 2.641503 0.315544 -0.029220 13 6 0 3.642608 -0.618188 0.010355 14 6 0 5.044719 -0.049057 -0.014617 15 1 0 5.571345 -0.459779 -0.877531 16 1 0 5.077267 1.038841 -0.063779 17 1 0 5.570130 -0.380164 0.882639 18 8 0 3.446529 -1.827429 0.063040 19 1 0 2.954775 1.272578 -0.065733 20 1 0 0.270531 3.443610 0.039748 21 1 0 1.683362 2.836788 0.897055 22 1 0 1.662686 2.867996 -0.869181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8798512 0.2700481 0.2368479 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1421622149 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.37D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.32D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000045 -0.000008 0.000006 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. Inv3: Mode=1 IEnd= 10887075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 819 184. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 882 256. Error on total polarization charges = 0.01954 SCF Done: E(RB3LYP) = -3053.27953374 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003096 0.000000029 0.000004398 2 6 -0.000002063 0.000007074 0.000003363 3 6 0.000005687 0.000012445 -0.000003496 4 6 -0.000003374 -0.000014373 0.000012388 5 6 0.000009856 0.000000658 -0.000001651 6 6 -0.000001841 0.000002962 -0.000003479 7 6 -0.000003256 0.000000092 0.000006147 8 1 -0.000001747 0.000003899 0.000003912 9 35 0.000004907 0.000001928 0.000005054 10 1 0.000004290 -0.000000444 0.000002272 11 1 0.000002858 0.000004165 -0.000002654 12 7 -0.000004366 -0.000023956 -0.000012253 13 6 0.000008548 -0.000001755 0.000036938 14 6 0.000005430 0.000020168 -0.000012067 15 1 -0.000000581 -0.000007580 -0.000007048 16 1 -0.000001688 -0.000009752 -0.000001982 17 1 -0.000000783 -0.000007151 -0.000003050 18 8 -0.000003391 0.000003455 -0.000034587 19 1 -0.000001177 0.000002022 0.000005064 20 1 -0.000003849 0.000001539 0.000001577 21 1 -0.000004440 0.000002744 0.000000412 22 1 -0.000005923 0.000001829 0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036938 RMS 0.000009007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030975 RMS 0.000005013 Search for a local minimum. Step number 17 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -2.07D-07 DEPred=-8.60D-08 R= 2.40D+00 Trust test= 2.40D+00 RLast= 1.86D-02 DXMaxT set to 1.07D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00021 0.00254 0.00357 0.01523 0.01629 Eigenvalues --- 0.01887 0.01985 0.02097 0.02198 0.02230 Eigenvalues --- 0.02256 0.02261 0.02297 0.02426 0.04174 Eigenvalues --- 0.06917 0.07125 0.07187 0.07533 0.15525 Eigenvalues --- 0.15749 0.16000 0.16002 0.16017 0.16024 Eigenvalues --- 0.16089 0.16201 0.16319 0.16680 0.17157 Eigenvalues --- 0.22134 0.22517 0.23560 0.24515 0.24919 Eigenvalues --- 0.25009 0.25775 0.27747 0.31849 0.33365 Eigenvalues --- 0.34311 0.34513 0.34620 0.34907 0.34985 Eigenvalues --- 0.35061 0.35522 0.35750 0.35860 0.38975 Eigenvalues --- 0.42329 0.43247 0.45342 0.46065 0.46955 Eigenvalues --- 0.47097 0.47776 0.49694 0.57188 0.90418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.06728968D-08. 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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.21610 0.36287 -0.69296 0.11399 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00074148 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84896 -0.00000 -0.00000 -0.00000 -0.00001 2.84895 R2 2.05787 0.00000 -0.00000 0.00000 0.00000 2.05787 R3 2.06817 0.00000 -0.00002 0.00001 -0.00001 2.06817 R4 2.06852 -0.00000 0.00001 -0.00001 0.00000 2.06852 R5 2.66760 0.00001 0.00001 0.00000 0.00002 2.66762 R6 2.63146 0.00000 -0.00000 0.00000 -0.00000 2.63146 R7 2.64144 0.00001 -0.00003 0.00002 -0.00001 2.64144 R8 2.66335 0.00001 0.00003 -0.00000 0.00002 2.66338 R9 2.62804 -0.00000 0.00002 -0.00001 0.00000 2.62805 R10 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 R11 2.61361 0.00000 -0.00000 0.00000 0.00000 2.61361 R12 2.04372 0.00000 -0.00000 0.00000 -0.00000 2.04372 R13 2.62118 -0.00001 -0.00000 -0.00001 -0.00001 2.62118 R14 3.63807 -0.00000 0.00000 -0.00001 -0.00000 3.63806 R15 2.04482 0.00000 0.00000 0.00000 0.00000 2.04483 R16 2.58805 0.00001 -0.00003 0.00003 0.00000 2.58805 R17 1.90421 -0.00001 0.00002 -0.00002 0.00000 1.90421 R18 2.85996 0.00001 -0.00003 0.00002 -0.00001 2.85995 R19 2.31712 -0.00003 0.00007 -0.00007 0.00001 2.31713 R20 2.06201 0.00000 -0.00000 0.00001 0.00001 2.06202 R21 2.05885 -0.00000 0.00002 -0.00001 0.00001 2.05885 R22 2.06211 -0.00000 -0.00001 -0.00000 -0.00001 2.06209 A1 1.92991 0.00000 0.00001 -0.00001 0.00000 1.92991 A2 1.95078 0.00000 -0.00005 0.00001 -0.00003 1.95075 A3 1.95170 0.00000 0.00001 0.00001 0.00002 1.95172 A4 1.87574 -0.00000 0.00010 -0.00004 0.00006 1.87580 A5 1.87387 -0.00000 -0.00005 0.00000 -0.00005 1.87382 A6 1.87822 0.00000 -0.00002 0.00002 -0.00000 1.87822 A7 2.12345 0.00001 0.00002 -0.00001 0.00001 2.12346 A8 2.08930 -0.00001 -0.00001 -0.00001 -0.00002 2.08929 A9 2.07043 0.00000 -0.00001 0.00002 0.00001 2.07044 A10 2.09296 -0.00001 0.00002 -0.00002 -0.00001 2.09295 A11 2.05015 0.00001 0.00004 -0.00001 0.00003 2.05018 A12 2.14007 -0.00000 -0.00005 0.00003 -0.00002 2.14005 A13 2.10479 0.00000 0.00000 0.00000 0.00000 2.10480 A14 2.08498 -0.00000 0.00003 -0.00002 0.00001 2.08499 A15 2.09341 0.00000 -0.00003 0.00002 -0.00001 2.09340 A16 2.08019 0.00000 -0.00002 0.00002 -0.00000 2.08018 A17 2.09039 -0.00000 0.00000 -0.00000 -0.00000 2.09039 A18 2.11261 -0.00000 0.00001 -0.00001 0.00000 2.11261 A19 2.11204 0.00000 0.00002 -0.00001 0.00001 2.11205 A20 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08895 A21 2.08220 0.00000 -0.00002 0.00001 -0.00001 2.08219 A22 2.10596 -0.00000 -0.00000 -0.00000 -0.00001 2.10595 A23 2.07922 0.00000 0.00001 -0.00000 0.00001 2.07923 A24 2.09800 0.00000 -0.00001 0.00000 -0.00000 2.09800 A25 2.26611 -0.00000 0.00007 -0.00005 0.00001 2.26613 A26 2.01135 0.00000 -0.00002 0.00002 0.00000 2.01135 A27 2.00570 0.00000 -0.00004 0.00003 -0.00001 2.00569 A28 2.00463 0.00000 -0.00006 0.00004 -0.00002 2.00461 A29 2.16123 0.00000 0.00001 -0.00000 0.00000 2.16124 A30 2.11732 -0.00000 0.00005 -0.00004 0.00001 2.11734 A31 1.89508 -0.00000 -0.00001 -0.00003 -0.00003 1.89505 A32 1.98660 0.00000 -0.00020 0.00015 -0.00005 1.98655 A33 1.89484 0.00000 0.00019 -0.00012 0.00007 1.89491 A34 1.90260 -0.00000 -0.00001 -0.00004 -0.00005 1.90255 A35 1.87933 -0.00000 0.00009 -0.00005 0.00004 1.87937 A36 1.90255 0.00000 -0.00005 0.00007 0.00002 1.90257 D1 -3.13465 -0.00000 -0.00011 0.00001 -0.00010 -3.13475 D2 0.00623 -0.00000 -0.00018 0.00002 -0.00016 0.00607 D3 -1.04572 -0.00000 -0.00001 -0.00004 -0.00005 -1.04577 D4 2.09515 -0.00000 -0.00007 -0.00003 -0.00010 2.09505 D5 1.06136 0.00000 -0.00006 -0.00000 -0.00006 1.06130 D6 -2.08095 0.00000 -0.00012 0.00001 -0.00011 -2.08106 D7 3.14008 -0.00000 -0.00005 -0.00001 -0.00006 3.14002 D8 -0.00557 -0.00000 -0.00014 -0.00002 -0.00016 -0.00573 D9 -0.00080 -0.00000 0.00001 -0.00002 -0.00001 -0.00081 D10 3.13673 -0.00000 -0.00008 -0.00003 -0.00011 3.13662 D11 -3.13967 0.00000 0.00014 -0.00004 0.00010 -3.13956 D12 0.00081 -0.00000 0.00012 -0.00006 0.00006 0.00087 D13 0.00123 0.00000 0.00008 -0.00003 0.00005 0.00128 D14 -3.14147 -0.00000 0.00005 -0.00005 0.00000 -3.14147 D15 -0.00035 0.00000 -0.00009 0.00006 -0.00004 -0.00039 D16 -3.14066 0.00000 -0.00012 0.00014 0.00002 -3.14063 D17 -3.13767 0.00000 0.00000 0.00007 0.00007 -3.13760 D18 0.00521 0.00000 -0.00002 0.00015 0.00013 0.00534 D19 3.08547 -0.00001 -0.00048 -0.00065 -0.00112 3.08435 D20 -0.04823 -0.00000 -0.00147 -0.00014 -0.00161 -0.04984 D21 -0.06030 -0.00001 -0.00057 -0.00065 -0.00122 -0.06153 D22 3.08918 -0.00001 -0.00156 -0.00015 -0.00171 3.08747 D23 0.00109 -0.00000 0.00008 -0.00004 0.00004 0.00112 D24 -3.14147 0.00000 0.00004 -0.00003 0.00002 -3.14145 D25 3.14138 -0.00000 0.00010 -0.00012 -0.00002 3.14136 D26 -0.00117 -0.00000 0.00007 -0.00011 -0.00004 -0.00121 D27 -0.00066 0.00000 0.00001 -0.00001 0.00000 -0.00066 D28 3.14119 -0.00000 0.00003 -0.00002 0.00001 3.14119 D29 -3.14128 -0.00000 0.00005 -0.00002 0.00002 -3.14126 D30 0.00057 -0.00000 0.00006 -0.00004 0.00003 0.00060 D31 -0.00051 0.00000 -0.00009 0.00004 -0.00005 -0.00056 D32 -3.14098 0.00000 -0.00007 0.00007 -0.00000 -3.14098 D33 3.14083 0.00000 -0.00011 0.00006 -0.00005 3.14078 D34 0.00036 0.00000 -0.00008 0.00008 -0.00001 0.00035 D35 -3.13877 0.00000 -0.00119 0.00058 -0.00061 -3.13937 D36 0.00204 -0.00000 -0.00093 0.00032 -0.00061 0.00143 D37 -0.00505 -0.00000 -0.00020 0.00008 -0.00012 -0.00517 D38 3.13576 -0.00001 0.00006 -0.00019 -0.00012 3.13564 D39 -2.12501 -0.00000 0.00111 -0.00019 0.00092 -2.12409 D40 -0.00255 -0.00001 0.00095 -0.00016 0.00080 -0.00175 D41 2.11966 -0.00000 0.00090 -0.00005 0.00085 2.12051 D42 1.01735 0.00000 0.00085 0.00007 0.00092 1.01827 D43 3.13981 -0.00000 0.00070 0.00010 0.00080 3.14060 D44 -1.02116 0.00000 0.00064 0.00021 0.00085 -1.02032 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005229 0.001800 NO RMS Displacement 0.000741 0.001200 YES Predicted change in Energy=-2.492509D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057814 -0.055488 0.016746 2 6 0 0.036496 -0.024773 1.523883 3 6 0 1.227368 -0.015968 2.281826 4 6 0 1.164987 0.014624 3.677886 5 6 0 -0.062470 0.037043 4.331264 6 6 0 -1.225321 0.027367 3.582566 7 6 0 -1.182608 -0.003446 2.196500 8 1 0 -2.100531 -0.010113 1.623558 9 35 0 -2.932382 0.057450 4.472148 10 1 0 -0.095166 0.060753 5.412000 11 1 0 2.078584 0.022058 4.249164 12 7 0 2.447161 -0.044204 1.576340 13 6 0 3.732889 0.016677 2.044139 14 6 0 4.802250 -0.038768 0.974641 15 1 0 5.450667 -0.893134 1.175324 16 1 0 4.408233 -0.122375 -0.037666 17 1 0 5.411677 0.863635 1.045439 18 8 0 4.023530 0.109923 3.231711 19 1 0 2.362704 -0.114082 0.574655 20 1 0 -0.956103 -0.050973 -0.380520 21 1 0 0.577796 0.812863 -0.399615 22 1 0 0.554224 -0.953272 -0.365019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507600 0.000000 3 C 2.549510 1.411641 0.000000 4 C 3.825531 2.432030 1.397788 0.000000 5 C 4.317186 2.809805 2.422125 1.390703 0.000000 6 C 3.790563 2.415176 2.776596 2.392241 1.383064 7 C 2.508522 1.392509 2.411518 2.775974 2.411134 8 H 2.691163 2.139400 3.392382 3.858040 3.389335 9 Br 5.366995 4.184885 4.701747 4.173861 2.873441 10 H 5.398674 3.891286 3.398967 2.144124 1.081490 11 H 4.690723 3.405800 2.143929 1.077531 2.142680 12 N 2.853320 2.411314 1.409398 2.462504 3.727527 13 C 4.197821 3.733056 2.516981 3.043559 4.431264 14 C 4.840198 4.797320 3.806447 4.532115 5.910852 15 H 5.579141 5.494433 4.453092 5.045186 6.420270 16 H 4.351273 4.643280 3.938181 4.933837 6.253012 17 H 5.528728 5.469072 4.450932 5.068034 6.437871 18 O 5.107862 4.339500 2.955783 2.894723 4.231988 19 H 2.372174 2.514011 2.052571 3.328833 4.473971 20 H 1.088977 2.147717 3.443379 4.579736 4.796586 21 H 1.094427 2.166676 2.880804 4.196188 4.836637 22 H 1.094616 2.167510 2.887464 4.201777 4.839020 6 7 8 9 10 6 C 0.000000 7 C 1.387066 0.000000 8 H 2.145951 1.082076 0.000000 9 Br 1.925180 2.871236 2.968334 0.000000 10 H 2.150626 3.395010 4.287050 2.988833 0.000000 11 H 3.370485 3.853499 4.935569 5.016050 2.465538 12 N 4.185354 3.682592 4.548064 6.110280 4.602905 13 C 5.191408 4.917898 5.848623 7.093851 5.098866 14 C 6.567896 6.108413 6.933275 8.489190 6.609444 15 H 7.156183 6.770132 7.615854 9.058045 7.043834 16 H 6.698167 6.021889 6.718354 8.617157 7.071988 17 H 7.154446 6.749915 7.584914 9.056246 7.073669 18 O 5.261212 5.309273 6.332825 7.065844 4.660444 19 H 4.684171 3.900238 4.586008 6.577067 5.428775 20 H 3.972992 2.587391 2.308184 5.240784 5.857216 21 H 4.441396 3.241172 3.456003 6.051949 5.898595 22 H 4.439804 3.237303 3.448436 6.047823 5.901178 11 12 13 14 15 11 H 0.000000 12 N 2.698931 0.000000 13 C 2.756608 1.369540 0.000000 14 C 4.259643 2.430744 1.513418 0.000000 15 H 4.653710 3.146831 2.129169 1.091174 0.000000 16 H 4.881090 2.541049 2.193021 1.089498 1.775411 17 H 4.699108 3.145533 2.129101 1.091212 1.761995 18 O 2.196758 2.291058 1.226170 2.392254 2.696585 19 H 3.687990 1.007665 2.013427 2.473267 3.240871 20 H 5.536121 3.925755 5.279223 5.915678 6.646548 21 H 4.948624 2.851927 4.069454 4.523259 5.397752 22 H 4.956372 2.859806 4.104723 4.547168 5.133365 16 17 18 19 20 16 H 0.000000 17 H 1.775452 0.000000 18 O 3.300119 2.697187 0.000000 19 H 2.135228 3.236326 3.141412 0.000000 20 H 5.375756 6.589271 6.153929 3.454102 0.000000 21 H 3.959536 5.045509 5.055070 2.234799 1.760518 22 H 3.956127 5.374513 5.109103 2.204048 1.759395 21 22 21 H 0.000000 22 H 1.766631 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.049329 2.682798 0.019001 2 6 0 0.441933 1.303072 0.002093 3 6 0 1.243020 0.140931 -0.018370 4 6 0 0.641113 -1.120552 -0.031703 5 6 0 -0.744081 -1.244018 -0.024537 6 6 0 -1.522960 -0.101282 -0.005361 7 6 0 -0.943059 1.158678 0.007522 8 1 0 -1.564933 2.044070 0.023058 9 35 0 -3.441940 -0.255385 0.004113 10 1 0 -1.195677 -2.226654 -0.034900 11 1 0 1.259646 -2.002751 -0.046401 12 7 0 2.641517 0.315520 -0.029667 13 6 0 3.642625 -0.618179 0.010682 14 6 0 5.044720 -0.049081 -0.015622 15 1 0 5.570647 -0.460209 -0.878776 16 1 0 5.077195 1.038794 -0.065402 17 1 0 5.570859 -0.379703 0.881379 18 8 0 3.446555 -1.827351 0.065006 19 1 0 2.954797 1.272504 -0.067432 20 1 0 0.270483 3.443589 0.040578 21 1 0 1.683287 2.836457 0.897783 22 1 0 1.662687 2.868330 -0.868441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8798451 0.2700467 0.2368482 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1408079804 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.37D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.33D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10898508. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 922 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 894 319. Error on total polarization charges = 0.01954 SCF Done: E(RB3LYP) = -3053.27953381 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000123 -0.000002816 0.000003880 2 6 0.000003872 0.000008386 0.000004403 3 6 0.000003934 0.000017579 -0.000006752 4 6 -0.000005285 -0.000012270 0.000012218 5 6 0.000011472 -0.000000027 -0.000001950 6 6 -0.000002446 0.000001736 -0.000000647 7 6 -0.000002497 0.000000881 0.000006863 8 1 -0.000000033 0.000004070 0.000003819 9 35 0.000004457 0.000001766 0.000006017 10 1 0.000004101 -0.000000375 0.000002616 11 1 0.000005222 0.000004263 -0.000002462 12 7 -0.000011090 -0.000038707 -0.000012442 13 6 0.000006666 0.000009642 0.000043591 14 6 0.000000955 0.000015954 -0.000019517 15 1 0.000002029 -0.000005327 -0.000006715 16 1 0.000001547 -0.000009061 -0.000001481 17 1 -0.000000510 -0.000007731 0.000000638 18 8 -0.000007329 -0.000000399 -0.000038432 19 1 -0.000002507 0.000004463 0.000004487 20 1 -0.000003536 0.000004291 0.000002046 21 1 -0.000004174 0.000002170 -0.000000800 22 1 -0.000004969 0.000001513 0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043591 RMS 0.000010679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035901 RMS 0.000005443 Search for a local minimum. Step number 18 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -6.58D-08 DEPred=-2.49D-08 R= 2.64D+00 Trust test= 2.64D+00 RLast= 3.69D-03 DXMaxT set to 1.07D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00021 0.00120 0.00249 0.01359 0.01527 Eigenvalues --- 0.01960 0.02064 0.02174 0.02216 0.02226 Eigenvalues --- 0.02256 0.02266 0.02338 0.02596 0.04139 Eigenvalues --- 0.06883 0.07117 0.07200 0.07696 0.15598 Eigenvalues --- 0.15764 0.16001 0.16002 0.16012 0.16026 Eigenvalues --- 0.16092 0.16258 0.16429 0.16905 0.17170 Eigenvalues --- 0.22233 0.22586 0.23560 0.24760 0.24961 Eigenvalues --- 0.25055 0.26034 0.28589 0.31852 0.33566 Eigenvalues --- 0.34312 0.34514 0.34597 0.34905 0.34985 Eigenvalues --- 0.35100 0.35572 0.35759 0.35869 0.39123 Eigenvalues --- 0.42328 0.43428 0.45901 0.46788 0.47030 Eigenvalues --- 0.47686 0.48112 0.49511 0.57904 0.91933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.62626339D-07. 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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.82040 -2.00000 0.32705 -0.14745 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00298215 RMS(Int)= 0.00000604 Iteration 2 RMS(Cart)= 0.00000770 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 2.84895 0.00000 -0.00001 0.00000 -0.00001 2.84894 R2 2.05787 0.00000 0.00000 -0.00000 0.00000 2.05787 R3 2.06817 0.00000 -0.00001 -0.00002 -0.00003 2.06814 R4 2.06852 -0.00000 0.00000 0.00001 0.00002 2.06854 R5 2.66762 -0.00000 0.00004 -0.00004 0.00001 2.66762 R6 2.63146 0.00000 -0.00000 0.00001 0.00000 2.63147 R7 2.64144 0.00001 -0.00001 -0.00001 -0.00002 2.64142 R8 2.66338 -0.00000 0.00005 -0.00001 0.00004 2.66342 R9 2.62805 -0.00001 0.00000 -0.00000 0.00000 2.62805 R10 2.03624 0.00000 -0.00000 0.00001 0.00001 2.03625 R11 2.61361 0.00000 0.00000 0.00000 0.00001 2.61362 R12 2.04372 0.00000 -0.00000 -0.00000 -0.00000 2.04372 R13 2.62118 -0.00000 -0.00002 0.00000 -0.00001 2.62116 R14 3.63806 -0.00000 -0.00001 0.00001 -0.00000 3.63806 R15 2.04483 0.00000 0.00001 -0.00000 0.00000 2.04483 R16 2.58805 0.00001 0.00002 0.00000 0.00002 2.58808 R17 1.90421 -0.00001 0.00000 0.00001 0.00001 1.90422 R18 2.85995 0.00001 -0.00001 0.00000 -0.00001 2.85994 R19 2.31713 -0.00004 0.00000 -0.00000 0.00000 2.31713 R20 2.06202 0.00000 0.00001 0.00002 0.00003 2.06205 R21 2.05885 -0.00000 0.00001 0.00000 0.00001 2.05886 R22 2.06209 -0.00000 -0.00001 -0.00003 -0.00004 2.06205 A1 1.92991 -0.00000 0.00001 -0.00000 0.00001 1.92992 A2 1.95075 0.00000 -0.00005 -0.00008 -0.00013 1.95062 A3 1.95172 0.00000 0.00002 0.00008 0.00010 1.95182 A4 1.87580 -0.00000 0.00009 0.00012 0.00021 1.87601 A5 1.87382 -0.00000 -0.00007 -0.00009 -0.00017 1.87366 A6 1.87822 -0.00000 0.00000 -0.00003 -0.00002 1.87820 A7 2.12346 0.00000 0.00003 -0.00001 0.00001 2.12347 A8 2.08929 -0.00000 -0.00005 0.00004 -0.00001 2.08927 A9 2.07044 0.00000 0.00002 -0.00002 -0.00000 2.07044 A10 2.09295 -0.00000 -0.00002 0.00003 0.00001 2.09296 A11 2.05018 0.00000 0.00006 0.00001 0.00006 2.05024 A12 2.14005 -0.00000 -0.00003 -0.00004 -0.00007 2.13998 A13 2.10480 0.00000 0.00000 -0.00000 0.00000 2.10480 A14 2.08499 -0.00000 0.00002 0.00001 0.00002 2.08501 A15 2.09340 0.00000 -0.00002 -0.00001 -0.00003 2.09337 A16 2.08018 0.00000 0.00000 -0.00002 -0.00002 2.08017 A17 2.09039 -0.00000 -0.00000 0.00001 0.00001 2.09040 A18 2.11261 -0.00000 0.00000 0.00000 0.00000 2.11261 A19 2.11205 -0.00000 0.00001 0.00001 0.00002 2.11207 A20 2.08895 -0.00000 0.00000 -0.00001 -0.00000 2.08894 A21 2.08219 0.00000 -0.00001 -0.00000 -0.00001 2.08218 A22 2.10595 -0.00000 -0.00001 0.00000 -0.00001 2.10594 A23 2.07923 -0.00000 0.00002 -0.00000 0.00002 2.07925 A24 2.09800 0.00000 -0.00001 0.00000 -0.00000 2.09799 A25 2.26613 -0.00001 0.00004 -0.00010 -0.00006 2.26606 A26 2.01135 0.00001 -0.00001 0.00004 0.00004 2.01138 A27 2.00569 0.00001 -0.00003 0.00006 0.00003 2.00572 A28 2.00461 0.00001 -0.00003 0.00001 -0.00002 2.00459 A29 2.16124 -0.00001 0.00001 -0.00002 -0.00001 2.16122 A30 2.11734 -0.00000 0.00002 0.00001 0.00003 2.11737 A31 1.89505 0.00000 -0.00004 -0.00006 -0.00010 1.89495 A32 1.98655 0.00001 -0.00011 0.00002 -0.00009 1.98647 A33 1.89491 -0.00000 0.00012 0.00006 0.00018 1.89509 A34 1.90255 -0.00001 -0.00006 -0.00009 -0.00014 1.90241 A35 1.87937 -0.00000 0.00008 0.00001 0.00008 1.87945 A36 1.90257 0.00000 0.00001 0.00006 0.00008 1.90265 D1 -3.13475 0.00000 -0.00007 -0.00011 -0.00017 -3.13493 D2 0.00607 0.00000 -0.00016 -0.00019 -0.00035 0.00572 D3 -1.04577 -0.00000 0.00002 -0.00001 0.00001 -1.04576 D4 2.09505 -0.00000 -0.00008 -0.00008 -0.00016 2.09489 D5 1.06130 0.00000 0.00001 -0.00004 -0.00004 1.06127 D6 -2.08106 0.00000 -0.00009 -0.00012 -0.00021 -2.08127 D7 3.14002 -0.00000 -0.00011 -0.00009 -0.00020 3.13982 D8 -0.00573 -0.00000 -0.00027 -0.00032 -0.00059 -0.00633 D9 -0.00081 -0.00000 -0.00002 -0.00001 -0.00003 -0.00084 D10 3.13662 -0.00000 -0.00018 -0.00024 -0.00042 3.13620 D11 -3.13956 -0.00000 0.00019 0.00012 0.00030 -3.13926 D12 0.00087 -0.00000 0.00008 0.00010 0.00018 0.00106 D13 0.00128 -0.00000 0.00009 0.00004 0.00014 0.00141 D14 -3.14147 -0.00000 -0.00001 0.00002 0.00001 -3.14146 D15 -0.00039 0.00000 -0.00007 -0.00003 -0.00010 -0.00049 D16 -3.14063 0.00000 0.00005 0.00005 0.00010 -3.14054 D17 -3.13760 0.00000 0.00010 0.00021 0.00032 -3.13728 D18 0.00534 0.00000 0.00022 0.00029 0.00051 0.00585 D19 3.08435 -0.00001 -0.00183 -0.00342 -0.00525 3.07910 D20 -0.04984 -0.00000 -0.00253 -0.00356 -0.00609 -0.05593 D21 -0.06153 -0.00001 -0.00200 -0.00366 -0.00565 -0.06718 D22 3.08747 -0.00000 -0.00269 -0.00380 -0.00649 3.08098 D23 0.00112 -0.00000 0.00008 0.00004 0.00012 0.00124 D24 -3.14145 -0.00000 0.00004 -0.00001 0.00003 -3.14142 D25 3.14136 -0.00000 -0.00004 -0.00003 -0.00008 3.14129 D26 -0.00121 -0.00000 -0.00008 -0.00009 -0.00017 -0.00138 D27 -0.00066 -0.00000 -0.00000 -0.00001 -0.00001 -0.00067 D28 3.14119 -0.00000 0.00000 0.00001 0.00001 3.14121 D29 -3.14126 -0.00000 0.00003 0.00005 0.00008 -3.14117 D30 0.00060 -0.00000 0.00004 0.00007 0.00011 0.00070 D31 -0.00056 0.00000 -0.00008 -0.00003 -0.00012 -0.00067 D32 -3.14098 0.00000 0.00002 -0.00001 0.00001 -3.14097 D33 3.14078 0.00000 -0.00009 -0.00006 -0.00014 3.14064 D34 0.00035 0.00000 0.00002 -0.00003 -0.00002 0.00033 D35 -3.13937 0.00001 -0.00082 -0.00070 -0.00152 -3.14090 D36 0.00143 0.00000 -0.00089 -0.00062 -0.00151 -0.00008 D37 -0.00517 -0.00000 -0.00013 -0.00056 -0.00069 -0.00585 D38 3.13564 -0.00001 -0.00019 -0.00048 -0.00067 3.13497 D39 -2.12409 -0.00000 0.00072 0.00148 0.00220 -2.12189 D40 -0.00175 -0.00001 0.00054 0.00134 0.00189 0.00013 D41 2.12051 0.00000 0.00058 0.00148 0.00206 2.12257 D42 1.01827 0.00000 0.00078 0.00141 0.00219 1.02045 D43 3.14060 -0.00000 0.00061 0.00127 0.00187 -3.14071 D44 -1.02032 0.00001 0.00064 0.00140 0.00204 -1.01827 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.019941 0.001800 NO RMS Displacement 0.002982 0.001200 NO Predicted change in Energy=-8.109855D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057748 -0.053807 0.016696 2 6 0 0.036476 -0.024434 1.523854 3 6 0 1.227363 -0.016618 2.281790 4 6 0 1.165020 0.012988 3.677862 5 6 0 -0.062413 0.035506 4.331283 6 6 0 -1.225277 0.026776 3.582584 7 6 0 -1.182612 -0.003177 2.196504 8 1 0 -2.100555 -0.009102 1.623584 9 35 0 -2.932314 0.057029 4.472205 10 1 0 -0.095088 0.058470 5.412034 11 1 0 2.078621 0.019761 4.249150 12 7 0 2.447194 -0.045285 1.576346 13 6 0 3.732799 0.020176 2.043901 14 6 0 4.802309 -0.039598 0.974792 15 1 0 5.450628 -0.893202 1.179093 16 1 0 4.408352 -0.127580 -0.037175 17 1 0 5.411755 0.863055 1.041799 18 8 0 4.023180 0.120476 3.230961 19 1 0 2.362882 -0.120257 0.575011 20 1 0 -0.956177 -0.048850 -0.380547 21 1 0 0.577977 0.814807 -0.398768 22 1 0 0.553931 -0.951338 -0.365988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507594 0.000000 3 C 2.549516 1.411644 0.000000 4 C 3.825526 2.432029 1.397777 0.000000 5 C 4.317184 2.809809 2.422119 1.390704 0.000000 6 C 3.790542 2.415163 2.776579 2.392234 1.383068 7 C 2.508510 1.392511 2.411522 2.775979 2.411145 8 H 2.691164 2.139413 3.392393 3.858047 3.389343 9 Br 5.366965 4.184869 4.701729 4.173855 2.873439 10 H 5.398670 3.891289 3.398962 2.144130 1.081489 11 H 4.690736 3.405811 2.143938 1.077535 2.142667 12 N 2.853425 2.411380 1.409419 2.462466 3.727510 13 C 4.197741 3.732993 2.516973 3.043579 4.431251 14 C 4.840352 4.797380 3.806443 4.532022 5.910769 15 H 5.580224 5.494238 4.452000 5.042962 6.418132 16 H 4.351562 4.643355 3.938095 4.933605 6.252820 17 H 5.527826 5.469336 4.452026 5.070129 6.439880 18 O 5.107497 4.339242 2.955725 2.894884 4.232021 19 H 2.372714 2.514288 2.052617 3.328711 4.473913 20 H 1.088978 2.147720 3.443389 4.579737 4.796589 21 H 1.094412 2.166569 2.880687 4.196004 4.836403 22 H 1.094625 2.167582 2.887549 4.201914 4.839225 6 7 8 9 10 6 C 0.000000 7 C 1.387060 0.000000 8 H 2.145946 1.082078 0.000000 9 Br 1.925180 2.871218 2.968306 0.000000 10 H 2.150632 3.395017 4.287052 2.988834 0.000000 11 H 3.370475 3.853508 4.935579 5.016035 2.465524 12 N 4.185359 3.682644 4.548139 6.110285 4.602876 13 C 5.191349 4.917835 5.848551 7.093782 5.098873 14 C 6.567859 6.108452 6.933354 8.489147 6.609329 15 H 7.154777 6.769575 7.615745 9.056558 7.041195 16 H 6.698078 6.021933 6.718484 8.617074 7.071737 17 H 7.155777 6.750510 7.585113 9.057640 7.076131 18 O 5.261057 5.309017 6.332502 7.065664 4.660585 19 H 4.684229 3.900446 4.586298 6.577131 5.428660 20 H 3.972977 2.587384 2.308186 5.240757 5.857217 21 H 4.441158 3.241020 3.455903 6.051673 5.898346 22 H 4.439990 3.237431 3.448550 6.048042 5.901396 11 12 13 14 15 11 H 0.000000 12 N 2.698881 0.000000 13 C 2.756706 1.369552 0.000000 14 C 4.259509 2.430733 1.513413 0.000000 15 H 4.650718 3.146011 2.129105 1.091190 0.000000 16 H 4.880772 2.540937 2.192961 1.089504 1.775337 17 H 4.701917 3.146338 2.129213 1.091191 1.762044 18 O 2.197308 2.291060 1.226170 2.392272 2.697278 19 H 3.687778 1.007671 2.013463 2.473284 3.239836 20 H 5.536136 3.925861 5.279130 5.915842 6.647748 21 H 4.948452 2.852159 4.068289 4.523456 5.399043 22 H 4.956532 2.859728 4.105680 4.547272 5.135007 16 17 18 19 20 16 H 0.000000 17 H 1.775489 0.000000 18 O 3.300091 2.696664 0.000000 19 H 2.135128 3.237348 3.141435 0.000000 20 H 5.376083 6.588262 6.153508 3.454612 0.000000 21 H 3.961138 5.044103 5.052371 2.237962 1.760643 22 H 3.955156 5.373299 5.111019 2.201926 1.759296 21 22 21 H 0.000000 22 H 1.766612 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.049332 2.682763 0.021406 2 6 0 0.441944 1.303066 0.002557 3 6 0 1.243020 0.140950 -0.019881 4 6 0 0.641116 -1.120506 -0.034731 5 6 0 -0.744073 -1.243995 -0.027033 6 6 0 -1.522938 -0.101278 -0.005944 7 6 0 -0.943048 1.158666 0.008337 8 1 0 -1.564929 2.044028 0.025369 9 35 0 -3.441912 -0.255392 0.004311 10 1 0 -1.195676 -2.226614 -0.038562 11 1 0 1.259629 -2.002699 -0.050843 12 7 0 2.641539 0.315474 -0.032020 13 6 0 3.642586 -0.618142 0.011991 14 6 0 5.044703 -0.049341 -0.018828 15 1 0 5.568797 -0.463282 -0.881773 16 1 0 5.077142 1.038364 -0.072355 17 1 0 5.572657 -0.377036 0.878155 18 8 0 3.446412 -1.826993 0.072734 19 1 0 2.954864 1.272255 -0.074432 20 1 0 0.270492 3.443527 0.044164 21 1 0 1.683491 2.834953 0.900279 22 1 0 1.662516 2.869737 -0.865866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8798339 0.2700477 0.2368553 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1415914742 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.39D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.36D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000017 -0.000004 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10864227. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1128 350. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1135 729. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -3053.27953401 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004636 -0.000008783 0.000003826 2 6 0.000010934 0.000010186 0.000006253 3 6 0.000001655 0.000036907 -0.000012182 4 6 -0.000008605 -0.000009185 0.000014824 5 6 0.000014165 -0.000001828 -0.000003276 6 6 -0.000004099 0.000000255 0.000003422 7 6 -0.000002134 -0.000001360 0.000007926 8 1 0.000001817 0.000005014 0.000003591 9 35 0.000004061 0.000001384 0.000007294 10 1 0.000003689 0.000000137 0.000003213 11 1 0.000007922 0.000004397 -0.000003241 12 7 -0.000010942 -0.000077044 -0.000010108 13 6 -0.000001154 0.000031211 0.000046073 14 6 -0.000010154 0.000003463 -0.000032767 15 1 0.000007281 0.000000815 -0.000005364 16 1 0.000006254 -0.000005141 -0.000000608 17 1 0.000000760 -0.000006703 0.000008086 18 8 -0.000011880 -0.000007662 -0.000042299 19 1 -0.000003236 0.000010967 0.000004643 20 1 -0.000003107 0.000012614 0.000002732 21 1 -0.000004274 0.000000520 -0.000004177 22 1 -0.000003587 -0.000000164 0.000002138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077044 RMS 0.000015513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041241 RMS 0.000008458 Search for a local minimum. Step number 19 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -2.03D-07 DEPred=-8.11D-08 R= 2.50D+00 Trust test= 2.50D+00 RLast= 1.31D-02 DXMaxT set to 1.07D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00020 0.00057 0.00255 0.01263 0.01527 Eigenvalues --- 0.01956 0.02073 0.02192 0.02224 0.02244 Eigenvalues --- 0.02256 0.02268 0.02382 0.03049 0.04152 Eigenvalues --- 0.06923 0.07115 0.07207 0.07873 0.15613 Eigenvalues --- 0.15799 0.16001 0.16002 0.16009 0.16029 Eigenvalues --- 0.16088 0.16269 0.16493 0.17081 0.17232 Eigenvalues --- 0.22287 0.22644 0.23560 0.24694 0.24971 Eigenvalues --- 0.25030 0.26197 0.29293 0.31850 0.33522 Eigenvalues --- 0.34316 0.34514 0.34558 0.34903 0.34986 Eigenvalues --- 0.35102 0.35516 0.35765 0.35868 0.38939 Eigenvalues --- 0.42316 0.43544 0.45926 0.46838 0.47063 Eigenvalues --- 0.47709 0.48605 0.49553 0.58795 0.91177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.12846605D-07. 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: 2.34316 -1.34316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00457423 RMS(Int)= 0.00001407 Iteration 2 RMS(Cart)= 0.00001727 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 2.84894 0.00000 -0.00002 0.00000 -0.00001 2.84893 R2 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R3 2.06814 0.00000 -0.00004 -0.00000 -0.00004 2.06810 R4 2.06854 0.00000 0.00002 0.00000 0.00003 2.06857 R5 2.66762 -0.00002 0.00001 -0.00001 -0.00000 2.66762 R6 2.63147 0.00001 0.00001 0.00001 0.00002 2.63148 R7 2.64142 0.00001 -0.00003 0.00001 -0.00002 2.64140 R8 2.66342 -0.00001 0.00005 0.00001 0.00006 2.66347 R9 2.62805 -0.00001 0.00000 -0.00001 -0.00001 2.62804 R10 2.03625 0.00000 0.00001 -0.00000 0.00001 2.03626 R11 2.61362 0.00000 0.00001 0.00001 0.00002 2.61364 R12 2.04372 0.00000 -0.00000 0.00000 -0.00000 2.04372 R13 2.62116 0.00000 -0.00002 -0.00001 -0.00002 2.62114 R14 3.63806 0.00000 -0.00000 -0.00000 -0.00000 3.63806 R15 2.04483 -0.00000 0.00000 0.00000 0.00000 2.04484 R16 2.58808 -0.00000 0.00003 0.00000 0.00003 2.58811 R17 1.90422 -0.00001 0.00002 -0.00001 0.00001 1.90423 R18 2.85994 0.00002 -0.00001 0.00001 -0.00000 2.85993 R19 2.31713 -0.00004 0.00000 -0.00002 -0.00002 2.31711 R20 2.06205 0.00000 0.00004 -0.00001 0.00003 2.06208 R21 2.05886 -0.00001 0.00002 -0.00001 0.00001 2.05887 R22 2.06205 -0.00000 -0.00005 0.00002 -0.00004 2.06201 A1 1.92992 -0.00000 0.00001 -0.00001 0.00001 1.92993 A2 1.95062 0.00001 -0.00017 0.00001 -0.00016 1.95046 A3 1.95182 -0.00000 0.00013 0.00000 0.00013 1.95196 A4 1.87601 -0.00001 0.00028 -0.00002 0.00026 1.87627 A5 1.87366 0.00000 -0.00022 0.00001 -0.00021 1.87344 A6 1.87820 -0.00000 -0.00003 -0.00000 -0.00003 1.87817 A7 2.12347 -0.00000 0.00002 0.00000 0.00002 2.12349 A8 2.08927 0.00001 -0.00001 -0.00001 -0.00002 2.08925 A9 2.07044 -0.00000 -0.00000 0.00000 -0.00000 2.07044 A10 2.09296 0.00000 0.00001 -0.00000 0.00001 2.09296 A11 2.05024 0.00000 0.00008 0.00002 0.00010 2.05034 A12 2.13998 -0.00000 -0.00009 -0.00001 -0.00011 2.13987 A13 2.10480 -0.00000 0.00000 0.00000 0.00001 2.10481 A14 2.08501 -0.00000 0.00003 -0.00001 0.00002 2.08503 A15 2.09337 0.00000 -0.00004 0.00000 -0.00003 2.09334 A16 2.08017 -0.00000 -0.00002 0.00000 -0.00002 2.08015 A17 2.09040 0.00000 0.00001 0.00001 0.00002 2.09042 A18 2.11261 -0.00000 0.00001 -0.00001 -0.00000 2.11261 A19 2.11207 -0.00000 0.00003 -0.00000 0.00002 2.11209 A20 2.08894 -0.00000 -0.00001 -0.00001 -0.00001 2.08893 A21 2.08218 0.00000 -0.00002 0.00001 -0.00001 2.08217 A22 2.10594 0.00000 -0.00002 0.00000 -0.00002 2.10592 A23 2.07925 -0.00000 0.00002 -0.00000 0.00002 2.07926 A24 2.09799 0.00000 -0.00000 0.00000 0.00000 2.09800 A25 2.26606 -0.00003 -0.00009 -0.00003 -0.00012 2.26594 A26 2.01138 0.00001 0.00005 0.00002 0.00007 2.01146 A27 2.00572 0.00002 0.00004 0.00000 0.00005 2.00577 A28 2.00459 0.00002 -0.00003 0.00002 -0.00000 2.00459 A29 2.16122 -0.00002 -0.00002 -0.00001 -0.00002 2.16120 A30 2.11737 -0.00001 0.00005 -0.00002 0.00003 2.11740 A31 1.89495 0.00001 -0.00013 0.00002 -0.00011 1.89483 A32 1.98647 0.00001 -0.00012 0.00005 -0.00007 1.98640 A33 1.89509 -0.00002 0.00024 -0.00007 0.00018 1.89527 A34 1.90241 -0.00001 -0.00019 0.00005 -0.00015 1.90226 A35 1.87945 -0.00001 0.00011 -0.00004 0.00007 1.87951 A36 1.90265 0.00001 0.00010 -0.00001 0.00010 1.90274 D1 -3.13493 0.00001 -0.00023 0.00035 0.00012 -3.13481 D2 0.00572 0.00001 -0.00047 0.00037 -0.00009 0.00562 D3 -1.04576 0.00000 0.00002 0.00033 0.00035 -1.04541 D4 2.09489 0.00000 -0.00022 0.00036 0.00014 2.09503 D5 1.06127 0.00000 -0.00005 0.00034 0.00029 1.06156 D6 -2.08127 0.00000 -0.00028 0.00036 0.00008 -2.08119 D7 3.13982 0.00000 -0.00027 0.00005 -0.00022 3.13960 D8 -0.00633 0.00000 -0.00080 -0.00007 -0.00087 -0.00720 D9 -0.00084 -0.00000 -0.00004 0.00003 -0.00001 -0.00085 D10 3.13620 -0.00000 -0.00057 -0.00009 -0.00066 3.13554 D11 -3.13926 -0.00000 0.00041 -0.00003 0.00038 -3.13888 D12 0.00106 -0.00000 0.00025 -0.00005 0.00019 0.00125 D13 0.00141 -0.00000 0.00018 -0.00001 0.00017 0.00158 D14 -3.14146 -0.00000 0.00002 -0.00003 -0.00001 -3.14147 D15 -0.00049 0.00000 -0.00013 -0.00003 -0.00016 -0.00065 D16 -3.14054 0.00000 0.00013 -0.00000 0.00012 -3.14041 D17 -3.13728 0.00000 0.00042 0.00010 0.00052 -3.13676 D18 0.00585 0.00000 0.00068 0.00013 0.00081 0.00666 D19 3.07910 -0.00002 -0.00705 -0.00147 -0.00852 3.07058 D20 -0.05593 0.00000 -0.00818 -0.00027 -0.00844 -0.06437 D21 -0.06718 -0.00002 -0.00759 -0.00159 -0.00918 -0.07636 D22 3.08098 0.00000 -0.00872 -0.00039 -0.00911 3.07187 D23 0.00124 -0.00000 0.00016 0.00001 0.00017 0.00142 D24 -3.14142 -0.00000 0.00004 0.00000 0.00004 -3.14138 D25 3.14129 -0.00000 -0.00010 -0.00001 -0.00012 3.14117 D26 -0.00138 -0.00000 -0.00023 -0.00002 -0.00025 -0.00163 D27 -0.00067 -0.00000 -0.00002 0.00001 -0.00001 -0.00068 D28 3.14121 -0.00000 0.00002 -0.00001 0.00001 3.14122 D29 -3.14117 -0.00000 0.00011 0.00002 0.00012 -3.14105 D30 0.00070 -0.00000 0.00014 0.00000 0.00015 0.00085 D31 -0.00067 0.00000 -0.00016 -0.00001 -0.00016 -0.00084 D32 -3.14097 0.00000 0.00001 0.00001 0.00002 -3.14095 D33 3.14064 0.00000 -0.00019 0.00000 -0.00018 3.14045 D34 0.00033 0.00000 -0.00002 0.00002 -0.00000 0.00033 D35 -3.14090 0.00002 -0.00204 0.00091 -0.00114 3.14115 D36 -0.00008 0.00002 -0.00202 0.00078 -0.00125 -0.00132 D37 -0.00585 -0.00000 -0.00092 -0.00029 -0.00121 -0.00706 D38 3.13497 -0.00001 -0.00090 -0.00042 -0.00132 3.13365 D39 -2.12189 -0.00001 0.00296 -0.00164 0.00131 -2.12058 D40 0.00013 -0.00000 0.00254 -0.00154 0.00100 0.00113 D41 2.12257 0.00000 0.00277 -0.00156 0.00120 2.12377 D42 1.02045 -0.00000 0.00294 -0.00151 0.00142 1.02187 D43 -3.14071 0.00000 0.00251 -0.00141 0.00111 -3.13960 D44 -1.01827 0.00001 0.00274 -0.00144 0.00131 -1.01696 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.028162 0.001800 NO RMS Displacement 0.004574 0.001200 NO Predicted change in Energy=-1.064282D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057652 -0.051387 0.016629 2 6 0 0.036453 -0.023959 1.523817 3 6 0 1.227353 -0.018004 2.281745 4 6 0 1.165059 0.010095 3.677843 5 6 0 -0.062333 0.033127 4.331314 6 6 0 -1.225215 0.026211 3.582608 7 6 0 -1.182617 -0.002423 2.196510 8 1 0 -2.100583 -0.006915 1.623607 9 35 0 -2.932208 0.057215 4.472286 10 1 0 -0.094984 0.054947 5.412088 11 1 0 2.078666 0.015569 4.249144 12 7 0 2.447241 -0.047736 1.576382 13 6 0 3.732633 0.024853 2.043516 14 6 0 4.802403 -0.040459 0.974995 15 1 0 5.452129 -0.891523 1.185406 16 1 0 4.408686 -0.136466 -0.036341 17 1 0 5.410279 0.863680 1.035598 18 8 0 4.022589 0.135378 3.229764 19 1 0 2.363156 -0.129711 0.575570 20 1 0 -0.956280 -0.045048 -0.380583 21 1 0 0.578833 0.817245 -0.397546 22 1 0 0.552883 -0.948893 -0.367383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507587 0.000000 3 C 2.549523 1.411643 0.000000 4 C 3.825522 2.432024 1.397769 0.000000 5 C 4.317180 2.809814 2.422114 1.390699 0.000000 6 C 3.790512 2.415149 2.776561 2.392225 1.383078 7 C 2.508495 1.392520 2.411527 2.775984 2.411159 8 H 2.691159 2.139432 3.392407 3.858054 3.389357 9 Br 5.366930 4.184854 4.701709 4.173841 2.873436 10 H 5.398665 3.891292 3.398962 2.144137 1.081488 11 H 4.690753 3.405819 2.143949 1.077540 2.142647 12 N 2.853590 2.411479 1.409450 2.462412 3.727486 13 C 4.197567 3.732857 2.516947 3.043629 4.431236 14 C 4.840583 4.797475 3.806453 4.531911 5.910664 15 H 5.583211 5.495156 4.451261 5.040251 6.415684 16 H 4.352188 4.643617 3.938076 4.933331 6.252614 17 H 5.525058 5.468480 4.452766 5.072668 6.442130 18 O 5.106843 4.338771 2.955607 2.895160 4.232075 19 H 2.373583 2.514737 2.052696 3.328525 4.473826 20 H 1.088979 2.147720 3.443396 4.579731 4.796585 21 H 1.094391 2.166434 2.880421 4.195706 4.836120 22 H 1.094640 2.167681 2.887792 4.202174 4.839484 6 7 8 9 10 6 C 0.000000 7 C 1.387048 0.000000 8 H 2.145938 1.082080 0.000000 9 Br 1.925178 2.871198 2.968280 0.000000 10 H 2.150639 3.395023 4.287055 2.988824 0.000000 11 H 3.370462 3.853518 4.935592 5.016012 2.465511 12 N 4.185373 3.682728 4.548252 6.110298 4.602836 13 C 5.191249 4.917707 5.848396 7.093664 5.098905 14 C 6.567821 6.108520 6.933472 8.489098 6.609183 15 H 7.153722 6.769984 7.616955 9.055428 7.037834 16 H 6.698067 6.022148 6.718839 8.617073 7.071426 17 H 7.156703 6.750121 7.583979 9.058603 7.079239 18 O 5.260786 5.308557 6.331921 7.065350 4.660839 19 H 4.684335 3.900789 4.586766 6.577249 5.428485 20 H 3.972944 2.587365 2.308173 5.240715 5.857207 21 H 4.440941 3.240940 3.455947 6.051473 5.898049 22 H 4.440145 3.237486 3.448514 6.048182 5.901670 11 12 13 14 15 11 H 0.000000 12 N 2.698799 0.000000 13 C 2.756898 1.369568 0.000000 14 C 4.259335 2.430742 1.513410 0.000000 15 H 4.646456 3.145503 2.129028 1.091204 0.000000 16 H 4.880316 2.540869 2.192915 1.089509 1.775260 17 H 4.705934 3.146859 2.129325 1.091171 1.762082 18 O 2.198256 2.291053 1.226162 2.392281 2.697685 19 H 3.687436 1.007677 2.013511 2.473345 3.239446 20 H 5.536149 3.926025 5.278925 5.916083 6.651056 21 H 4.948122 2.852285 4.066095 4.523060 5.401355 22 H 4.956866 2.859877 4.107485 4.548148 5.139753 16 17 18 19 20 16 H 0.000000 17 H 1.775537 0.000000 18 O 3.300062 2.696380 0.000000 19 H 2.135106 3.237810 3.141454 0.000000 20 H 5.376776 6.585167 6.152747 3.455438 0.000000 21 H 3.963308 5.039735 5.047948 2.242206 1.760798 22 H 3.954345 5.371041 5.114095 2.199388 1.759171 21 22 21 H 0.000000 22 H 1.766586 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.049365 2.682691 0.024745 2 6 0 0.441977 1.303043 0.003068 3 6 0 1.243022 0.140973 -0.022500 4 6 0 0.641104 -1.120438 -0.039646 5 6 0 -0.744073 -1.243952 -0.030985 6 6 0 -1.522907 -0.101263 -0.006839 7 6 0 -0.943020 1.158644 0.009558 8 1 0 -1.564894 2.043965 0.028994 9 35 0 -3.441870 -0.255396 0.004805 10 1 0 -1.195702 -2.226535 -0.044280 11 1 0 1.259582 -2.002618 -0.058024 12 7 0 2.641573 0.315384 -0.036121 13 6 0 3.642511 -0.618073 0.013868 14 6 0 5.044693 -0.049772 -0.022602 15 1 0 5.567319 -0.469285 -0.883763 16 1 0 5.077194 1.037560 -0.083296 17 1 0 5.574030 -0.371765 0.875605 18 8 0 3.446157 -1.826380 0.083951 19 1 0 2.954982 1.271841 -0.084894 20 1 0 0.270539 3.443399 0.049815 21 1 0 1.684256 2.832577 0.903460 22 1 0 1.661844 2.871954 -0.862545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8798300 0.2700486 0.2368670 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1427279165 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.43D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.41D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000040 -0.000004 0.000005 Ang= 0.00 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10887075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 982 377. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1789. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1548 482. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -3053.27953425 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009705 -0.000013589 0.000003106 2 6 0.000019219 0.000011735 0.000007878 3 6 -0.000003905 0.000054611 -0.000015790 4 6 -0.000009366 -0.000004605 0.000011129 5 6 0.000015314 -0.000003087 -0.000003145 6 6 -0.000004355 -0.000002020 0.000009701 7 6 -0.000001066 -0.000003616 0.000007997 8 1 0.000004157 0.000005618 0.000003590 9 35 0.000003820 0.000001051 0.000008379 10 1 0.000003645 0.000000726 0.000003716 11 1 0.000012076 0.000003835 -0.000002688 12 7 -0.000008050 -0.000111993 -0.000006046 13 6 -0.000011964 0.000060425 0.000039978 14 6 -0.000021739 -0.000017667 -0.000042428 15 1 0.000012265 0.000007824 -0.000004954 16 1 0.000009626 0.000001068 -0.000000078 17 1 0.000001693 -0.000003133 0.000014082 18 8 -0.000017770 -0.000018623 -0.000036682 19 1 -0.000005340 0.000015454 0.000002480 20 1 -0.000002824 0.000021399 0.000003703 21 1 -0.000003521 -0.000002589 -0.000007063 22 1 -0.000001619 -0.000002826 0.000003136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111993 RMS 0.000021013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049378 RMS 0.000012948 Search for a local minimum. Step number 20 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -2.42D-07 DEPred=-1.06D-07 R= 2.28D+00 Trust test= 2.28D+00 RLast= 1.82D-02 DXMaxT set to 1.07D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00020 0.00035 0.00267 0.01167 0.01527 Eigenvalues --- 0.01956 0.02077 0.02192 0.02223 0.02245 Eigenvalues --- 0.02256 0.02268 0.02388 0.03272 0.04111 Eigenvalues --- 0.07021 0.07119 0.07229 0.08002 0.15606 Eigenvalues --- 0.15827 0.16001 0.16002 0.16005 0.16030 Eigenvalues --- 0.16082 0.16272 0.16519 0.17106 0.17305 Eigenvalues --- 0.22300 0.22663 0.23560 0.24636 0.24935 Eigenvalues --- 0.25017 0.26352 0.29933 0.31850 0.33325 Eigenvalues --- 0.34322 0.34516 0.34562 0.34902 0.34992 Eigenvalues --- 0.35086 0.35444 0.35770 0.35863 0.38794 Eigenvalues --- 0.42311 0.43672 0.45876 0.46850 0.47060 Eigenvalues --- 0.47634 0.48430 0.50399 0.61299 0.89216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.58740074D-07. 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: 2.13896 -1.13896 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00568606 RMS(Int)= 0.00002220 Iteration 2 RMS(Cart)= 0.00002719 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84893 0.00000 -0.00002 0.00001 -0.00001 2.84892 R2 2.05787 -0.00000 0.00000 0.00000 0.00001 2.05788 R3 2.06810 -0.00000 -0.00005 -0.00000 -0.00005 2.06805 R4 2.06857 0.00000 0.00003 0.00000 0.00003 2.06860 R5 2.66762 -0.00004 -0.00000 -0.00002 -0.00002 2.66759 R6 2.63148 0.00001 0.00002 0.00001 0.00003 2.63151 R7 2.64140 0.00000 -0.00002 0.00001 -0.00001 2.64139 R8 2.66347 -0.00003 0.00007 -0.00000 0.00006 2.66354 R9 2.62804 -0.00001 -0.00001 -0.00001 -0.00002 2.62802 R10 2.03626 0.00001 0.00001 0.00000 0.00001 2.03627 R11 2.61364 0.00000 0.00002 0.00001 0.00003 2.61367 R12 2.04372 0.00000 -0.00000 0.00000 -0.00000 2.04371 R13 2.62114 0.00001 -0.00003 -0.00000 -0.00003 2.62111 R14 3.63806 0.00000 -0.00000 -0.00000 -0.00001 3.63805 R15 2.04484 -0.00000 0.00001 -0.00000 0.00000 2.04484 R16 2.58811 -0.00002 0.00004 0.00001 0.00005 2.58816 R17 1.90423 -0.00000 0.00001 -0.00001 0.00001 1.90424 R18 2.85993 0.00002 -0.00001 0.00002 0.00002 2.85995 R19 2.31711 -0.00004 -0.00002 -0.00002 -0.00004 2.31707 R20 2.06208 0.00000 0.00003 -0.00002 0.00001 2.06209 R21 2.05887 -0.00001 0.00001 -0.00001 0.00000 2.05887 R22 2.06201 0.00000 -0.00004 0.00001 -0.00003 2.06199 A1 1.92993 -0.00000 0.00001 -0.00001 0.00000 1.92993 A2 1.95046 0.00001 -0.00018 0.00003 -0.00015 1.95031 A3 1.95196 -0.00000 0.00015 -0.00001 0.00015 1.95210 A4 1.87627 -0.00001 0.00030 -0.00005 0.00025 1.87653 A5 1.87344 0.00001 -0.00024 0.00003 -0.00021 1.87324 A6 1.87817 -0.00000 -0.00004 -0.00000 -0.00004 1.87813 A7 2.12349 -0.00001 0.00002 -0.00000 0.00002 2.12352 A8 2.08925 0.00002 -0.00002 0.00001 -0.00002 2.08923 A9 2.07044 -0.00001 -0.00000 -0.00000 -0.00000 2.07043 A10 2.09296 0.00001 0.00001 0.00001 0.00001 2.09297 A11 2.05034 -0.00000 0.00011 0.00001 0.00013 2.05047 A12 2.13987 -0.00001 -0.00012 -0.00002 -0.00014 2.13972 A13 2.10481 -0.00000 0.00001 0.00000 0.00001 2.10482 A14 2.08503 -0.00001 0.00003 -0.00001 0.00002 2.08505 A15 2.09334 0.00001 -0.00004 0.00001 -0.00003 2.09331 A16 2.08015 -0.00000 -0.00002 -0.00000 -0.00003 2.08012 A17 2.09042 0.00000 0.00002 0.00001 0.00003 2.09045 A18 2.11261 0.00000 -0.00000 -0.00000 -0.00001 2.11261 A19 2.11209 -0.00000 0.00003 -0.00000 0.00003 2.11211 A20 2.08893 -0.00000 -0.00001 -0.00001 -0.00002 2.08891 A21 2.08217 0.00001 -0.00001 0.00001 -0.00000 2.08217 A22 2.10592 0.00000 -0.00002 0.00000 -0.00002 2.10591 A23 2.07926 -0.00000 0.00002 -0.00001 0.00001 2.07927 A24 2.09800 0.00000 0.00000 0.00001 0.00001 2.09800 A25 2.26594 -0.00005 -0.00014 -0.00006 -0.00020 2.26574 A26 2.01146 0.00002 0.00008 0.00003 0.00011 2.01157 A27 2.00577 0.00003 0.00005 0.00003 0.00008 2.00585 A28 2.00459 0.00003 -0.00000 0.00003 0.00003 2.00461 A29 2.16120 -0.00003 -0.00003 -0.00002 -0.00005 2.16115 A30 2.11740 -0.00000 0.00003 -0.00001 0.00002 2.11742 A31 1.89483 0.00001 -0.00013 0.00004 -0.00009 1.89474 A32 1.98640 0.00002 -0.00008 0.00003 -0.00005 1.98634 A33 1.89527 -0.00003 0.00020 -0.00006 0.00014 1.89541 A34 1.90226 -0.00000 -0.00017 0.00004 -0.00012 1.90214 A35 1.87951 -0.00001 0.00008 -0.00004 0.00004 1.87955 A36 1.90274 0.00001 0.00011 -0.00001 0.00010 1.90284 D1 -3.13481 0.00001 0.00013 0.00059 0.00072 -3.13409 D2 0.00562 0.00001 -0.00011 0.00064 0.00053 0.00615 D3 -1.04541 0.00000 0.00040 0.00055 0.00095 -1.04446 D4 2.09503 0.00000 0.00016 0.00059 0.00075 2.09578 D5 1.06156 0.00000 0.00033 0.00056 0.00089 1.06245 D6 -2.08119 0.00001 0.00009 0.00060 0.00069 -2.08050 D7 3.13960 0.00000 -0.00025 0.00007 -0.00018 3.13942 D8 -0.00720 0.00000 -0.00099 0.00001 -0.00098 -0.00818 D9 -0.00085 -0.00000 -0.00001 0.00002 0.00001 -0.00083 D10 3.13554 -0.00000 -0.00075 -0.00003 -0.00078 3.13476 D11 -3.13888 -0.00000 0.00043 -0.00008 0.00034 -3.13854 D12 0.00125 -0.00000 0.00022 -0.00009 0.00013 0.00138 D13 0.00158 -0.00000 0.00019 -0.00004 0.00015 0.00174 D14 -3.14147 -0.00000 -0.00001 -0.00004 -0.00005 -3.14152 D15 -0.00065 0.00000 -0.00019 0.00000 -0.00019 -0.00084 D16 -3.14041 0.00000 0.00014 0.00003 0.00018 -3.14024 D17 -3.13676 0.00000 0.00059 0.00006 0.00065 -3.13611 D18 0.00666 0.00000 0.00092 0.00009 0.00102 0.00768 D19 3.07058 -0.00002 -0.00970 -0.00107 -0.01077 3.05981 D20 -0.06437 0.00001 -0.00962 0.00029 -0.00933 -0.07370 D21 -0.07636 -0.00002 -0.01046 -0.00113 -0.01159 -0.08795 D22 3.07187 0.00001 -0.01038 0.00023 -0.01015 3.06172 D23 0.00142 -0.00000 0.00020 -0.00001 0.00019 0.00160 D24 -3.14138 -0.00000 0.00005 -0.00000 0.00004 -3.14134 D25 3.14117 -0.00000 -0.00013 -0.00004 -0.00017 3.14099 D26 -0.00163 -0.00000 -0.00028 -0.00004 -0.00032 -0.00195 D27 -0.00068 -0.00000 -0.00001 -0.00001 -0.00002 -0.00070 D28 3.14122 -0.00000 0.00001 -0.00001 0.00000 3.14122 D29 -3.14105 -0.00000 0.00014 -0.00001 0.00013 -3.14092 D30 0.00085 -0.00000 0.00017 -0.00002 0.00015 0.00100 D31 -0.00084 0.00000 -0.00019 0.00003 -0.00015 -0.00099 D32 -3.14095 0.00000 0.00002 0.00004 0.00006 -3.14090 D33 3.14045 0.00000 -0.00021 0.00004 -0.00017 3.14028 D34 0.00033 0.00000 -0.00000 0.00004 0.00004 0.00037 D35 3.14115 0.00003 -0.00129 0.00105 -0.00024 3.14091 D36 -0.00132 0.00003 -0.00142 0.00096 -0.00046 -0.00178 D37 -0.00706 -0.00000 -0.00138 -0.00030 -0.00168 -0.00874 D38 3.13365 -0.00000 -0.00150 -0.00039 -0.00189 3.13176 D39 -2.12058 -0.00001 0.00150 -0.00200 -0.00050 -2.12107 D40 0.00113 0.00001 0.00114 -0.00190 -0.00076 0.00037 D41 2.12377 0.00001 0.00137 -0.00194 -0.00057 2.12320 D42 1.02187 -0.00001 0.00162 -0.00191 -0.00029 1.02158 D43 -3.13960 0.00001 0.00126 -0.00181 -0.00055 -3.14015 D44 -1.01696 0.00001 0.00149 -0.00185 -0.00036 -1.01732 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.031692 0.001800 NO RMS Displacement 0.005686 0.001200 NO Predicted change in Energy=-1.293820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057543 -0.048617 0.016550 2 6 0 0.036427 -0.023431 1.523773 3 6 0 1.227330 -0.020078 2.281689 4 6 0 1.165102 0.006215 3.677821 5 6 0 -0.062224 0.030209 4.331353 6 6 0 -1.225132 0.025837 3.582639 7 6 0 -1.182617 -0.001176 2.196520 8 1 0 -2.100602 -0.003627 1.623633 9 35 0 -2.932051 0.058204 4.472401 10 1 0 -0.094845 0.050646 5.412154 11 1 0 2.078725 0.009873 4.249126 12 7 0 2.447280 -0.051465 1.576437 13 6 0 3.732373 0.029861 2.043027 14 6 0 4.802532 -0.041088 0.975242 15 1 0 5.455522 -0.887641 1.193629 16 1 0 4.409275 -0.148214 -0.035156 17 1 0 5.406870 0.865926 1.027403 18 8 0 4.021724 0.152149 3.228245 19 1 0 2.363476 -0.141084 0.576254 20 1 0 -0.956383 -0.039698 -0.380633 21 1 0 0.580621 0.819544 -0.396151 22 1 0 0.550850 -0.946549 -0.368989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507581 0.000000 3 C 2.549524 1.411630 0.000000 4 C 3.825519 2.432017 1.397765 0.000000 5 C 4.317184 2.809824 2.422106 1.390686 0.000000 6 C 3.790486 2.415137 2.776535 2.392209 1.383093 7 C 2.508489 1.392535 2.411526 2.775985 2.411177 8 H 2.691158 2.139453 3.392410 3.858058 3.389377 9 Br 5.366907 4.184846 4.701681 4.173815 2.873428 10 H 5.398668 3.891302 3.398965 2.144144 1.081487 11 H 4.690767 3.405824 2.143963 1.077548 2.142624 12 N 2.853786 2.411591 1.409483 2.462340 3.727444 13 C 4.197278 3.732624 2.516881 3.043680 4.431184 14 C 4.840874 4.797598 3.806483 4.531784 5.910534 15 H 5.588171 5.497494 4.451309 5.037647 6.413523 16 H 4.353178 4.644096 3.938142 4.933021 6.252402 17 H 5.520282 5.466168 4.452729 5.075078 6.444028 18 O 5.105881 4.338046 2.955379 2.895463 4.232062 19 H 2.374688 2.515311 2.052798 3.328289 4.473715 20 H 1.088982 2.147720 3.443392 4.579722 4.796584 21 H 1.094365 2.166301 2.879935 4.195279 4.835865 22 H 1.094657 2.167793 2.888264 4.202587 4.839745 6 7 8 9 10 6 C 0.000000 7 C 1.387033 0.000000 8 H 2.145931 1.082083 0.000000 9 Br 1.925175 2.871181 2.968267 0.000000 10 H 2.150649 3.395031 4.287062 2.988801 0.000000 11 H 3.370450 3.853526 4.935603 5.015981 2.465503 12 N 4.185383 3.682823 4.548379 6.110306 4.602777 13 C 5.191076 4.917484 5.848129 7.093462 5.098926 14 C 6.567779 6.108610 6.933619 8.489038 6.609002 15 H 7.153527 6.771743 7.619803 9.055184 7.034409 16 H 6.698154 6.022562 6.719448 8.617177 7.071055 17 H 7.156705 6.748336 7.581145 9.058589 7.082344 18 O 5.260328 5.307837 6.331029 7.064824 4.661105 19 H 4.684476 3.901232 4.587362 6.577407 5.428262 20 H 3.972914 2.587351 2.308164 5.240686 5.857200 21 H 4.440887 3.241070 3.456313 6.051554 5.897785 22 H 4.440159 3.237357 3.448166 6.048073 5.901944 11 12 13 14 15 11 H 0.000000 12 N 2.698678 0.000000 13 C 2.757140 1.369593 0.000000 14 C 4.259112 2.430793 1.513420 0.000000 15 H 4.641589 3.145672 2.128974 1.091211 0.000000 16 H 4.879705 2.540869 2.192887 1.089509 1.775190 17 H 4.710507 3.146779 2.129422 1.091156 1.762101 18 O 2.199474 2.291027 1.226140 2.392285 2.697518 19 H 3.686985 1.007681 2.013585 2.473496 3.240255 20 H 5.536155 3.926218 5.278580 5.916376 6.656564 21 H 4.947573 2.852047 4.062847 4.521718 5.404308 22 H 4.957432 2.860473 4.110144 4.550122 5.147917 16 17 18 19 20 16 H 0.000000 17 H 1.775587 0.000000 18 O 3.300030 2.696630 0.000000 19 H 2.135220 3.237260 3.141469 0.000000 20 H 5.377863 6.579796 6.151614 3.456498 0.000000 21 H 3.965534 5.032031 5.042108 2.246541 1.760943 22 H 3.954266 5.368045 5.118027 2.197242 1.759053 21 22 21 H 0.000000 22 H 1.766553 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.049456 2.682586 0.028437 2 6 0 0.442045 1.303010 0.003492 3 6 0 1.243027 0.141004 -0.025971 4 6 0 0.641076 -1.120347 -0.045846 5 6 0 -0.744077 -1.243886 -0.035878 6 6 0 -1.522862 -0.101232 -0.007918 7 6 0 -0.942963 1.158617 0.011028 8 1 0 -1.564808 2.043890 0.033495 9 35 0 -3.441808 -0.255393 0.005580 10 1 0 -1.195752 -2.226416 -0.051280 11 1 0 1.259512 -2.002503 -0.067026 12 7 0 2.641610 0.315259 -0.041557 13 6 0 3.642374 -0.617984 0.016025 14 6 0 5.044695 -0.050389 -0.026064 15 1 0 5.566870 -0.477936 -0.883548 16 1 0 5.077389 1.036320 -0.096951 17 1 0 5.574320 -0.364163 0.874860 18 8 0 3.445719 -1.825546 0.096894 19 1 0 2.955138 1.271302 -0.097246 20 1 0 0.270666 3.443212 0.057017 21 1 0 1.685822 2.829567 0.906543 22 1 0 1.660483 2.874765 -0.859249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8798313 0.2700518 0.2368845 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1460305952 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.47D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.47D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000063 -0.000003 0.000010 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10887075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 920 398. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1263 611. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -3053.27953452 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012497 -0.000014852 0.000001851 2 6 0.000025202 0.000011766 0.000008036 3 6 -0.000011717 0.000067992 -0.000014919 4 6 -0.000005427 0.000001744 0.000000573 5 6 0.000012935 -0.000003844 -0.000000754 6 6 -0.000002515 -0.000003804 0.000015687 7 6 0.000000214 -0.000006651 0.000007209 8 1 0.000005865 0.000005255 0.000004052 9 35 0.000003072 0.000001099 0.000009091 10 1 0.000003815 0.000001221 0.000003721 11 1 0.000014206 0.000000671 -0.000000788 12 7 0.000004349 -0.000129994 0.000000537 13 6 -0.000024972 0.000083688 0.000016453 14 6 -0.000036364 -0.000047296 -0.000044416 15 1 0.000014512 0.000015652 -0.000003876 16 1 0.000010718 0.000010376 -0.000001865 17 1 0.000002814 0.000004451 0.000016788 18 8 -0.000018693 -0.000027836 -0.000015845 19 1 -0.000006430 0.000014173 -0.000001283 20 1 -0.000002472 0.000027469 0.000005213 21 1 -0.000002437 -0.000004762 -0.000009220 22 1 0.000000827 -0.000006521 0.000003754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129994 RMS 0.000024959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062655 RMS 0.000016311 Search for a local minimum. Step number 21 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 DE= -2.73D-07 DEPred=-1.29D-07 R= 2.11D+00 Trust test= 2.11D+00 RLast= 2.14D-02 DXMaxT set to 1.07D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 1 0 ITU= 0 Eigenvalues --- 0.00020 0.00022 0.00282 0.01055 0.01527 Eigenvalues --- 0.01951 0.02075 0.02191 0.02218 0.02246 Eigenvalues --- 0.02256 0.02267 0.02395 0.03036 0.04135 Eigenvalues --- 0.07092 0.07146 0.07295 0.08099 0.15582 Eigenvalues --- 0.15814 0.16001 0.16003 0.16006 0.16030 Eigenvalues --- 0.16076 0.16269 0.16514 0.17052 0.17246 Eigenvalues --- 0.22300 0.22650 0.23562 0.24502 0.24916 Eigenvalues --- 0.25017 0.26496 0.29880 0.31853 0.33296 Eigenvalues --- 0.34326 0.34517 0.34657 0.34905 0.35029 Eigenvalues --- 0.35054 0.35395 0.35777 0.35858 0.38630 Eigenvalues --- 0.42328 0.43818 0.45792 0.46807 0.47034 Eigenvalues --- 0.47493 0.48157 0.50945 0.63863 0.88393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.24454186D-07. 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: 2.09239 -2.00000 0.90761 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01116707 RMS(Int)= 0.00008724 Iteration 2 RMS(Cart)= 0.00010937 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84892 0.00001 0.00000 -0.00000 -0.00000 2.84891 R2 2.05788 -0.00000 0.00000 0.00001 0.00001 2.05789 R3 2.06805 -0.00000 -0.00002 -0.00007 -0.00009 2.06796 R4 2.06860 0.00001 0.00001 0.00007 0.00008 2.06868 R5 2.66759 -0.00005 -0.00002 -0.00006 -0.00009 2.66751 R6 2.63151 0.00001 0.00002 0.00005 0.00007 2.63158 R7 2.64139 -0.00000 0.00001 -0.00001 -0.00001 2.64139 R8 2.66354 -0.00004 0.00002 0.00009 0.00011 2.66365 R9 2.62802 -0.00001 -0.00002 -0.00005 -0.00007 2.62795 R10 2.03627 0.00001 0.00001 0.00003 0.00003 2.03630 R11 2.61367 0.00000 0.00002 0.00005 0.00006 2.61373 R12 2.04371 0.00000 0.00000 -0.00000 0.00000 2.04371 R13 2.62111 0.00002 -0.00001 -0.00004 -0.00005 2.62107 R14 3.63805 0.00000 -0.00000 -0.00001 -0.00001 3.63804 R15 2.04484 -0.00000 0.00000 0.00000 0.00000 2.04484 R16 2.58816 -0.00004 0.00002 0.00005 0.00007 2.58823 R17 1.90424 -0.00000 -0.00000 0.00000 -0.00000 1.90424 R18 2.85995 0.00001 0.00002 0.00002 0.00005 2.86000 R19 2.31707 -0.00002 -0.00003 -0.00007 -0.00010 2.31697 R20 2.06209 -0.00000 -0.00001 0.00000 -0.00000 2.06209 R21 2.05887 -0.00001 -0.00001 -0.00000 -0.00001 2.05886 R22 2.06199 0.00001 0.00000 -0.00002 -0.00002 2.06197 A1 1.92993 -0.00000 -0.00000 -0.00002 -0.00002 1.92991 A2 1.95031 0.00002 -0.00002 -0.00018 -0.00020 1.95011 A3 1.95210 -0.00001 0.00004 0.00019 0.00023 1.95234 A4 1.87653 -0.00001 0.00004 0.00032 0.00035 1.87688 A5 1.87324 0.00001 -0.00003 -0.00026 -0.00029 1.87294 A6 1.87813 -0.00000 -0.00002 -0.00006 -0.00008 1.87805 A7 2.12352 -0.00002 0.00001 0.00003 0.00004 2.12355 A8 2.08923 0.00003 -0.00000 -0.00001 -0.00001 2.08922 A9 2.07043 -0.00001 -0.00000 -0.00002 -0.00002 2.07041 A10 2.09297 0.00002 0.00001 0.00003 0.00004 2.09301 A11 2.05047 -0.00001 0.00005 0.00021 0.00026 2.05073 A12 2.13972 -0.00001 -0.00006 -0.00025 -0.00031 2.13942 A13 2.10482 -0.00000 0.00000 0.00002 0.00002 2.10484 A14 2.08505 -0.00001 -0.00000 0.00004 0.00003 2.08509 A15 2.09331 0.00001 -0.00000 -0.00006 -0.00006 2.09325 A16 2.08012 -0.00001 -0.00001 -0.00005 -0.00006 2.08007 A17 2.09045 0.00000 0.00001 0.00006 0.00007 2.09053 A18 2.11261 0.00000 -0.00001 -0.00001 -0.00001 2.11259 A19 2.11211 -0.00001 0.00001 0.00004 0.00004 2.11216 A20 2.08891 -0.00000 -0.00001 -0.00004 -0.00005 2.08885 A21 2.08217 0.00001 0.00001 0.00000 0.00001 2.08217 A22 2.10591 0.00000 -0.00000 -0.00002 -0.00003 2.10588 A23 2.07927 -0.00000 -0.00000 0.00001 0.00000 2.07928 A24 2.09800 0.00000 0.00001 0.00001 0.00002 2.09803 A25 2.26574 -0.00006 -0.00011 -0.00037 -0.00049 2.26526 A26 2.01157 0.00003 0.00005 0.00020 0.00026 2.01182 A27 2.00585 0.00004 0.00005 0.00015 0.00019 2.00604 A28 2.00461 0.00003 0.00003 0.00004 0.00007 2.00469 A29 2.16115 -0.00003 -0.00003 -0.00009 -0.00012 2.16103 A30 2.11742 0.00001 -0.00000 0.00005 0.00005 2.11747 A31 1.89474 0.00002 0.00000 -0.00007 -0.00007 1.89467 A32 1.98634 0.00003 0.00000 -0.00004 -0.00003 1.98631 A33 1.89541 -0.00004 -0.00001 0.00009 0.00008 1.89549 A34 1.90214 -0.00000 -0.00000 -0.00010 -0.00010 1.90204 A35 1.87955 -0.00001 -0.00002 0.00001 -0.00000 1.87955 A36 1.90284 0.00000 0.00002 0.00011 0.00013 1.90298 D1 -3.13409 0.00001 0.00069 0.00213 0.00281 -3.13127 D2 0.00615 0.00002 0.00066 0.00195 0.00261 0.00876 D3 -1.04446 0.00000 0.00071 0.00240 0.00312 -1.04135 D4 2.09578 0.00001 0.00069 0.00222 0.00291 2.09869 D5 1.06245 0.00000 0.00071 0.00234 0.00304 1.06549 D6 -2.08050 0.00001 0.00068 0.00215 0.00284 -2.07766 D7 3.13942 0.00000 0.00000 -0.00019 -0.00019 3.13923 D8 -0.00818 0.00000 -0.00028 -0.00155 -0.00183 -0.01000 D9 -0.00083 -0.00000 0.00002 -0.00001 0.00001 -0.00082 D10 3.13476 -0.00000 -0.00026 -0.00137 -0.00162 3.13313 D11 -3.13854 -0.00001 0.00003 0.00042 0.00045 -3.13809 D12 0.00138 -0.00000 -0.00003 0.00008 0.00005 0.00144 D13 0.00174 -0.00000 0.00001 0.00024 0.00025 0.00199 D14 -3.14152 -0.00000 -0.00005 -0.00010 -0.00015 3.14152 D15 -0.00084 0.00000 -0.00005 -0.00025 -0.00031 -0.00114 D16 -3.14024 0.00000 0.00008 0.00022 0.00030 -3.13993 D17 -3.13611 0.00000 0.00024 0.00117 0.00141 -3.13469 D18 0.00768 0.00000 0.00038 0.00165 0.00203 0.00970 D19 3.05981 -0.00002 -0.00404 -0.01741 -0.02144 3.03837 D20 -0.07370 0.00002 -0.00253 -0.01407 -0.01659 -0.09029 D21 -0.08795 -0.00002 -0.00433 -0.01880 -0.02313 -0.11108 D22 3.06172 0.00002 -0.00282 -0.01546 -0.01828 3.04344 D23 0.00160 -0.00000 0.00005 0.00028 0.00033 0.00194 D24 -3.14134 -0.00000 0.00001 0.00004 0.00005 -3.14130 D25 3.14099 -0.00000 -0.00008 -0.00020 -0.00028 3.14071 D26 -0.00195 0.00000 -0.00013 -0.00044 -0.00057 -0.00252 D27 -0.00070 -0.00000 -0.00001 -0.00005 -0.00007 -0.00077 D28 3.14122 -0.00000 -0.00001 -0.00002 -0.00003 3.14119 D29 -3.14092 -0.00000 0.00003 0.00020 0.00022 -3.14070 D30 0.00100 -0.00000 0.00003 0.00023 0.00026 0.00126 D31 -0.00099 0.00000 -0.00002 -0.00021 -0.00023 -0.00122 D32 -3.14090 0.00000 0.00005 0.00013 0.00017 -3.14072 D33 3.14028 0.00000 -0.00002 -0.00024 -0.00026 3.14001 D34 0.00037 0.00000 0.00004 0.00010 0.00014 0.00051 D35 3.14091 0.00004 0.00077 0.00065 0.00142 -3.14085 D36 -0.00178 0.00004 0.00063 0.00031 0.00094 -0.00084 D37 -0.00874 0.00000 -0.00074 -0.00268 -0.00342 -0.01216 D38 3.13176 0.00000 -0.00087 -0.00303 -0.00390 3.12786 D39 -2.12107 -0.00002 -0.00174 -0.00165 -0.00339 -2.12447 D40 0.00037 0.00001 -0.00173 -0.00186 -0.00360 -0.00322 D41 2.12320 0.00001 -0.00171 -0.00168 -0.00339 2.11981 D42 1.02158 -0.00002 -0.00161 -0.00132 -0.00293 1.01866 D43 -3.14015 0.00001 -0.00160 -0.00153 -0.00313 3.13990 D44 -1.01732 0.00001 -0.00158 -0.00134 -0.00292 -1.02025 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.057224 0.001800 NO RMS Displacement 0.011168 0.001200 NO Predicted change in Energy=-2.292331D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057450 -0.043635 0.016428 2 6 0 0.036430 -0.022487 1.523713 3 6 0 1.227284 -0.024594 2.281624 4 6 0 1.165160 -0.001689 3.677816 5 6 0 -0.062026 0.024629 4.331447 6 6 0 -1.224961 0.025575 3.582700 7 6 0 -1.182574 0.001665 2.196546 8 1 0 -2.100567 0.003532 1.623664 9 35 0 -2.931732 0.061164 4.472610 10 1 0 -0.094617 0.042437 5.412296 11 1 0 2.078799 -0.001908 4.249140 12 7 0 2.447349 -0.059827 1.576639 13 6 0 3.731736 0.038523 2.042003 14 6 0 4.802717 -0.041577 0.975654 15 1 0 5.463922 -0.877513 1.209652 16 1 0 4.410657 -0.171376 -0.032541 17 1 0 5.398147 0.872107 1.010999 18 8 0 4.019743 0.182431 3.225063 19 1 0 2.364115 -0.162998 0.577716 20 1 0 -0.956411 -0.027873 -0.380727 21 1 0 0.585731 0.822558 -0.393643 22 1 0 0.545443 -0.943347 -0.371834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507580 0.000000 3 C 2.549508 1.411584 0.000000 4 C 3.825512 2.432000 1.397761 0.000000 5 C 4.317212 2.809855 2.422089 1.390652 0.000000 6 C 3.790470 2.415128 2.776477 2.392169 1.383127 7 C 2.508510 1.392572 2.411503 2.775974 2.411215 8 H 2.691184 2.139492 3.392389 3.858049 3.389422 9 Br 5.366912 4.184851 4.701616 4.173748 2.873408 10 H 5.398696 3.891332 3.398973 2.144156 1.081487 11 H 4.690783 3.405826 2.143994 1.077566 2.142571 12 N 2.854145 2.411790 1.409540 2.462180 3.727340 13 C 4.196437 3.731975 2.516681 3.043816 4.431070 14 C 4.841248 4.797731 3.806516 4.531566 5.910284 15 H 5.599025 5.503397 4.452606 5.033712 6.410583 16 H 4.355356 4.645208 3.938371 4.932423 6.252016 17 H 5.509156 5.459962 4.451365 5.078741 6.446478 18 O 5.103549 4.336285 2.954787 2.896123 4.232001 19 H 2.376972 2.516500 2.053008 3.327782 4.473462 20 H 1.088988 2.147709 3.443349 4.579686 4.796589 21 H 1.094317 2.166122 2.878595 4.194270 4.835571 22 H 1.094699 2.167989 2.889611 4.203621 4.840129 6 7 8 9 10 6 C 0.000000 7 C 1.387008 0.000000 8 H 2.145925 1.082085 0.000000 9 Br 1.925168 2.871161 2.968273 0.000000 10 H 2.150671 3.395050 4.287083 2.988743 0.000000 11 H 3.370420 3.853533 4.935611 5.015909 2.465489 12 N 4.185384 3.682989 4.548601 6.110303 4.602642 13 C 5.190642 4.916878 5.847393 7.092967 5.099006 14 C 6.567656 6.108695 6.933779 8.488873 6.608686 15 H 7.154585 6.776638 7.626871 9.056215 7.028932 16 H 6.698429 6.023537 6.720837 8.617490 7.070323 17 H 7.155125 6.743076 7.573671 9.056890 7.087328 18 O 5.259224 5.306094 6.328877 7.063575 4.661710 19 H 4.684758 3.902144 4.588587 6.577724 5.427774 20 H 3.972874 2.587345 2.308173 5.240677 5.857196 21 H 4.441294 3.241889 3.457822 6.052494 5.897490 22 H 4.439761 3.236613 3.446733 6.047183 5.902339 11 12 13 14 15 11 H 0.000000 12 N 2.698415 0.000000 13 C 2.757769 1.369630 0.000000 14 C 4.258757 2.430900 1.513445 0.000000 15 H 4.632951 3.146904 2.128944 1.091209 0.000000 16 H 4.878430 2.540961 2.192881 1.089503 1.775117 17 H 4.718848 3.145736 2.129496 1.091148 1.762090 18 O 2.202266 2.290941 1.226087 2.392294 2.696483 19 H 3.686015 1.007681 2.013736 2.473838 3.243251 20 H 5.536140 3.926562 5.277571 5.916715 6.668724 21 H 4.946153 2.850656 4.055173 4.517153 5.409024 22 H 4.958920 2.862586 4.116204 4.555578 5.166901 16 17 18 19 20 16 H 0.000000 17 H 1.775660 0.000000 18 O 3.299997 2.697727 0.000000 19 H 2.135607 3.234892 3.141476 0.000000 20 H 5.380264 6.567136 6.148826 3.458723 0.000000 21 H 3.968420 5.013464 5.029636 2.253333 1.761136 22 H 3.956126 5.362539 5.125993 2.195030 1.758903 21 22 21 H 0.000000 22 H 1.766499 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.049820 2.682268 0.034975 2 6 0 0.442262 1.302878 0.004064 3 6 0 1.243034 0.141002 -0.033027 4 6 0 0.640961 -1.120196 -0.058033 5 6 0 -0.744133 -1.243748 -0.045363 6 6 0 -1.522766 -0.101155 -0.009955 7 6 0 -0.942775 1.158541 0.013845 8 1 0 -1.564503 2.043727 0.042286 9 35 0 -3.441674 -0.255328 0.007316 10 1 0 -1.195949 -2.226143 -0.064759 11 1 0 1.259277 -2.002307 -0.084741 12 7 0 2.641668 0.314893 -0.052776 13 6 0 3.642014 -0.617791 0.019972 14 6 0 5.044670 -0.051686 -0.031006 15 1 0 5.567818 -0.495899 -0.879374 16 1 0 5.077910 1.033423 -0.122932 17 1 0 5.572933 -0.348255 0.876512 18 8 0 3.444652 -1.823689 0.120705 19 1 0 2.955455 1.270062 -0.120677 20 1 0 0.271172 3.442686 0.071921 21 1 0 1.690356 2.823374 0.910950 22 1 0 1.656690 2.880389 -0.854307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8798931 0.2700606 0.2369261 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1565975569 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.55D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.62D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000136 -0.000005 0.000029 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10932843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 828 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 960 254. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -3053.27953507 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011942 -0.000010716 -0.000001464 2 6 0.000031082 0.000008403 0.000006424 3 6 -0.000031604 0.000070600 -0.000005811 4 6 0.000010525 0.000011717 -0.000028405 5 6 0.000006567 -0.000002996 0.000008522 6 6 0.000002540 -0.000005625 0.000020150 7 6 0.000001215 -0.000008462 0.000005077 8 1 0.000006750 0.000002929 0.000005256 9 35 0.000002183 0.000001827 0.000009033 10 1 0.000004495 0.000002023 0.000002975 11 1 0.000013674 -0.000009248 0.000007974 12 7 0.000033468 -0.000120908 0.000012674 13 6 -0.000047268 0.000101821 -0.000044131 14 6 -0.000052207 -0.000092929 -0.000030319 15 1 0.000013273 0.000025329 -0.000002584 16 1 0.000007818 0.000024915 -0.000006449 17 1 0.000004219 0.000018094 0.000012743 18 8 -0.000012429 -0.000033044 0.000034517 19 1 -0.000008963 0.000009955 -0.000013144 20 1 -0.000002290 0.000028504 0.000007563 21 1 -0.000000185 -0.000011346 -0.000005632 22 1 0.000005196 -0.000010844 0.000005033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120908 RMS 0.000029746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075514 RMS 0.000020219 Search for a local minimum. Step number 22 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 DE= -5.48D-07 DEPred=-2.29D-07 R= 2.39D+00 Trust test= 2.39D+00 RLast= 4.20D-02 DXMaxT set to 1.07D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 0 0 Eigenvalues --- 0.00018 0.00021 0.00284 0.00937 0.01528 Eigenvalues --- 0.01943 0.02096 0.02176 0.02201 0.02245 Eigenvalues --- 0.02256 0.02264 0.02398 0.02555 0.04198 Eigenvalues --- 0.07092 0.07173 0.07382 0.07999 0.15528 Eigenvalues --- 0.15780 0.16001 0.16003 0.16018 0.16050 Eigenvalues --- 0.16089 0.16263 0.16461 0.16867 0.17183 Eigenvalues --- 0.22297 0.22622 0.23562 0.24437 0.24924 Eigenvalues --- 0.25018 0.26605 0.29377 0.31857 0.33510 Eigenvalues --- 0.34325 0.34520 0.34740 0.34910 0.35029 Eigenvalues --- 0.35112 0.35443 0.35785 0.35859 0.38587 Eigenvalues --- 0.42365 0.43976 0.45700 0.46702 0.47018 Eigenvalues --- 0.47422 0.48019 0.51270 0.64246 0.90768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.37956884D-07. 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: 2.17639 -2.00000 0.82361 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00908010 RMS(Int)= 0.00005620 Iteration 2 RMS(Cart)= 0.00007420 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84891 0.00000 0.00001 -0.00001 -0.00001 2.84891 R2 2.05789 -0.00000 0.00001 0.00000 0.00001 2.05790 R3 2.06796 -0.00001 -0.00007 -0.00003 -0.00010 2.06786 R4 2.06868 0.00001 0.00007 0.00002 0.00009 2.06877 R5 2.66751 -0.00007 -0.00008 -0.00006 -0.00014 2.66737 R6 2.63158 0.00001 0.00006 0.00001 0.00007 2.63165 R7 2.64139 -0.00002 -0.00000 -0.00001 -0.00001 2.64137 R8 2.66365 -0.00004 0.00007 0.00001 0.00008 2.66373 R9 2.62795 -0.00000 -0.00006 -0.00001 -0.00006 2.62789 R10 2.03630 0.00001 0.00003 0.00002 0.00004 2.03635 R11 2.61373 0.00000 0.00005 0.00002 0.00007 2.61380 R12 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R13 2.62107 0.00002 -0.00003 -0.00000 -0.00003 2.62103 R14 3.63804 0.00000 -0.00001 -0.00001 -0.00002 3.63803 R15 2.04484 -0.00001 0.00000 -0.00000 -0.00000 2.04484 R16 2.58823 -0.00008 0.00004 -0.00004 0.00001 2.58823 R17 1.90424 0.00001 -0.00000 0.00001 0.00001 1.90425 R18 2.86000 -0.00001 0.00004 -0.00000 0.00004 2.86003 R19 2.31697 0.00003 -0.00008 0.00001 -0.00008 2.31689 R20 2.06209 -0.00001 -0.00002 -0.00000 -0.00002 2.06207 R21 2.05886 -0.00001 -0.00001 -0.00001 -0.00002 2.05884 R22 2.06197 0.00002 0.00001 0.00001 0.00002 2.06199 A1 1.92991 -0.00000 -0.00003 0.00001 -0.00001 1.92990 A2 1.95011 0.00001 -0.00011 0.00002 -0.00009 1.95002 A3 1.95234 -0.00001 0.00015 -0.00006 0.00009 1.95243 A4 1.87688 -0.00001 0.00021 -0.00003 0.00018 1.87705 A5 1.87294 0.00002 -0.00017 0.00008 -0.00009 1.87285 A6 1.87805 -0.00000 -0.00006 -0.00002 -0.00008 1.87798 A7 2.12355 -0.00003 0.00002 -0.00005 -0.00002 2.12353 A8 2.08922 0.00005 -0.00000 0.00005 0.00005 2.08927 A9 2.07041 -0.00001 -0.00002 -0.00000 -0.00003 2.07039 A10 2.09301 0.00003 0.00003 0.00003 0.00007 2.09308 A11 2.05073 -0.00002 0.00020 0.00000 0.00020 2.05093 A12 2.13942 -0.00002 -0.00024 -0.00004 -0.00028 2.13914 A13 2.10484 -0.00000 0.00002 -0.00001 0.00001 2.10485 A14 2.08509 0.00000 0.00002 0.00006 0.00009 2.08517 A15 2.09325 -0.00000 -0.00004 -0.00005 -0.00009 2.09316 A16 2.08007 -0.00001 -0.00004 -0.00001 -0.00006 2.08001 A17 2.09053 0.00001 0.00006 0.00001 0.00007 2.09060 A18 2.11259 0.00001 -0.00001 -0.00000 -0.00001 2.11258 A19 2.11216 -0.00001 0.00003 0.00001 0.00004 2.11220 A20 2.08885 -0.00000 -0.00004 -0.00001 -0.00005 2.08880 A21 2.08217 0.00001 0.00001 -0.00000 0.00001 2.08218 A22 2.10588 0.00000 -0.00002 -0.00001 -0.00003 2.10584 A23 2.07928 -0.00000 -0.00000 0.00000 -0.00000 2.07928 A24 2.09803 0.00000 0.00002 0.00001 0.00003 2.09806 A25 2.26526 -0.00007 -0.00041 -0.00013 -0.00054 2.26471 A26 2.01182 0.00003 0.00021 0.00004 0.00025 2.01207 A27 2.00604 0.00004 0.00016 0.00007 0.00022 2.00626 A28 2.00469 0.00001 0.00006 0.00004 0.00009 2.00478 A29 2.16103 -0.00003 -0.00010 -0.00004 -0.00014 2.16090 A30 2.11747 0.00002 0.00004 0.00000 0.00004 2.11751 A31 1.89467 0.00002 -0.00001 0.00005 0.00004 1.89471 A32 1.98631 0.00002 0.00000 0.00004 0.00005 1.98636 A33 1.89549 -0.00004 -0.00002 -0.00008 -0.00010 1.89538 A34 1.90204 0.00001 -0.00002 0.00005 0.00002 1.90206 A35 1.87955 -0.00001 -0.00004 -0.00006 -0.00010 1.87945 A36 1.90298 -0.00000 0.00008 -0.00000 0.00008 1.90305 D1 -3.13127 0.00001 0.00271 0.00139 0.00411 -3.12717 D2 0.00876 0.00002 0.00263 0.00154 0.00417 0.01294 D3 -1.04135 0.00001 0.00289 0.00137 0.00426 -1.03709 D4 2.09869 0.00001 0.00281 0.00152 0.00433 2.10301 D5 1.06549 0.00000 0.00285 0.00132 0.00417 1.06966 D6 -2.07766 0.00001 0.00277 0.00147 0.00423 -2.07343 D7 3.13923 0.00001 -0.00008 0.00028 0.00020 3.13943 D8 -0.01000 0.00001 -0.00134 0.00014 -0.00121 -0.01121 D9 -0.00082 0.00000 0.00000 0.00013 0.00014 -0.00069 D10 3.13313 0.00000 -0.00127 -0.00001 -0.00127 3.13186 D11 -3.13809 -0.00001 0.00025 -0.00021 0.00004 -3.13805 D12 0.00144 -0.00000 -0.00005 -0.00022 -0.00027 0.00117 D13 0.00199 -0.00000 0.00017 -0.00006 0.00011 0.00210 D14 3.14152 -0.00000 -0.00013 -0.00007 -0.00020 3.14132 D15 -0.00114 0.00000 -0.00021 -0.00012 -0.00033 -0.00147 D16 -3.13993 -0.00000 0.00021 -0.00016 0.00005 -3.13988 D17 -3.13469 0.00000 0.00113 0.00003 0.00116 -3.13354 D18 0.00970 -0.00000 0.00155 -0.00001 0.00153 0.01124 D19 3.03837 -0.00002 -0.01636 -0.00169 -0.01804 3.02033 D20 -0.09029 0.00002 -0.01184 -0.00022 -0.01206 -0.10235 D21 -0.11108 -0.00002 -0.01766 -0.00183 -0.01949 -0.13057 D22 3.04344 0.00002 -0.01314 -0.00036 -0.01351 3.02994 D23 0.00194 -0.00000 0.00024 0.00003 0.00027 0.00220 D24 -3.14130 -0.00000 0.00002 0.00003 0.00005 -3.14124 D25 3.14071 0.00000 -0.00019 0.00007 -0.00011 3.14060 D26 -0.00252 0.00000 -0.00040 0.00007 -0.00033 -0.00285 D27 -0.00077 0.00000 -0.00006 0.00004 -0.00002 -0.00079 D28 3.14119 0.00000 -0.00004 0.00002 -0.00002 3.14117 D29 -3.14070 -0.00000 0.00016 0.00004 0.00020 -3.14050 D30 0.00126 0.00000 0.00018 0.00002 0.00020 0.00146 D31 -0.00122 0.00000 -0.00015 -0.00002 -0.00017 -0.00139 D32 -3.14072 -0.00000 0.00016 -0.00001 0.00014 -3.14058 D33 3.14001 0.00000 -0.00017 -0.00000 -0.00017 3.13984 D34 0.00051 -0.00000 0.00013 0.00001 0.00014 0.00065 D35 -3.14085 0.00004 0.00187 0.00070 0.00257 -3.13828 D36 -0.00084 0.00005 0.00148 0.00086 0.00234 0.00150 D37 -0.01216 0.00000 -0.00264 -0.00076 -0.00339 -0.01555 D38 3.12786 0.00001 -0.00303 -0.00060 -0.00362 3.12423 D39 -2.12447 -0.00002 -0.00358 0.00041 -0.00317 -2.12764 D40 -0.00322 0.00003 -0.00361 0.00053 -0.00308 -0.00630 D41 2.11981 0.00001 -0.00352 0.00050 -0.00302 2.11678 D42 1.01866 -0.00002 -0.00320 0.00026 -0.00295 1.01571 D43 3.13990 0.00002 -0.00323 0.00038 -0.00286 3.13705 D44 -1.02025 -0.00000 -0.00314 0.00034 -0.00280 -1.02305 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.043771 0.001800 NO RMS Displacement 0.009080 0.001200 NO Predicted change in Energy=-2.426098D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057534 -0.040222 0.016380 2 6 0 0.036475 -0.021855 1.523696 3 6 0 1.227226 -0.028685 2.281605 4 6 0 1.165200 -0.008485 3.677837 5 6 0 -0.061854 0.020142 4.331546 6 6 0 -1.224795 0.025787 3.582760 7 6 0 -1.182501 0.004323 2.196581 8 1 0 -2.100474 0.009999 1.623693 9 35 0 -2.931424 0.064591 4.472790 10 1 0 -0.094438 0.035859 5.412428 11 1 0 2.078821 -0.012257 4.249220 12 7 0 2.447367 -0.067473 1.576850 13 6 0 3.731020 0.045012 2.041045 14 6 0 4.802767 -0.041190 0.975915 15 1 0 5.471295 -0.867769 1.221991 16 1 0 4.411994 -0.189006 -0.030284 17 1 0 5.390175 0.878095 0.998109 18 8 0 4.017727 0.205593 3.222231 19 1 0 2.364579 -0.180417 0.578944 20 1 0 -0.956157 -0.016722 -0.380842 21 1 0 0.591932 0.823023 -0.391842 22 1 0 0.539329 -0.942546 -0.373686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507576 0.000000 3 C 2.549423 1.411509 0.000000 4 C 3.825468 2.431979 1.397755 0.000000 5 C 4.317240 2.809885 2.422059 1.390617 0.000000 6 C 3.790488 2.415123 2.776396 2.392131 1.383164 7 C 2.508575 1.392610 2.411452 2.775965 2.411260 8 H 2.691278 2.139525 3.392334 3.858041 3.389475 9 Br 5.366978 4.184860 4.701527 4.173682 2.873388 10 H 5.398724 3.891363 3.398973 2.144169 1.081488 11 H 4.690770 3.405840 2.144060 1.077588 2.142503 12 N 2.854315 2.411909 1.409585 2.462027 3.727226 13 C 4.195359 3.731190 2.516403 3.043909 4.430903 14 C 4.841275 4.797705 3.806505 4.531374 5.910039 15 H 5.607776 5.508526 4.454096 5.031104 6.408858 16 H 4.357252 4.646284 3.938691 4.931980 6.251770 17 H 5.499469 5.454195 4.449692 5.081080 6.447674 18 O 5.101083 4.334411 2.954076 2.896605 4.231779 19 H 2.378780 2.517492 2.053205 3.327342 4.473234 20 H 1.088993 2.147699 3.443243 4.579639 4.796638 21 H 1.094266 2.166019 2.876860 4.193129 4.835540 22 H 1.094745 2.168085 2.891179 4.204644 4.840186 6 7 8 9 10 6 C 0.000000 7 C 1.386991 0.000000 8 H 2.145928 1.082085 0.000000 9 Br 1.925160 2.871148 2.968301 0.000000 10 H 2.150696 3.395077 4.287116 2.988685 0.000000 11 H 3.370384 3.853546 4.935625 5.015819 2.465446 12 N 4.185349 3.683091 4.548743 6.110262 4.602511 13 C 5.190120 4.916150 5.846514 7.092385 5.099062 14 C 6.567468 6.108643 6.933756 8.488642 6.608419 15 H 7.156067 6.781104 7.633056 9.057742 7.025218 16 H 6.698777 6.024506 6.722164 8.617876 7.069768 17 H 7.152948 6.737943 7.566688 9.054513 7.090596 18 O 5.257980 5.304228 6.326608 7.062187 4.662154 19 H 4.684980 3.902903 4.589604 6.577972 5.427348 20 H 3.972923 2.587428 2.308319 5.240804 5.857243 21 H 4.442246 3.243272 3.460122 6.054247 5.897481 22 H 4.438837 3.235357 3.444623 6.045559 5.902377 11 12 13 14 15 11 H 0.000000 12 N 2.698228 0.000000 13 C 2.758455 1.369633 0.000000 14 C 4.258550 2.430992 1.513465 0.000000 15 H 4.626543 3.148101 2.128986 1.091200 0.000000 16 H 4.877406 2.541144 2.192920 1.089490 1.775115 17 H 4.725200 3.144703 2.129446 1.091157 1.762029 18 O 2.204886 2.290824 1.226045 2.392306 2.695538 19 H 3.685222 1.007684 2.013881 2.474213 3.246175 20 H 5.536116 3.926718 5.276265 5.916637 6.678735 21 H 4.944491 2.848047 4.046989 4.510960 5.410308 22 H 4.960518 2.865477 4.122268 4.561882 5.184214 16 17 18 19 20 16 H 0.000000 17 H 1.775706 0.000000 18 O 3.300001 2.698627 0.000000 19 H 2.136151 3.232704 3.141475 0.000000 20 H 5.382344 6.555771 6.145818 3.460531 0.000000 21 H 3.968351 4.995812 5.017850 2.256457 1.761213 22 H 3.960213 5.359782 5.133040 2.195424 1.758886 21 22 21 H 0.000000 22 H 1.766446 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.050372 2.681857 0.039655 2 6 0 0.442534 1.302702 0.004306 3 6 0 1.243029 0.140944 -0.039112 4 6 0 0.640821 -1.120091 -0.068331 5 6 0 -0.744217 -1.243620 -0.053291 6 6 0 -1.522662 -0.101067 -0.011604 7 6 0 -0.942535 1.158467 0.016150 8 1 0 -1.564106 2.043587 0.049625 9 35 0 -3.441532 -0.255202 0.008989 10 1 0 -1.196204 -2.225867 -0.075955 11 1 0 1.258959 -2.002197 -0.099816 12 7 0 2.641695 0.314498 -0.062427 13 6 0 3.641574 -0.617603 0.023144 14 6 0 5.044592 -0.052882 -0.033489 15 1 0 5.569489 -0.510416 -0.873645 16 1 0 5.078535 1.030646 -0.142125 17 1 0 5.570660 -0.335672 0.879696 18 8 0 3.443438 -1.821962 0.139114 19 1 0 2.955719 1.268939 -0.138970 20 1 0 0.271995 3.442082 0.085428 21 1 0 1.696003 2.817752 0.912644 22 1 0 1.652148 2.885175 -0.851970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8800251 0.2700753 0.2369716 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1743387883 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.63D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.75D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000108 -0.000005 0.000037 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10932843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1262 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 929 372. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -3053.27953532 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004950 -0.000002897 -0.000004920 2 6 0.000021803 0.000001743 0.000003856 3 6 -0.000036340 0.000053182 0.000006824 4 6 0.000026342 0.000016783 -0.000046101 5 6 -0.000003944 -0.000000798 0.000014446 6 6 0.000009024 -0.000005566 0.000019974 7 6 0.000002336 -0.000007441 0.000002459 8 1 0.000005047 -0.000000865 0.000006391 9 35 0.000000807 0.000003143 0.000008622 10 1 0.000005194 0.000001317 0.000001735 11 1 0.000009612 -0.000011758 0.000007022 12 7 0.000050616 -0.000074360 0.000014952 13 6 -0.000049382 0.000081421 -0.000089263 14 6 -0.000049835 -0.000103735 -0.000004892 15 1 0.000005647 0.000025662 -0.000002143 16 1 0.000000012 0.000030326 -0.000011526 17 1 0.000003399 0.000025114 0.000001221 18 8 -0.000002557 -0.000029144 0.000076491 19 1 -0.000006280 0.000001597 -0.000019153 20 1 -0.000001279 0.000018140 0.000008466 21 1 0.000000676 -0.000012034 -0.000001135 22 1 0.000004151 -0.000009829 0.000006675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103735 RMS 0.000029631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079551 RMS 0.000019960 Search for a local minimum. Step number 23 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.47D-07 DEPred=-2.43D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.52D-02 DXMaxT set to 1.07D+00 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 0 0 Eigenvalues --- 0.00019 0.00051 0.00273 0.00707 0.01528 Eigenvalues --- 0.01878 0.02031 0.02100 0.02198 0.02238 Eigenvalues --- 0.02257 0.02260 0.02325 0.02411 0.04217 Eigenvalues --- 0.07086 0.07178 0.07436 0.07610 0.15470 Eigenvalues --- 0.15745 0.16001 0.16003 0.16022 0.16043 Eigenvalues --- 0.16105 0.16253 0.16354 0.16772 0.17170 Eigenvalues --- 0.22292 0.22606 0.23564 0.24391 0.24932 Eigenvalues --- 0.25022 0.26634 0.28709 0.31864 0.33682 Eigenvalues --- 0.34319 0.34521 0.34727 0.34912 0.35010 Eigenvalues --- 0.35166 0.35506 0.35782 0.35863 0.38591 Eigenvalues --- 0.42373 0.43964 0.45658 0.46595 0.47019 Eigenvalues --- 0.47345 0.47969 0.50956 0.60833 0.91425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.64620564D-07. 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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32116 0.72163 -2.00000 1.95721 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01154554 RMS(Int)= 0.00009000 Iteration 2 RMS(Cart)= 0.00011064 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84891 -0.00000 0.00002 -0.00001 0.00001 2.84892 R2 2.05790 -0.00000 -0.00002 0.00001 -0.00001 2.05789 R3 2.06786 -0.00001 0.00016 -0.00006 0.00009 2.06796 R4 2.06877 0.00001 -0.00012 0.00004 -0.00008 2.06869 R5 2.66737 -0.00005 0.00014 -0.00011 0.00002 2.66739 R6 2.63165 0.00000 -0.00010 0.00005 -0.00005 2.63160 R7 2.64137 -0.00003 0.00002 -0.00001 0.00002 2.64139 R8 2.66373 -0.00003 -0.00018 0.00006 -0.00012 2.66361 R9 2.62789 0.00001 0.00009 -0.00005 0.00004 2.62793 R10 2.03635 0.00001 -0.00006 0.00002 -0.00003 2.03631 R11 2.61380 -0.00000 -0.00010 0.00005 -0.00005 2.61375 R12 2.04372 -0.00000 0.00000 0.00000 0.00000 2.04372 R13 2.62103 0.00002 0.00007 -0.00003 0.00005 2.62108 R14 3.63803 0.00000 0.00002 -0.00001 0.00001 3.63804 R15 2.04484 -0.00001 -0.00001 -0.00000 -0.00001 2.04484 R16 2.58823 -0.00008 -0.00009 -0.00001 -0.00010 2.58813 R17 1.90425 0.00002 -0.00002 0.00000 -0.00001 1.90423 R18 2.86003 -0.00003 -0.00006 0.00003 -0.00003 2.86001 R19 2.31689 0.00007 0.00013 -0.00005 0.00008 2.31697 R20 2.06207 -0.00002 -0.00002 -0.00004 -0.00005 2.06202 R21 2.05884 0.00000 0.00002 -0.00002 -0.00001 2.05883 R22 2.06199 0.00002 0.00004 0.00004 0.00009 2.06208 A1 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A2 1.95002 0.00001 0.00035 -0.00002 0.00033 1.95036 A3 1.95243 -0.00001 -0.00034 0.00000 -0.00034 1.95209 A4 1.87705 -0.00000 -0.00060 0.00005 -0.00055 1.87650 A5 1.87285 0.00001 0.00045 0.00001 0.00047 1.87332 A6 1.87798 -0.00000 0.00013 -0.00004 0.00008 1.87806 A7 2.12353 -0.00003 -0.00003 -0.00003 -0.00005 2.12347 A8 2.08927 0.00004 0.00000 0.00004 0.00004 2.08931 A9 2.07039 -0.00001 0.00003 -0.00001 0.00001 2.07040 A10 2.09308 0.00003 -0.00007 0.00005 -0.00002 2.09306 A11 2.05093 -0.00000 -0.00038 0.00015 -0.00023 2.05070 A12 2.13914 -0.00003 0.00046 -0.00020 0.00026 2.13940 A13 2.10485 -0.00000 -0.00002 0.00000 -0.00002 2.10483 A14 2.08517 0.00000 -0.00009 0.00006 -0.00003 2.08514 A15 2.09316 -0.00000 0.00012 -0.00006 0.00006 2.09322 A16 2.08001 -0.00001 0.00009 -0.00004 0.00005 2.08006 A17 2.09060 0.00001 -0.00011 0.00005 -0.00005 2.09054 A18 2.11258 0.00001 0.00002 -0.00001 0.00001 2.11258 A19 2.11220 -0.00000 -0.00008 0.00002 -0.00005 2.11215 A20 2.08880 0.00000 0.00008 -0.00004 0.00004 2.08884 A21 2.08218 0.00000 -0.00000 0.00001 0.00001 2.08220 A22 2.10584 -0.00000 0.00006 -0.00002 0.00003 2.10588 A23 2.07928 -0.00000 -0.00002 -0.00000 -0.00002 2.07926 A24 2.09806 0.00000 -0.00004 0.00003 -0.00001 2.09805 A25 2.26471 -0.00007 0.00074 -0.00043 0.00032 2.26504 A26 2.01207 0.00003 -0.00037 0.00018 -0.00018 2.01189 A27 2.00626 0.00004 -0.00030 0.00017 -0.00012 2.00614 A28 2.00478 -0.00001 -0.00012 0.00009 -0.00003 2.00475 A29 2.16090 -0.00002 0.00018 -0.00010 0.00008 2.16098 A30 2.11751 0.00003 -0.00007 0.00001 -0.00006 2.11745 A31 1.89471 0.00002 0.00015 0.00008 0.00023 1.89494 A32 1.98636 0.00001 0.00007 0.00006 0.00013 1.98649 A33 1.89538 -0.00003 -0.00019 -0.00015 -0.00034 1.89504 A34 1.90206 0.00001 0.00022 0.00011 0.00032 1.90239 A35 1.87945 -0.00000 -0.00001 -0.00010 -0.00012 1.87934 A36 1.90305 -0.00001 -0.00024 -0.00000 -0.00024 1.90281 D1 -3.12717 0.00001 -0.00408 0.00275 -0.00134 -3.12850 D2 0.01294 0.00001 -0.00376 0.00291 -0.00085 0.01208 D3 -1.03709 0.00001 -0.00461 0.00280 -0.00181 -1.03890 D4 2.10301 0.00001 -0.00428 0.00295 -0.00133 2.10169 D5 1.06966 0.00000 -0.00444 0.00273 -0.00171 1.06795 D6 -2.07343 0.00001 -0.00411 0.00289 -0.00122 -2.07465 D7 3.13943 0.00001 0.00021 0.00039 0.00060 3.14003 D8 -0.01121 0.00001 0.00265 -0.00045 0.00221 -0.00900 D9 -0.00069 0.00000 -0.00012 0.00024 0.00012 -0.00056 D10 3.13186 0.00000 0.00233 -0.00061 0.00173 3.13358 D11 -3.13805 -0.00001 -0.00068 -0.00019 -0.00087 -3.13892 D12 0.00117 -0.00000 -0.00008 -0.00033 -0.00041 0.00076 D13 0.00210 -0.00000 -0.00036 -0.00004 -0.00040 0.00170 D14 3.14132 0.00000 0.00024 -0.00018 0.00006 3.14138 D15 -0.00147 -0.00000 0.00057 -0.00030 0.00027 -0.00120 D16 -3.13988 -0.00001 -0.00037 -0.00007 -0.00044 -3.14032 D17 -3.13354 0.00000 -0.00200 0.00059 -0.00141 -3.13495 D18 0.01124 -0.00000 -0.00294 0.00082 -0.00212 0.00911 D19 3.02033 -0.00000 0.03241 -0.01063 0.02178 3.04211 D20 -0.10235 0.00002 0.02574 -0.00536 0.02038 -0.08197 D21 -0.13057 -0.00000 0.03493 -0.01149 0.02343 -0.10714 D22 3.02994 0.00002 0.02825 -0.00622 0.02203 3.05196 D23 0.00220 -0.00000 -0.00054 0.00015 -0.00039 0.00182 D24 -3.14124 -0.00000 -0.00011 0.00005 -0.00006 -3.14131 D25 3.14060 0.00000 0.00041 -0.00008 0.00033 3.14093 D26 -0.00285 0.00000 0.00083 -0.00018 0.00065 -0.00220 D27 -0.00079 0.00000 0.00005 0.00005 0.00011 -0.00068 D28 3.14117 0.00000 0.00001 0.00003 0.00004 3.14121 D29 -3.14050 0.00000 -0.00038 0.00015 -0.00022 -3.14072 D30 0.00146 0.00000 -0.00042 0.00013 -0.00029 0.00117 D31 -0.00139 -0.00000 0.00040 -0.00011 0.00029 -0.00110 D32 -3.14058 -0.00000 -0.00020 0.00003 -0.00017 -3.14075 D33 3.13984 -0.00000 0.00044 -0.00009 0.00036 3.14020 D34 0.00065 -0.00000 -0.00016 0.00005 -0.00011 0.00054 D35 -3.13828 0.00003 -0.00121 0.00292 0.00170 -3.13658 D36 0.00150 0.00004 -0.00066 0.00274 0.00208 0.00358 D37 -0.01555 0.00001 0.00544 -0.00234 0.00310 -0.01245 D38 3.12423 0.00002 0.00600 -0.00252 0.00348 3.12771 D39 -2.12764 -0.00001 0.00299 -0.00446 -0.00148 -2.12912 D40 -0.00630 0.00003 0.00342 -0.00423 -0.00081 -0.00711 D41 2.11678 0.00000 0.00302 -0.00430 -0.00128 2.11550 D42 1.01571 -0.00002 0.00244 -0.00429 -0.00184 1.01387 D43 3.13705 0.00002 0.00288 -0.00405 -0.00118 3.13587 D44 -1.02305 -0.00001 0.00248 -0.00413 -0.00164 -1.02469 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.068044 0.001800 NO RMS Displacement 0.011550 0.001200 NO Predicted change in Energy=-3.511425D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057482 -0.046158 0.016418 2 6 0 0.036405 -0.022980 1.523675 3 6 0 1.227229 -0.024848 2.281520 4 6 0 1.165219 -0.001010 3.677705 5 6 0 -0.061910 0.026072 4.331388 6 6 0 -1.224892 0.026990 3.582696 7 6 0 -1.182571 0.002199 2.196547 8 1 0 -2.100571 0.004025 1.623684 9 35 0 -2.931590 0.063667 4.472699 10 1 0 -0.094446 0.044589 5.412229 11 1 0 2.078874 -0.001414 4.249015 12 7 0 2.447235 -0.060570 1.576492 13 6 0 3.731646 0.033975 2.042431 14 6 0 4.802615 -0.039450 0.975582 15 1 0 5.466324 -0.874268 1.206287 16 1 0 4.410851 -0.166081 -0.033113 17 1 0 5.395496 0.875807 1.014575 18 8 0 4.019719 0.169586 3.226455 19 1 0 2.363791 -0.156680 0.576885 20 1 0 -0.956291 -0.027445 -0.380834 21 1 0 0.588427 0.817769 -0.394985 22 1 0 0.542753 -0.947976 -0.370382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507582 0.000000 3 C 2.549402 1.411522 0.000000 4 C 3.825460 2.431985 1.397764 0.000000 5 C 4.317226 2.809862 2.422071 1.390640 0.000000 6 C 3.790537 2.415147 2.776444 2.392162 1.383137 7 C 2.508591 1.392585 2.411450 2.775961 2.411224 8 H 2.691284 2.139485 3.392320 3.858032 3.389438 9 Br 5.367034 4.184883 4.701582 4.173732 2.873403 10 H 5.398712 3.891342 3.398968 2.144157 1.081489 11 H 4.690725 3.405822 2.144034 1.077571 2.142544 12 N 2.853937 2.411701 1.409523 2.462155 3.727300 13 C 4.196502 3.731911 2.516491 3.043335 4.430626 14 C 4.841108 4.797649 3.806452 4.531401 5.910104 15 H 5.599744 5.505402 4.455061 5.036863 6.413910 16 H 4.355303 4.645411 3.938645 4.932702 6.252310 17 H 5.508243 5.457734 4.448683 5.075068 6.442560 18 O 5.103940 4.336281 2.954439 2.894978 4.230977 19 H 2.376005 2.516151 2.053031 3.328047 4.473670 20 H 1.088988 2.147700 3.443239 4.579655 4.796646 21 H 1.094315 2.166297 2.877804 4.194031 4.836148 22 H 1.094705 2.167823 2.890200 4.203715 4.839528 6 7 8 9 10 6 C 0.000000 7 C 1.387017 0.000000 8 H 2.145943 1.082080 0.000000 9 Br 1.925167 2.871187 2.968340 0.000000 10 H 2.150676 3.395059 4.287104 2.988723 0.000000 11 H 3.370409 3.853526 4.935600 5.015876 2.465462 12 N 4.185336 3.682920 4.548509 6.110254 4.602617 13 C 5.190349 4.916736 5.847307 7.092657 5.098493 14 C 6.567518 6.108596 6.933679 8.488721 6.608488 15 H 7.157650 6.779131 7.629123 9.059477 7.032525 16 H 6.698728 6.023793 6.721051 8.617805 7.070632 17 H 7.151592 6.740269 7.571132 9.053097 7.083061 18 O 5.258630 5.305898 6.328841 7.062934 4.660428 19 H 4.684793 3.901953 4.588261 6.577764 5.428075 20 H 3.972993 2.587464 2.308345 5.240886 5.857264 21 H 4.442455 3.243089 3.459467 6.054217 5.898124 22 H 4.438688 3.235537 3.445252 6.045652 5.901678 11 12 13 14 15 11 H 0.000000 12 N 2.698438 0.000000 13 C 2.757158 1.369580 0.000000 14 C 4.258589 2.430917 1.513451 0.000000 15 H 4.636258 3.148660 2.129120 1.091172 0.000000 16 H 4.878714 2.541210 2.192995 1.089486 1.775293 17 H 4.714987 3.144010 2.129218 1.091203 1.761969 18 O 2.200398 2.290864 1.226087 2.392290 2.695065 19 H 3.686438 1.007678 2.013753 2.473977 3.246042 20 H 5.536099 3.926347 5.277569 5.916502 6.669786 21 H 4.945627 2.848397 4.054029 4.513608 5.405640 22 H 4.959281 2.864412 4.117637 4.558889 5.170384 16 17 18 19 20 16 H 0.000000 17 H 1.775587 0.000000 18 O 3.300067 2.698874 0.000000 19 H 2.136034 3.232467 3.141460 0.000000 20 H 5.380181 6.565686 6.149148 3.457871 0.000000 21 H 3.963564 5.009805 5.030779 2.246330 1.760892 22 H 3.960719 5.365950 5.125961 2.199919 1.759153 21 22 21 H 0.000000 22 H 1.766507 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.049908 2.682458 0.031613 2 6 0 0.442289 1.303040 0.003196 3 6 0 1.243060 0.141188 -0.032313 4 6 0 0.641081 -1.120084 -0.055996 5 6 0 -0.743998 -1.243698 -0.043488 6 6 0 -1.522698 -0.101098 -0.009422 7 6 0 -0.942756 1.158654 0.013092 8 1 0 -1.564499 2.043857 0.040461 9 35 0 -3.441598 -0.255374 0.007643 10 1 0 -1.195772 -2.226134 -0.061859 11 1 0 1.259419 -2.002211 -0.081863 12 7 0 2.641677 0.315119 -0.051648 13 6 0 3.641778 -0.617946 0.018613 14 6 0 5.044616 -0.051664 -0.025031 15 1 0 5.571951 -0.494429 -0.871514 16 1 0 5.078388 1.033620 -0.114463 17 1 0 5.568434 -0.350065 0.884527 18 8 0 3.444066 -1.824404 0.111669 19 1 0 2.955553 1.270707 -0.112867 20 1 0 0.271345 3.442870 0.070448 21 1 0 1.692801 2.824390 0.905723 22 1 0 1.654364 2.879774 -0.859497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8797784 0.2700872 0.2369329 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1739442584 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.52D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.55D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000123 0.000009 -0.000029 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10921392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1306 544. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1027 421. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -3053.27953533 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002501 0.000003855 -0.000001264 2 6 -0.000005049 -0.000001393 -0.000002619 3 6 0.000017522 0.000015038 0.000001596 4 6 0.000002869 0.000000217 0.000011429 5 6 -0.000018692 0.000003164 -0.000005572 6 6 0.000008579 -0.000002156 0.000019099 7 6 0.000009863 -0.000002065 -0.000002648 8 1 0.000001879 -0.000000633 0.000005485 9 35 -0.000001273 0.000002730 0.000007451 10 1 0.000006021 0.000000165 0.000001532 11 1 -0.000000269 -0.000003961 -0.000010561 12 7 0.000002255 -0.000010288 0.000016785 13 6 -0.000015629 0.000025488 -0.000056795 14 6 -0.000019000 -0.000041178 0.000001306 15 1 -0.000001654 0.000008341 -0.000003779 16 1 -0.000003164 0.000012015 -0.000008365 17 1 0.000000689 0.000011340 -0.000005388 18 8 0.000026193 -0.000010712 0.000032552 19 1 -0.000004794 -0.000022367 -0.000006267 20 1 -0.000000699 0.000003511 0.000003820 21 1 0.000000968 0.000005806 -0.000005856 22 1 -0.000004114 0.000003083 0.000008060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056795 RMS 0.000013251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048801 RMS 0.000011503 Search for a local minimum. Step number 24 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -8.66D-09 DEPred=-3.51D-07 R= 2.47D-02 Trust test= 2.47D-02 RLast= 4.47D-02 DXMaxT set to 5.34D-01 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 0 0 Eigenvalues --- 0.00016 0.00033 0.00233 0.00568 0.01511 Eigenvalues --- 0.01580 0.01972 0.02184 0.02229 0.02233 Eigenvalues --- 0.02257 0.02261 0.02297 0.02431 0.04264 Eigenvalues --- 0.06840 0.07126 0.07208 0.07538 0.15429 Eigenvalues --- 0.15696 0.16003 0.16003 0.16017 0.16050 Eigenvalues --- 0.16167 0.16250 0.16354 0.16782 0.17170 Eigenvalues --- 0.22353 0.22887 0.23651 0.24519 0.25014 Eigenvalues --- 0.25097 0.26700 0.28236 0.31927 0.33864 Eigenvalues --- 0.34342 0.34564 0.34593 0.34923 0.34983 Eigenvalues --- 0.35195 0.35661 0.35774 0.35868 0.41217 Eigenvalues --- 0.42354 0.43889 0.46111 0.46824 0.47229 Eigenvalues --- 0.47397 0.48007 0.51716 0.62372 0.93207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.72526212D-07. 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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79564 0.95771 -1.29456 0.54121 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00300861 RMS(Int)= 0.00000572 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84892 0.00000 -0.00001 0.00000 -0.00000 2.84891 R2 2.05789 -0.00000 0.00000 -0.00001 -0.00000 2.05789 R3 2.06796 0.00001 -0.00004 0.00001 -0.00003 2.06793 R4 2.06869 -0.00000 0.00004 -0.00001 0.00003 2.06872 R5 2.66739 -0.00001 -0.00006 0.00002 -0.00004 2.66735 R6 2.63160 -0.00001 0.00003 -0.00001 0.00001 2.63162 R7 2.64139 0.00000 -0.00001 -0.00001 -0.00002 2.64137 R8 2.66361 -0.00001 0.00003 -0.00001 0.00002 2.66363 R9 2.62793 0.00001 -0.00002 0.00002 0.00000 2.62793 R10 2.03631 -0.00001 0.00002 -0.00002 0.00000 2.03632 R11 2.61375 -0.00001 0.00003 -0.00002 0.00001 2.61376 R12 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R13 2.62108 0.00001 -0.00001 0.00001 0.00000 2.62108 R14 3.63804 0.00000 -0.00001 0.00002 0.00001 3.63805 R15 2.04484 -0.00000 -0.00000 -0.00000 -0.00000 2.04483 R16 2.58813 -0.00001 -0.00001 -0.00001 -0.00002 2.58811 R17 1.90423 0.00001 0.00001 0.00001 0.00001 1.90425 R18 2.86001 -0.00001 0.00001 -0.00003 -0.00003 2.85998 R19 2.31697 0.00004 -0.00002 0.00002 0.00000 2.31697 R20 2.06202 -0.00001 -0.00000 -0.00002 -0.00002 2.06200 R21 2.05883 0.00000 -0.00001 0.00001 -0.00000 2.05883 R22 2.06208 0.00001 0.00000 0.00003 0.00003 2.06211 A1 1.92990 0.00000 -0.00000 0.00001 0.00001 1.92990 A2 1.95036 0.00001 -0.00003 0.00003 0.00001 1.95036 A3 1.95209 -0.00001 0.00001 -0.00005 -0.00003 1.95206 A4 1.87650 -0.00000 0.00005 0.00001 0.00006 1.87656 A5 1.87332 0.00000 -0.00001 -0.00001 -0.00002 1.87331 A6 1.87806 0.00000 -0.00003 0.00001 -0.00002 1.87804 A7 2.12347 -0.00001 -0.00003 -0.00001 -0.00003 2.12344 A8 2.08931 0.00001 0.00004 0.00000 0.00004 2.08935 A9 2.07040 0.00000 -0.00001 0.00000 -0.00001 2.07039 A10 2.09306 -0.00000 0.00004 -0.00001 0.00002 2.09308 A11 2.05070 -0.00004 0.00006 -0.00001 0.00005 2.05075 A12 2.13940 0.00004 -0.00010 0.00002 -0.00007 2.13933 A13 2.10483 -0.00000 -0.00000 0.00001 0.00000 2.10483 A14 2.08514 -0.00000 0.00005 -0.00004 0.00001 2.08515 A15 2.09322 0.00001 -0.00005 0.00004 -0.00001 2.09320 A16 2.08006 0.00000 -0.00002 0.00001 -0.00002 2.08004 A17 2.09054 -0.00000 0.00003 -0.00001 0.00002 2.09056 A18 2.11258 -0.00000 -0.00000 0.00000 -0.00000 2.11258 A19 2.11215 -0.00000 0.00002 -0.00001 0.00000 2.11215 A20 2.08884 0.00000 -0.00002 0.00001 -0.00001 2.08883 A21 2.08220 0.00000 0.00000 -0.00000 0.00000 2.08220 A22 2.10588 0.00000 -0.00002 0.00001 -0.00001 2.10587 A23 2.07926 -0.00000 0.00000 -0.00000 -0.00000 2.07925 A24 2.09805 -0.00000 0.00001 -0.00001 0.00001 2.09806 A25 2.26504 0.00005 -0.00021 0.00004 -0.00017 2.26487 A26 2.01189 -0.00003 0.00008 -0.00001 0.00007 2.01196 A27 2.00614 -0.00002 0.00009 -0.00002 0.00007 2.00621 A28 2.00475 -0.00002 0.00004 -0.00006 -0.00002 2.00474 A29 2.16098 0.00003 -0.00006 0.00003 -0.00003 2.16095 A30 2.11745 -0.00001 0.00002 0.00003 0.00005 2.11750 A31 1.89494 0.00000 0.00002 0.00005 0.00007 1.89502 A32 1.98649 0.00000 0.00003 -0.00001 0.00001 1.98650 A33 1.89504 -0.00001 -0.00005 -0.00005 -0.00010 1.89495 A34 1.90239 0.00001 0.00001 0.00008 0.00008 1.90247 A35 1.87934 0.00000 -0.00005 0.00002 -0.00003 1.87931 A36 1.90281 -0.00000 0.00003 -0.00008 -0.00005 1.90276 D1 -3.12850 -0.00000 0.00184 -0.00002 0.00183 -3.12667 D2 0.01208 -0.00000 0.00190 0.00000 0.00191 0.01399 D3 -1.03890 0.00000 0.00189 0.00002 0.00191 -1.03699 D4 2.10169 0.00000 0.00196 0.00004 0.00199 2.10368 D5 1.06795 0.00000 0.00184 0.00002 0.00187 1.06982 D6 -2.07465 0.00000 0.00190 0.00004 0.00195 -2.07270 D7 3.14003 -0.00000 0.00013 -0.00011 0.00003 3.14006 D8 -0.00900 -0.00001 -0.00037 -0.00015 -0.00052 -0.00952 D9 -0.00056 -0.00000 0.00007 -0.00012 -0.00005 -0.00062 D10 3.13358 -0.00000 -0.00043 -0.00017 -0.00060 3.13299 D11 -3.13892 0.00000 -0.00003 0.00007 0.00004 -3.13888 D12 0.00076 0.00000 -0.00014 0.00006 -0.00008 0.00068 D13 0.00170 0.00000 0.00003 0.00009 0.00012 0.00182 D14 3.14138 0.00000 -0.00008 0.00008 -0.00000 3.14137 D15 -0.00120 0.00000 -0.00013 0.00007 -0.00007 -0.00126 D16 -3.14032 -0.00000 -0.00004 0.00003 -0.00000 -3.14032 D17 -3.13495 0.00000 0.00039 0.00011 0.00051 -3.13445 D18 0.00911 0.00000 0.00049 0.00008 0.00057 0.00968 D19 3.04211 -0.00001 -0.00644 0.00020 -0.00624 3.03587 D20 -0.08197 -0.00001 -0.00427 -0.00027 -0.00454 -0.08651 D21 -0.10714 -0.00001 -0.00695 0.00015 -0.00680 -0.11394 D22 3.05196 -0.00001 -0.00478 -0.00031 -0.00510 3.04687 D23 0.00182 0.00000 0.00010 0.00002 0.00012 0.00194 D24 -3.14131 -0.00000 0.00003 -0.00003 0.00000 -3.14131 D25 3.14093 0.00000 -0.00000 0.00005 0.00005 3.14098 D26 -0.00220 0.00000 -0.00007 0.00001 -0.00007 -0.00226 D27 -0.00068 -0.00000 0.00000 -0.00005 -0.00005 -0.00073 D28 3.14121 -0.00000 -0.00001 0.00000 -0.00001 3.14120 D29 -3.14072 -0.00000 0.00007 -0.00001 0.00007 -3.14065 D30 0.00117 0.00000 0.00007 0.00005 0.00011 0.00128 D31 -0.00110 0.00000 -0.00006 -0.00001 -0.00007 -0.00117 D32 -3.14075 0.00000 0.00005 0.00001 0.00006 -3.14070 D33 3.14020 -0.00000 -0.00006 -0.00006 -0.00012 3.14008 D34 0.00054 -0.00000 0.00006 -0.00004 0.00001 0.00055 D35 -3.13658 0.00001 0.00082 0.00023 0.00105 -3.13553 D36 0.00358 0.00001 0.00083 0.00021 0.00104 0.00463 D37 -0.01245 0.00001 -0.00134 0.00070 -0.00065 -0.01309 D38 3.12771 0.00001 -0.00133 0.00068 -0.00065 3.12706 D39 -2.12912 -0.00000 -0.00025 -0.00007 -0.00032 -2.12943 D40 -0.00711 0.00001 -0.00021 0.00006 -0.00015 -0.00726 D41 2.11550 -0.00000 -0.00018 -0.00009 -0.00027 2.11524 D42 1.01387 -0.00001 -0.00026 -0.00005 -0.00031 1.01356 D43 3.13587 0.00001 -0.00022 0.00008 -0.00014 3.13573 D44 -1.02469 -0.00000 -0.00019 -0.00007 -0.00026 -1.02496 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.014985 0.001800 NO RMS Displacement 0.003009 0.001200 NO Predicted change in Energy=-1.719026D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057593 -0.045021 0.016418 2 6 0 0.036443 -0.022762 1.523686 3 6 0 1.227223 -0.026192 2.281552 4 6 0 1.165225 -0.003201 3.677740 5 6 0 -0.061882 0.024642 4.331434 6 6 0 -1.224851 0.027027 3.582717 7 6 0 -1.182531 0.003014 2.196552 8 1 0 -2.100514 0.006040 1.623670 9 35 0 -2.931533 0.064764 4.472721 10 1 0 -0.094426 0.042490 5.412285 11 1 0 2.078869 -0.004798 4.249067 12 7 0 2.447248 -0.063236 1.576604 13 6 0 3.731421 0.036236 2.042140 14 6 0 4.802541 -0.039225 0.975604 15 1 0 5.468401 -0.871305 1.209930 16 1 0 4.411084 -0.171161 -0.032529 17 1 0 5.393088 0.877720 1.010623 18 8 0 4.019133 0.177516 3.225591 19 1 0 2.363941 -0.163175 0.577354 20 1 0 -0.956085 -0.023272 -0.380917 21 1 0 0.591007 0.817654 -0.394379 22 1 0 0.540402 -0.947957 -0.370893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507581 0.000000 3 C 2.549358 1.411499 0.000000 4 C 3.825425 2.431971 1.397753 0.000000 5 C 4.317232 2.809869 2.422063 1.390641 0.000000 6 C 3.790560 2.415151 2.776424 2.392155 1.383141 7 C 2.508626 1.392592 2.411430 2.775953 2.411232 8 H 2.691336 2.139488 3.392297 3.858022 3.389447 9 Br 5.367082 4.184896 4.701568 4.173732 2.873407 10 H 5.398718 3.891348 3.398965 2.144168 1.081489 11 H 4.690682 3.405808 2.144032 1.077573 2.142537 12 N 2.853938 2.411725 1.409533 2.462105 3.727270 13 C 4.196090 3.731640 2.516391 3.043370 4.430592 14 C 4.840930 4.797536 3.806385 4.531325 5.910015 15 H 5.602148 5.506780 4.455354 5.035972 6.413309 16 H 4.355594 4.645569 3.938650 4.932536 6.252195 17 H 5.505216 5.455983 4.448230 5.075861 6.442998 18 O 5.103148 4.335713 2.954229 2.895149 4.230950 19 H 2.376521 2.516446 2.053090 3.327897 4.473589 20 H 1.088986 2.147702 3.443194 4.579635 4.796680 21 H 1.094300 2.166289 2.877056 4.193528 4.836159 22 H 1.094718 2.167807 2.890820 4.204093 4.839481 6 7 8 9 10 6 C 0.000000 7 C 1.387018 0.000000 8 H 2.145947 1.082079 0.000000 9 Br 1.925173 2.871195 2.968355 0.000000 10 H 2.150679 3.395065 4.287111 2.988720 0.000000 11 H 3.370401 3.853519 4.935592 5.015873 2.465467 12 N 4.185325 3.682936 4.548532 6.110250 4.602579 13 C 5.190192 4.916490 5.847007 7.092495 5.098532 14 C 6.567411 6.108485 6.933556 8.488612 6.608412 15 H 7.157984 6.780321 7.630818 9.059851 7.031348 16 H 6.698735 6.023926 6.721258 8.617828 7.070451 17 H 7.150977 6.738717 7.568997 9.052421 7.084141 18 O 5.258285 5.305345 6.328162 7.062563 4.660605 19 H 4.684849 3.902164 4.588547 6.577832 5.427930 20 H 3.973054 2.587531 2.308451 5.240987 5.857301 21 H 4.442941 3.243763 3.460567 6.055063 5.898139 22 H 4.438214 3.234907 3.444246 6.044877 5.901622 11 12 13 14 15 11 H 0.000000 12 N 2.698366 0.000000 13 C 2.757379 1.369569 0.000000 14 C 4.258537 2.430881 1.513437 0.000000 15 H 4.634233 3.148776 2.129155 1.091162 0.000000 16 H 4.878419 2.541183 2.192991 1.089485 1.775338 17 H 4.717034 3.143837 2.129146 1.091220 1.761955 18 O 2.201219 2.290839 1.226089 2.392310 2.695049 19 H 3.686166 1.007684 2.013793 2.474012 3.246424 20 H 5.536067 3.926341 5.277069 5.916263 6.672628 21 H 4.944871 2.847168 4.050856 4.510888 5.405123 22 H 4.959885 2.865578 4.119947 4.561214 5.175910 16 17 18 19 20 16 H 0.000000 17 H 1.775571 0.000000 18 O 3.300083 2.698911 0.000000 19 H 2.136076 3.232170 3.141479 0.000000 20 H 5.380497 6.562025 6.148171 3.458385 0.000000 21 H 3.962534 5.003760 5.026530 2.247128 1.760918 22 H 3.962333 5.365654 5.128641 2.200079 1.759152 21 22 21 H 0.000000 22 H 1.766491 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.050150 2.682279 0.033264 2 6 0 0.442392 1.302955 0.003327 3 6 0 1.243063 0.141130 -0.034341 4 6 0 0.641032 -1.120077 -0.059418 5 6 0 -0.744042 -1.243669 -0.046110 6 6 0 -1.522669 -0.101078 -0.009990 7 6 0 -0.942660 1.158621 0.013849 8 1 0 -1.564340 2.043814 0.042875 9 35 0 -3.441569 -0.255304 0.008197 10 1 0 -1.195876 -2.226056 -0.065577 11 1 0 1.259314 -2.002196 -0.086933 12 7 0 2.641683 0.314961 -0.055018 13 6 0 3.641642 -0.617896 0.019678 14 6 0 5.044538 -0.051944 -0.025848 15 1 0 5.572338 -0.498607 -0.869978 16 1 0 5.078464 1.032926 -0.120098 17 1 0 5.567793 -0.346288 0.885375 18 8 0 3.443722 -1.823914 0.117871 19 1 0 2.955620 1.270311 -0.119652 20 1 0 0.271727 3.442647 0.075544 21 1 0 1.695158 2.822290 0.906106 22 1 0 1.652496 2.881448 -0.858879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8798530 0.2700910 0.2369468 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1798348102 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.55D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.59D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 -0.000003 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10978707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1288 573. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 83. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 907 305. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -3053.27953549 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004683 0.000005010 -0.000000085 2 6 -0.000006340 -0.000002591 -0.000003652 3 6 0.000012105 -0.000001123 0.000003077 4 6 0.000000120 -0.000000760 0.000010683 5 6 -0.000012795 0.000003386 -0.000003069 6 6 0.000007842 -0.000000089 0.000012794 7 6 0.000007228 0.000002513 -0.000001832 8 1 0.000000128 -0.000000405 0.000005259 9 35 0.000001583 0.000001886 0.000005962 10 1 0.000006305 0.000000721 0.000001734 11 1 0.000001052 -0.000003969 -0.000006291 12 7 0.000000649 0.000007078 0.000017261 13 6 -0.000014620 0.000006135 -0.000052353 14 6 -0.000005986 -0.000018681 0.000004798 15 1 -0.000002315 0.000002711 -0.000005100 16 1 -0.000003364 0.000004519 -0.000006530 17 1 -0.000000811 0.000003880 -0.000008258 18 8 0.000024876 -0.000002207 0.000024058 19 1 -0.000003568 -0.000014462 -0.000003518 20 1 -0.000002410 -0.000001558 0.000003521 21 1 -0.000000857 0.000005179 -0.000001334 22 1 -0.000004137 0.000002827 0.000002876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052353 RMS 0.000009913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049371 RMS 0.000009311 Search for a local minimum. Step number 25 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.62D-07 DEPred=-1.72D-07 R= 9.40D-01 Trust test= 9.40D-01 RLast= 1.26D-02 DXMaxT set to 5.34D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 0 0 Eigenvalues --- 0.00026 0.00030 0.00274 0.00560 0.01533 Eigenvalues --- 0.01576 0.01977 0.02124 0.02197 0.02230 Eigenvalues --- 0.02257 0.02263 0.02280 0.02405 0.04214 Eigenvalues --- 0.06545 0.07122 0.07173 0.07466 0.15516 Eigenvalues --- 0.15803 0.15994 0.16003 0.16008 0.16043 Eigenvalues --- 0.16183 0.16250 0.16330 0.16775 0.17171 Eigenvalues --- 0.22366 0.22718 0.23595 0.24396 0.24900 Eigenvalues --- 0.25032 0.26778 0.28390 0.31919 0.33680 Eigenvalues --- 0.34331 0.34343 0.34578 0.34890 0.34959 Eigenvalues --- 0.35081 0.35442 0.35761 0.35858 0.38951 Eigenvalues --- 0.42364 0.43398 0.45405 0.46709 0.46963 Eigenvalues --- 0.47440 0.48150 0.49160 0.61283 0.87006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.19528073D-07. 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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61843 0.12410 0.63250 -0.37503 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00511508 RMS(Int)= 0.00001791 Iteration 2 RMS(Cart)= 0.00002242 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84891 0.00000 -0.00000 0.00000 -0.00000 2.84891 R2 2.05789 -0.00000 0.00001 -0.00001 -0.00000 2.05788 R3 2.06793 0.00001 -0.00005 0.00001 -0.00004 2.06789 R4 2.06872 -0.00000 0.00004 -0.00000 0.00004 2.06876 R5 2.66735 0.00000 -0.00004 0.00001 -0.00004 2.66731 R6 2.63162 -0.00001 0.00003 -0.00002 0.00001 2.63163 R7 2.64137 0.00001 -0.00000 -0.00003 -0.00003 2.64134 R8 2.66363 0.00000 0.00005 -0.00002 0.00003 2.66367 R9 2.62793 0.00001 -0.00004 0.00004 0.00001 2.62794 R10 2.03632 -0.00000 0.00002 -0.00001 0.00002 2.03633 R11 2.61376 -0.00001 0.00004 -0.00003 0.00001 2.61377 R12 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R13 2.62108 0.00000 -0.00003 0.00003 -0.00000 2.62108 R14 3.63805 0.00000 -0.00001 0.00002 0.00001 3.63806 R15 2.04483 -0.00000 0.00000 -0.00000 -0.00000 2.04483 R16 2.58811 -0.00000 0.00004 -0.00006 -0.00003 2.58808 R17 1.90425 0.00000 0.00000 0.00002 0.00002 1.90427 R18 2.85998 -0.00001 0.00003 -0.00008 -0.00005 2.85993 R19 2.31697 0.00003 -0.00005 0.00008 0.00003 2.31700 R20 2.06200 -0.00000 0.00001 -0.00004 -0.00003 2.06197 R21 2.05883 0.00000 -0.00001 0.00001 0.00001 2.05883 R22 2.06211 0.00000 -0.00003 0.00006 0.00003 2.06214 A1 1.92990 0.00000 -0.00001 0.00001 0.00000 1.92990 A2 1.95036 0.00000 -0.00012 0.00001 -0.00011 1.95025 A3 1.95206 -0.00000 0.00013 -0.00005 0.00009 1.95214 A4 1.87656 0.00000 0.00018 0.00004 0.00023 1.87679 A5 1.87331 -0.00000 -0.00015 -0.00001 -0.00016 1.87315 A6 1.87804 0.00000 -0.00004 -0.00000 -0.00004 1.87799 A7 2.12344 -0.00000 0.00002 -0.00002 -0.00000 2.12344 A8 2.08935 0.00000 -0.00001 0.00004 0.00003 2.08938 A9 2.07039 0.00000 -0.00001 -0.00001 -0.00002 2.07036 A10 2.09308 -0.00000 0.00002 0.00002 0.00004 2.09312 A11 2.05075 -0.00003 0.00011 -0.00006 0.00005 2.05080 A12 2.13933 0.00004 -0.00014 0.00005 -0.00010 2.13923 A13 2.10483 -0.00000 0.00001 -0.00001 -0.00000 2.10483 A14 2.08515 -0.00000 0.00004 -0.00000 0.00003 2.08518 A15 2.09320 0.00000 -0.00004 0.00001 -0.00003 2.09317 A16 2.08004 0.00000 -0.00003 -0.00000 -0.00003 2.08001 A17 2.09056 -0.00000 0.00003 -0.00001 0.00002 2.09058 A18 2.11258 0.00000 -0.00001 0.00002 0.00001 2.11259 A19 2.11215 -0.00000 0.00003 -0.00000 0.00002 2.11218 A20 2.08883 0.00000 -0.00003 0.00002 -0.00001 2.08882 A21 2.08220 -0.00000 0.00000 -0.00001 -0.00001 2.08218 A22 2.10587 0.00000 -0.00002 0.00001 -0.00001 2.10586 A23 2.07925 -0.00000 0.00001 -0.00000 0.00001 2.07926 A24 2.09806 -0.00000 0.00001 -0.00001 0.00000 2.09806 A25 2.26487 0.00005 -0.00022 0.00010 -0.00013 2.26474 A26 2.01196 -0.00003 0.00011 -0.00005 0.00006 2.01202 A27 2.00621 -0.00002 0.00009 -0.00003 0.00005 2.00627 A28 2.00474 -0.00001 0.00005 -0.00007 -0.00002 2.00472 A29 2.16095 0.00002 -0.00006 0.00004 -0.00002 2.16093 A30 2.11750 -0.00001 0.00001 0.00003 0.00004 2.11754 A31 1.89502 0.00000 -0.00007 0.00010 0.00003 1.89504 A32 1.98650 0.00000 -0.00002 0.00000 -0.00002 1.98648 A33 1.89495 -0.00000 0.00009 -0.00009 -0.00000 1.89494 A34 1.90247 0.00000 -0.00011 0.00018 0.00007 1.90254 A35 1.87931 0.00000 0.00001 0.00001 0.00001 1.87932 A36 1.90276 -0.00000 0.00011 -0.00019 -0.00008 1.90268 D1 -3.12667 -0.00000 0.00119 -0.00013 0.00106 -3.12562 D2 0.01399 -0.00000 0.00106 -0.00016 0.00089 0.01489 D3 -1.03699 0.00000 0.00133 -0.00006 0.00127 -1.03571 D4 2.10368 -0.00000 0.00120 -0.00010 0.00111 2.10479 D5 1.06982 -0.00000 0.00129 -0.00009 0.00120 1.07101 D6 -2.07270 -0.00000 0.00116 -0.00013 0.00103 -2.07167 D7 3.14006 -0.00000 -0.00009 -0.00009 -0.00018 3.13988 D8 -0.00952 -0.00000 -0.00082 -0.00008 -0.00090 -0.01042 D9 -0.00062 -0.00000 0.00004 -0.00006 -0.00002 -0.00063 D10 3.13299 -0.00000 -0.00069 -0.00005 -0.00074 3.13225 D11 -3.13888 0.00000 0.00022 0.00013 0.00035 -3.13852 D12 0.00068 0.00000 0.00004 0.00013 0.00017 0.00085 D13 0.00182 0.00000 0.00010 0.00010 0.00019 0.00202 D14 3.14137 0.00000 -0.00009 0.00010 0.00001 3.14138 D15 -0.00126 0.00000 -0.00017 -0.00003 -0.00020 -0.00146 D16 -3.14032 -0.00000 0.00013 -0.00018 -0.00005 -3.14037 D17 -3.13445 0.00000 0.00060 -0.00004 0.00057 -3.13388 D18 0.00968 -0.00000 0.00090 -0.00019 0.00072 0.01040 D19 3.03587 -0.00001 -0.00999 0.00025 -0.00974 3.02613 D20 -0.08651 -0.00001 -0.00804 -0.00051 -0.00855 -0.09506 D21 -0.11394 -0.00001 -0.01075 0.00026 -0.01049 -0.12442 D22 3.04687 -0.00001 -0.00879 -0.00051 -0.00930 3.03757 D23 0.00194 0.00000 0.00015 0.00008 0.00023 0.00217 D24 -3.14131 -0.00000 0.00004 0.00000 0.00004 -3.14127 D25 3.14098 0.00000 -0.00015 0.00023 0.00008 3.14106 D26 -0.00226 0.00000 -0.00027 0.00015 -0.00011 -0.00238 D27 -0.00073 -0.00000 -0.00001 -0.00003 -0.00005 -0.00078 D28 3.14120 -0.00000 -0.00002 0.00001 -0.00000 3.14120 D29 -3.14065 -0.00000 0.00011 0.00004 0.00015 -3.14051 D30 0.00128 0.00000 0.00010 0.00009 0.00019 0.00147 D31 -0.00117 -0.00000 -0.00011 -0.00005 -0.00017 -0.00133 D32 -3.14070 0.00000 0.00008 -0.00006 0.00002 -3.14068 D33 3.14008 -0.00000 -0.00011 -0.00010 -0.00021 3.13987 D34 0.00055 -0.00000 0.00008 -0.00010 -0.00002 0.00053 D35 -3.13553 0.00000 0.00012 0.00019 0.00031 -3.13522 D36 0.00463 0.00000 -0.00006 0.00021 0.00016 0.00478 D37 -0.01309 0.00000 -0.00183 0.00095 -0.00087 -0.01397 D38 3.12706 0.00000 -0.00201 0.00098 -0.00103 3.12603 D39 -2.12943 -0.00000 -0.00069 -0.00042 -0.00111 -2.13054 D40 -0.00726 0.00000 -0.00089 -0.00013 -0.00102 -0.00828 D41 2.11524 -0.00000 -0.00070 -0.00044 -0.00114 2.11410 D42 1.01356 -0.00000 -0.00051 -0.00045 -0.00096 1.01260 D43 3.13573 0.00000 -0.00071 -0.00015 -0.00086 3.13487 D44 -1.02496 -0.00000 -0.00053 -0.00046 -0.00099 -1.02594 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.026913 0.001800 NO RMS Displacement 0.005115 0.001200 NO Predicted change in Energy=-1.686579D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057796 -0.042608 0.016431 2 6 0 0.036533 -0.022324 1.523724 3 6 0 1.227224 -0.028169 2.281680 4 6 0 1.165190 -0.006743 3.677873 5 6 0 -0.061911 0.022137 4.331539 6 6 0 -1.224821 0.026850 3.582732 7 6 0 -1.182457 0.004201 2.196546 8 1 0 -2.100400 0.009067 1.623615 9 35 0 -2.931515 0.066044 4.472658 10 1 0 -0.094509 0.038784 5.412406 11 1 0 2.078791 -0.010226 4.249276 12 7 0 2.447297 -0.066851 1.576866 13 6 0 3.731124 0.040409 2.041587 14 6 0 4.802440 -0.039565 0.975613 15 1 0 5.471734 -0.866900 1.216782 16 1 0 4.411421 -0.181433 -0.031345 17 1 0 5.389209 0.880087 1.002884 18 8 0 4.018344 0.191758 3.223929 19 1 0 2.364221 -0.173837 0.578316 20 1 0 -0.955786 -0.018056 -0.380981 21 1 0 0.593384 0.819329 -0.393025 22 1 0 0.538491 -0.946157 -0.372136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507580 0.000000 3 C 2.549338 1.411481 0.000000 4 C 3.825410 2.431968 1.397735 0.000000 5 C 4.317254 2.809892 2.422050 1.390644 0.000000 6 C 3.790572 2.415149 2.776381 2.392139 1.383146 7 C 2.508650 1.392598 2.411402 2.775949 2.411252 8 H 2.691379 2.139496 3.392274 3.858018 3.389463 9 Br 5.367098 4.184892 4.701529 4.173723 2.873407 10 H 5.398738 3.891369 3.398957 2.144183 1.081487 11 H 4.690677 3.405818 2.144044 1.077581 2.142527 12 N 2.853990 2.411761 1.409551 2.462040 3.727233 13 C 4.195412 3.731236 2.516319 3.043628 4.430725 14 C 4.840628 4.797353 3.806325 4.531322 5.909988 15 H 5.606338 5.508987 4.455709 5.034200 6.411968 16 H 4.356100 4.645773 3.938614 4.932224 6.251952 17 H 5.499856 5.453143 4.447737 5.077832 6.444434 18 O 5.101854 4.334899 2.954074 2.895852 4.231319 19 H 2.377505 2.516920 2.053151 3.327589 4.473388 20 H 1.088985 2.147700 3.443167 4.579625 4.796715 21 H 1.094278 2.166193 2.876465 4.193038 4.835952 22 H 1.094739 2.167883 2.891331 4.204500 4.839694 6 7 8 9 10 6 C 0.000000 7 C 1.387018 0.000000 8 H 2.145948 1.082079 0.000000 9 Br 1.925177 2.871186 2.968340 0.000000 10 H 2.150687 3.395082 4.287122 2.988724 0.000000 11 H 3.370387 3.853524 4.935596 5.015863 2.465463 12 N 4.185299 3.682956 4.548571 6.110227 4.602532 13 C 5.190058 4.916157 5.846568 7.092356 5.098813 14 C 6.567294 6.108321 6.933359 8.488494 6.608433 15 H 7.158238 6.782110 7.633482 9.060117 7.028983 16 H 6.698669 6.024071 6.721533 8.617772 7.070101 17 H 7.150456 6.736379 7.565595 9.051875 7.086808 18 O 5.258014 5.304623 6.327196 7.062271 4.661373 19 H 4.684870 3.902472 4.589002 6.577861 5.427613 20 H 3.973087 2.587571 2.308524 5.241029 5.857334 21 H 4.443032 3.244060 3.461190 6.055346 5.897921 22 H 4.438130 3.234652 3.443722 6.044627 5.901841 11 12 13 14 15 11 H 0.000000 12 N 2.698292 0.000000 13 C 2.758017 1.369555 0.000000 14 C 4.258638 2.430833 1.513412 0.000000 15 H 4.630549 3.149121 2.129140 1.091147 0.000000 16 H 4.877929 2.541114 2.192958 1.089488 1.775373 17 H 4.721291 3.143405 2.129134 1.091238 1.761967 18 O 2.203180 2.290826 1.226106 2.392330 2.694762 19 H 3.685673 1.007696 2.013824 2.474022 3.247248 20 H 5.536064 3.926388 5.276303 5.915908 6.677305 21 H 4.944245 2.846538 4.047154 4.508549 5.406768 22 H 4.960438 2.866240 4.122169 4.562849 5.183419 16 17 18 19 20 16 H 0.000000 17 H 1.775534 0.000000 18 O 3.300089 2.699279 0.000000 19 H 2.136065 3.231342 3.141505 0.000000 20 H 5.381064 6.555967 6.146655 3.459330 0.000000 21 H 3.963552 4.995216 5.020613 2.250721 1.761047 22 H 3.962390 5.362398 5.131853 2.198437 1.759067 21 22 21 H 0.000000 22 H 1.766463 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.050500 2.681925 0.036409 2 6 0 0.442545 1.302755 0.003592 3 6 0 1.243033 0.140944 -0.037541 4 6 0 0.640891 -1.120140 -0.065000 5 6 0 -0.744180 -1.243665 -0.050446 6 6 0 -1.522651 -0.101074 -0.010967 7 6 0 -0.942516 1.158523 0.015057 8 1 0 -1.564090 2.043699 0.046724 9 35 0 -3.441548 -0.255164 0.008980 10 1 0 -1.196128 -2.225960 -0.071754 11 1 0 1.259054 -2.002265 -0.095200 12 7 0 2.641664 0.314615 -0.060032 13 6 0 3.641522 -0.617752 0.021557 14 6 0 5.044439 -0.052292 -0.028378 15 1 0 5.572484 -0.506157 -0.868483 16 1 0 5.078431 1.031745 -0.131789 17 1 0 5.567398 -0.338848 0.885515 18 8 0 3.443452 -1.822975 0.128992 19 1 0 2.955639 1.269508 -0.131085 20 1 0 0.272234 3.442247 0.082234 21 1 0 1.697190 2.819182 0.908416 22 1 0 1.651213 2.883728 -0.856269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8800170 0.2700879 0.2369652 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1832662698 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.59D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.67D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000062 -0.000003 0.000018 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10932843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 826 185. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 905 305. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -3053.27953564 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002375 -0.000000753 0.000002311 2 6 -0.000001647 0.000001880 0.000000551 3 6 -0.000002763 0.000002624 0.000002275 4 6 0.000002104 -0.000001062 -0.000000092 5 6 0.000002029 -0.000000214 0.000001944 6 6 0.000004065 0.000001308 0.000005566 7 6 0.000000415 0.000001113 0.000002078 8 1 -0.000000822 0.000001430 0.000005368 9 35 0.000004744 0.000000898 0.000005682 10 1 0.000005557 0.000001213 0.000002459 11 1 0.000005554 0.000000067 -0.000000964 12 7 0.000006664 -0.000008724 0.000003877 13 6 -0.000013147 0.000003975 -0.000017877 14 6 0.000002391 0.000000823 -0.000003790 15 1 0.000000693 -0.000000980 -0.000006965 16 1 -0.000002256 -0.000002034 -0.000003293 17 1 -0.000001405 -0.000003565 -0.000005247 18 8 0.000003271 -0.000001532 0.000001406 19 1 -0.000001947 0.000002794 -0.000000626 20 1 -0.000003953 0.000002117 0.000003576 21 1 -0.000003632 -0.000000511 0.000001967 22 1 -0.000003538 -0.000000867 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017877 RMS 0.000004139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011399 RMS 0.000002097 Search for a local minimum. Step number 26 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.52D-07 DEPred=-1.69D-07 R= 8.98D-01 Trust test= 8.98D-01 RLast= 1.96D-02 DXMaxT set to 5.34D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 0 0 Eigenvalues --- 0.00024 0.00039 0.00259 0.00727 0.01443 Eigenvalues --- 0.01531 0.01967 0.02114 0.02196 0.02234 Eigenvalues --- 0.02256 0.02263 0.02289 0.02400 0.04162 Eigenvalues --- 0.06432 0.07122 0.07182 0.07453 0.15514 Eigenvalues --- 0.15741 0.15992 0.16003 0.16007 0.16046 Eigenvalues --- 0.16178 0.16251 0.16369 0.16768 0.17162 Eigenvalues --- 0.22316 0.22636 0.23586 0.24509 0.24925 Eigenvalues --- 0.25045 0.26834 0.28365 0.31907 0.33741 Eigenvalues --- 0.34339 0.34366 0.34575 0.34884 0.34956 Eigenvalues --- 0.35098 0.35465 0.35760 0.35858 0.39298 Eigenvalues --- 0.42359 0.43332 0.45381 0.46685 0.46948 Eigenvalues --- 0.47491 0.48184 0.48882 0.62688 0.85846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.85640896D-08. 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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44104 -0.91116 0.67903 0.03696 -0.24587 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00082674 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84891 0.00000 0.00000 -0.00000 -0.00000 2.84891 R2 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R3 2.06789 -0.00000 -0.00001 0.00000 -0.00001 2.06788 R4 2.06876 0.00000 0.00001 -0.00000 0.00001 2.06877 R5 2.66731 0.00000 -0.00002 0.00002 -0.00001 2.66730 R6 2.63163 -0.00000 0.00001 -0.00000 0.00001 2.63163 R7 2.64134 -0.00000 -0.00000 0.00000 -0.00000 2.64133 R8 2.66367 0.00000 0.00000 0.00001 0.00002 2.66368 R9 2.62794 -0.00000 -0.00001 0.00000 -0.00000 2.62793 R10 2.03633 0.00000 0.00001 -0.00000 0.00000 2.03634 R11 2.61377 -0.00000 0.00001 -0.00000 0.00000 2.61377 R12 2.04371 0.00000 -0.00000 0.00000 0.00000 2.04371 R13 2.62108 0.00000 0.00000 -0.00000 -0.00000 2.62108 R14 3.63806 -0.00000 -0.00000 -0.00000 -0.00001 3.63805 R15 2.04483 0.00000 -0.00000 0.00000 0.00000 2.04483 R16 2.58808 -0.00001 -0.00002 0.00001 -0.00001 2.58807 R17 1.90427 -0.00000 0.00000 -0.00000 0.00000 1.90427 R18 2.85993 0.00000 -0.00000 0.00001 0.00000 2.85994 R19 2.31700 0.00001 0.00001 -0.00000 0.00001 2.31701 R20 2.06197 0.00000 -0.00002 0.00001 -0.00001 2.06196 R21 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 R22 2.06214 -0.00000 0.00002 -0.00001 0.00001 2.06215 A1 1.92990 -0.00000 -0.00001 0.00000 -0.00000 1.92990 A2 1.95025 -0.00000 -0.00000 -0.00001 -0.00001 1.95024 A3 1.95214 0.00000 0.00001 0.00000 0.00001 1.95215 A4 1.87679 -0.00000 0.00000 -0.00000 -0.00000 1.87679 A5 1.87315 0.00000 0.00001 -0.00001 0.00001 1.87316 A6 1.87799 -0.00000 -0.00001 0.00001 -0.00000 1.87799 A7 2.12344 0.00000 -0.00000 0.00001 0.00000 2.12344 A8 2.08938 -0.00000 0.00001 -0.00001 0.00000 2.08939 A9 2.07036 -0.00000 -0.00001 0.00000 -0.00001 2.07036 A10 2.09312 0.00000 0.00002 -0.00001 0.00001 2.09313 A11 2.05080 0.00000 0.00000 0.00003 0.00003 2.05083 A12 2.13923 -0.00001 -0.00002 -0.00002 -0.00004 2.13919 A13 2.10483 -0.00000 -0.00000 0.00001 0.00000 2.10483 A14 2.08518 -0.00000 0.00002 -0.00002 0.00000 2.08519 A15 2.09317 0.00000 -0.00002 0.00002 -0.00000 2.09317 A16 2.08001 -0.00000 -0.00001 0.00000 -0.00001 2.08000 A17 2.09058 0.00000 0.00001 -0.00000 0.00001 2.09059 A18 2.11259 0.00000 0.00000 -0.00000 0.00000 2.11259 A19 2.11218 0.00000 0.00001 0.00000 0.00001 2.11218 A20 2.08882 -0.00000 -0.00001 0.00000 -0.00000 2.08882 A21 2.08218 -0.00000 -0.00000 -0.00000 -0.00000 2.08218 A22 2.10586 -0.00000 -0.00000 -0.00000 -0.00000 2.10586 A23 2.07926 0.00000 -0.00000 0.00001 0.00000 2.07926 A24 2.09806 -0.00000 0.00000 -0.00001 -0.00000 2.09806 A25 2.26474 -0.00000 -0.00004 -0.00001 -0.00005 2.26469 A26 2.01202 0.00000 0.00001 0.00001 0.00002 2.01204 A27 2.00627 0.00000 0.00002 -0.00000 0.00002 2.00629 A28 2.00472 0.00001 0.00002 0.00002 0.00004 2.00476 A29 2.16093 -0.00001 -0.00001 -0.00001 -0.00002 2.16090 A30 2.11754 -0.00001 -0.00000 -0.00002 -0.00002 2.11752 A31 1.89504 0.00000 0.00003 -0.00001 0.00002 1.89506 A32 1.98648 0.00000 0.00002 -0.00003 -0.00000 1.98648 A33 1.89494 -0.00000 -0.00005 0.00004 -0.00002 1.89493 A34 1.90254 -0.00000 0.00006 -0.00003 0.00003 1.90257 A35 1.87932 -0.00000 -0.00003 0.00001 -0.00001 1.87931 A36 1.90268 0.00000 -0.00005 0.00002 -0.00002 1.90265 D1 -3.12562 0.00000 0.00034 0.00004 0.00038 -3.12524 D2 0.01489 0.00000 0.00034 0.00005 0.00039 0.01528 D3 -1.03571 0.00000 0.00033 0.00004 0.00037 -1.03535 D4 2.10479 -0.00000 0.00034 0.00005 0.00038 2.10517 D5 1.07101 0.00000 0.00032 0.00004 0.00036 1.07137 D6 -2.07167 0.00000 0.00033 0.00005 0.00038 -2.07129 D7 3.13988 0.00000 0.00008 -0.00002 0.00006 3.13994 D8 -0.01042 0.00000 0.00001 -0.00003 -0.00002 -0.01044 D9 -0.00063 0.00000 0.00008 -0.00003 0.00004 -0.00059 D10 3.13225 0.00000 0.00000 -0.00004 -0.00004 3.13221 D11 -3.13852 -0.00000 -0.00003 0.00000 -0.00003 -3.13855 D12 0.00085 -0.00000 -0.00004 -0.00001 -0.00004 0.00080 D13 0.00202 -0.00000 -0.00003 0.00002 -0.00001 0.00200 D14 3.14138 -0.00000 -0.00003 0.00000 -0.00003 3.14136 D15 -0.00146 -0.00000 -0.00008 0.00003 -0.00005 -0.00151 D16 -3.14037 0.00000 -0.00010 0.00009 -0.00001 -3.14038 D17 -3.13388 -0.00000 0.00000 0.00004 0.00004 -3.13384 D18 0.01040 -0.00000 -0.00002 0.00009 0.00007 0.01047 D19 3.02613 -0.00000 -0.00125 0.00008 -0.00117 3.02496 D20 -0.09506 0.00000 -0.00035 -0.00005 -0.00040 -0.09546 D21 -0.12442 -0.00000 -0.00132 0.00007 -0.00125 -0.12568 D22 3.03757 0.00000 -0.00042 -0.00005 -0.00048 3.03709 D23 0.00217 -0.00000 0.00003 -0.00001 0.00002 0.00218 D24 -3.14127 0.00000 0.00002 0.00001 0.00002 -3.14125 D25 3.14106 -0.00000 0.00005 -0.00007 -0.00002 3.14104 D26 -0.00238 -0.00000 0.00004 -0.00004 -0.00001 -0.00239 D27 -0.00078 0.00000 0.00002 -0.00001 0.00001 -0.00077 D28 3.14120 -0.00000 0.00000 -0.00001 -0.00000 3.14120 D29 -3.14051 -0.00000 0.00004 -0.00003 0.00001 -3.14050 D30 0.00147 -0.00000 0.00002 -0.00003 -0.00001 0.00147 D31 -0.00133 0.00000 -0.00002 0.00001 -0.00002 -0.00135 D32 -3.14068 0.00000 -0.00002 0.00002 -0.00000 -3.14068 D33 3.13987 0.00000 -0.00001 0.00000 -0.00000 3.13987 D34 0.00053 0.00000 -0.00000 0.00002 0.00001 0.00054 D35 -3.13522 0.00000 0.00063 -0.00012 0.00051 -3.13471 D36 0.00478 0.00000 0.00059 -0.00012 0.00047 0.00525 D37 -0.01397 -0.00000 -0.00027 0.00000 -0.00027 -0.01423 D38 3.12603 -0.00000 -0.00031 0.00000 -0.00031 3.12572 D39 -2.13054 -0.00000 -0.00143 -0.00000 -0.00143 -2.13197 D40 -0.00828 -0.00000 -0.00131 -0.00007 -0.00137 -0.00965 D41 2.11410 0.00000 -0.00139 -0.00003 -0.00142 2.11268 D42 1.01260 -0.00000 -0.00139 -0.00000 -0.00139 1.01121 D43 3.13487 -0.00000 -0.00126 -0.00007 -0.00133 3.13354 D44 -1.02594 -0.00000 -0.00135 -0.00003 -0.00138 -1.02732 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003507 0.001800 NO RMS Displacement 0.000827 0.001200 YES Predicted change in Energy=-6.706477D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057770 -0.042423 0.016415 2 6 0 0.036522 -0.022286 1.523709 3 6 0 1.227210 -0.028555 2.281658 4 6 0 1.165198 -0.007328 3.677853 5 6 0 -0.061884 0.021825 4.331538 6 6 0 -1.224797 0.026988 3.582736 7 6 0 -1.182457 0.004504 2.196547 8 1 0 -2.100406 0.009721 1.623629 9 35 0 -2.931468 0.066562 4.472681 10 1 0 -0.094470 0.038337 5.412407 11 1 0 2.078806 -0.011147 4.249249 12 7 0 2.447296 -0.067543 1.576867 13 6 0 3.731064 0.040522 2.041545 14 6 0 4.802470 -0.039427 0.975657 15 1 0 5.473002 -0.865410 1.217994 16 1 0 4.411630 -0.183289 -0.031084 17 1 0 5.387883 0.881134 1.001588 18 8 0 4.018179 0.192581 3.223825 19 1 0 2.364248 -0.174777 0.578341 20 1 0 -0.955798 -0.017152 -0.380989 21 1 0 0.593924 0.819205 -0.392938 22 1 0 0.537876 -0.946245 -0.372260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507578 0.000000 3 C 2.549335 1.411476 0.000000 4 C 3.825409 2.431969 1.397733 0.000000 5 C 4.317259 2.809899 2.422047 1.390642 0.000000 6 C 3.790572 2.415149 2.776369 2.392133 1.383148 7 C 2.508653 1.392601 2.411396 2.775949 2.411258 8 H 2.691390 2.139502 3.392271 3.858018 3.389468 9 Br 5.367097 4.184889 4.701515 4.173714 2.873402 10 H 5.398744 3.891376 3.398957 2.144185 1.081487 11 H 4.690676 3.405821 2.144045 1.077584 2.142525 12 N 2.854028 2.411785 1.409560 2.462020 3.727221 13 C 4.195368 3.731184 2.516288 3.043593 4.430674 14 C 4.840695 4.797387 3.806342 4.531296 5.909960 15 H 5.607658 5.509957 4.456282 5.034320 6.412199 16 H 4.356397 4.645953 3.938686 4.932190 6.251949 17 H 5.498511 5.452141 4.447168 5.077679 6.444139 18 O 5.101719 4.334761 2.953995 2.895791 4.231205 19 H 2.377629 2.516999 2.053174 3.327572 4.473394 20 H 1.088986 2.147696 3.443159 4.579620 4.796719 21 H 1.094273 2.166181 2.876319 4.192952 4.835966 22 H 1.094743 2.167892 2.891473 4.204583 4.839688 6 7 8 9 10 6 C 0.000000 7 C 1.387017 0.000000 8 H 2.145947 1.082079 0.000000 9 Br 1.925174 2.871180 2.968332 0.000000 10 H 2.150690 3.395087 4.287125 2.988719 0.000000 11 H 3.370383 3.853526 4.935598 5.015856 2.465464 12 N 4.185297 3.682974 4.548599 6.110223 4.602516 13 C 5.189991 4.916096 5.846507 7.092280 5.098767 14 C 6.567284 6.108343 6.933397 8.488475 6.608390 15 H 7.158832 6.783026 7.634586 9.060721 7.028983 16 H 6.698748 6.024236 6.721752 8.617855 7.070054 17 H 7.149784 6.735411 7.564441 9.051167 7.086736 18 O 5.257854 5.304459 6.327018 7.062090 4.661284 19 H 4.684905 3.902543 4.589096 6.577898 5.427606 20 H 3.973087 2.587573 2.308537 5.241030 5.857338 21 H 4.443122 3.244179 3.461390 6.055503 5.897938 22 H 4.438038 3.234538 3.443541 6.044467 5.901833 11 12 13 14 15 11 H 0.000000 12 N 2.698256 0.000000 13 C 2.758003 1.369548 0.000000 14 C 4.258585 2.430862 1.513414 0.000000 15 H 4.630209 3.149647 2.129154 1.091140 0.000000 16 H 4.877802 2.541164 2.192955 1.089486 1.775386 17 H 4.721594 3.142926 2.129129 1.091244 1.761957 18 O 2.203217 2.290809 1.226109 2.392321 2.694292 19 H 3.685622 1.007696 2.013828 2.474087 3.248150 20 H 5.536060 3.926422 5.276236 5.915965 6.678754 21 H 4.944113 2.846303 4.046566 4.508011 5.407256 22 H 4.960566 2.866549 4.122695 4.563548 5.185645 16 17 18 19 20 16 H 0.000000 17 H 1.775522 0.000000 18 O 3.300078 2.699727 0.000000 19 H 2.136176 3.230550 3.141500 0.000000 20 H 5.381387 6.554443 6.146472 3.459460 0.000000 21 H 3.963686 4.993053 5.019875 2.250651 1.761044 22 H 3.962888 5.361841 5.132374 2.198736 1.759077 21 22 21 H 0.000000 22 H 1.766460 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.050514 2.681932 0.036543 2 6 0 0.442557 1.302770 0.003524 3 6 0 1.243034 0.140971 -0.038007 4 6 0 0.640896 -1.120108 -0.065719 5 6 0 -0.744168 -1.243648 -0.050972 6 6 0 -1.522635 -0.101066 -0.011067 7 6 0 -0.942505 1.158528 0.015175 8 1 0 -1.564083 2.043691 0.047173 9 35 0 -3.441525 -0.255170 0.009151 10 1 0 -1.196118 -2.225939 -0.072456 11 1 0 1.259061 -2.002224 -0.096235 12 7 0 2.641673 0.314607 -0.060726 13 6 0 3.641470 -0.617740 0.021710 14 6 0 5.044447 -0.052414 -0.028119 15 1 0 5.573204 -0.507878 -0.866900 16 1 0 5.078554 1.031426 -0.133511 17 1 0 5.566620 -0.337262 0.886764 18 8 0 3.443300 -1.822889 0.129826 19 1 0 2.955684 1.269473 -0.131994 20 1 0 0.272260 3.442226 0.083057 21 1 0 1.697641 2.818861 0.908272 22 1 0 1.650780 2.884081 -0.856362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8800003 0.2700914 0.2369693 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1855580790 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.60D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.68D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10932843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 531 182. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 958 255. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -3053.27953564 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002759 0.000000558 0.000001661 2 6 -0.000001491 -0.000000087 0.000001173 3 6 0.000000984 -0.000000162 0.000001733 4 6 0.000001849 -0.000000195 0.000002140 5 6 0.000001377 0.000000811 0.000001074 6 6 0.000003800 0.000000645 0.000005649 7 6 0.000001567 0.000000982 0.000002387 8 1 -0.000000473 0.000000964 0.000005131 9 35 0.000003552 0.000001225 0.000006260 10 1 0.000005454 0.000000469 0.000002127 11 1 0.000003515 -0.000000164 -0.000001898 12 7 0.000002449 0.000000423 -0.000000495 13 6 -0.000004524 -0.000002087 -0.000008497 14 6 -0.000001131 -0.000000321 -0.000004451 15 1 -0.000001369 -0.000001243 -0.000006191 16 1 -0.000003000 -0.000001113 -0.000005058 17 1 -0.000001447 -0.000001456 -0.000005974 18 8 0.000004685 0.000000146 -0.000000951 19 1 -0.000002244 -0.000001285 -0.000001219 20 1 -0.000003365 0.000000690 0.000003365 21 1 -0.000003357 0.000000679 0.000000593 22 1 -0.000004073 0.000000520 0.000001443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008497 RMS 0.000002872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004365 RMS 0.000000976 Search for a local minimum. Step number 27 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= 3.45D-09 DEPred=-6.71D-09 R=-5.14D-01 Trust test=-5.14D-01 RLast= 4.05D-03 DXMaxT set to 2.67D-01 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 0 0 Eigenvalues --- 0.00022 0.00044 0.00280 0.00739 0.01516 Eigenvalues --- 0.01533 0.01977 0.02141 0.02197 0.02233 Eigenvalues --- 0.02255 0.02266 0.02290 0.02400 0.04179 Eigenvalues --- 0.06499 0.07124 0.07189 0.07426 0.15527 Eigenvalues --- 0.15751 0.15988 0.16000 0.16008 0.16043 Eigenvalues --- 0.16174 0.16253 0.16374 0.16765 0.17171 Eigenvalues --- 0.22232 0.22595 0.23605 0.24263 0.24961 Eigenvalues --- 0.25059 0.26855 0.28522 0.31935 0.33887 Eigenvalues --- 0.34351 0.34405 0.34575 0.34901 0.34958 Eigenvalues --- 0.35154 0.35493 0.35762 0.35862 0.39901 Eigenvalues --- 0.42336 0.43435 0.45332 0.46600 0.46955 Eigenvalues --- 0.47318 0.48137 0.49145 0.63663 0.85513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.46189941D-10. 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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.08308 0.04661 -0.07237 -0.05733 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00090636 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84891 0.00000 -0.00000 0.00000 0.00000 2.84891 R2 2.05788 -0.00000 -0.00000 0.00000 0.00000 2.05788 R3 2.06788 0.00000 -0.00001 -0.00000 -0.00001 2.06787 R4 2.06877 -0.00000 0.00001 -0.00000 0.00001 2.06877 R5 2.66730 0.00000 -0.00001 0.00000 -0.00001 2.66730 R6 2.63163 -0.00000 0.00000 -0.00000 0.00000 2.63164 R7 2.64133 0.00000 -0.00001 0.00000 -0.00000 2.64133 R8 2.66368 0.00000 0.00001 0.00000 0.00001 2.66369 R9 2.62793 0.00000 0.00000 -0.00000 -0.00000 2.62793 R10 2.03634 -0.00000 0.00000 0.00000 0.00000 2.03634 R11 2.61377 -0.00000 0.00000 -0.00000 0.00000 2.61377 R12 2.04371 -0.00000 -0.00000 0.00000 -0.00000 2.04371 R13 2.62108 0.00000 -0.00000 0.00000 0.00000 2.62108 R14 3.63805 0.00000 0.00000 -0.00000 -0.00000 3.63805 R15 2.04483 0.00000 -0.00000 0.00000 0.00000 2.04483 R16 2.58807 -0.00000 -0.00001 -0.00000 -0.00001 2.58806 R17 1.90427 -0.00000 0.00000 -0.00000 0.00000 1.90427 R18 2.85994 -0.00000 -0.00001 0.00000 -0.00000 2.85993 R19 2.31701 0.00000 0.00000 -0.00000 0.00000 2.31701 R20 2.06196 -0.00000 -0.00001 0.00000 -0.00000 2.06195 R21 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R22 2.06215 -0.00000 0.00001 -0.00001 0.00000 2.06215 A1 1.92990 -0.00000 -0.00000 -0.00000 -0.00000 1.92990 A2 1.95024 0.00000 -0.00001 0.00000 -0.00001 1.95023 A3 1.95215 -0.00000 0.00001 0.00000 0.00001 1.95217 A4 1.87679 -0.00000 0.00003 -0.00000 0.00003 1.87682 A5 1.87316 -0.00000 -0.00002 -0.00000 -0.00002 1.87314 A6 1.87799 0.00000 -0.00001 0.00000 -0.00001 1.87799 A7 2.12344 0.00000 -0.00000 0.00001 0.00000 2.12344 A8 2.08939 -0.00000 0.00001 -0.00000 0.00000 2.08939 A9 2.07036 -0.00000 -0.00000 -0.00000 -0.00001 2.07035 A10 2.09313 -0.00000 0.00001 0.00000 0.00001 2.09314 A11 2.05083 -0.00000 0.00001 0.00000 0.00001 2.05084 A12 2.13919 0.00000 -0.00002 -0.00000 -0.00002 2.13917 A13 2.10483 -0.00000 0.00000 0.00000 0.00000 2.10483 A14 2.08519 -0.00000 0.00001 -0.00000 0.00000 2.08519 A15 2.09317 0.00000 -0.00001 0.00000 -0.00000 2.09316 A16 2.08000 0.00000 -0.00001 -0.00000 -0.00001 2.08000 A17 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A18 2.11259 0.00000 0.00000 0.00000 0.00000 2.11260 A19 2.11218 0.00000 0.00000 0.00000 0.00001 2.11219 A20 2.08882 0.00000 -0.00000 -0.00000 -0.00000 2.08882 A21 2.08218 -0.00000 -0.00000 -0.00000 -0.00000 2.08218 A22 2.10586 0.00000 -0.00000 -0.00000 -0.00000 2.10586 A23 2.07926 -0.00000 0.00000 0.00000 0.00000 2.07926 A24 2.09806 -0.00000 0.00000 -0.00000 0.00000 2.09806 A25 2.26469 0.00000 -0.00003 -0.00001 -0.00004 2.26465 A26 2.01204 -0.00000 0.00001 0.00000 0.00002 2.01206 A27 2.00629 -0.00000 0.00001 0.00000 0.00001 2.00630 A28 2.00476 -0.00000 0.00000 0.00000 0.00000 2.00476 A29 2.16090 0.00000 -0.00001 0.00000 -0.00001 2.16090 A30 2.11752 -0.00000 0.00001 -0.00000 0.00000 2.11752 A31 1.89506 0.00000 0.00001 -0.00001 0.00000 1.89507 A32 1.98648 0.00000 -0.00000 0.00000 -0.00000 1.98648 A33 1.89493 -0.00000 -0.00001 0.00001 -0.00000 1.89492 A34 1.90257 -0.00000 0.00002 -0.00001 0.00000 1.90258 A35 1.87931 0.00000 -0.00000 0.00000 -0.00000 1.87931 A36 1.90265 -0.00000 -0.00002 0.00001 -0.00000 1.90265 D1 -3.12524 0.00000 0.00027 0.00001 0.00029 -3.12496 D2 0.01528 -0.00000 0.00026 0.00001 0.00027 0.01555 D3 -1.03535 -0.00000 0.00031 0.00001 0.00031 -1.03504 D4 2.10517 -0.00000 0.00029 0.00000 0.00029 2.10547 D5 1.07137 0.00000 0.00029 0.00001 0.00031 1.07168 D6 -2.07129 -0.00000 0.00028 0.00001 0.00029 -2.07100 D7 3.13994 -0.00000 -0.00002 -0.00000 -0.00002 3.13993 D8 -0.01044 -0.00000 -0.00015 0.00000 -0.00015 -0.01059 D9 -0.00059 -0.00000 -0.00000 0.00000 0.00000 -0.00059 D10 3.13221 -0.00000 -0.00013 0.00001 -0.00013 3.13208 D11 -3.13855 0.00000 0.00005 -0.00000 0.00004 -3.13851 D12 0.00080 0.00000 0.00001 -0.00000 0.00001 0.00081 D13 0.00200 0.00000 0.00003 -0.00001 0.00002 0.00203 D14 3.14136 0.00000 -0.00000 -0.00001 -0.00001 3.14135 D15 -0.00151 0.00000 -0.00003 0.00000 -0.00003 -0.00154 D16 -3.14038 0.00000 -0.00001 0.00001 0.00001 -3.14037 D17 -3.13384 0.00000 0.00011 0.00000 0.00011 -3.13374 D18 0.01047 0.00000 0.00013 0.00001 0.00014 0.01061 D19 3.02496 -0.00000 -0.00172 -0.00002 -0.00173 3.02322 D20 -0.09546 -0.00000 -0.00140 0.00002 -0.00138 -0.09684 D21 -0.12568 -0.00000 -0.00185 -0.00001 -0.00187 -0.12754 D22 3.03709 -0.00000 -0.00154 0.00002 -0.00151 3.03558 D23 0.00218 0.00000 0.00004 -0.00001 0.00003 0.00222 D24 -3.14125 -0.00000 0.00001 -0.00000 0.00000 -3.14124 D25 3.14104 0.00000 0.00001 -0.00002 -0.00000 3.14104 D26 -0.00239 -0.00000 -0.00002 -0.00001 -0.00003 -0.00242 D27 -0.00077 -0.00000 -0.00001 -0.00000 -0.00001 -0.00077 D28 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D29 -3.14050 -0.00000 0.00002 -0.00000 0.00002 -3.14048 D30 0.00147 -0.00000 0.00003 -0.00001 0.00002 0.00149 D31 -0.00135 0.00000 -0.00003 0.00001 -0.00002 -0.00137 D32 -3.14068 0.00000 0.00001 0.00001 0.00001 -3.14067 D33 3.13987 0.00000 -0.00003 0.00001 -0.00002 3.13985 D34 0.00054 0.00000 -0.00000 0.00001 0.00001 0.00055 D35 -3.13471 0.00000 0.00014 -0.00003 0.00012 -3.13459 D36 0.00525 -0.00000 0.00012 -0.00004 0.00008 0.00533 D37 -0.01423 0.00000 -0.00017 -0.00006 -0.00024 -0.01447 D38 3.12572 -0.00000 -0.00020 -0.00007 -0.00027 3.12545 D39 -2.13197 -0.00000 -0.00028 0.00001 -0.00027 -2.13225 D40 -0.00965 -0.00000 -0.00025 -0.00002 -0.00027 -0.00992 D41 2.11268 -0.00000 -0.00028 0.00001 -0.00027 2.11240 D42 1.01121 0.00000 -0.00026 0.00002 -0.00024 1.01097 D43 3.13354 0.00000 -0.00023 -0.00000 -0.00023 3.13330 D44 -1.02732 0.00000 -0.00026 0.00002 -0.00024 -1.02756 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.004612 0.001800 NO RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-2.094020D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5076 -DE/DX = 0.0 ! ! R2 R(1,20) 1.089 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4115 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3926 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3977 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4096 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3906 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0776 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3831 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0815 -DE/DX = 0.0 ! ! R13 R(6,7) 1.387 -DE/DX = 0.0 ! ! R14 R(6,9) 1.9252 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0821 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3695 -DE/DX = 0.0 ! ! R17 R(12,19) 1.0077 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5134 -DE/DX = 0.0 ! ! R19 R(13,18) 1.2261 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0911 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0895 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,20) 110.575 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.7405 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.8501 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.5323 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.3242 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6642 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.713 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.6228 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.9276 -DE/DX = 0.0 ! ! A11 A(2,3,12) 117.5037 -DE/DX = 0.0 ! ! A12 A(4,3,12) 122.5666 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5978 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.4724 -DE/DX = 0.0 ! ! A15 A(5,4,11) 119.9296 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.1754 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.7818 -DE/DX = 0.0 ! ! A18 A(6,5,10) 121.0427 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.0192 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.6805 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.3002 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.6569 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.133 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.21 -DE/DX = 0.0 ! ! A25 A(3,12,13) 129.757 -DE/DX = 0.0 ! ! A26 A(3,12,19) 115.2815 -DE/DX = 0.0 ! ! A27 A(13,12,19) 114.9517 -DE/DX = 0.0 ! ! A28 A(12,13,14) 114.8642 -DE/DX = 0.0 ! ! A29 A(12,13,18) 123.8107 -DE/DX = 0.0 ! ! A30 A(14,13,18) 121.325 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.5792 -DE/DX = 0.0 ! ! A32 A(13,14,16) 113.8168 -DE/DX = 0.0 ! ! A33 A(13,14,17) 108.5713 -DE/DX = 0.0 ! ! A34 A(15,14,16) 109.0094 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.6764 -DE/DX = 0.0 ! ! A36 A(16,14,17) 109.014 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -179.0632 -DE/DX = 0.0 ! ! D2 D(20,1,2,7) 0.8755 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -59.3211 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 120.6176 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 61.3853 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -118.6761 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.9056 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) -0.5983 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.0337 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 179.4624 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -179.8258 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.046 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.1148 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.9865 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0863 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) -179.9304 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -179.556 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) 0.5999 -DE/DX = 0.0 ! ! D19 D(2,3,12,13) 173.3174 -DE/DX = 0.0 ! ! D20 D(2,3,12,19) -5.4693 -DE/DX = 0.0 ! ! D21 D(4,3,12,13) -7.2008 -DE/DX = 0.0 ! ! D22 D(4,3,12,19) 174.0125 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1251 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) -179.9801 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 179.9685 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) -0.1367 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.0439 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.9775 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -179.9374 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) 0.084 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.0773 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.9476 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 179.9014 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.0311 -DE/DX = 0.0 ! ! D35 D(3,12,13,14) -179.6055 -DE/DX = 0.0 ! ! D36 D(3,12,13,18) 0.3006 -DE/DX = 0.0 ! ! D37 D(19,12,13,14) -0.8156 -DE/DX = 0.0 ! ! D38 D(19,12,13,18) 179.0906 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) -122.1532 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -0.5529 -DE/DX = 0.0 ! ! D41 D(12,13,14,17) 121.0476 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) 57.9381 -DE/DX = 0.0 ! ! D43 D(18,13,14,16) 179.5384 -DE/DX = 0.0 ! ! D44 D(18,13,14,17) -58.8611 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057770 -0.042423 0.016415 2 6 0 0.036522 -0.022286 1.523709 3 6 0 1.227210 -0.028555 2.281658 4 6 0 1.165198 -0.007328 3.677853 5 6 0 -0.061884 0.021825 4.331538 6 6 0 -1.224797 0.026988 3.582736 7 6 0 -1.182457 0.004504 2.196547 8 1 0 -2.100406 0.009721 1.623629 9 35 0 -2.931468 0.066562 4.472681 10 1 0 -0.094470 0.038337 5.412407 11 1 0 2.078806 -0.011147 4.249249 12 7 0 2.447296 -0.067543 1.576867 13 6 0 3.731064 0.040522 2.041545 14 6 0 4.802470 -0.039427 0.975657 15 1 0 5.473002 -0.865410 1.217994 16 1 0 4.411630 -0.183289 -0.031084 17 1 0 5.387883 0.881134 1.001588 18 8 0 4.018179 0.192581 3.223825 19 1 0 2.364248 -0.174777 0.578341 20 1 0 -0.955798 -0.017152 -0.380989 21 1 0 0.593924 0.819205 -0.392938 22 1 0 0.537876 -0.946245 -0.372260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507578 0.000000 3 C 2.549335 1.411476 0.000000 4 C 3.825409 2.431969 1.397733 0.000000 5 C 4.317259 2.809899 2.422047 1.390642 0.000000 6 C 3.790572 2.415149 2.776369 2.392133 1.383148 7 C 2.508653 1.392601 2.411396 2.775949 2.411258 8 H 2.691390 2.139502 3.392271 3.858018 3.389468 9 Br 5.367097 4.184889 4.701515 4.173714 2.873402 10 H 5.398744 3.891376 3.398957 2.144185 1.081487 11 H 4.690676 3.405821 2.144045 1.077584 2.142525 12 N 2.854028 2.411785 1.409560 2.462020 3.727221 13 C 4.195368 3.731184 2.516288 3.043593 4.430674 14 C 4.840695 4.797387 3.806342 4.531296 5.909960 15 H 5.607658 5.509957 4.456282 5.034320 6.412199 16 H 4.356397 4.645953 3.938686 4.932190 6.251949 17 H 5.498511 5.452141 4.447168 5.077679 6.444139 18 O 5.101719 4.334761 2.953995 2.895791 4.231205 19 H 2.377629 2.516999 2.053174 3.327572 4.473394 20 H 1.088986 2.147696 3.443159 4.579620 4.796719 21 H 1.094273 2.166181 2.876319 4.192952 4.835966 22 H 1.094743 2.167892 2.891473 4.204583 4.839688 6 7 8 9 10 6 C 0.000000 7 C 1.387017 0.000000 8 H 2.145947 1.082079 0.000000 9 Br 1.925174 2.871180 2.968332 0.000000 10 H 2.150690 3.395087 4.287125 2.988719 0.000000 11 H 3.370383 3.853526 4.935598 5.015856 2.465464 12 N 4.185297 3.682974 4.548599 6.110223 4.602516 13 C 5.189991 4.916096 5.846507 7.092280 5.098767 14 C 6.567284 6.108343 6.933397 8.488475 6.608390 15 H 7.158832 6.783026 7.634586 9.060721 7.028983 16 H 6.698748 6.024236 6.721752 8.617855 7.070054 17 H 7.149784 6.735411 7.564441 9.051167 7.086736 18 O 5.257854 5.304459 6.327018 7.062090 4.661284 19 H 4.684905 3.902543 4.589096 6.577898 5.427606 20 H 3.973087 2.587573 2.308537 5.241030 5.857338 21 H 4.443122 3.244179 3.461390 6.055503 5.897938 22 H 4.438038 3.234538 3.443541 6.044467 5.901833 11 12 13 14 15 11 H 0.000000 12 N 2.698256 0.000000 13 C 2.758003 1.369548 0.000000 14 C 4.258585 2.430862 1.513414 0.000000 15 H 4.630209 3.149647 2.129154 1.091140 0.000000 16 H 4.877802 2.541164 2.192955 1.089486 1.775386 17 H 4.721594 3.142926 2.129129 1.091244 1.761957 18 O 2.203217 2.290809 1.226109 2.392321 2.694292 19 H 3.685622 1.007696 2.013828 2.474087 3.248150 20 H 5.536060 3.926422 5.276236 5.915965 6.678754 21 H 4.944113 2.846303 4.046566 4.508011 5.407256 22 H 4.960566 2.866549 4.122695 4.563548 5.185645 16 17 18 19 20 16 H 0.000000 17 H 1.775522 0.000000 18 O 3.300078 2.699727 0.000000 19 H 2.136176 3.230550 3.141500 0.000000 20 H 5.381387 6.554443 6.146472 3.459460 0.000000 21 H 3.963686 4.993053 5.019875 2.250651 1.761044 22 H 3.962888 5.361841 5.132374 2.198736 1.759077 21 22 21 H 0.000000 22 H 1.766460 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.050514 2.681932 0.036543 2 6 0 0.442557 1.302770 0.003524 3 6 0 1.243034 0.140971 -0.038007 4 6 0 0.640896 -1.120108 -0.065719 5 6 0 -0.744168 -1.243648 -0.050972 6 6 0 -1.522635 -0.101066 -0.011067 7 6 0 -0.942505 1.158528 0.015175 8 1 0 -1.564083 2.043691 0.047173 9 35 0 -3.441525 -0.255170 0.009151 10 1 0 -1.196118 -2.225939 -0.072456 11 1 0 1.259061 -2.002224 -0.096235 12 7 0 2.641673 0.314607 -0.060726 13 6 0 3.641470 -0.617740 0.021710 14 6 0 5.044447 -0.052414 -0.028119 15 1 0 5.573204 -0.507878 -0.866900 16 1 0 5.078554 1.031426 -0.133511 17 1 0 5.566620 -0.337262 0.886764 18 8 0 3.443300 -1.822889 0.129826 19 1 0 2.955684 1.269473 -0.131994 20 1 0 0.272260 3.442226 0.083057 21 1 0 1.697641 2.818861 0.908272 22 1 0 1.650780 2.884081 -0.856362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8800003 0.2700914 0.2369693 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82436 -62.47857 -56.29835 -56.29454 -56.29446 Alpha occ. eigenvalues -- -19.10758 -14.36668 -10.29329 -10.23440 -10.23409 Alpha occ. eigenvalues -- -10.20233 -10.19052 -10.19001 -10.18436 -10.17870 Alpha occ. eigenvalues -- -10.17866 -8.69701 -6.52783 -6.51569 -6.51545 Alpha occ. eigenvalues -- -2.63825 -2.63468 -2.63456 -2.62485 -2.62482 Alpha occ. eigenvalues -- -1.05839 -0.96023 -0.88270 -0.81817 -0.78849 Alpha occ. eigenvalues -- -0.76311 -0.72666 -0.70503 -0.64777 -0.60748 Alpha occ. eigenvalues -- -0.58515 -0.55368 -0.50142 -0.48141 -0.47420 Alpha occ. eigenvalues -- -0.46757 -0.45024 -0.43935 -0.43110 -0.42633 Alpha occ. eigenvalues -- -0.40885 -0.40474 -0.39966 -0.38140 -0.36948 Alpha occ. eigenvalues -- -0.36752 -0.34058 -0.30071 -0.30045 -0.27624 Alpha occ. eigenvalues -- -0.26856 -0.23363 Alpha virt. eigenvalues -- -0.03923 -0.02891 -0.02020 -0.00403 0.00642 Alpha virt. eigenvalues -- 0.01642 0.01901 0.03321 0.03892 0.04191 Alpha virt. eigenvalues -- 0.04489 0.04963 0.05261 0.06010 0.06435 Alpha virt. eigenvalues -- 0.06906 0.07529 0.07779 0.08455 0.08670 Alpha virt. eigenvalues -- 0.10091 0.10579 0.11130 0.11573 0.11794 Alpha virt. eigenvalues -- 0.12069 0.12778 0.13255 0.14816 0.15085 Alpha virt. eigenvalues -- 0.15568 0.15885 0.15958 0.16802 0.17051 Alpha virt. eigenvalues -- 0.17246 0.17785 0.18780 0.19372 0.19755 Alpha virt. eigenvalues -- 0.19872 0.20596 0.20829 0.21498 0.21948 Alpha virt. eigenvalues -- 0.22625 0.23527 0.23738 0.24508 0.24983 Alpha virt. eigenvalues -- 0.25195 0.25538 0.26289 0.26675 0.27708 Alpha virt. eigenvalues -- 0.27934 0.28291 0.28560 0.29084 0.29260 Alpha virt. eigenvalues -- 0.29784 0.31716 0.32595 0.33080 0.33798 Alpha virt. eigenvalues -- 0.34196 0.35128 0.35759 0.36518 0.38651 Alpha virt. eigenvalues -- 0.39878 0.41270 0.41589 0.43442 0.43650 Alpha virt. eigenvalues -- 0.44028 0.44162 0.46112 0.46940 0.47738 Alpha virt. eigenvalues -- 0.48788 0.49888 0.51143 0.51489 0.52567 Alpha virt. eigenvalues -- 0.53446 0.53722 0.54683 0.55296 0.56577 Alpha virt. eigenvalues -- 0.57219 0.58238 0.58892 0.59135 0.61032 Alpha virt. eigenvalues -- 0.61109 0.61507 0.61874 0.62734 0.62816 Alpha virt. eigenvalues -- 0.63786 0.64603 0.65734 0.66474 0.67671 Alpha virt. eigenvalues -- 0.68280 0.68982 0.69923 0.70416 0.70967 Alpha virt. eigenvalues -- 0.71656 0.72853 0.73839 0.75075 0.76695 Alpha virt. eigenvalues -- 0.77097 0.77891 0.78516 0.80027 0.80500 Alpha virt. eigenvalues -- 0.81645 0.82419 0.84154 0.84581 0.85599 Alpha virt. eigenvalues -- 0.86575 0.86656 0.87243 0.89378 0.90728 Alpha virt. eigenvalues -- 0.92418 0.93368 0.94453 0.95007 0.97891 Alpha virt. eigenvalues -- 1.02405 1.02778 1.03403 1.04653 1.07299 Alpha virt. eigenvalues -- 1.07668 1.10188 1.10574 1.11293 1.13254 Alpha virt. eigenvalues -- 1.14681 1.15512 1.16655 1.17176 1.17917 Alpha virt. eigenvalues -- 1.19111 1.21749 1.23516 1.24635 1.26415 Alpha virt. eigenvalues -- 1.27857 1.28709 1.29612 1.29935 1.30465 Alpha virt. eigenvalues -- 1.31743 1.33293 1.33911 1.36558 1.37634 Alpha virt. eigenvalues -- 1.38474 1.42354 1.43616 1.44933 1.46694 Alpha virt. eigenvalues -- 1.47624 1.50673 1.53297 1.54962 1.56166 Alpha virt. eigenvalues -- 1.58918 1.61335 1.62656 1.63947 1.70011 Alpha virt. eigenvalues -- 1.71049 1.73883 1.74119 1.75480 1.76171 Alpha virt. eigenvalues -- 1.77659 1.80017 1.80813 1.82056 1.82892 Alpha virt. eigenvalues -- 1.84894 1.86386 1.89063 1.89705 1.91490 Alpha virt. eigenvalues -- 1.95497 1.96607 1.98941 2.00207 2.00739 Alpha virt. eigenvalues -- 2.01810 2.07457 2.08553 2.14457 2.16425 Alpha virt. eigenvalues -- 2.18061 2.18656 2.21653 2.25428 2.26227 Alpha virt. eigenvalues -- 2.28246 2.30432 2.30788 2.33339 2.33721 Alpha virt. eigenvalues -- 2.34830 2.35108 2.38343 2.41028 2.43360 Alpha virt. eigenvalues -- 2.48440 2.51493 2.54983 2.60369 2.62730 Alpha virt. eigenvalues -- 2.63916 2.64797 2.65741 2.66078 2.69362 Alpha virt. eigenvalues -- 2.74255 2.76755 2.78539 2.79816 2.80904 Alpha virt. eigenvalues -- 2.82213 2.84309 2.85415 2.87736 2.90141 Alpha virt. eigenvalues -- 2.90914 2.92157 2.97375 3.00507 3.06373 Alpha virt. eigenvalues -- 3.09163 3.10146 3.12580 3.14791 3.16031 Alpha virt. eigenvalues -- 3.17928 3.19172 3.21761 3.22960 3.23189 Alpha virt. eigenvalues -- 3.27060 3.27390 3.28322 3.30574 3.33872 Alpha virt. eigenvalues -- 3.34736 3.35586 3.36871 3.39457 3.43617 Alpha virt. eigenvalues -- 3.45053 3.46227 3.46857 3.48615 3.48881 Alpha virt. eigenvalues -- 3.50093 3.51698 3.52279 3.53973 3.56601 Alpha virt. eigenvalues -- 3.57966 3.58777 3.59570 3.61620 3.62970 Alpha virt. eigenvalues -- 3.63821 3.65488 3.69450 3.71944 3.72269 Alpha virt. eigenvalues -- 3.75436 3.78279 3.79435 3.84733 3.87664 Alpha virt. eigenvalues -- 3.89078 3.89767 3.93287 3.94264 3.96924 Alpha virt. eigenvalues -- 4.01216 4.04848 4.07215 4.18860 4.20426 Alpha virt. eigenvalues -- 4.20832 4.20907 4.28371 4.36256 4.36457 Alpha virt. eigenvalues -- 4.39212 4.57498 4.58498 4.74326 4.84860 Alpha virt. eigenvalues -- 4.98042 5.05236 5.07537 5.08776 5.12647 Alpha virt. eigenvalues -- 5.27883 5.33362 5.43554 5.56653 5.74005 Alpha virt. eigenvalues -- 6.10661 6.19041 6.23884 6.24201 6.40437 Alpha virt. eigenvalues -- 6.42241 6.82373 6.90850 6.97946 7.05475 Alpha virt. eigenvalues -- 7.23748 7.29160 7.55997 7.68887 7.86600 Alpha virt. eigenvalues -- 23.64450 23.92990 23.96939 24.01970 24.06624 Alpha virt. eigenvalues -- 24.08878 24.12537 24.17044 24.24260 35.70860 Alpha virt. eigenvalues -- 48.11090 50.04214 289.76838 289.89945 290.09539 Alpha virt. eigenvalues -- 1020.95021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.985086 -0.244115 -0.445847 0.049660 0.157374 -0.211880 2 C -0.244115 5.647245 0.634378 -0.215836 0.054059 -0.169358 3 C -0.445847 0.634378 7.605377 0.133707 -1.481421 0.240502 4 C 0.049660 -0.215836 0.133707 5.808766 -0.175947 -0.250729 5 C 0.157374 0.054059 -1.481421 -0.175947 8.143482 0.228037 6 C -0.211880 -0.169358 0.240502 -0.250729 0.228037 5.778045 7 C 0.046083 0.253414 -0.394147 0.253725 -0.986918 0.347098 8 H 0.026551 -0.019609 -0.011252 -0.002865 0.013929 -0.075298 9 Br -0.008702 0.015936 0.004488 0.015227 0.081610 -0.059724 10 H 0.000730 0.005476 0.019384 0.000531 0.423921 -0.099377 11 H 0.001691 0.016596 -0.122106 0.431702 0.006064 0.012530 12 N 0.047755 -0.117671 -0.046704 0.002420 0.064498 -0.031102 13 C -0.002449 -0.048559 -0.065055 -0.018189 -0.040876 -0.002580 14 C -0.007845 0.008086 -0.129609 0.013373 -0.003912 -0.004289 15 H -0.000695 0.000320 -0.008174 0.002521 0.000378 0.000155 16 H 0.003919 -0.007416 0.026280 -0.001334 0.000521 -0.000326 17 H -0.001097 0.001605 -0.005276 -0.000961 -0.000457 0.000070 18 O -0.003746 0.019932 -0.251732 0.073402 0.049460 0.003407 19 H -0.020707 0.020609 -0.054767 0.004145 -0.005853 0.004366 20 H 0.423501 -0.086887 0.010855 -0.005514 0.004009 0.027111 21 H 0.402967 -0.021941 -0.010232 0.006007 0.003208 -0.004958 22 H 0.378907 -0.021266 -0.008276 0.003356 -0.001730 -0.002452 7 8 9 10 11 12 1 C 0.046083 0.026551 -0.008702 0.000730 0.001691 0.047755 2 C 0.253414 -0.019609 0.015936 0.005476 0.016596 -0.117671 3 C -0.394147 -0.011252 0.004488 0.019384 -0.122106 -0.046704 4 C 0.253725 -0.002865 0.015227 0.000531 0.431702 0.002420 5 C -0.986918 0.013929 0.081610 0.423921 0.006064 0.064498 6 C 0.347098 -0.075298 -0.059724 -0.099377 0.012530 -0.031102 7 C 6.247612 0.408920 0.073302 -0.008006 0.011771 0.033285 8 H 0.408920 0.536354 -0.006214 -0.000046 0.000043 -0.000831 9 Br 0.073302 -0.006214 34.966549 -0.007408 -0.000305 -0.000665 10 H -0.008006 -0.000046 -0.007408 0.537924 -0.005090 -0.000644 11 H 0.011771 0.000043 -0.000305 -0.005090 0.512166 -0.005513 12 N 0.033285 -0.000831 -0.000665 -0.000644 -0.005513 6.650742 13 C 0.012400 -0.000625 -0.000213 0.001300 -0.001759 0.427465 14 C 0.022798 -0.000071 -0.000073 0.000091 -0.001095 -0.071632 15 H -0.000248 0.000000 0.000000 0.000000 -0.000019 0.000727 16 H -0.000725 0.000000 -0.000002 -0.000000 0.000030 -0.004003 17 H 0.000051 0.000000 0.000000 0.000000 0.000015 0.001924 18 O 0.009992 -0.000006 0.000084 0.000050 -0.009234 -0.002290 19 H 0.005422 -0.000083 -0.000043 0.000016 -0.000160 0.374364 20 H -0.004953 0.005128 0.000200 -0.000001 0.000019 0.000385 21 H -0.015680 0.000077 -0.000014 -0.000003 -0.000010 0.004747 22 H 0.007477 0.000221 -0.000002 -0.000004 0.000003 -0.002273 13 14 15 16 17 18 1 C -0.002449 -0.007845 -0.000695 0.003919 -0.001097 -0.003746 2 C -0.048559 0.008086 0.000320 -0.007416 0.001605 0.019932 3 C -0.065055 -0.129609 -0.008174 0.026280 -0.005276 -0.251732 4 C -0.018189 0.013373 0.002521 -0.001334 -0.000961 0.073402 5 C -0.040876 -0.003912 0.000378 0.000521 -0.000457 0.049460 6 C -0.002580 -0.004289 0.000155 -0.000326 0.000070 0.003407 7 C 0.012400 0.022798 -0.000248 -0.000725 0.000051 0.009992 8 H -0.000625 -0.000071 0.000000 0.000000 0.000000 -0.000006 9 Br -0.000213 -0.000073 0.000000 -0.000002 0.000000 0.000084 10 H 0.001300 0.000091 0.000000 -0.000000 0.000000 0.000050 11 H -0.001759 -0.001095 -0.000019 0.000030 0.000015 -0.009234 12 N 0.427465 -0.071632 0.000727 -0.004003 0.001924 -0.002290 13 C 4.967281 -0.141529 -0.013742 -0.063748 -0.042941 0.380862 14 C -0.141529 5.684004 0.391830 0.409066 0.419804 0.001483 15 H -0.013742 0.391830 0.522931 -0.024163 -0.026302 0.000103 16 H -0.063748 0.409066 -0.024163 0.534237 -0.024120 0.005536 17 H -0.042941 0.419804 -0.026302 -0.024120 0.521845 -0.000096 18 O 0.380862 0.001483 0.000103 0.005536 -0.000096 8.289714 19 H -0.034884 0.032565 -0.000791 0.006725 -0.000483 0.006416 20 H -0.000325 0.000608 0.000000 -0.000010 0.000000 0.000014 21 H 0.003499 -0.003597 0.000009 0.000066 -0.000028 -0.000114 22 H 0.002393 0.001858 -0.000021 0.000021 0.000013 -0.000026 19 20 21 22 1 C -0.020707 0.423501 0.402967 0.378907 2 C 0.020609 -0.086887 -0.021941 -0.021266 3 C -0.054767 0.010855 -0.010232 -0.008276 4 C 0.004145 -0.005514 0.006007 0.003356 5 C -0.005853 0.004009 0.003208 -0.001730 6 C 0.004366 0.027111 -0.004958 -0.002452 7 C 0.005422 -0.004953 -0.015680 0.007477 8 H -0.000083 0.005128 0.000077 0.000221 9 Br -0.000043 0.000200 -0.000014 -0.000002 10 H 0.000016 -0.000001 -0.000003 -0.000004 11 H -0.000160 0.000019 -0.000010 0.000003 12 N 0.374364 0.000385 0.004747 -0.002273 13 C -0.034884 -0.000325 0.003499 0.002393 14 C 0.032565 0.000608 -0.003597 0.001858 15 H -0.000791 0.000000 0.000009 -0.000021 16 H 0.006725 -0.000010 0.000066 0.000021 17 H -0.000483 0.000000 -0.000028 0.000013 18 O 0.006416 0.000014 -0.000114 -0.000026 19 H 0.412504 -0.000144 -0.001844 0.002992 20 H -0.000144 0.523231 -0.019065 -0.019842 21 H -0.001844 -0.019065 0.538926 -0.040549 22 H 0.002992 -0.019842 -0.040549 0.542705 Mulliken charges: 1 1 C -0.577142 2 C 0.275004 3 C 0.359627 4 C -0.127167 5 C -0.533435 6 C 0.270752 7 C -0.322674 8 H 0.125678 9 Br -0.074032 10 H 0.131155 11 H 0.152661 12 N -0.324983 13 C 0.682274 14 C -0.621910 15 H 0.155183 16 H 0.139448 17 H 0.156434 18 O -0.573212 19 H 0.249636 20 H 0.141681 21 H 0.158530 22 H 0.156496 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.120435 2 C 0.275004 3 C 0.359627 4 C 0.025494 5 C -0.402280 6 C 0.270752 7 C -0.196997 9 Br -0.074032 12 N -0.075348 13 C 0.682274 14 C -0.170846 18 O -0.573212 Electronic spatial extent (au): = 4106.0495 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3463 Y= 5.7583 Z= -0.4306 Tot= 6.6739 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.3536 YY= -81.8642 ZZ= -86.5511 XY= 16.0055 XZ= -1.5210 YZ= 0.7785 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2360 YY= 0.7254 ZZ= -3.9614 XY= 16.0055 XZ= -1.5210 YZ= 0.7785 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9643 YYY= 19.0338 ZZZ= 0.8703 XYY= -51.0612 XXY= 53.0326 XXZ= -4.7763 XZZ= -23.7473 YZZ= -2.3673 YYZ= -1.9180 XYZ= 1.8351 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3548.5826 YYYY= -801.3220 ZZZZ= -113.2056 XXXY= 195.7009 XXXZ= -18.8966 YYYX= 93.6649 YYYZ= 3.3141 ZZZX= 0.4980 ZZZY= -0.6629 XXYY= -867.0045 XXZZ= -666.2490 YYZZ= -160.7310 XXYZ= 7.9595 YYXZ= -7.7984 ZZXY= 5.2912 N-N= 9.071855580790D+02 E-N=-9.082895841802D+03 KE= 3.048435123748D+03 B after Tr= -0.042987 0.062692 0.022753 Rot= 0.999951 -0.008117 -0.004590 0.003338 Ang= -1.13 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 Br,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 H,4,B10,5,A9,6,D8,0 N,3,B11,4,A10,5,D9,0 C,12,B12,3,A11,4,D10,0 C,13,B13,12,A12,3,D11,0 H,14,B14,13,A13,12,D12,0 H,14,B15,13,A14,12,D13,0 H,14,B16,13,A15,12,D14,0 O,13,B17,14,A16,15,D15,0 H,12,B18,3,A17,4,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.50757824 B2=1.41147624 B3=1.39773291 B4=1.39064171 B5=1.38314752 B6=1.38701702 B7=1.08207878 B8=1.9251745 B9=1.08148699 B10=1.07758354 B11=1.40955976 B12=1.36954808 B13=1.51341361 B14=1.09113991 B15=1.08948632 B16=1.09124403 B17=1.22610877 B18=1.00769573 B19=1.08898561 B20=1.0942731 B21=1.09474343 A1=121.6641953 A2=119.92762284 A3=120.59784556 A4=119.175432 A5=121.01924836 A6=120.20999628 A7=119.6805317 A8=121.04268304 A9=119.92958152 A10=122.5666277 A11=129.75700726 A12=114.86421216 A13=108.579206 A14=113.8168347 A15=108.57125304 A16=121.32502441 A17=115.28145446 A18=110.57500729 A19=111.74054436 A20=111.85009391 D1=179.90557232 D2=-0.08631402 D3=0.12506535 D4=-0.04389769 D5=-179.94762308 D6=179.97749597 D7=-179.93735451 D8=179.96847564 D9=-179.55602473 D10=-7.20078658 D11=-179.60551035 D12=-122.15315418 D13=-0.55285226 D14=121.04756976 D15=57.93812623 D16=174.01254613 D17=-179.0632072 D18=-59.32111527 D19=61.38526417 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C9H10Br1N1O1\ANZOVINO\2 0-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) \\C9H11ON 4-bromo-2-methylacetanilide H2O\\0,1\C,0.0577702824,-0.04242 31524,0.0164149905\C,0.0365218274,-0.0222858658,1.5237089671\C,1.22721 04334,-0.0285550877,2.2816578475\C,1.1651982367,-0.007327626,3.6778530 964\C,-0.0618840779,0.0218251444,4.3315376241\C,-1.2247967561,0.026987 9649,3.5827355752\C,-1.1824566737,0.0045042329,2.196547271\H,-2.100406 3391,0.0097208786,1.623628701\Br,-2.9314683892,0.0665619966,4.47268090 22\H,-0.0944699441,0.0383370593,5.4124074707\H,2.0788058755,-0.0111468 116,4.2492485642\N,2.4472961284,-0.0675433646,1.5768674414\C,3.7310635 449,0.0405218764,2.0415448103\C,4.8024702464,-0.0394273437,0.975657122 4\H,5.4730016194,-0.8654095664,1.2179943882\H,4.4116301542,-0.18328859 85,-0.0310843533\H,5.3878828236,0.8811340165,1.0015883277\O,4.01817894 56,0.1925809347,3.2238245998\H,2.3642478642,-0.1747769894,0.5783412215 \H,-0.9557982252,-0.0171520723,-0.3809889742\H,0.59392439,0.8192047736 ,-0.3929377901\H,0.5378755499,-0.9462450322,-0.3722598303\\Version=ES6 4L-G16RevC.01\State=1-A\HF=-3053.2795356\RMSD=7.115e-09\RMSF=2.872e-06 \Dipole=0.3291562,-0.2588905,-2.5921219\Quadrupole=-6.4120229,-2.95896 4,9.3709868,-1.6071471,-8.8931751,0.2812323\PG=C01 [X(C9H10Br1N1O1)]\\ @ The archive entry for this job was punched. IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 6 hours 37 minutes 19.1 seconds. Elapsed time: 0 days 0 hours 25 minutes 10.9 seconds. File lengths (MBytes): RWF= 214 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Wed May 20 10:33:10 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" --------------------------------------- C9H11ON 4-bromo-2-methylacetanilide H2O --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0577702824,-0.0424231524,0.0164149905 C,0,0.0365218274,-0.0222858658,1.5237089671 C,0,1.2272104334,-0.0285550877,2.2816578475 C,0,1.1651982367,-0.007327626,3.6778530964 C,0,-0.0618840779,0.0218251444,4.3315376241 C,0,-1.2247967561,0.0269879649,3.5827355752 C,0,-1.1824566737,0.0045042329,2.196547271 H,0,-2.1004063391,0.0097208786,1.623628701 Br,0,-2.9314683892,0.0665619966,4.4726809022 H,0,-0.0944699441,0.0383370593,5.4124074707 H,0,2.0788058755,-0.0111468116,4.2492485642 N,0,2.4472961284,-0.0675433646,1.5768674414 C,0,3.7310635449,0.0405218764,2.0415448103 C,0,4.8024702464,-0.0394273437,0.9756571224 H,0,5.4730016194,-0.8654095664,1.2179943882 H,0,4.4116301542,-0.1832885985,-0.0310843533 H,0,5.3878828236,0.8811340165,1.0015883277 O,0,4.0181789456,0.1925809347,3.2238245998 H,0,2.3642478642,-0.1747769894,0.5783412215 H,0,-0.9557982252,-0.0171520723,-0.3809889742 H,0,0.59392439,0.8192047736,-0.3929377901 H,0,0.5378755499,-0.9462450322,-0.3722598303 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5076 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.089 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0943 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4115 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3926 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3977 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.4096 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3906 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0776 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3831 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0815 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.387 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.9252 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0821 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3695 calculate D2E/DX2 analytically ! ! R17 R(12,19) 1.0077 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5134 calculate D2E/DX2 analytically ! ! R19 R(13,18) 1.2261 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0911 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0895 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0912 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 110.575 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 111.7405 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.8501 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 107.5323 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 107.3242 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 107.601 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6642 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 119.713 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.6228 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.9276 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 117.5037 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 122.5666 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.5978 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.4724 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 119.9296 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.1754 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 119.7818 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 121.0427 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.0192 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.6805 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.3002 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.6569 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.133 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 120.21 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 129.757 calculate D2E/DX2 analytically ! ! A26 A(3,12,19) 115.2815 calculate D2E/DX2 analytically ! ! A27 A(13,12,19) 114.9517 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 114.8642 calculate D2E/DX2 analytically ! ! A29 A(12,13,18) 123.8107 calculate D2E/DX2 analytically ! ! A30 A(14,13,18) 121.325 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 108.5792 calculate D2E/DX2 analytically ! ! A32 A(13,14,16) 113.8168 calculate D2E/DX2 analytically ! ! A33 A(13,14,17) 108.5713 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 109.0094 calculate D2E/DX2 analytically ! ! A35 A(15,14,17) 107.6764 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 109.014 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) -179.0632 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,7) 0.8755 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -59.3211 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,7) 120.6176 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 61.3853 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,7) -118.6761 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 179.9056 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) -0.5983 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -0.0337 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,12) 179.4624 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) -179.8258 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 0.046 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.1148 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.9865 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.0863 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) -179.9304 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,5) -179.556 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) 0.5999 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,13) 173.3174 calculate D2E/DX2 analytically ! ! D20 D(2,3,12,19) -5.4693 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,13) -7.2008 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,19) 174.0125 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1251 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,10) -179.9801 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 179.9685 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,10) -0.1367 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) -0.0439 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,9) 179.9775 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,7) -179.9374 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,9) 0.084 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) -0.0773 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) -179.9476 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) 179.9014 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) 0.0311 calculate D2E/DX2 analytically ! ! D35 D(3,12,13,14) -179.6055 calculate D2E/DX2 analytically ! ! D36 D(3,12,13,18) 0.3006 calculate D2E/DX2 analytically ! ! D37 D(19,12,13,14) -0.8156 calculate D2E/DX2 analytically ! ! D38 D(19,12,13,18) 179.0906 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) -122.1532 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) -0.5529 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,17) 121.0476 calculate D2E/DX2 analytically ! ! D42 D(18,13,14,15) 57.9381 calculate D2E/DX2 analytically ! ! D43 D(18,13,14,16) 179.5384 calculate D2E/DX2 analytically ! ! D44 D(18,13,14,17) -58.8611 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 0.057770 -0.042423 0.016415 2 6 0 0.036522 -0.022286 1.523709 3 6 0 1.227210 -0.028555 2.281658 4 6 0 1.165198 -0.007328 3.677853 5 6 0 -0.061884 0.021825 4.331538 6 6 0 -1.224797 0.026988 3.582736 7 6 0 -1.182457 0.004504 2.196547 8 1 0 -2.100406 0.009721 1.623629 9 35 0 -2.931468 0.066562 4.472681 10 1 0 -0.094470 0.038337 5.412407 11 1 0 2.078806 -0.011147 4.249249 12 7 0 2.447296 -0.067543 1.576867 13 6 0 3.731064 0.040522 2.041545 14 6 0 4.802470 -0.039427 0.975657 15 1 0 5.473002 -0.865410 1.217994 16 1 0 4.411630 -0.183289 -0.031084 17 1 0 5.387883 0.881134 1.001588 18 8 0 4.018179 0.192581 3.223825 19 1 0 2.364248 -0.174777 0.578341 20 1 0 -0.955798 -0.017152 -0.380989 21 1 0 0.593924 0.819205 -0.392938 22 1 0 0.537876 -0.946245 -0.372260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507578 0.000000 3 C 2.549335 1.411476 0.000000 4 C 3.825409 2.431969 1.397733 0.000000 5 C 4.317259 2.809899 2.422047 1.390642 0.000000 6 C 3.790572 2.415149 2.776369 2.392133 1.383148 7 C 2.508653 1.392601 2.411396 2.775949 2.411258 8 H 2.691390 2.139502 3.392271 3.858018 3.389468 9 Br 5.367097 4.184889 4.701515 4.173714 2.873402 10 H 5.398744 3.891376 3.398957 2.144185 1.081487 11 H 4.690676 3.405821 2.144045 1.077584 2.142525 12 N 2.854028 2.411785 1.409560 2.462020 3.727221 13 C 4.195368 3.731184 2.516288 3.043593 4.430674 14 C 4.840695 4.797387 3.806342 4.531296 5.909960 15 H 5.607658 5.509957 4.456282 5.034320 6.412199 16 H 4.356397 4.645953 3.938686 4.932190 6.251949 17 H 5.498511 5.452141 4.447168 5.077679 6.444139 18 O 5.101719 4.334761 2.953995 2.895791 4.231205 19 H 2.377629 2.516999 2.053174 3.327572 4.473394 20 H 1.088986 2.147696 3.443159 4.579620 4.796719 21 H 1.094273 2.166181 2.876319 4.192952 4.835966 22 H 1.094743 2.167892 2.891473 4.204583 4.839688 6 7 8 9 10 6 C 0.000000 7 C 1.387017 0.000000 8 H 2.145947 1.082079 0.000000 9 Br 1.925174 2.871180 2.968332 0.000000 10 H 2.150690 3.395087 4.287125 2.988719 0.000000 11 H 3.370383 3.853526 4.935598 5.015856 2.465464 12 N 4.185297 3.682974 4.548599 6.110223 4.602516 13 C 5.189991 4.916096 5.846507 7.092280 5.098767 14 C 6.567284 6.108343 6.933397 8.488475 6.608390 15 H 7.158832 6.783026 7.634586 9.060721 7.028983 16 H 6.698748 6.024236 6.721752 8.617855 7.070054 17 H 7.149784 6.735411 7.564441 9.051167 7.086736 18 O 5.257854 5.304459 6.327018 7.062090 4.661284 19 H 4.684905 3.902543 4.589096 6.577898 5.427606 20 H 3.973087 2.587573 2.308537 5.241030 5.857338 21 H 4.443122 3.244179 3.461390 6.055503 5.897938 22 H 4.438038 3.234538 3.443541 6.044467 5.901833 11 12 13 14 15 11 H 0.000000 12 N 2.698256 0.000000 13 C 2.758003 1.369548 0.000000 14 C 4.258585 2.430862 1.513414 0.000000 15 H 4.630209 3.149647 2.129154 1.091140 0.000000 16 H 4.877802 2.541164 2.192955 1.089486 1.775386 17 H 4.721594 3.142926 2.129129 1.091244 1.761957 18 O 2.203217 2.290809 1.226109 2.392321 2.694292 19 H 3.685622 1.007696 2.013828 2.474087 3.248150 20 H 5.536060 3.926422 5.276236 5.915965 6.678754 21 H 4.944113 2.846303 4.046566 4.508011 5.407256 22 H 4.960566 2.866549 4.122695 4.563548 5.185645 16 17 18 19 20 16 H 0.000000 17 H 1.775522 0.000000 18 O 3.300078 2.699727 0.000000 19 H 2.136176 3.230550 3.141500 0.000000 20 H 5.381387 6.554443 6.146472 3.459460 0.000000 21 H 3.963686 4.993053 5.019875 2.250651 1.761044 22 H 3.962888 5.361841 5.132374 2.198736 1.759077 21 22 21 H 0.000000 22 H 1.766460 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] 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 1.050514 2.681932 0.036543 2 6 0 0.442557 1.302770 0.003524 3 6 0 1.243034 0.140971 -0.038007 4 6 0 0.640896 -1.120108 -0.065719 5 6 0 -0.744168 -1.243648 -0.050972 6 6 0 -1.522635 -0.101066 -0.011067 7 6 0 -0.942505 1.158528 0.015175 8 1 0 -1.564083 2.043691 0.047173 9 35 0 -3.441525 -0.255170 0.009151 10 1 0 -1.196118 -2.225939 -0.072456 11 1 0 1.259061 -2.002224 -0.096235 12 7 0 2.641673 0.314607 -0.060726 13 6 0 3.641470 -0.617740 0.021710 14 6 0 5.044447 -0.052414 -0.028119 15 1 0 5.573204 -0.507878 -0.866900 16 1 0 5.078554 1.031426 -0.133511 17 1 0 5.566620 -0.337262 0.886764 18 8 0 3.443300 -1.822889 0.129826 19 1 0 2.955684 1.269473 -0.131994 20 1 0 0.272260 3.442226 0.083057 21 1 0 1.697641 2.818861 0.908272 22 1 0 1.650780 2.884081 -0.856362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8800003 0.2700914 0.2369693 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 907.1855580790 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.60D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 9.68D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385169/Gau-268230.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10932843. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1528. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 531 182. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 958 255. Error on total polarization charges = 0.01955 SCF Done: E(RB3LYP) = -3053.27953564 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 408 NBasis= 410 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 408 NOA= 57 NOB= 57 NVA= 351 NVB= 351 **** Warning!!: The largest alpha MO coefficient is 0.14999494D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3591233902. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.90D-14 1.45D-09 XBig12= 2.35D+02 1.06D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.90D-14 1.45D-09 XBig12= 4.00D+01 1.22D+00. 66 vectors produced by pass 2 Test12= 2.90D-14 1.45D-09 XBig12= 5.27D-01 1.23D-01. 66 vectors produced by pass 3 Test12= 2.90D-14 1.45D-09 XBig12= 8.98D-03 1.41D-02. 66 vectors produced by pass 4 Test12= 2.90D-14 1.45D-09 XBig12= 3.85D-05 5.66D-04. 58 vectors produced by pass 5 Test12= 2.90D-14 1.45D-09 XBig12= 6.96D-08 3.44D-05. 23 vectors produced by pass 6 Test12= 2.90D-14 1.45D-09 XBig12= 1.36D-10 1.06D-06. 3 vectors produced by pass 7 Test12= 2.90D-14 1.45D-09 XBig12= 2.43D-13 4.82D-08. 1 vectors produced by pass 8 Test12= 2.90D-14 1.45D-09 XBig12= 3.26D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 415 with 69 vectors. Isotropic polarizability for W= 0.000000 199.69 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82436 -62.47857 -56.29835 -56.29454 -56.29446 Alpha occ. eigenvalues -- -19.10758 -14.36668 -10.29329 -10.23440 -10.23409 Alpha occ. eigenvalues -- -10.20233 -10.19051 -10.19001 -10.18436 -10.17870 Alpha occ. eigenvalues -- -10.17866 -8.69701 -6.52783 -6.51569 -6.51545 Alpha occ. eigenvalues -- -2.63825 -2.63468 -2.63456 -2.62485 -2.62482 Alpha occ. eigenvalues -- -1.05839 -0.96023 -0.88270 -0.81817 -0.78849 Alpha occ. eigenvalues -- -0.76311 -0.72666 -0.70503 -0.64777 -0.60748 Alpha occ. eigenvalues -- -0.58515 -0.55368 -0.50142 -0.48141 -0.47420 Alpha occ. eigenvalues -- -0.46757 -0.45024 -0.43935 -0.43110 -0.42633 Alpha occ. eigenvalues -- -0.40885 -0.40474 -0.39966 -0.38140 -0.36948 Alpha occ. eigenvalues -- -0.36752 -0.34058 -0.30071 -0.30045 -0.27624 Alpha occ. eigenvalues -- -0.26856 -0.23363 Alpha virt. eigenvalues -- -0.03923 -0.02891 -0.02020 -0.00403 0.00642 Alpha virt. eigenvalues -- 0.01642 0.01901 0.03321 0.03892 0.04191 Alpha virt. eigenvalues -- 0.04489 0.04963 0.05261 0.06010 0.06435 Alpha virt. eigenvalues -- 0.06906 0.07529 0.07779 0.08455 0.08670 Alpha virt. eigenvalues -- 0.10091 0.10579 0.11130 0.11573 0.11794 Alpha virt. eigenvalues -- 0.12069 0.12778 0.13255 0.14816 0.15085 Alpha virt. eigenvalues -- 0.15568 0.15885 0.15958 0.16802 0.17051 Alpha virt. eigenvalues -- 0.17246 0.17785 0.18780 0.19372 0.19755 Alpha virt. eigenvalues -- 0.19872 0.20596 0.20829 0.21498 0.21948 Alpha virt. eigenvalues -- 0.22625 0.23527 0.23738 0.24508 0.24983 Alpha virt. eigenvalues -- 0.25195 0.25538 0.26289 0.26675 0.27708 Alpha virt. eigenvalues -- 0.27934 0.28291 0.28560 0.29084 0.29260 Alpha virt. eigenvalues -- 0.29784 0.31716 0.32595 0.33080 0.33798 Alpha virt. eigenvalues -- 0.34196 0.35128 0.35759 0.36518 0.38651 Alpha virt. eigenvalues -- 0.39878 0.41270 0.41589 0.43442 0.43650 Alpha virt. eigenvalues -- 0.44028 0.44162 0.46112 0.46940 0.47738 Alpha virt. eigenvalues -- 0.48788 0.49888 0.51143 0.51489 0.52567 Alpha virt. eigenvalues -- 0.53446 0.53722 0.54683 0.55296 0.56577 Alpha virt. eigenvalues -- 0.57219 0.58238 0.58892 0.59135 0.61032 Alpha virt. eigenvalues -- 0.61109 0.61507 0.61874 0.62734 0.62816 Alpha virt. eigenvalues -- 0.63786 0.64603 0.65734 0.66474 0.67671 Alpha virt. eigenvalues -- 0.68280 0.68982 0.69923 0.70416 0.70967 Alpha virt. eigenvalues -- 0.71656 0.72853 0.73839 0.75075 0.76695 Alpha virt. eigenvalues -- 0.77097 0.77891 0.78516 0.80027 0.80500 Alpha virt. eigenvalues -- 0.81645 0.82419 0.84154 0.84581 0.85599 Alpha virt. eigenvalues -- 0.86575 0.86656 0.87243 0.89378 0.90728 Alpha virt. eigenvalues -- 0.92418 0.93368 0.94453 0.95007 0.97891 Alpha virt. eigenvalues -- 1.02405 1.02778 1.03403 1.04653 1.07299 Alpha virt. eigenvalues -- 1.07668 1.10188 1.10574 1.11293 1.13254 Alpha virt. eigenvalues -- 1.14681 1.15512 1.16655 1.17176 1.17917 Alpha virt. eigenvalues -- 1.19111 1.21749 1.23516 1.24635 1.26415 Alpha virt. eigenvalues -- 1.27857 1.28709 1.29612 1.29935 1.30465 Alpha virt. eigenvalues -- 1.31743 1.33293 1.33911 1.36558 1.37634 Alpha virt. eigenvalues -- 1.38474 1.42354 1.43616 1.44933 1.46694 Alpha virt. eigenvalues -- 1.47624 1.50673 1.53297 1.54962 1.56166 Alpha virt. eigenvalues -- 1.58918 1.61335 1.62656 1.63947 1.70011 Alpha virt. eigenvalues -- 1.71049 1.73883 1.74119 1.75480 1.76171 Alpha virt. eigenvalues -- 1.77659 1.80017 1.80813 1.82056 1.82892 Alpha virt. eigenvalues -- 1.84894 1.86386 1.89063 1.89705 1.91490 Alpha virt. eigenvalues -- 1.95497 1.96607 1.98941 2.00207 2.00739 Alpha virt. eigenvalues -- 2.01810 2.07457 2.08553 2.14457 2.16425 Alpha virt. eigenvalues -- 2.18061 2.18656 2.21653 2.25428 2.26227 Alpha virt. eigenvalues -- 2.28246 2.30432 2.30788 2.33339 2.33721 Alpha virt. eigenvalues -- 2.34830 2.35108 2.38343 2.41028 2.43360 Alpha virt. eigenvalues -- 2.48440 2.51493 2.54983 2.60369 2.62730 Alpha virt. eigenvalues -- 2.63916 2.64797 2.65741 2.66078 2.69362 Alpha virt. eigenvalues -- 2.74255 2.76755 2.78539 2.79816 2.80904 Alpha virt. eigenvalues -- 2.82213 2.84309 2.85415 2.87736 2.90141 Alpha virt. eigenvalues -- 2.90914 2.92157 2.97375 3.00507 3.06373 Alpha virt. eigenvalues -- 3.09163 3.10146 3.12580 3.14791 3.16031 Alpha virt. eigenvalues -- 3.17928 3.19172 3.21761 3.22960 3.23189 Alpha virt. eigenvalues -- 3.27060 3.27390 3.28322 3.30574 3.33872 Alpha virt. eigenvalues -- 3.34736 3.35586 3.36871 3.39457 3.43617 Alpha virt. eigenvalues -- 3.45053 3.46227 3.46857 3.48615 3.48881 Alpha virt. eigenvalues -- 3.50093 3.51698 3.52279 3.53973 3.56601 Alpha virt. eigenvalues -- 3.57966 3.58777 3.59570 3.61620 3.62970 Alpha virt. eigenvalues -- 3.63821 3.65488 3.69450 3.71944 3.72269 Alpha virt. eigenvalues -- 3.75436 3.78279 3.79435 3.84733 3.87664 Alpha virt. eigenvalues -- 3.89078 3.89767 3.93287 3.94264 3.96924 Alpha virt. eigenvalues -- 4.01216 4.04848 4.07215 4.18860 4.20426 Alpha virt. eigenvalues -- 4.20832 4.20907 4.28371 4.36256 4.36457 Alpha virt. eigenvalues -- 4.39212 4.57498 4.58498 4.74326 4.84860 Alpha virt. eigenvalues -- 4.98042 5.05236 5.07537 5.08776 5.12647 Alpha virt. eigenvalues -- 5.27883 5.33362 5.43554 5.56653 5.74005 Alpha virt. eigenvalues -- 6.10661 6.19041 6.23884 6.24201 6.40437 Alpha virt. eigenvalues -- 6.42241 6.82373 6.90850 6.97946 7.05475 Alpha virt. eigenvalues -- 7.23748 7.29160 7.55997 7.68887 7.86600 Alpha virt. eigenvalues -- 23.64450 23.92990 23.96939 24.01970 24.06624 Alpha virt. eigenvalues -- 24.08878 24.12537 24.17044 24.24260 35.70860 Alpha virt. eigenvalues -- 48.11090 50.04214 289.76838 289.89945 290.09539 Alpha virt. eigenvalues -- 1020.95021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.985086 -0.244115 -0.445847 0.049660 0.157374 -0.211880 2 C -0.244115 5.647246 0.634378 -0.215836 0.054059 -0.169358 3 C -0.445847 0.634378 7.605376 0.133708 -1.481421 0.240502 4 C 0.049660 -0.215836 0.133708 5.808767 -0.175947 -0.250729 5 C 0.157374 0.054059 -1.481421 -0.175947 8.143483 0.228037 6 C -0.211880 -0.169358 0.240502 -0.250729 0.228037 5.778045 7 C 0.046083 0.253414 -0.394147 0.253725 -0.986918 0.347098 8 H 0.026551 -0.019609 -0.011252 -0.002865 0.013929 -0.075298 9 Br -0.008702 0.015936 0.004488 0.015227 0.081610 -0.059724 10 H 0.000730 0.005476 0.019384 0.000531 0.423921 -0.099377 11 H 0.001691 0.016596 -0.122106 0.431702 0.006064 0.012530 12 N 0.047755 -0.117671 -0.046704 0.002420 0.064498 -0.031102 13 C -0.002449 -0.048559 -0.065055 -0.018189 -0.040876 -0.002580 14 C -0.007845 0.008086 -0.129609 0.013373 -0.003912 -0.004289 15 H -0.000695 0.000320 -0.008174 0.002521 0.000378 0.000155 16 H 0.003919 -0.007416 0.026280 -0.001334 0.000521 -0.000326 17 H -0.001097 0.001605 -0.005276 -0.000961 -0.000457 0.000070 18 O -0.003746 0.019932 -0.251732 0.073402 0.049460 0.003407 19 H -0.020707 0.020609 -0.054767 0.004145 -0.005853 0.004366 20 H 0.423501 -0.086887 0.010855 -0.005514 0.004009 0.027111 21 H 0.402967 -0.021941 -0.010232 0.006007 0.003208 -0.004958 22 H 0.378907 -0.021266 -0.008276 0.003356 -0.001730 -0.002452 7 8 9 10 11 12 1 C 0.046083 0.026551 -0.008702 0.000730 0.001691 0.047755 2 C 0.253414 -0.019609 0.015936 0.005476 0.016596 -0.117671 3 C -0.394147 -0.011252 0.004488 0.019384 -0.122106 -0.046704 4 C 0.253725 -0.002865 0.015227 0.000531 0.431702 0.002420 5 C -0.986918 0.013929 0.081610 0.423921 0.006064 0.064498 6 C 0.347098 -0.075298 -0.059724 -0.099377 0.012530 -0.031102 7 C 6.247612 0.408920 0.073302 -0.008006 0.011771 0.033285 8 H 0.408920 0.536354 -0.006214 -0.000046 0.000043 -0.000831 9 Br 0.073302 -0.006214 34.966548 -0.007408 -0.000305 -0.000665 10 H -0.008006 -0.000046 -0.007408 0.537923 -0.005090 -0.000644 11 H 0.011771 0.000043 -0.000305 -0.005090 0.512166 -0.005513 12 N 0.033285 -0.000831 -0.000665 -0.000644 -0.005513 6.650741 13 C 0.012400 -0.000625 -0.000213 0.001300 -0.001759 0.427465 14 C 0.022798 -0.000071 -0.000073 0.000091 -0.001095 -0.071632 15 H -0.000248 0.000000 0.000000 0.000000 -0.000019 0.000727 16 H -0.000725 0.000000 -0.000002 -0.000000 0.000030 -0.004003 17 H 0.000051 0.000000 0.000000 0.000000 0.000015 0.001924 18 O 0.009992 -0.000006 0.000084 0.000050 -0.009234 -0.002290 19 H 0.005422 -0.000083 -0.000043 0.000016 -0.000160 0.374364 20 H -0.004953 0.005128 0.000200 -0.000001 0.000019 0.000385 21 H -0.015680 0.000077 -0.000014 -0.000003 -0.000010 0.004747 22 H 0.007477 0.000221 -0.000002 -0.000004 0.000003 -0.002273 13 14 15 16 17 18 1 C -0.002449 -0.007845 -0.000695 0.003919 -0.001097 -0.003746 2 C -0.048559 0.008086 0.000320 -0.007416 0.001605 0.019932 3 C -0.065055 -0.129609 -0.008174 0.026280 -0.005276 -0.251732 4 C -0.018189 0.013373 0.002521 -0.001334 -0.000961 0.073402 5 C -0.040876 -0.003912 0.000378 0.000521 -0.000457 0.049460 6 C -0.002580 -0.004289 0.000155 -0.000326 0.000070 0.003407 7 C 0.012400 0.022798 -0.000248 -0.000725 0.000051 0.009992 8 H -0.000625 -0.000071 0.000000 0.000000 0.000000 -0.000006 9 Br -0.000213 -0.000073 0.000000 -0.000002 0.000000 0.000084 10 H 0.001300 0.000091 0.000000 -0.000000 0.000000 0.000050 11 H -0.001759 -0.001095 -0.000019 0.000030 0.000015 -0.009234 12 N 0.427465 -0.071632 0.000727 -0.004003 0.001924 -0.002290 13 C 4.967282 -0.141529 -0.013742 -0.063748 -0.042941 0.380862 14 C -0.141529 5.684004 0.391830 0.409066 0.419804 0.001483 15 H -0.013742 0.391830 0.522931 -0.024163 -0.026302 0.000103 16 H -0.063748 0.409066 -0.024163 0.534237 -0.024120 0.005536 17 H -0.042941 0.419804 -0.026302 -0.024120 0.521845 -0.000096 18 O 0.380862 0.001483 0.000103 0.005536 -0.000096 8.289714 19 H -0.034884 0.032565 -0.000791 0.006725 -0.000483 0.006416 20 H -0.000325 0.000608 0.000000 -0.000010 0.000000 0.000014 21 H 0.003499 -0.003597 0.000009 0.000066 -0.000028 -0.000114 22 H 0.002393 0.001858 -0.000021 0.000021 0.000013 -0.000026 19 20 21 22 1 C -0.020707 0.423501 0.402967 0.378907 2 C 0.020609 -0.086887 -0.021941 -0.021266 3 C -0.054767 0.010855 -0.010232 -0.008276 4 C 0.004145 -0.005514 0.006007 0.003356 5 C -0.005853 0.004009 0.003208 -0.001730 6 C 0.004366 0.027111 -0.004958 -0.002452 7 C 0.005422 -0.004953 -0.015680 0.007477 8 H -0.000083 0.005128 0.000077 0.000221 9 Br -0.000043 0.000200 -0.000014 -0.000002 10 H 0.000016 -0.000001 -0.000003 -0.000004 11 H -0.000160 0.000019 -0.000010 0.000003 12 N 0.374364 0.000385 0.004747 -0.002273 13 C -0.034884 -0.000325 0.003499 0.002393 14 C 0.032565 0.000608 -0.003597 0.001858 15 H -0.000791 0.000000 0.000009 -0.000021 16 H 0.006725 -0.000010 0.000066 0.000021 17 H -0.000483 0.000000 -0.000028 0.000013 18 O 0.006416 0.000014 -0.000114 -0.000026 19 H 0.412504 -0.000144 -0.001844 0.002992 20 H -0.000144 0.523231 -0.019065 -0.019842 21 H -0.001844 -0.019065 0.538926 -0.040549 22 H 0.002992 -0.019842 -0.040549 0.542705 Mulliken charges: 1 1 C -0.577142 2 C 0.275003 3 C 0.359627 4 C -0.127168 5 C -0.533436 6 C 0.270752 7 C -0.322674 8 H 0.125677 9 Br -0.074032 10 H 0.131155 11 H 0.152661 12 N -0.324983 13 C 0.682274 14 C -0.621910 15 H 0.155183 16 H 0.139448 17 H 0.156434 18 O -0.573212 19 H 0.249636 20 H 0.141681 21 H 0.158530 22 H 0.156496 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.120435 2 C 0.275003 3 C 0.359627 4 C 0.025493 5 C -0.402280 6 C 0.270752 7 C -0.196996 9 Br -0.074032 12 N -0.075347 13 C 0.682274 14 C -0.170846 18 O -0.573212 APT charges: 1 1 C 0.049917 2 C 0.007002 3 C 0.577462 4 C -0.147748 5 C -0.163167 6 C 0.466169 7 C -0.164637 8 H 0.073468 9 Br -0.380916 10 H 0.078529 11 H 0.135119 12 N -1.240838 13 C 1.613203 14 C -0.102719 15 H 0.017754 16 H 0.000815 17 H 0.019747 18 O -1.074151 19 H 0.259818 20 H 0.009734 21 H -0.014697 22 H -0.019862 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025092 2 C 0.007002 3 C 0.577462 4 C -0.012629 5 C -0.084638 6 C 0.466169 7 C -0.091169 9 Br -0.380916 12 N -0.981020 13 C 1.613203 14 C -0.064403 18 O -1.074151 Electronic spatial extent (au): = 4106.0495 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3463 Y= 5.7583 Z= -0.4306 Tot= 6.6740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.3536 YY= -81.8643 ZZ= -86.5511 XY= 16.0055 XZ= -1.5210 YZ= 0.7785 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2360 YY= 0.7254 ZZ= -3.9614 XY= 16.0055 XZ= -1.5210 YZ= 0.7785 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9644 YYY= 19.0337 ZZZ= 0.8703 XYY= -51.0612 XXY= 53.0326 XXZ= -4.7763 XZZ= -23.7473 YZZ= -2.3673 YYZ= -1.9180 XYZ= 1.8351 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3548.5828 YYYY= -801.3220 ZZZZ= -113.2056 XXXY= 195.7010 XXXZ= -18.8965 YYYX= 93.6649 YYYZ= 3.3140 ZZZX= 0.4980 ZZZY= -0.6629 XXYY= -867.0045 XXZZ= -666.2490 YYZZ= -160.7310 XXYZ= 7.9595 YYXZ= -7.7984 ZZXY= 5.2912 N-N= 9.071855580790D+02 E-N=-9.082895838085D+03 KE= 3.048435122492D+03 Exact polarizability: 283.244 -2.399 198.272 -0.047 -0.143 117.555 Approx polarizability: 289.096 -3.568 234.027 -0.276 -0.331 136.803 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.1945 -3.8940 -0.0099 -0.0092 -0.0054 3.9205 Low frequencies --- 21.7483 38.4319 68.1487 Diagonal vibrational polarizability: 45.7150320 16.7652355 856.2361118 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 -- 20.5858 38.3014 68.0797 Red. masses -- 4.5892 1.7854 1.7810 Frc consts -- 0.0011 0.0015 0.0049 IR Inten -- 11.5873 5.9190 0.4825 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.12 0.00 -0.00 -0.04 -0.00 0.00 -0.05 2 6 0.00 -0.00 0.01 0.00 -0.00 -0.04 -0.00 0.00 -0.06 3 6 -0.00 0.00 -0.12 0.00 -0.00 -0.05 0.00 0.00 -0.06 4 6 -0.00 0.00 -0.22 -0.00 -0.00 -0.06 0.00 0.01 -0.10 5 6 0.00 0.00 -0.18 -0.00 0.00 -0.04 0.00 0.00 -0.10 6 6 0.00 -0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.06 7 6 0.00 -0.00 0.05 0.00 -0.00 -0.02 0.00 0.00 -0.05 8 1 0.00 -0.01 0.15 0.00 -0.00 -0.01 -0.00 0.00 -0.03 9 35 0.00 -0.00 0.03 0.00 0.00 0.03 0.00 -0.00 0.04 10 1 -0.00 0.00 -0.25 -0.00 0.00 -0.04 0.00 0.00 -0.12 11 1 -0.00 0.01 -0.32 -0.00 -0.00 -0.07 0.00 0.01 -0.12 12 7 0.00 -0.00 -0.18 0.00 -0.00 -0.03 0.00 0.00 0.01 13 6 -0.01 0.01 0.05 -0.00 -0.00 -0.01 -0.00 -0.00 0.05 14 6 -0.00 -0.02 -0.06 -0.00 0.01 0.19 -0.00 -0.01 0.13 15 1 0.02 -0.27 0.09 0.27 -0.30 0.53 -0.14 0.40 -0.18 16 1 0.01 -0.05 -0.38 0.00 -0.03 -0.20 0.01 0.04 0.65 17 1 -0.04 0.25 0.04 -0.27 0.38 0.47 0.13 -0.48 -0.10 18 8 -0.02 0.03 0.34 -0.00 -0.01 -0.10 -0.01 -0.00 -0.00 19 1 0.01 -0.02 -0.35 0.00 0.00 0.03 0.01 0.01 0.08 20 1 0.01 -0.01 0.27 0.00 -0.00 -0.05 -0.00 0.01 -0.09 21 1 0.08 -0.11 0.07 -0.01 0.00 -0.03 -0.04 0.02 -0.03 22 1 -0.07 0.10 0.09 0.01 -0.01 -0.04 0.03 -0.01 -0.03 4 5 6 A A A Frequencies -- 122.0167 149.7753 185.0429 Red. masses -- 6.0597 3.1513 1.6001 Frc consts -- 0.0532 0.0417 0.0323 IR Inten -- 5.9985 0.1802 1.4487 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.17 0.01 -0.01 -0.01 0.04 0.01 -0.00 0.12 2 6 -0.00 -0.16 -0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.05 3 6 -0.01 -0.16 -0.02 -0.00 -0.01 0.07 -0.00 0.00 -0.06 4 6 -0.03 -0.16 -0.01 0.00 -0.01 -0.02 -0.00 0.00 0.03 5 6 -0.04 -0.13 0.01 -0.00 -0.01 -0.14 -0.00 0.00 0.10 6 6 -0.02 -0.11 0.01 -0.00 -0.01 -0.17 0.00 0.01 0.01 7 6 0.01 -0.13 0.01 -0.01 -0.01 -0.18 0.00 0.01 -0.07 8 1 0.02 -0.11 0.03 -0.01 -0.01 -0.23 0.00 0.01 -0.10 9 35 -0.05 0.11 -0.00 -0.01 0.01 0.04 0.00 -0.00 -0.00 10 1 -0.06 -0.12 0.01 0.00 -0.01 -0.16 -0.00 0.00 0.19 11 1 -0.04 -0.17 -0.02 0.00 -0.01 0.04 -0.01 -0.00 0.07 12 7 -0.03 -0.08 -0.06 0.00 0.00 0.24 -0.00 -0.00 -0.11 13 6 0.10 0.06 -0.00 0.01 -0.00 0.05 -0.01 0.00 -0.03 14 6 0.01 0.30 0.03 0.00 0.01 -0.13 -0.00 0.00 0.03 15 1 0.07 0.48 -0.03 -0.02 -0.19 -0.03 0.01 0.05 0.01 16 1 -0.18 0.31 0.15 -0.02 -0.01 -0.41 0.00 0.01 0.09 17 1 0.08 0.28 -0.01 0.05 0.26 -0.07 -0.03 -0.06 0.02 18 8 0.27 0.03 0.02 0.04 -0.01 0.01 -0.01 0.01 0.01 19 1 -0.12 -0.05 -0.06 -0.01 0.00 0.24 -0.00 -0.00 -0.12 20 1 0.02 -0.16 0.05 -0.02 -0.00 -0.30 0.01 0.02 -0.32 21 1 0.04 -0.19 -0.00 -0.31 0.06 0.25 -0.42 0.03 0.44 22 1 -0.01 -0.15 -0.00 0.30 -0.09 0.23 0.47 -0.06 0.41 7 8 9 A A A Frequencies -- 192.6196 209.6947 240.0318 Red. masses -- 1.7798 4.9173 6.2966 Frc consts -- 0.0389 0.1274 0.2137 IR Inten -- 1.4149 0.6658 2.5899 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.12 0.31 -0.05 -0.02 0.14 -0.10 -0.01 2 6 0.00 0.00 -0.07 0.07 0.05 0.01 -0.03 -0.01 0.01 3 6 -0.00 0.00 -0.02 -0.00 -0.01 0.01 -0.13 -0.06 0.02 4 6 -0.00 0.00 0.07 -0.08 0.04 -0.01 -0.09 -0.07 0.01 5 6 -0.00 0.00 0.06 -0.09 0.16 -0.02 -0.07 -0.01 -0.01 6 6 -0.00 0.01 -0.10 -0.05 0.20 0.00 0.03 0.04 -0.01 7 6 -0.00 0.01 -0.17 0.04 0.18 0.02 -0.01 0.05 -0.00 8 1 0.00 0.01 -0.23 0.11 0.23 0.02 -0.03 0.04 -0.00 9 35 -0.00 -0.00 0.01 -0.08 -0.08 -0.00 0.17 -0.00 -0.00 10 1 -0.00 0.00 0.17 -0.16 0.20 -0.04 -0.15 0.02 -0.02 11 1 -0.00 -0.00 0.16 -0.15 -0.01 -0.02 -0.08 -0.06 0.01 12 7 0.00 -0.00 -0.02 0.01 -0.06 0.01 -0.18 -0.03 0.03 13 6 0.00 -0.00 -0.01 0.05 -0.03 0.01 -0.19 0.01 0.01 14 6 0.00 -0.00 0.01 0.01 0.09 -0.01 -0.27 0.17 -0.02 15 1 0.01 0.02 0.01 0.04 0.14 -0.01 -0.21 0.25 -0.03 16 1 0.00 0.00 0.04 -0.08 0.09 -0.00 -0.43 0.17 -0.02 17 1 -0.01 -0.02 0.01 0.04 0.13 -0.01 -0.20 0.26 -0.02 18 8 -0.00 -0.00 -0.01 0.13 -0.04 0.01 -0.16 0.01 -0.00 19 1 0.00 -0.00 -0.06 0.01 -0.07 0.01 -0.20 -0.02 0.03 20 1 0.02 -0.02 0.66 0.46 0.11 -0.02 0.25 0.01 0.01 21 1 0.33 -0.28 -0.07 0.35 -0.15 -0.03 0.19 -0.18 -0.03 22 1 -0.32 0.28 -0.04 0.33 -0.18 -0.03 0.15 -0.18 -0.03 10 11 12 A A A Frequencies -- 295.4583 351.5858 392.5444 Red. masses -- 5.2818 5.4228 4.2929 Frc consts -- 0.2717 0.3949 0.3897 IR Inten -- 12.0380 0.0409 15.5697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.18 0.01 0.01 -0.01 0.02 -0.09 -0.11 -0.00 2 6 -0.03 0.08 -0.00 -0.01 0.01 -0.21 -0.08 -0.08 -0.01 3 6 -0.06 0.03 -0.01 -0.00 0.01 -0.23 -0.07 -0.09 -0.01 4 6 -0.08 0.06 -0.01 0.01 0.01 -0.28 -0.17 -0.06 -0.02 5 6 -0.07 0.07 0.00 0.01 -0.01 0.20 -0.19 0.07 0.01 6 6 -0.03 0.09 0.00 0.01 -0.02 0.31 -0.11 0.11 0.02 7 6 -0.03 0.08 0.00 -0.00 -0.00 -0.02 -0.08 0.07 0.00 8 1 -0.04 0.08 0.01 -0.01 -0.01 -0.05 -0.00 0.12 0.00 9 35 0.06 -0.01 -0.00 -0.00 0.00 -0.02 0.07 -0.01 -0.00 10 1 -0.10 0.09 0.00 0.02 -0.02 0.36 -0.29 0.12 0.02 11 1 -0.07 0.06 -0.01 0.01 0.02 -0.40 -0.27 -0.13 -0.02 12 7 -0.03 -0.19 -0.03 0.00 0.01 0.24 -0.02 0.04 0.02 13 6 0.03 -0.18 0.00 -0.01 -0.01 0.10 0.08 0.12 0.00 14 6 -0.06 0.05 0.00 -0.02 0.01 -0.04 0.20 -0.12 0.01 15 1 0.02 0.17 -0.01 -0.12 -0.08 -0.06 0.08 -0.30 0.03 16 1 -0.25 0.06 0.02 -0.05 -0.00 -0.19 0.50 -0.13 -0.01 17 1 -0.00 0.14 -0.01 0.11 0.13 -0.08 0.11 -0.28 0.02 18 8 0.24 -0.21 0.03 0.01 -0.02 -0.02 0.07 0.13 -0.01 19 1 0.05 -0.21 -0.03 0.02 0.01 0.28 -0.13 0.07 0.01 20 1 -0.39 0.03 0.00 0.03 -0.00 0.23 -0.10 -0.12 0.00 21 1 -0.27 0.31 0.02 0.02 -0.22 0.06 -0.10 -0.11 0.00 22 1 -0.26 0.30 0.02 0.01 0.19 0.07 -0.09 -0.09 0.00 13 14 15 A A A Frequencies -- 451.0218 457.6976 540.0156 Red. masses -- 2.9558 3.5683 4.7282 Frc consts -- 0.3543 0.4404 0.8124 IR Inten -- 7.4641 7.2364 1.5020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 0.13 -0.02 -0.00 0.12 0.31 0.01 2 6 0.02 -0.01 0.25 -0.17 0.11 0.03 0.15 0.13 -0.01 3 6 0.01 -0.01 0.15 -0.12 0.14 0.02 -0.09 -0.07 0.01 4 6 -0.00 -0.00 -0.19 0.02 0.10 -0.01 -0.13 -0.12 -0.00 5 6 -0.00 0.00 0.12 0.04 -0.09 0.01 -0.13 -0.20 -0.01 6 6 0.00 0.01 0.03 -0.02 -0.13 -0.01 0.07 -0.07 0.02 7 6 0.01 0.01 -0.19 -0.17 -0.04 -0.01 0.17 -0.06 -0.01 8 1 0.01 0.02 -0.60 -0.31 -0.13 -0.04 0.08 -0.12 -0.02 9 35 -0.00 -0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 -0.00 10 1 -0.01 0.00 0.18 0.15 -0.13 0.01 -0.20 -0.17 -0.04 11 1 -0.02 0.00 -0.55 0.16 0.20 -0.04 -0.06 -0.07 -0.01 12 7 0.00 -0.01 -0.05 -0.08 0.02 -0.01 -0.11 -0.04 0.00 13 6 0.00 -0.00 -0.03 -0.03 0.01 -0.01 -0.03 0.09 0.01 14 6 0.00 0.01 0.00 -0.00 -0.10 0.01 0.01 -0.05 0.00 15 1 0.04 0.04 0.01 -0.06 -0.20 0.03 -0.09 -0.19 0.01 16 1 -0.01 0.01 0.04 0.19 -0.11 0.03 0.23 -0.06 -0.01 17 1 -0.03 -0.01 0.02 -0.09 -0.22 0.02 -0.05 -0.17 0.00 18 8 -0.01 0.01 0.01 0.19 -0.03 0.00 0.05 0.08 -0.01 19 1 -0.01 -0.00 -0.03 0.00 -0.01 -0.06 -0.20 0.00 0.08 20 1 -0.03 -0.01 -0.12 0.39 0.25 -0.01 0.00 0.19 0.02 21 1 0.07 0.22 -0.10 0.20 -0.23 -0.02 0.09 0.39 0.02 22 1 -0.09 -0.18 -0.11 0.19 -0.25 -0.02 0.09 0.42 0.01 16 17 18 A A A Frequencies -- 549.8531 570.2733 583.4990 Red. masses -- 1.8459 2.0287 4.2872 Frc consts -- 0.3288 0.3887 0.8600 IR Inten -- 76.8881 24.0081 3.6034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.06 -0.07 -0.00 2 6 -0.00 -0.00 0.08 -0.01 -0.00 -0.08 0.05 -0.07 -0.00 3 6 -0.00 0.00 -0.11 0.00 0.00 0.12 0.00 -0.07 0.00 4 6 0.00 -0.00 -0.03 0.01 0.01 0.06 0.15 -0.11 -0.00 5 6 0.00 -0.00 0.08 0.01 0.01 -0.09 0.14 0.09 -0.01 6 6 -0.00 0.01 -0.16 -0.00 -0.00 0.17 0.12 0.11 0.01 7 6 0.00 0.00 0.05 -0.01 0.00 -0.06 0.07 0.10 -0.00 8 1 0.00 -0.00 0.16 -0.01 0.01 -0.22 0.15 0.16 -0.02 9 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.00 0.00 10 1 0.00 -0.01 0.34 0.01 0.02 -0.39 0.04 0.14 -0.02 11 1 0.00 -0.01 0.10 0.00 0.01 -0.08 0.14 -0.12 -0.01 12 7 -0.00 -0.00 -0.08 -0.00 -0.01 -0.14 -0.11 0.05 0.00 13 6 -0.00 0.01 0.12 0.00 0.00 0.06 -0.14 0.10 -0.02 14 6 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.22 -0.13 0.01 15 1 -0.20 -0.11 -0.07 -0.10 -0.05 -0.04 -0.34 -0.33 0.05 16 1 -0.00 -0.02 -0.16 -0.01 -0.01 -0.09 0.12 -0.14 0.02 17 1 0.18 0.08 -0.09 0.10 0.05 -0.05 -0.36 -0.34 0.02 18 8 0.01 -0.00 -0.02 -0.00 -0.00 -0.01 0.20 0.05 -0.00 19 1 0.00 0.06 0.78 -0.00 0.06 0.79 -0.14 0.06 -0.03 20 1 0.00 0.00 -0.05 0.01 -0.01 0.11 -0.19 -0.20 -0.00 21 1 0.04 0.12 -0.05 -0.03 -0.12 0.05 -0.10 0.04 0.01 22 1 -0.05 -0.11 -0.06 0.03 0.09 0.05 -0.10 0.04 -0.00 19 20 21 A A A Frequencies -- 634.9379 683.6912 732.2306 Red. masses -- 2.0063 6.2288 3.6038 Frc consts -- 0.4766 1.7154 1.1384 IR Inten -- 11.6073 25.2112 0.9268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.10 -0.00 -0.00 -0.01 -0.04 2 6 -0.00 -0.00 0.02 0.15 -0.08 0.00 0.00 0.00 -0.22 3 6 -0.00 -0.00 0.01 0.15 0.11 -0.00 0.00 -0.00 0.31 4 6 0.00 -0.00 0.03 -0.19 0.28 0.02 -0.00 0.02 -0.11 5 6 0.00 0.00 -0.02 -0.18 0.03 -0.00 0.01 0.00 0.16 6 6 0.00 0.00 0.02 -0.19 -0.06 0.01 -0.00 0.01 -0.18 7 6 -0.00 0.00 -0.02 0.17 -0.25 -0.01 0.01 -0.01 0.12 8 1 -0.00 0.00 -0.06 0.30 -0.17 -0.03 0.02 -0.01 0.45 9 35 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 -0.12 0.05 -0.08 -0.02 0.01 -0.00 0.10 11 1 0.01 0.00 -0.05 -0.28 0.21 0.01 -0.01 0.03 -0.59 12 7 0.00 -0.00 -0.05 0.11 0.13 -0.00 -0.01 -0.01 -0.05 13 6 -0.00 0.02 0.26 -0.06 0.03 -0.00 -0.00 0.01 0.02 14 6 -0.00 0.00 0.02 -0.23 -0.06 0.01 -0.00 -0.00 0.00 15 1 -0.36 -0.16 -0.12 -0.27 -0.12 0.02 -0.02 -0.01 -0.00 16 1 -0.01 -0.02 -0.20 -0.14 -0.07 0.01 0.01 -0.00 -0.00 17 1 0.36 0.14 -0.15 -0.27 -0.12 0.00 0.01 -0.00 -0.01 18 8 0.00 -0.01 -0.11 0.11 0.01 -0.00 -0.00 0.01 -0.01 19 1 0.00 -0.05 -0.72 0.18 0.11 -0.01 -0.02 -0.01 -0.05 20 1 -0.00 -0.00 -0.03 -0.08 -0.18 -0.01 -0.01 -0.02 0.12 21 1 -0.01 -0.00 0.00 -0.02 -0.03 -0.00 -0.11 -0.27 0.08 22 1 0.01 -0.00 0.00 -0.02 -0.04 -0.00 0.11 0.26 0.10 22 23 24 A A A Frequencies -- 815.7690 839.6562 867.9544 Red. masses -- 4.6528 1.4287 5.6787 Frc consts -- 1.8243 0.5935 2.5206 IR Inten -- 12.7668 55.8503 41.7292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.19 -0.00 0.00 0.01 -0.01 -0.10 -0.15 -0.01 2 6 0.08 0.03 0.00 -0.00 -0.00 -0.02 -0.01 0.08 -0.00 3 6 -0.13 0.10 -0.00 0.01 -0.01 0.10 -0.03 0.09 0.02 4 6 -0.06 0.24 -0.00 0.00 -0.00 -0.10 -0.12 -0.04 -0.01 5 6 0.05 -0.02 -0.02 -0.00 0.01 -0.11 -0.15 -0.30 -0.01 6 6 0.16 0.01 0.01 -0.01 -0.00 0.05 0.32 0.06 -0.00 7 6 0.20 -0.02 -0.01 -0.01 -0.00 0.01 0.05 0.21 0.01 8 1 0.23 -0.01 -0.01 -0.01 -0.00 -0.02 -0.06 0.13 -0.02 9 35 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 10 1 0.17 -0.07 0.08 0.01 -0.02 0.75 -0.42 -0.18 0.05 11 1 0.17 0.41 0.11 0.01 -0.02 0.62 0.06 0.08 0.03 12 7 -0.21 -0.17 0.01 0.01 -0.00 -0.02 0.15 0.22 -0.02 13 6 -0.05 0.02 -0.00 0.00 0.00 0.01 0.03 -0.05 0.00 14 6 0.16 0.06 -0.00 -0.01 -0.00 0.00 -0.04 -0.04 0.00 15 1 0.11 -0.03 0.01 -0.01 -0.00 -0.00 0.05 0.12 -0.02 16 1 0.33 0.06 -0.01 -0.01 -0.00 0.00 -0.28 -0.03 0.01 17 1 0.12 -0.03 -0.00 -0.00 -0.00 -0.00 0.04 0.12 0.00 18 8 -0.04 0.02 -0.00 0.00 0.00 -0.01 0.03 -0.07 0.01 19 1 -0.22 -0.17 0.01 0.00 -0.00 -0.05 0.25 0.19 0.00 20 1 -0.17 -0.29 -0.01 0.01 0.01 0.02 -0.02 -0.07 0.00 21 1 -0.09 -0.12 -0.00 -0.01 -0.03 0.01 -0.08 -0.26 -0.00 22 1 -0.10 -0.15 -0.01 0.02 0.04 0.01 -0.06 -0.22 0.00 25 26 27 A A A Frequencies -- 896.7829 965.4240 975.0355 Red. masses -- 1.3536 5.2190 1.3540 Frc consts -- 0.6414 2.8660 0.7584 IR Inten -- 20.1152 27.4419 1.8934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.03 0.07 -0.00 -0.01 0.01 -0.00 0.01 2 6 -0.00 0.00 0.01 0.03 -0.05 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.02 -0.09 0.04 0.01 -0.01 0.00 0.03 4 6 -0.00 -0.00 0.01 0.03 -0.09 0.02 0.00 -0.00 -0.13 5 6 -0.00 -0.00 -0.01 0.01 0.07 -0.03 0.00 0.00 0.11 6 6 0.00 -0.00 0.05 -0.09 0.01 0.01 -0.01 0.00 -0.01 7 6 -0.00 0.01 -0.16 0.07 -0.09 -0.00 0.00 -0.00 -0.01 8 1 0.01 -0.03 0.95 0.16 -0.03 0.01 0.01 -0.00 0.04 9 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 -0.00 -0.00 0.04 -0.03 0.08 0.18 -0.01 0.02 -0.65 11 1 -0.00 0.00 -0.04 -0.02 -0.13 -0.17 0.03 -0.02 0.73 12 7 0.00 0.00 -0.00 -0.15 0.34 -0.02 -0.01 0.02 -0.01 13 6 0.00 0.00 0.00 -0.20 -0.09 0.01 -0.01 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.21 0.04 -0.00 0.01 0.00 -0.00 15 1 0.00 0.00 0.00 0.31 0.19 -0.03 0.03 0.02 0.00 16 1 -0.00 -0.00 0.00 0.10 0.05 -0.00 0.00 0.00 0.01 17 1 -0.01 -0.00 0.00 0.29 0.19 -0.00 0.01 0.01 0.00 18 8 0.00 0.00 -0.00 0.04 -0.23 0.02 0.00 -0.01 -0.00 19 1 0.00 0.00 -0.00 -0.09 0.33 -0.04 -0.01 0.02 -0.02 20 1 0.00 0.01 -0.10 -0.15 -0.23 0.00 -0.01 -0.02 -0.02 21 1 0.07 0.14 -0.05 -0.03 0.19 0.04 0.02 0.06 -0.01 22 1 -0.08 -0.15 -0.06 -0.01 0.23 -0.01 -0.02 -0.02 -0.02 28 29 30 A A A Frequencies -- 1015.4971 1027.6439 1053.5053 Red. masses -- 1.5625 1.5859 1.7032 Frc consts -- 0.9493 0.9868 1.1138 IR Inten -- 6.5440 30.9826 12.0459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.03 0.04 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 3 6 0.01 -0.01 0.00 0.05 0.01 0.00 -0.00 0.00 -0.01 4 6 0.02 -0.05 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 5 6 -0.01 0.07 0.00 -0.02 -0.04 -0.00 0.00 0.00 -0.00 6 6 0.03 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 0.11 -0.08 -0.00 -0.03 0.03 0.00 0.00 -0.00 0.00 8 1 0.13 -0.07 -0.01 -0.03 0.03 0.00 0.00 -0.00 -0.01 9 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.13 0.12 -0.00 -0.04 -0.03 -0.00 -0.00 0.00 0.01 11 1 -0.07 -0.11 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.02 12 7 -0.01 0.02 -0.00 0.06 -0.01 0.00 -0.00 -0.00 -0.02 13 6 -0.02 -0.01 -0.00 -0.08 -0.01 0.00 0.00 0.02 0.18 14 6 0.01 0.01 -0.00 -0.00 0.17 -0.02 -0.00 -0.02 -0.17 15 1 -0.00 -0.01 0.01 -0.21 -0.31 0.11 0.59 0.12 0.16 16 1 0.06 0.01 -0.00 0.75 0.15 -0.01 0.00 0.04 0.38 17 1 0.00 -0.01 -0.00 -0.21 -0.32 -0.05 -0.60 -0.10 0.17 18 8 0.00 -0.01 0.00 -0.02 -0.07 0.01 -0.00 -0.00 -0.03 19 1 0.01 0.01 0.00 0.21 -0.06 0.01 -0.00 0.00 0.01 20 1 0.38 0.57 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 21 1 0.08 -0.44 -0.07 -0.00 0.01 0.00 0.01 0.01 -0.00 22 1 0.09 -0.43 0.04 -0.00 0.01 0.00 -0.01 -0.02 -0.00 31 32 33 A A A Frequencies -- 1062.6065 1102.7821 1143.0114 Red. masses -- 1.5291 2.1245 1.8941 Frc consts -- 1.0172 1.5222 1.4580 IR Inten -- 4.5496 19.5886 20.1471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.16 0.04 0.01 -0.00 -0.03 0.07 0.00 2 6 -0.00 0.00 -0.14 -0.03 -0.02 0.00 -0.00 -0.11 -0.00 3 6 0.00 0.00 0.03 0.01 -0.02 0.00 0.09 -0.09 -0.00 4 6 0.00 -0.00 0.00 -0.11 0.04 -0.00 -0.07 0.10 0.00 5 6 -0.00 0.00 -0.01 0.05 0.13 0.00 0.04 -0.07 -0.00 6 6 -0.00 0.00 -0.00 0.23 -0.02 -0.00 0.02 -0.03 -0.00 7 6 0.00 -0.00 0.05 -0.05 -0.10 -0.00 -0.03 0.12 0.00 8 1 -0.00 0.00 -0.21 -0.50 -0.42 -0.01 0.16 0.26 0.00 9 35 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.00 0.00 0.04 -0.04 0.19 -0.00 0.62 -0.33 -0.02 11 1 -0.00 -0.00 -0.06 -0.57 -0.27 0.02 -0.40 -0.12 0.01 12 7 0.00 0.00 -0.00 0.01 0.02 -0.00 -0.05 0.03 -0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.05 -0.00 0.00 14 6 0.00 0.00 0.00 -0.00 0.01 -0.00 0.03 -0.01 0.00 15 1 -0.01 -0.00 -0.00 -0.02 -0.03 0.01 0.05 0.04 -0.01 16 1 0.00 -0.00 -0.01 0.05 0.01 -0.00 -0.01 -0.00 0.00 17 1 0.02 0.00 -0.00 -0.02 -0.03 -0.00 0.05 0.04 0.00 18 8 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 19 1 -0.00 0.00 -0.01 -0.02 0.03 -0.00 -0.18 0.07 -0.01 20 1 -0.00 0.02 -0.33 -0.06 -0.09 -0.00 0.16 0.26 0.01 21 1 0.31 0.52 -0.17 -0.01 0.10 0.02 0.05 -0.06 -0.04 22 1 -0.32 -0.52 -0.19 -0.01 0.10 -0.01 0.06 -0.06 0.03 34 35 36 A A A Frequencies -- 1201.0859 1240.1778 1271.9092 Red. masses -- 1.9861 3.3328 2.9331 Frc consts -- 1.6881 3.0202 2.7957 IR Inten -- 20.4962 33.8845 192.1226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.00 0.03 0.04 0.00 0.01 0.06 0.00 2 6 0.06 0.19 0.01 -0.08 -0.09 -0.00 0.01 -0.16 -0.00 3 6 -0.07 0.07 0.00 -0.24 -0.05 0.00 -0.15 0.11 0.01 4 6 -0.04 -0.11 -0.00 -0.08 0.01 0.00 -0.11 -0.06 0.00 5 6 0.07 0.00 -0.00 0.07 0.05 0.00 0.11 -0.02 -0.00 6 6 -0.09 -0.00 0.00 0.03 0.01 -0.00 0.04 0.11 0.00 7 6 0.05 0.02 -0.00 0.06 -0.05 -0.00 -0.06 -0.09 -0.00 8 1 -0.01 -0.01 0.00 0.43 0.20 0.00 0.36 0.19 0.00 9 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 0.57 -0.23 -0.01 0.31 -0.05 -0.00 0.11 -0.01 0.00 11 1 -0.50 -0.44 0.00 0.18 0.20 -0.00 0.04 0.05 -0.01 12 7 0.02 -0.00 -0.00 0.05 0.10 -0.01 0.12 -0.06 0.00 13 6 0.03 -0.01 0.00 0.28 -0.05 0.00 -0.15 0.04 -0.00 14 6 -0.02 0.00 -0.00 -0.09 0.07 -0.01 0.02 -0.04 0.00 15 1 -0.02 -0.02 0.01 -0.20 -0.28 0.11 0.09 0.19 -0.07 16 1 0.01 0.00 -0.00 0.06 0.04 -0.01 0.01 -0.02 0.00 17 1 -0.02 -0.02 -0.00 -0.19 -0.30 -0.05 0.09 0.20 0.04 18 8 -0.00 0.02 -0.00 -0.04 -0.06 0.01 0.02 0.06 -0.01 19 1 0.16 -0.05 0.00 -0.26 0.20 -0.01 0.68 -0.24 0.03 20 1 -0.11 -0.17 -0.00 0.03 0.05 -0.00 0.05 0.11 0.01 21 1 -0.05 -0.09 0.02 0.00 0.07 0.01 0.05 0.02 -0.02 22 1 -0.05 -0.09 -0.02 -0.00 0.07 -0.01 0.05 0.00 0.02 37 38 39 A A A Frequencies -- 1302.2304 1325.1530 1398.9236 Red. masses -- 1.4331 4.6556 1.2151 Frc consts -- 1.4318 4.8168 1.4010 IR Inten -- 14.3146 278.3031 52.0942 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.00 -0.04 -0.01 0.00 -0.00 -0.00 0.00 2 6 -0.13 0.02 0.00 0.16 -0.09 -0.00 0.00 -0.00 -0.00 3 6 0.03 0.05 0.00 0.15 0.28 0.00 0.00 0.00 -0.00 4 6 0.05 0.02 -0.00 -0.05 -0.08 -0.00 0.00 0.00 -0.00 5 6 -0.01 -0.00 0.00 0.12 -0.15 -0.01 0.00 -0.00 -0.00 6 6 0.04 -0.10 -0.00 -0.03 0.18 0.01 -0.00 0.00 0.00 7 6 0.02 -0.00 -0.00 -0.16 -0.09 -0.00 -0.00 -0.00 0.00 8 1 0.60 0.40 0.00 0.09 0.08 0.00 -0.01 -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 1 -0.34 0.15 0.01 -0.44 0.09 0.01 -0.01 0.00 0.00 11 1 -0.41 -0.29 0.01 -0.24 -0.22 0.00 0.00 0.00 0.00 12 7 -0.02 -0.02 0.00 -0.19 0.00 0.00 -0.01 0.00 -0.00 13 6 0.00 -0.01 0.00 0.18 -0.06 0.01 0.02 -0.01 0.00 14 6 -0.00 -0.00 0.00 -0.01 0.03 -0.00 -0.13 -0.02 0.00 15 1 0.00 0.00 -0.00 -0.10 -0.20 0.06 0.53 0.10 0.34 16 1 0.00 -0.00 0.00 -0.11 0.02 -0.01 0.40 -0.03 0.01 17 1 0.00 0.00 -0.00 -0.09 -0.21 -0.03 0.54 0.04 -0.35 18 8 0.00 0.02 -0.00 -0.02 -0.00 -0.00 -0.00 0.01 -0.00 19 1 0.07 -0.05 -0.00 -0.39 0.07 -0.02 -0.00 0.00 -0.00 20 1 -0.04 -0.09 -0.00 0.13 0.16 -0.00 0.00 0.00 -0.00 21 1 -0.06 0.11 0.05 0.10 0.01 -0.09 0.01 0.01 -0.01 22 1 -0.06 0.10 -0.04 0.10 0.01 0.09 0.01 0.01 0.01 40 41 42 A A A Frequencies -- 1414.8966 1423.0566 1463.8262 Red. masses -- 1.2483 3.2195 1.0436 Frc consts -- 1.4724 3.8413 1.3176 IR Inten -- 8.9133 114.3579 12.7357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.13 -0.00 -0.06 -0.01 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.03 0.00 0.22 0.07 -0.00 -0.00 0.00 -0.00 3 6 -0.01 -0.01 -0.00 -0.07 -0.09 -0.00 0.00 0.00 0.00 4 6 -0.00 -0.01 -0.00 -0.13 0.04 0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.01 0.00 0.19 0.04 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.01 -0.00 -0.04 -0.21 -0.01 0.00 0.00 0.00 7 6 0.01 -0.00 -0.00 -0.12 0.08 0.00 -0.00 -0.00 -0.00 8 1 0.01 -0.00 -0.00 0.13 0.28 0.01 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 1 0.03 -0.00 -0.00 -0.58 0.41 0.02 0.00 -0.00 -0.00 11 1 0.02 0.01 -0.00 0.01 0.15 0.00 0.00 0.00 0.00 12 7 0.02 -0.00 0.00 0.06 0.02 -0.00 0.00 -0.00 0.00 13 6 -0.01 0.01 -0.00 -0.02 0.04 -0.00 0.00 -0.00 -0.03 14 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.05 15 1 -0.01 0.01 -0.01 0.01 0.03 -0.01 -0.20 -0.43 0.08 16 1 0.01 -0.00 0.00 0.03 -0.00 0.00 0.02 0.07 0.71 17 1 -0.00 0.02 0.01 0.01 0.03 0.00 0.17 0.48 0.02 18 8 0.00 -0.00 0.00 0.00 -0.03 0.00 -0.00 -0.00 0.00 19 1 -0.00 0.00 -0.00 -0.17 0.10 0.00 -0.01 0.00 0.01 20 1 0.38 0.34 0.00 -0.07 -0.03 -0.00 0.00 0.00 0.01 21 1 0.16 0.52 -0.25 0.15 -0.17 -0.12 -0.01 0.01 0.01 22 1 0.17 0.50 0.28 0.15 -0.17 0.10 -0.00 -0.01 -0.00 43 44 45 A A A Frequencies -- 1476.1901 1482.1177 1483.0783 Red. masses -- 1.3922 1.1315 1.0436 Frc consts -- 1.7875 1.4644 1.3524 IR Inten -- 139.4378 24.9017 12.4689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.00 -0.01 0.01 0.01 -0.00 0.00 -0.05 2 6 0.01 -0.08 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.02 3 6 -0.06 0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 4 6 0.07 0.04 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 5 6 -0.03 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 6 6 -0.02 -0.04 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 7 6 0.04 0.06 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 8 1 -0.18 -0.10 0.00 -0.03 -0.02 -0.00 -0.01 -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 1 -0.06 0.00 0.00 -0.02 -0.00 -0.00 -0.01 0.00 0.00 11 1 -0.16 -0.12 0.00 -0.04 -0.03 0.00 -0.00 -0.00 -0.00 12 7 -0.04 0.02 -0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.00 13 6 0.03 -0.04 0.00 0.06 -0.00 0.00 0.01 0.00 0.00 14 6 0.01 0.02 -0.00 -0.04 -0.06 0.01 -0.01 -0.01 0.00 15 1 0.00 -0.12 0.07 -0.17 0.42 -0.33 -0.03 0.08 -0.06 16 1 -0.14 0.02 0.02 0.57 -0.06 -0.02 0.10 -0.01 -0.02 17 1 0.01 -0.11 -0.05 -0.19 0.44 0.24 -0.03 0.07 0.04 18 8 -0.00 0.03 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 19 1 0.37 -0.12 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.03 20 1 -0.25 -0.19 0.03 -0.06 -0.04 -0.12 0.03 -0.01 0.69 21 1 0.42 -0.02 -0.32 0.12 -0.09 -0.07 -0.24 0.43 0.08 22 1 0.45 -0.09 0.29 0.05 0.06 0.05 0.22 -0.44 0.02 46 47 48 A A A Frequencies -- 1509.5093 1540.8169 1605.7605 Red. masses -- 1.6670 2.0957 5.2575 Frc consts -- 2.2379 2.9315 7.9871 IR Inten -- 151.1528 709.2165 88.8881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.00 0.01 -0.02 0.00 0.02 -0.01 -0.00 2 6 -0.04 0.10 0.00 0.06 -0.01 -0.00 -0.26 0.11 0.01 3 6 0.10 -0.01 -0.00 0.07 0.01 0.00 0.16 -0.18 -0.00 4 6 -0.06 -0.07 -0.00 -0.08 -0.07 -0.00 -0.21 0.03 0.00 5 6 -0.06 0.06 0.00 -0.04 0.10 0.00 0.31 -0.14 -0.01 6 6 0.08 0.02 -0.00 0.04 -0.13 -0.00 -0.13 0.14 0.01 7 6 -0.08 -0.09 -0.00 -0.03 0.05 0.00 0.18 0.00 -0.00 8 1 0.34 0.20 0.00 0.02 0.09 0.00 -0.12 -0.21 -0.00 9 35 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.29 -0.09 -0.01 0.17 0.01 -0.00 -0.41 0.18 0.01 11 1 0.29 0.17 -0.00 0.29 0.18 0.00 0.11 0.27 0.01 12 7 -0.01 -0.00 0.00 -0.14 0.06 -0.00 -0.06 0.05 -0.00 13 6 -0.02 0.01 -0.00 0.08 -0.10 0.01 -0.01 -0.10 0.01 14 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 15 1 0.01 0.00 0.00 -0.06 -0.01 -0.02 -0.03 -0.02 -0.01 16 1 0.00 -0.00 -0.00 0.03 0.00 0.00 0.01 0.01 0.00 17 1 0.01 0.00 -0.00 -0.06 -0.00 0.03 -0.03 -0.02 0.01 18 8 0.00 -0.01 0.00 -0.00 0.06 -0.00 0.01 0.06 -0.01 19 1 -0.13 0.04 -0.00 0.73 -0.23 0.01 0.41 -0.10 0.00 20 1 -0.30 -0.30 0.02 0.15 0.14 -0.02 -0.14 -0.17 -0.00 21 1 0.34 -0.05 -0.24 -0.19 0.02 0.14 0.10 0.07 -0.07 22 1 0.37 -0.10 0.22 -0.21 0.05 -0.12 0.10 0.06 0.07 49 50 51 A A A Frequencies -- 1633.5186 1695.1360 3017.2988 Red. masses -- 4.9361 5.2562 1.0405 Frc consts -- 7.7603 8.8988 5.5811 IR Inten -- 52.1247 403.3175 32.2229 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 -0.00 0.00 0.04 0.03 -0.00 2 6 -0.13 -0.16 -0.00 -0.03 0.01 0.00 0.00 0.00 -0.00 3 6 0.09 0.29 0.00 0.06 -0.02 -0.00 0.00 -0.00 -0.00 4 6 -0.17 -0.19 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 5 6 0.05 0.10 0.00 0.02 -0.02 -0.00 0.00 -0.00 0.00 6 6 -0.04 -0.20 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.20 0.19 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.32 -0.17 -0.00 -0.01 -0.02 -0.00 -0.00 0.01 0.00 9 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 1 0.08 0.10 0.00 -0.04 0.01 0.00 -0.00 -0.00 -0.00 11 1 0.27 0.10 -0.01 -0.06 -0.02 -0.01 0.00 0.00 0.00 12 7 0.07 -0.08 0.00 -0.10 -0.02 0.00 -0.00 0.00 -0.00 13 6 -0.04 0.07 -0.01 0.14 0.48 -0.04 0.00 -0.00 0.00 14 6 0.00 -0.01 0.00 -0.02 -0.04 0.00 -0.00 -0.00 -0.00 15 1 0.03 0.02 0.00 0.08 -0.02 0.06 0.00 -0.00 -0.00 16 1 0.00 -0.01 -0.00 -0.23 -0.03 0.00 0.00 0.00 -0.00 17 1 0.03 0.02 -0.01 0.07 -0.03 -0.05 0.00 -0.00 0.00 18 8 0.00 -0.03 0.00 -0.06 -0.28 0.03 0.00 0.00 0.00 19 1 -0.60 0.14 -0.01 0.70 -0.27 0.02 -0.01 -0.00 0.00 20 1 -0.07 -0.06 0.00 0.00 -0.00 -0.01 0.24 -0.22 -0.02 21 1 0.09 0.01 -0.06 -0.00 0.02 -0.00 -0.36 -0.07 -0.51 22 1 0.10 -0.00 0.05 -0.01 0.03 0.00 -0.38 -0.12 0.58 52 53 54 A A A Frequencies -- 3046.9886 3061.2005 3110.9682 Red. masses -- 1.0349 1.1003 1.1008 Frc consts -- 5.6610 6.0752 6.2768 IR Inten -- 7.3641 18.7753 5.7611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.09 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.05 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.09 15 1 0.28 -0.25 -0.46 0.00 -0.00 -0.00 -0.35 0.30 0.53 16 1 0.00 0.54 -0.05 0.00 0.00 -0.00 -0.00 -0.02 -0.01 17 1 0.28 -0.16 0.51 -0.00 0.00 -0.00 0.34 -0.19 0.59 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 1 -0.00 0.00 0.00 -0.03 0.03 -0.02 -0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.44 0.09 0.58 0.00 0.00 0.00 22 1 0.00 0.00 -0.00 -0.38 -0.12 0.54 -0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 3114.9394 3125.3725 3190.2909 Red. masses -- 1.0973 1.1044 1.0914 Frc consts -- 6.2730 6.3559 6.5445 IR Inten -- 18.2215 21.5334 3.6922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.00 -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 0.05 -0.07 -0.00 8 1 -0.02 0.03 0.00 -0.00 0.00 0.00 -0.57 0.82 0.03 9 35 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 11 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 12 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 0.03 -0.09 0.01 -0.00 -0.00 0.00 15 1 0.00 -0.00 -0.00 -0.19 0.15 0.31 0.00 -0.00 -0.00 16 1 -0.00 -0.00 0.00 0.02 0.83 -0.08 -0.00 0.00 -0.00 17 1 0.00 -0.00 0.00 -0.17 0.08 -0.31 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 -0.01 -0.00 0.00 -0.00 -0.00 0.00 20 1 0.68 -0.65 -0.04 0.00 -0.00 -0.00 -0.03 0.03 0.00 21 1 0.13 0.04 0.19 0.00 0.00 0.00 -0.00 0.00 -0.00 22 1 0.10 0.04 -0.17 0.00 0.00 -0.00 -0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3199.1001 3243.6391 3630.8677 Red. masses -- 1.0915 1.0918 1.0765 Frc consts -- 6.5815 6.7678 8.3617 IR Inten -- 1.8157 8.6080 79.6969 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 0.01 0.00 0.05 -0.07 -0.00 0.00 0.00 0.00 5 6 -0.04 -0.08 -0.00 -0.01 -0.01 -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 0.01 -0.01 -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 1 0.41 0.90 0.02 0.05 0.11 0.00 0.00 0.00 0.00 11 1 0.07 -0.10 -0.00 -0.56 0.81 0.03 0.00 -0.00 -0.00 12 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.07 0.01 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 17 1 -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 0.31 0.94 -0.07 20 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 226.99458 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 959.968582 6681.964846 7615.928068 X 0.999992 0.003856 -0.000368 Y -0.003855 0.999989 0.002525 Z 0.000377 -0.002523 0.999997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09023 0.01296 0.01137 Rotational constants (GHZ): 1.88000 0.27009 0.23697 Zero-point vibrational energy 451247.4 (Joules/Mol) 107.85072 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.62 55.11 97.95 175.55 215.49 (Kelvin) 266.24 277.14 301.70 345.35 425.10 505.85 564.78 648.92 658.52 776.96 791.12 820.50 839.52 913.53 983.68 1053.52 1173.71 1208.08 1248.79 1290.27 1389.03 1402.86 1461.07 1478.55 1515.76 1528.85 1586.66 1644.54 1728.09 1784.34 1829.99 1873.62 1906.60 2012.74 2035.72 2047.46 2106.12 2123.91 2132.44 2133.82 2171.85 2216.89 2310.33 2350.27 2438.92 4341.22 4383.94 4404.38 4475.99 4481.70 4496.71 4590.12 4602.79 4666.87 5224.01 Zero-point correction= 0.171871 (Hartree/Particle) Thermal correction to Energy= 0.184152 Thermal correction to Enthalpy= 0.185096 Thermal correction to Gibbs Free Energy= 0.130704 Sum of electronic and zero-point Energies= -3053.107665 Sum of electronic and thermal Energies= -3053.095384 Sum of electronic and thermal Enthalpies= -3053.094439 Sum of electronic and thermal Free Energies= -3053.148832 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.557 44.228 114.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.162 Rotational 0.889 2.981 32.257 Vibrational 113.780 38.266 40.060 Vibration 1 0.593 1.986 6.577 Vibration 2 0.594 1.982 5.345 Vibration 3 0.598 1.969 4.208 Vibration 4 0.610 1.931 3.068 Vibration 5 0.618 1.903 2.675 Vibration 6 0.631 1.860 2.277 Vibration 7 0.635 1.850 2.202 Vibration 8 0.642 1.826 2.046 Vibration 9 0.657 1.779 1.803 Vibration 10 0.690 1.682 1.442 Vibration 11 0.728 1.572 1.159 Vibration 12 0.760 1.486 0.990 Vibration 13 0.810 1.359 0.793 Vibration 14 0.816 1.344 0.773 Vibration 15 0.895 1.162 0.565 Vibration 16 0.905 1.140 0.544 Vibration 17 0.926 1.096 0.504 Vibration 18 0.940 1.067 0.479 Q Log10(Q) Ln(Q) Total Bot 0.759559D-60 -60.119438 -138.430122 Total V=0 0.862370D+19 18.935694 43.601046 Vib (Bot) 0.225838D-74 -74.646203 -171.879234 Vib (Bot) 1 0.100622D+02 1.002694 2.308789 Vib (Bot) 2 0.540267D+01 0.732609 1.686894 Vib (Bot) 3 0.303021D+01 0.481473 1.108632 Vib (Bot) 4 0.167404D+01 0.223766 0.515241 Vib (Bot) 5 0.135391D+01 0.131589 0.302995 Vib (Bot) 6 0.108351D+01 0.034835 0.080210 Vib (Bot) 7 0.103805D+01 0.016217 0.037341 Vib (Bot) 8 0.947283D+00 -0.023520 -0.054157 Vib (Bot) 9 0.816882D+00 -0.087841 -0.202260 Vib (Bot) 10 0.645302D+00 -0.190237 -0.438037 Vib (Bot) 11 0.524222D+00 -0.280484 -0.645839 Vib (Bot) 12 0.456517D+00 -0.340543 -0.784129 Vib (Bot) 13 0.379903D+00 -0.420327 -0.967838 Vib (Bot) 14 0.372323D+00 -0.429080 -0.987994 Vib (Bot) 15 0.293385D+00 -0.532562 -1.226270 Vib (Bot) 16 0.285448D+00 -0.544473 -1.253696 Vib (Bot) 17 0.269807D+00 -0.568947 -1.310049 Vib (Bot) 18 0.260236D+00 -0.584632 -1.346166 Vib (V=0) 0.256406D+05 4.408929 10.151934 Vib (V=0) 1 0.105747D+02 1.024266 2.358460 Vib (V=0) 2 0.592576D+01 0.772744 1.779309 Vib (V=0) 3 0.357118D+01 0.552812 1.272897 Vib (V=0) 4 0.224712D+01 0.351626 0.809648 Vib (V=0) 5 0.194328D+01 0.288536 0.664379 Vib (V=0) 6 0.169332D+01 0.228738 0.526689 Vib (V=0) 7 0.165219D+01 0.218060 0.502102 Vib (V=0) 8 0.157114D+01 0.196216 0.451803 Vib (V=0) 9 0.145776D+01 0.163685 0.376898 Vib (V=0) 10 0.131634D+01 0.119369 0.274857 Vib (V=0) 11 0.122444D+01 0.087936 0.202481 Vib (V=0) 12 0.117706D+01 0.070798 0.163018 Vib (V=0) 13 0.112795D+01 0.052292 0.120406 Vib (V=0) 14 0.112340D+01 0.050533 0.116357 Vib (V=0) 15 0.107972D+01 0.033311 0.076701 Vib (V=0) 16 0.107574D+01 0.031709 0.073012 Vib (V=0) 17 0.106815D+01 0.028633 0.065929 Vib (V=0) 18 0.106367D+01 0.026807 0.061724 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.134424D+09 8.128477 18.716510 Rotational 0.250200D+07 6.398288 14.732602 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002738 0.000000552 0.000001657 2 6 -0.000001485 -0.000000078 0.000001247 3 6 0.000001086 -0.000000185 0.000001597 4 6 0.000001988 -0.000000213 0.000001985 5 6 0.000001348 0.000000839 0.000001125 6 6 0.000003664 0.000000636 0.000005569 7 6 0.000001563 0.000000981 0.000002396 8 1 -0.000000441 0.000000967 0.000005155 9 35 0.000003578 0.000001237 0.000006274 10 1 0.000005458 0.000000468 0.000002189 11 1 0.000003555 -0.000000169 -0.000001861 12 7 0.000002333 0.000000407 -0.000000480 13 6 -0.000004697 -0.000002100 -0.000008586 14 6 -0.000001095 -0.000000310 -0.000004484 15 1 -0.000001362 -0.000001253 -0.000006187 16 1 -0.000003001 -0.000001110 -0.000005058 17 1 -0.000001436 -0.000001447 -0.000005975 18 8 0.000004720 0.000000157 -0.000000852 19 1 -0.000002228 -0.000001276 -0.000001116 20 1 -0.000003372 0.000000690 0.000003362 21 1 -0.000003359 0.000000676 0.000000592 22 1 -0.000004079 0.000000533 0.000001448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008586 RMS 0.000002876 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004251 RMS 0.000000963 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 --- 0.00020 0.00048 0.00242 0.00645 0.01352 Eigenvalues --- 0.01559 0.01673 0.01775 0.02013 0.02234 Eigenvalues --- 0.02524 0.02602 0.02710 0.02775 0.03953 Eigenvalues --- 0.05237 0.05670 0.05681 0.05898 0.10986 Eigenvalues --- 0.11707 0.12003 0.12116 0.12320 0.13062 Eigenvalues --- 0.13866 0.13893 0.14529 0.14603 0.14963 Eigenvalues --- 0.17044 0.18163 0.19064 0.20225 0.21290 Eigenvalues --- 0.21934 0.22707 0.23242 0.27998 0.30062 Eigenvalues --- 0.32067 0.32611 0.33455 0.33678 0.33985 Eigenvalues --- 0.34414 0.34571 0.34863 0.35946 0.36091 Eigenvalues --- 0.36273 0.39294 0.41063 0.43677 0.45518 Eigenvalues --- 0.46130 0.47383 0.49952 0.54679 0.76041 Angle between quadratic step and forces= 81.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072038 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84891 0.00000 0.00000 0.00000 0.00000 2.84891 R2 2.05788 -0.00000 0.00000 0.00000 0.00000 2.05788 R3 2.06788 0.00000 0.00000 -0.00001 -0.00001 2.06787 R4 2.06877 -0.00000 0.00000 0.00000 0.00000 2.06877 R5 2.66730 0.00000 0.00000 -0.00001 -0.00001 2.66730 R6 2.63163 -0.00000 0.00000 0.00000 0.00000 2.63164 R7 2.64133 0.00000 0.00000 -0.00001 -0.00001 2.64133 R8 2.66368 0.00000 0.00000 0.00001 0.00001 2.66369 R9 2.62793 0.00000 0.00000 -0.00000 -0.00000 2.62793 R10 2.03634 -0.00000 0.00000 0.00000 0.00000 2.03634 R11 2.61377 -0.00000 0.00000 -0.00000 -0.00000 2.61377 R12 2.04371 0.00000 0.00000 -0.00000 -0.00000 2.04371 R13 2.62108 0.00000 0.00000 0.00000 0.00000 2.62108 R14 3.63805 0.00000 0.00000 0.00000 0.00000 3.63805 R15 2.04483 -0.00000 0.00000 0.00000 0.00000 2.04483 R16 2.58807 -0.00000 0.00000 -0.00001 -0.00001 2.58806 R17 1.90427 -0.00000 0.00000 0.00000 0.00000 1.90427 R18 2.85994 -0.00000 0.00000 -0.00000 -0.00000 2.85994 R19 2.31701 0.00000 0.00000 0.00001 0.00001 2.31702 R20 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06195 R21 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R22 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 A1 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A2 1.95024 0.00000 0.00000 -0.00001 -0.00001 1.95023 A3 1.95215 -0.00000 0.00000 0.00001 0.00001 1.95216 A4 1.87679 -0.00000 0.00000 0.00002 0.00002 1.87681 A5 1.87316 -0.00000 0.00000 -0.00002 -0.00002 1.87314 A6 1.87799 0.00000 0.00000 -0.00000 -0.00000 1.87799 A7 2.12344 0.00000 0.00000 0.00000 0.00000 2.12344 A8 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A9 2.07036 -0.00000 0.00000 -0.00001 -0.00001 2.07035 A10 2.09313 -0.00000 0.00000 0.00001 0.00001 2.09314 A11 2.05083 -0.00000 0.00000 0.00001 0.00001 2.05084 A12 2.13919 0.00000 0.00000 -0.00002 -0.00002 2.13917 A13 2.10483 -0.00000 0.00000 -0.00000 -0.00000 2.10483 A14 2.08519 -0.00000 0.00000 0.00000 0.00000 2.08519 A15 2.09317 0.00000 0.00000 -0.00000 -0.00000 2.09317 A16 2.08000 0.00000 0.00000 -0.00001 -0.00001 2.08000 A17 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A18 2.11259 0.00000 0.00000 0.00000 0.00000 2.11260 A19 2.11218 0.00000 0.00000 0.00001 0.00001 2.11219 A20 2.08882 0.00000 0.00000 -0.00000 -0.00000 2.08882 A21 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A22 2.10586 0.00000 0.00000 -0.00000 -0.00000 2.10586 A23 2.07926 -0.00000 0.00000 0.00000 0.00000 2.07927 A24 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A25 2.26469 0.00000 0.00000 -0.00003 -0.00003 2.26466 A26 2.01204 -0.00000 0.00000 0.00001 0.00001 2.01205 A27 2.00629 -0.00000 0.00000 0.00001 0.00001 2.00630 A28 2.00476 -0.00000 0.00000 0.00000 0.00000 2.00476 A29 2.16090 0.00000 0.00000 -0.00000 -0.00000 2.16090 A30 2.11752 -0.00000 0.00000 -0.00000 -0.00000 2.11752 A31 1.89506 0.00000 0.00000 0.00000 0.00000 1.89507 A32 1.98648 0.00000 0.00000 -0.00000 -0.00000 1.98648 A33 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A34 1.90257 -0.00000 0.00000 0.00000 0.00000 1.90258 A35 1.87931 0.00000 0.00000 0.00000 0.00000 1.87931 A36 1.90265 -0.00000 0.00000 -0.00000 -0.00000 1.90265 D1 -3.12524 0.00000 0.00000 0.00022 0.00022 -3.12502 D2 0.01528 -0.00000 0.00000 0.00020 0.00020 0.01548 D3 -1.03535 -0.00000 0.00000 0.00024 0.00024 -1.03511 D4 2.10517 -0.00000 0.00000 0.00022 0.00022 2.10539 D5 1.07137 0.00000 0.00000 0.00023 0.00023 1.07161 D6 -2.07129 -0.00000 0.00000 0.00022 0.00022 -2.07107 D7 3.13994 -0.00000 0.00000 -0.00002 -0.00002 3.13993 D8 -0.01044 -0.00000 0.00000 -0.00011 -0.00011 -0.01056 D9 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D10 3.13221 -0.00000 0.00000 -0.00010 -0.00010 3.13211 D11 -3.13855 0.00000 0.00000 0.00003 0.00003 -3.13852 D12 0.00080 0.00000 0.00000 0.00001 0.00001 0.00081 D13 0.00200 0.00000 0.00000 0.00002 0.00002 0.00202 D14 3.14136 0.00000 0.00000 -0.00001 -0.00001 3.14135 D15 -0.00151 0.00000 0.00000 -0.00002 -0.00002 -0.00153 D16 -3.14038 0.00000 0.00000 0.00001 0.00001 -3.14037 D17 -3.13384 0.00000 0.00000 0.00008 0.00008 -3.13376 D18 0.01047 0.00000 0.00000 0.00011 0.00011 0.01058 D19 3.02496 -0.00000 0.00000 -0.00134 -0.00134 3.02362 D20 -0.09546 -0.00000 0.00000 -0.00107 -0.00107 -0.09652 D21 -0.12568 -0.00000 0.00000 -0.00144 -0.00144 -0.12711 D22 3.03709 -0.00000 0.00000 -0.00117 -0.00117 3.03593 D23 0.00218 0.00000 0.00000 0.00002 0.00002 0.00221 D24 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14124 D25 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D26 -0.00239 -0.00000 0.00000 -0.00003 -0.00003 -0.00241 D27 -0.00077 -0.00000 0.00000 -0.00001 -0.00001 -0.00077 D28 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D29 -3.14050 -0.00000 0.00000 0.00001 0.00001 -3.14049 D30 0.00147 -0.00000 0.00000 0.00002 0.00002 0.00148 D31 -0.00135 0.00000 0.00000 -0.00001 -0.00001 -0.00136 D32 -3.14068 0.00000 0.00000 0.00001 0.00001 -3.14067 D33 3.13987 0.00000 0.00000 -0.00002 -0.00002 3.13985 D34 0.00054 0.00000 0.00000 0.00001 0.00001 0.00055 D35 -3.13471 0.00000 0.00000 0.00011 0.00011 -3.13460 D36 0.00525 -0.00000 0.00000 0.00007 0.00007 0.00532 D37 -0.01423 0.00000 0.00000 -0.00016 -0.00016 -0.01440 D38 3.12572 -0.00000 0.00000 -0.00020 -0.00020 3.12552 D39 -2.13197 -0.00000 0.00000 -0.00034 -0.00034 -2.13231 D40 -0.00965 -0.00000 0.00000 -0.00033 -0.00033 -0.00998 D41 2.11268 -0.00000 0.00000 -0.00034 -0.00034 2.11234 D42 1.01121 0.00000 0.00000 -0.00030 -0.00030 1.01091 D43 3.13354 0.00000 0.00000 -0.00029 -0.00029 3.13325 D44 -1.02732 0.00000 0.00000 -0.00030 -0.00030 -1.02762 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003493 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-1.871006D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5076 -DE/DX = 0.0 ! ! R2 R(1,20) 1.089 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4115 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3926 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3977 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4096 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3906 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0776 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3831 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0815 -DE/DX = 0.0 ! ! R13 R(6,7) 1.387 -DE/DX = 0.0 ! ! R14 R(6,9) 1.9252 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0821 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3695 -DE/DX = 0.0 ! ! R17 R(12,19) 1.0077 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5134 -DE/DX = 0.0 ! ! R19 R(13,18) 1.2261 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0911 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0895 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,20) 110.575 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.7405 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.8501 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.5323 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.3242 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6642 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.713 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.6228 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.9276 -DE/DX = 0.0 ! ! A11 A(2,3,12) 117.5037 -DE/DX = 0.0 ! ! A12 A(4,3,12) 122.5666 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5978 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.4724 -DE/DX = 0.0 ! ! A15 A(5,4,11) 119.9296 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.1754 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.7818 -DE/DX = 0.0 ! ! A18 A(6,5,10) 121.0427 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.0192 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.6805 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.3002 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.6569 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.133 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.21 -DE/DX = 0.0 ! ! A25 A(3,12,13) 129.757 -DE/DX = 0.0 ! ! A26 A(3,12,19) 115.2815 -DE/DX = 0.0 ! ! A27 A(13,12,19) 114.9517 -DE/DX = 0.0 ! ! A28 A(12,13,14) 114.8642 -DE/DX = 0.0 ! ! A29 A(12,13,18) 123.8107 -DE/DX = 0.0 ! ! A30 A(14,13,18) 121.325 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.5792 -DE/DX = 0.0 ! ! A32 A(13,14,16) 113.8168 -DE/DX = 0.0 ! ! A33 A(13,14,17) 108.5713 -DE/DX = 0.0 ! ! A34 A(15,14,16) 109.0094 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.6764 -DE/DX = 0.0 ! ! A36 A(16,14,17) 109.014 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -179.0632 -DE/DX = 0.0 ! ! D2 D(20,1,2,7) 0.8755 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -59.3211 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 120.6176 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 61.3853 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -118.6761 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.9056 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) -0.5983 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.0337 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 179.4624 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -179.8258 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.046 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.1148 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.9865 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0863 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) -179.9304 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -179.556 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) 0.5999 -DE/DX = 0.0 ! ! D19 D(2,3,12,13) 173.3174 -DE/DX = 0.0 ! ! D20 D(2,3,12,19) -5.4693 -DE/DX = 0.0 ! ! D21 D(4,3,12,13) -7.2008 -DE/DX = 0.0 ! ! D22 D(4,3,12,19) 174.0125 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1251 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) -179.9801 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 179.9685 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) -0.1367 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.0439 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.9775 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -179.9374 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) 0.084 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.0773 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.9476 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 179.9014 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.0311 -DE/DX = 0.0 ! ! D35 D(3,12,13,14) -179.6055 -DE/DX = 0.0 ! ! D36 D(3,12,13,18) 0.3006 -DE/DX = 0.0 ! ! D37 D(19,12,13,14) -0.8156 -DE/DX = 0.0 ! ! D38 D(19,12,13,18) 179.0906 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) -122.1532 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -0.5529 -DE/DX = 0.0 ! ! D41 D(12,13,14,17) 121.0476 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) 57.9381 -DE/DX = 0.0 ! ! D43 D(18,13,14,16) 179.5384 -DE/DX = 0.0 ! ! D44 D(18,13,14,17) -58.8611 -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 0.262573D+01 0.667395D+01 0.222619D+02 x 0.329155D+00 0.836629D+00 0.279069D+01 y -0.258892D+00 -0.658037D+00 -0.219498D+01 z -0.259212D+01 -0.658852D+01 -0.219770D+02 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 0.199690D+03 0.295911D+02 0.329245D+02 aniso 0.143567D+03 0.212745D+02 0.236710D+02 xx 0.272018D+03 0.403089D+02 0.448496D+02 yx 0.900532D-01 0.133445D-01 0.148478D-01 yy 0.117674D+03 0.174375D+02 0.194018D+02 zx -0.288860D+02 -0.428046D+01 -0.476266D+01 zy 0.319355D+01 0.473235D+00 0.526544D+00 zz 0.209380D+03 0.310269D+02 0.345221D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.11169665 0.08215543 -0.00903312 6 0.42916151 0.32538089 -2.82973259 6 2.84092123 0.46439834 -3.96048333 6 3.05565746 0.68535263 -6.58378361 6 0.91033969 0.76675059 -8.09937340 6 -1.44719241 0.63119150 -6.97890041 6 -1.69645379 0.41469535 -4.37869453 1 -3.55306768 0.30892695 -3.52831930 35 -4.43554529 0.74265024 -9.05079577 1 1.10549071 0.93747414 -10.12657279 1 4.90378661 0.78826038 -7.43260640 7 4.96089973 0.39205591 -2.34937844 6 7.47903245 0.26033228 -2.93227370 6 9.23424804 0.19948294 -0.67511695 1 10.53904768 1.78999896 -0.81446395 1 8.26132897 0.28702611 1.13721546 1 10.34873215 -1.53366479 -0.75633535 8 8.29917008 0.19129928 -5.09817836 1 4.56740002 0.40863449 -0.48628335 1 -1.88236823 -0.02749868 0.48752514 1 1.03002429 -1.62069352 0.72109897 1 0.90909277 1.70371363 0.99818986 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.262573D+01 0.667395D+01 0.222619D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.262573D+01 0.667395D+01 0.222619D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.199690D+03 0.295911D+02 0.329245D+02 aniso 0.143567D+03 0.212745D+02 0.236710D+02 xx 0.263849D+03 0.390983D+02 0.435027D+02 yx -0.310729D+01 -0.460453D+00 -0.512323D+00 yy 0.117981D+03 0.174830D+02 0.194525D+02 zx 0.356153D+02 0.527764D+01 0.587217D+01 zy -0.648597D+01 -0.961121D+00 -0.106939D+01 zz 0.217241D+03 0.321919D+02 0.358183D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C9H10Br1N1O1\ANZOVINO\2 0-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C9H11ON 4-bromo-2-methylacetanilide H2O\\0,1\C,0.05 77702824,-0.0424231524,0.0164149905\C,0.0365218274,-0.0222858658,1.523 7089671\C,1.2272104334,-0.0285550877,2.2816578475\C,1.1651982367,-0.00 7327626,3.6778530964\C,-0.0618840779,0.0218251444,4.3315376241\C,-1.22 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The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 1 hours 55 minutes 43.3 seconds. Elapsed time: 0 days 0 hours 7 minutes 23.6 seconds. File lengths (MBytes): RWF= 416 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Wed May 20 10:40:34 2026.