Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385168/Gau-288615.inp" -scrdir="/scratch/webmo-1704971/385168/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 288616. 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; --------- C9H10ONBr --------- 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 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 Br 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 1.50629 B2 1.40616 B3 1.39737 B4 1.38731 B5 1.38892 B6 1.38937 B7 1.08333 B8 1.08305 B9 1.08113 B10 1.92077 B11 1.42532 B12 1.36343 B13 1.51023 B14 1.08713 B15 1.09269 B16 1.0904 B17 1.22948 B18 1.013 B19 1.08952 B20 1.09256 B21 1.09243 A1 120.6454 A2 119.23821 A3 121.69755 A4 118.78551 A5 120.34544 A6 119.6914 A7 119.49708 A8 120.81263 A9 118.14027 A10 121.20435 A11 127.18254 A12 117.38111 A13 108.68911 A14 109.7485 A15 112.06368 A16 122.19237 A17 118.0827 A18 110.46228 A19 111.29411 A20 111.64132 D1 178.53991 D2 1.32927 D3 -0.56808 D4 -0.34274 D5 -179.42029 D6 -179.97039 D7 179.35943 D8 178.86197 D9 179.43143 D10 -178.0967 D11 179.42429 D12 167.44546 D13 -73.56148 D14 45.89726 D15 -13.14116 D16 3.08286 D17 -178.91074 D18 -58.6286 D19 60.74558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5063 estimate D2E/DX2 ! ! R2 R(1,20) 1.0895 estimate D2E/DX2 ! ! R3 R(1,21) 1.0926 estimate D2E/DX2 ! ! R4 R(1,22) 1.0924 estimate D2E/DX2 ! ! R5 R(2,3) 1.4062 estimate D2E/DX2 ! ! R6 R(2,7) 1.3947 estimate D2E/DX2 ! ! R7 R(3,4) 1.3974 estimate D2E/DX2 ! ! R8 R(3,12) 1.4253 estimate D2E/DX2 ! ! R9 R(4,5) 1.3873 estimate D2E/DX2 ! ! R10 R(4,11) 1.9208 estimate D2E/DX2 ! ! R11 R(5,6) 1.3889 estimate D2E/DX2 ! ! R12 R(5,10) 1.0811 estimate D2E/DX2 ! ! R13 R(6,7) 1.3894 estimate D2E/DX2 ! ! R14 R(6,9) 1.0831 estimate D2E/DX2 ! ! R15 R(7,8) 1.0833 estimate D2E/DX2 ! ! R16 R(12,13) 1.3634 estimate D2E/DX2 ! ! R17 R(12,19) 1.013 estimate D2E/DX2 ! ! R18 R(13,14) 1.5102 estimate D2E/DX2 ! ! R19 R(13,18) 1.2295 estimate D2E/DX2 ! ! R20 R(14,15) 1.0871 estimate D2E/DX2 ! ! R21 R(14,16) 1.0927 estimate D2E/DX2 ! ! R22 R(14,17) 1.0904 estimate D2E/DX2 ! ! A1 A(2,1,20) 110.4623 estimate D2E/DX2 ! ! A2 A(2,1,21) 111.2941 estimate D2E/DX2 ! ! A3 A(2,1,22) 111.6413 estimate D2E/DX2 ! ! A4 A(20,1,21) 108.2541 estimate D2E/DX2 ! ! A5 A(20,1,22) 108.1207 estimate D2E/DX2 ! ! A6 A(21,1,22) 106.9105 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.6454 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.6375 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.7164 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.2382 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.5305 estimate D2E/DX2 ! ! A12 A(4,3,12) 121.2043 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.6976 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.1597 estimate D2E/DX2 ! ! A15 A(5,4,11) 118.1403 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.7855 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.4012 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.8126 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.3454 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.4971 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.1564 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.2036 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.1049 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.6914 estimate D2E/DX2 ! ! A25 A(3,12,13) 127.1825 estimate D2E/DX2 ! ! A26 A(3,12,19) 118.0827 estimate D2E/DX2 ! ! A27 A(13,12,19) 114.7254 estimate D2E/DX2 ! ! A28 A(12,13,14) 117.3811 estimate D2E/DX2 ! ! A29 A(12,13,18) 120.4239 estimate D2E/DX2 ! ! A30 A(14,13,18) 122.1924 estimate D2E/DX2 ! ! A31 A(13,14,15) 108.6891 estimate D2E/DX2 ! ! A32 A(13,14,16) 109.7485 estimate D2E/DX2 ! ! A33 A(13,14,17) 112.0637 estimate D2E/DX2 ! ! A34 A(15,14,16) 108.8971 estimate D2E/DX2 ! ! A35 A(15,14,17) 109.8138 estimate D2E/DX2 ! ! A36 A(16,14,17) 107.5807 estimate D2E/DX2 ! ! D1 D(20,1,2,3) -178.9107 estimate D2E/DX2 ! ! D2 D(20,1,2,7) 0.7865 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -58.6286 estimate D2E/DX2 ! ! D4 D(21,1,2,7) 121.0687 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 60.7456 estimate D2E/DX2 ! ! D6 D(22,1,2,7) -119.5572 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 178.5399 estimate D2E/DX2 ! ! D8 D(1,2,3,12) 0.4055 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -1.1631 estimate D2E/DX2 ! ! D10 D(7,2,3,12) -179.2975 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -179.4196 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.4824 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.2834 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -179.8146 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 1.3293 estimate D2E/DX2 ! ! D16 D(2,3,4,11) -178.0895 estimate D2E/DX2 ! ! D17 D(12,3,4,5) 179.4314 estimate D2E/DX2 ! ! D18 D(12,3,4,11) 0.0127 estimate D2E/DX2 ! ! D19 D(2,3,12,13) 0.0 estimate D2E/DX2 ! ! D20 D(2,3,12,19) -178.8204 estimate D2E/DX2 ! ! D21 D(4,3,12,13) -178.0967 estimate D2E/DX2 ! ! D22 D(4,3,12,19) 3.0829 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.5681 estimate D2E/DX2 ! ! D24 D(3,4,5,10) 179.7285 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.862 estimate D2E/DX2 ! ! D26 D(11,4,5,10) -0.8415 estimate D2E/DX2 ! ! D27 D(4,5,6,7) -0.3427 estimate D2E/DX2 ! ! D28 D(4,5,6,9) -179.9704 estimate D2E/DX2 ! ! D29 D(10,5,6,7) 179.3594 estimate D2E/DX2 ! ! D30 D(10,5,6,9) -0.2682 estimate D2E/DX2 ! ! D31 D(5,6,7,2) 0.4811 estimate D2E/DX2 ! ! D32 D(5,6,7,8) -179.4203 estimate D2E/DX2 ! ! D33 D(9,6,7,2) -179.8937 estimate D2E/DX2 ! ! D34 D(9,6,7,8) 0.2049 estimate D2E/DX2 ! ! D35 D(3,12,13,14) 179.4243 estimate D2E/DX2 ! ! D36 D(3,12,13,18) 0.0 estimate D2E/DX2 ! ! D37 D(19,12,13,14) -1.7214 estimate D2E/DX2 ! ! D38 D(19,12,13,18) 178.8543 estimate D2E/DX2 ! ! D39 D(12,13,14,15) 167.4455 estimate D2E/DX2 ! ! D40 D(12,13,14,16) -73.5615 estimate D2E/DX2 ! ! D41 D(12,13,14,17) 45.8973 estimate D2E/DX2 ! ! D42 D(18,13,14,15) -13.1412 estimate D2E/DX2 ! ! D43 D(18,13,14,16) 105.8519 estimate D2E/DX2 ! ! D44 D(18,13,14,17) -134.6894 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 1.506292 3 6 0 1.209777 0.000000 2.223047 4 6 0 1.175663 0.031070 3.619659 5 6 0 -0.022089 0.034590 4.319663 6 6 0 -1.213705 0.018452 3.606298 7 6 0 -1.200012 0.006341 2.217048 8 1 0 -2.135771 0.003316 1.671200 9 1 0 -2.155489 0.021490 4.141121 10 1 0 -0.023986 0.054468 5.400607 11 35 0 2.812013 0.087218 4.623923 12 7 0 2.446303 0.008778 1.514208 13 6 0 2.620909 0.017641 0.162035 14 6 0 4.039726 0.039383 -0.354957 15 1 0 4.025896 -0.179563 -1.419726 16 1 0 4.472837 1.031019 -0.203169 17 1 0 4.675156 -0.680218 0.162131 18 8 0 1.649192 0.018723 -0.591221 19 1 0 3.304478 -0.009801 2.052138 20 1 0 -1.020592 0.019405 -0.380887 21 1 0 0.529940 0.869156 -0.396770 22 1 0 0.496227 -0.885916 -0.402883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506292 0.000000 3 C 2.530909 1.406165 0.000000 4 C 3.805927 2.418568 1.397374 0.000000 5 C 4.319858 2.813671 2.431973 1.387310 0.000000 6 C 3.805103 2.425582 2.790518 2.389439 1.388920 7 C 2.520986 1.394720 2.409805 2.758942 2.410247 8 H 2.711907 2.142131 3.390758 3.842247 3.388655 9 H 4.668563 3.404251 3.873563 3.371734 2.140898 10 H 5.400935 3.894770 3.409109 2.147436 1.081128 11 Br 5.412549 4.199363 2.887728 1.920765 2.850873 12 N 2.877030 2.446331 1.425315 2.459257 3.736870 13 C 2.625972 2.945590 2.497874 3.747543 4.926621 14 C 4.055482 4.448054 3.828350 4.899030 6.192773 15 H 4.272669 4.980126 4.607880 5.793409 7.026566 16 H 4.594622 4.898115 4.194888 5.146384 6.453933 17 H 4.727163 4.911878 4.088878 4.970602 6.313489 18 O 1.752064 2.668285 2.848428 4.237440 5.187506 19 H 3.889851 3.349271 2.101684 2.643982 4.026125 20 H 1.089522 2.145560 3.428614 4.563775 4.805456 21 H 1.092563 2.158220 2.842719 4.153438 4.821408 22 H 1.092430 2.162414 2.861731 4.181308 4.839258 6 7 8 9 10 6 C 0.000000 7 C 1.389371 0.000000 8 H 2.143604 1.083331 0.000000 9 H 1.083052 2.148307 2.470066 0.000000 10 H 2.153200 3.394171 4.286109 2.476025 0.000000 11 Br 4.152914 4.679309 5.762480 4.991342 2.940612 12 N 4.215755 3.713435 4.584766 5.298804 4.605269 13 C 5.154340 4.338507 4.990370 6.216681 5.868514 14 C 6.579553 5.837050 6.499491 7.654785 7.045601 15 H 7.263164 6.369521 6.895898 8.317029 7.935569 16 H 6.919111 6.252090 6.945728 7.989163 7.251026 17 H 6.857778 6.261920 7.009511 7.936150 7.075544 18 O 5.080881 4.000562 4.409619 6.072123 6.221158 19 H 4.778094 4.507536 5.453585 5.846030 4.721762 20 H 3.991859 2.604156 2.335583 4.662248 5.866866 21 H 4.448433 3.251035 3.483130 5.340648 5.880487 22 H 4.451436 3.246134 3.466982 5.338816 5.902155 11 12 13 14 15 11 Br 0.000000 12 N 3.132127 0.000000 13 C 4.466520 1.363429 0.000000 14 C 5.128237 2.456362 1.510230 0.000000 15 H 6.170119 3.337448 2.124816 1.087134 0.000000 16 H 5.191331 2.846262 2.142416 1.092688 1.773493 17 H 4.895697 2.696408 2.169548 1.090402 1.781703 18 O 5.343648 2.251293 1.229484 2.402270 2.524769 19 H 2.620307 1.013005 2.010102 2.517363 3.550085 20 H 6.304092 3.951057 3.681752 5.060423 5.156143 21 H 5.570157 2.839813 2.325832 3.606781 3.790509 22 H 5.619487 2.877240 2.376936 3.662631 3.740517 16 17 18 19 20 16 H 0.000000 17 H 1.761451 0.000000 18 O 3.024616 3.195703 0.000000 19 H 2.744956 2.429063 3.118996 0.000000 20 H 5.588623 5.764190 2.678057 4.962529 0.000000 21 H 3.950965 4.460465 1.419075 3.803653 1.768184 22 H 4.419045 4.221967 1.477556 3.831577 1.766587 21 22 21 H 0.000000 22 H 1.755406 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 2.546504 1.466318 0.010446 2 6 0 1.041978 1.537053 -0.007255 3 6 0 0.269431 0.362357 -0.030866 4 6 0 -1.124330 0.461644 -0.015785 5 6 0 -1.767487 1.690819 -0.005453 6 6 0 -0.998977 2.847728 0.001754 7 6 0 0.388153 2.768956 0.005798 8 1 0 0.977203 3.678019 0.020936 9 1 0 -1.489123 3.813485 0.010330 10 1 0 -2.847320 1.743236 0.001742 11 35 0 -2.204710 -1.126296 0.008011 12 7 0 0.919446 -0.906108 -0.029283 13 6 0 2.261751 -1.144114 -0.006723 14 6 0 2.711450 -2.585802 0.003279 15 1 0 3.778317 -2.619365 -0.202949 16 1 0 2.527341 -3.023166 0.987546 17 1 0 2.174093 -3.187575 -0.730270 18 8 0 3.059599 -0.208925 0.015409 19 1 0 0.342202 -1.737790 -0.064954 20 1 0 2.974482 2.467591 0.047137 21 1 0 2.907287 0.907947 0.877483 22 1 0 2.936606 0.962376 -0.876834 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9074849 0.5501712 0.3439896 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 975.6543232930 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= 1.03D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 4.21D-07 NBFU= 409 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= 10145763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1754 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 956 476. Error on total polarization charges = 0.02110 SCF Done: E(RB3LYP) = -3053.06875515 A.U. after 15 cycles NFock= 15 Conv=0.96D-08 -V/T= 2.0012 ********************************************************************** 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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83236 -62.48658 -56.30637 -56.30253 -56.30250 Alpha occ. eigenvalues -- -19.09625 -14.36859 -10.29564 -10.24204 -10.24142 Alpha occ. eigenvalues -- -10.19511 -10.18926 -10.18211 -10.17947 -10.17926 Alpha occ. eigenvalues -- -10.14026 -8.70496 -6.53580 -6.52352 -6.52349 Alpha occ. eigenvalues -- -2.64623 -2.64265 -2.64254 -2.63281 -2.63276 Alpha occ. eigenvalues -- -1.09067 -0.96404 -0.88164 -0.82311 -0.79513 Alpha occ. eigenvalues -- -0.75228 -0.73437 -0.70642 -0.65138 -0.62153 Alpha occ. eigenvalues -- -0.57479 -0.55369 -0.53521 -0.50030 -0.48244 Alpha occ. eigenvalues -- -0.46867 -0.45898 -0.43080 -0.42989 -0.41409 Alpha occ. eigenvalues -- -0.41334 -0.40783 -0.39581 -0.36936 -0.36333 Alpha occ. eigenvalues -- -0.34084 -0.33174 -0.31282 -0.30894 -0.25411 Alpha occ. eigenvalues -- -0.22516 -0.17983 Alpha virt. eigenvalues -- -0.04997 -0.02689 -0.02446 -0.00470 0.01375 Alpha virt. eigenvalues -- 0.01573 0.01951 0.03116 0.03405 0.04011 Alpha virt. eigenvalues -- 0.04168 0.05416 0.05665 0.06141 0.06283 Alpha virt. eigenvalues -- 0.06853 0.07840 0.08633 0.08707 0.09555 Alpha virt. eigenvalues -- 0.09862 0.10677 0.10712 0.10882 0.12578 Alpha virt. eigenvalues -- 0.13435 0.13519 0.13882 0.14826 0.14989 Alpha virt. eigenvalues -- 0.15596 0.16122 0.16535 0.17183 0.17487 Alpha virt. eigenvalues -- 0.17790 0.18447 0.19189 0.19610 0.20180 Alpha virt. eigenvalues -- 0.20299 0.20854 0.21346 0.21500 0.22501 Alpha virt. eigenvalues -- 0.22632 0.23643 0.24143 0.24193 0.24491 Alpha virt. eigenvalues -- 0.24810 0.25090 0.25810 0.26435 0.26880 Alpha virt. eigenvalues -- 0.27566 0.27896 0.29295 0.30459 0.31204 Alpha virt. eigenvalues -- 0.31572 0.32150 0.33212 0.33483 0.34157 Alpha virt. eigenvalues -- 0.34479 0.35117 0.35972 0.37337 0.38302 Alpha virt. eigenvalues -- 0.39952 0.40729 0.41343 0.42854 0.44092 Alpha virt. eigenvalues -- 0.44330 0.45208 0.45804 0.46350 0.47930 Alpha virt. eigenvalues -- 0.48793 0.50598 0.51445 0.51939 0.52224 Alpha virt. eigenvalues -- 0.53279 0.53539 0.54890 0.56537 0.56855 Alpha virt. eigenvalues -- 0.57368 0.57809 0.58148 0.59036 0.61312 Alpha virt. eigenvalues -- 0.61509 0.61947 0.62419 0.63332 0.63746 Alpha virt. eigenvalues -- 0.65404 0.65995 0.66893 0.67576 0.68211 Alpha virt. eigenvalues -- 0.68693 0.69128 0.70910 0.71055 0.71888 Alpha virt. eigenvalues -- 0.73066 0.73350 0.75387 0.76665 0.76767 Alpha virt. eigenvalues -- 0.77662 0.78803 0.79117 0.79611 0.81112 Alpha virt. eigenvalues -- 0.81736 0.82698 0.82987 0.83181 0.84113 Alpha virt. eigenvalues -- 0.86506 0.87357 0.88537 0.89803 0.91073 Alpha virt. eigenvalues -- 0.91822 0.95272 0.96822 0.97378 0.98509 Alpha virt. eigenvalues -- 0.99476 1.00943 1.02872 1.05489 1.06392 Alpha virt. eigenvalues -- 1.09174 1.10956 1.11370 1.12279 1.12514 Alpha virt. eigenvalues -- 1.13339 1.15246 1.17316 1.18434 1.19205 Alpha virt. eigenvalues -- 1.22105 1.24570 1.25544 1.26109 1.28152 Alpha virt. eigenvalues -- 1.29503 1.29959 1.30117 1.31002 1.31535 Alpha virt. eigenvalues -- 1.32148 1.35042 1.35961 1.36638 1.40467 Alpha virt. eigenvalues -- 1.42236 1.42799 1.44887 1.45378 1.48729 Alpha virt. eigenvalues -- 1.49964 1.51958 1.53056 1.56860 1.57828 Alpha virt. eigenvalues -- 1.59376 1.59996 1.63179 1.63463 1.64524 Alpha virt. eigenvalues -- 1.68513 1.70753 1.71545 1.75027 1.76131 Alpha virt. eigenvalues -- 1.78364 1.81980 1.83448 1.84973 1.86056 Alpha virt. eigenvalues -- 1.87469 1.89309 1.90919 1.91683 1.95027 Alpha virt. eigenvalues -- 1.96582 1.98000 2.01607 2.02561 2.05170 Alpha virt. eigenvalues -- 2.05917 2.09545 2.11376 2.15196 2.17079 Alpha virt. eigenvalues -- 2.19179 2.20782 2.23192 2.26214 2.26582 Alpha virt. eigenvalues -- 2.27157 2.27653 2.33645 2.34811 2.35583 Alpha virt. eigenvalues -- 2.38992 2.39663 2.44508 2.48253 2.52037 Alpha virt. eigenvalues -- 2.53067 2.54158 2.57035 2.61736 2.63723 Alpha virt. eigenvalues -- 2.64597 2.67520 2.68224 2.70884 2.71874 Alpha virt. eigenvalues -- 2.76977 2.77578 2.78907 2.79329 2.80664 Alpha virt. eigenvalues -- 2.81151 2.83994 2.86548 2.88667 2.90761 Alpha virt. eigenvalues -- 2.91232 2.94369 2.97191 3.02317 3.04935 Alpha virt. eigenvalues -- 3.07008 3.09786 3.13905 3.14883 3.17596 Alpha virt. eigenvalues -- 3.19116 3.21609 3.22090 3.25046 3.26107 Alpha virt. eigenvalues -- 3.27933 3.28596 3.30970 3.33054 3.33194 Alpha virt. eigenvalues -- 3.36390 3.38394 3.38728 3.40456 3.42633 Alpha virt. eigenvalues -- 3.43074 3.45820 3.46541 3.49225 3.49972 Alpha virt. eigenvalues -- 3.51180 3.52028 3.54727 3.55078 3.57493 Alpha virt. eigenvalues -- 3.58225 3.59543 3.62156 3.62879 3.63221 Alpha virt. eigenvalues -- 3.66848 3.69399 3.71704 3.72891 3.74881 Alpha virt. eigenvalues -- 3.76067 3.76294 3.80072 3.81384 3.82684 Alpha virt. eigenvalues -- 3.90900 3.92167 3.93460 3.94589 3.97838 Alpha virt. eigenvalues -- 3.99091 4.02700 4.08853 4.13003 4.17996 Alpha virt. eigenvalues -- 4.20953 4.22975 4.26515 4.29386 4.38962 Alpha virt. eigenvalues -- 4.40639 4.45449 4.54627 4.63737 4.73158 Alpha virt. eigenvalues -- 4.88243 4.98524 5.03845 5.05223 5.11909 Alpha virt. eigenvalues -- 5.20040 5.28539 5.34577 5.47825 5.53641 Alpha virt. eigenvalues -- 5.75974 6.13222 6.18796 6.24006 6.27873 Alpha virt. eigenvalues -- 6.41968 6.45640 6.98647 6.99090 7.14151 Alpha virt. eigenvalues -- 7.25509 7.39467 7.56299 7.58002 7.69854 Alpha virt. eigenvalues -- 7.89782 23.66299 23.98201 23.98776 24.01831 Alpha virt. eigenvalues -- 24.09371 24.09853 24.14313 24.19431 24.28753 Alpha virt. eigenvalues -- 35.72517 48.11874 50.14097 289.77049 289.90865 Alpha virt. eigenvalues -- 290.122171020.96171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.802021 -1.046462 -0.081096 -0.148498 0.267750 -0.532033 2 C -1.046462 14.344384 -4.644839 -0.642363 -3.218016 0.911258 3 C -0.081096 -4.644839 13.347614 0.456044 -0.459732 -0.371177 4 C -0.148498 -0.642363 0.456044 7.496757 -0.980027 -0.054717 5 C 0.267750 -3.218016 -0.459732 -0.980027 10.191395 -0.419298 6 C -0.532033 0.911258 -0.371177 -0.054717 -0.419298 7.066108 7 C 0.275907 -1.796703 -1.142804 -0.116001 0.919344 -1.065271 8 H 0.007026 -0.059431 -0.003516 0.005197 0.018765 -0.053528 9 H 0.003849 0.005876 -0.005897 0.020162 -0.060017 0.415877 10 H -0.000443 -0.008052 -0.017880 -0.118720 0.496628 -0.047254 11 Br 0.009627 0.088651 0.208848 -0.409995 0.128992 0.036119 12 N 0.252779 0.050031 -0.380426 0.033406 0.047386 -0.051060 13 C -0.093058 0.229122 0.048367 -0.039152 -0.131899 0.062037 14 C -0.393691 0.520165 -0.375349 -0.077599 -0.055811 0.048593 15 H -0.010728 -0.000522 0.002597 0.001448 -0.000019 0.000167 16 H 0.007301 -0.009944 0.003972 0.003866 0.000730 -0.000267 17 H 0.012495 -0.006018 0.014600 -0.004389 -0.000106 -0.000459 18 O -1.442965 0.376690 -0.161865 -0.036368 -0.040422 0.155891 19 H 0.005086 0.046577 -0.007134 -0.040460 -0.035700 0.004117 20 H 0.059049 0.009015 0.143927 -0.008209 -0.010588 0.098692 21 H 0.873431 -0.010691 -0.155152 -0.000916 0.011336 -0.059866 22 H 0.847289 0.000365 -0.165619 -0.005151 0.007204 -0.053444 7 8 9 10 11 12 1 C 0.275907 0.007026 0.003849 -0.000443 0.009627 0.252779 2 C -1.796703 -0.059431 0.005876 -0.008052 0.088651 0.050031 3 C -1.142804 -0.003516 -0.005897 -0.017880 0.208848 -0.380426 4 C -0.116001 0.005197 0.020162 -0.118720 -0.409995 0.033406 5 C 0.919344 0.018765 -0.060017 0.496628 0.128992 0.047386 6 C -1.065271 -0.053528 0.415877 -0.047254 0.036119 -0.051060 7 C 9.050395 0.422555 -0.035865 0.037484 0.016732 0.108934 8 H 0.422555 0.553292 -0.004993 -0.000349 0.000090 0.000156 9 H -0.035865 -0.004993 0.557304 -0.005141 0.000034 0.000506 10 H 0.037484 -0.000349 -0.005141 0.535048 -0.009742 0.000710 11 Br 0.016732 0.000090 0.000034 -0.009742 35.006037 -0.039294 12 N 0.108934 0.000156 0.000506 0.000710 -0.039294 6.832745 13 C -0.165591 -0.000143 -0.000614 0.000970 0.015151 0.318024 14 C -0.005388 0.000020 -0.000064 0.000167 -0.005620 -0.106871 15 H 0.000395 0.000000 -0.000000 0.000000 -0.000010 0.002067 16 H -0.000694 0.000000 0.000000 0.000000 -0.000227 -0.001558 17 H -0.000920 0.000000 0.000000 -0.000000 0.000163 -0.003451 18 O 0.094485 -0.000836 -0.000050 -0.000019 -0.004741 -0.117418 19 H -0.005834 0.000026 0.000001 -0.000084 0.031081 0.365258 20 H -0.086218 0.002842 -0.000175 -0.000001 -0.000385 -0.016769 21 H -0.018729 0.000746 0.000038 -0.000001 0.001195 0.049494 22 H -0.012241 0.000769 0.000036 -0.000001 0.001142 0.042221 13 14 15 16 17 18 1 C -0.093058 -0.393691 -0.010728 0.007301 0.012495 -1.442965 2 C 0.229122 0.520165 -0.000522 -0.009944 -0.006018 0.376690 3 C 0.048367 -0.375349 0.002597 0.003972 0.014600 -0.161865 4 C -0.039152 -0.077599 0.001448 0.003866 -0.004389 -0.036368 5 C -0.131899 -0.055811 -0.000019 0.000730 -0.000106 -0.040422 6 C 0.062037 0.048593 0.000167 -0.000267 -0.000459 0.155891 7 C -0.165591 -0.005388 0.000395 -0.000694 -0.000920 0.094485 8 H -0.000143 0.000020 0.000000 0.000000 0.000000 -0.000836 9 H -0.000614 -0.000064 -0.000000 0.000000 0.000000 -0.000050 10 H 0.000970 0.000167 0.000000 0.000000 -0.000000 -0.000019 11 Br 0.015151 -0.005620 -0.000010 -0.000227 0.000163 -0.004741 12 N 0.318024 -0.106871 0.002067 -0.001558 -0.003451 -0.117418 13 C 5.474259 -0.453682 -0.088937 0.013965 -0.013868 -0.005400 14 C -0.453682 6.157272 0.471680 0.352003 0.369465 0.208856 15 H -0.088937 0.471680 0.512798 -0.023700 -0.025543 0.006216 16 H 0.013965 0.352003 -0.023700 0.514066 -0.025380 -0.002509 17 H -0.013868 0.369465 -0.025543 -0.025380 0.528419 -0.001092 18 O -0.005400 0.208856 0.006216 -0.002509 -0.001092 10.080737 19 H -0.043230 0.014793 -0.000529 0.001002 0.003077 0.007682 20 H 0.021438 0.013536 0.000100 -0.000027 -0.000040 0.170563 21 H 0.057260 -0.037233 -0.000963 0.000984 0.000414 -0.541888 22 H 0.049285 -0.038866 -0.001089 0.000145 0.001128 -0.492075 19 20 21 22 1 C 0.005086 0.059049 0.873431 0.847289 2 C 0.046577 0.009015 -0.010691 0.000365 3 C -0.007134 0.143927 -0.155152 -0.165619 4 C -0.040460 -0.008209 -0.000916 -0.005151 5 C -0.035700 -0.010588 0.011336 0.007204 6 C 0.004117 0.098692 -0.059866 -0.053444 7 C -0.005834 -0.086218 -0.018729 -0.012241 8 H 0.000026 0.002842 0.000746 0.000769 9 H 0.000001 -0.000175 0.000038 0.000036 10 H -0.000084 -0.000001 -0.000001 -0.000001 11 Br 0.031081 -0.000385 0.001195 0.001142 12 N 0.365258 -0.016769 0.049494 0.042221 13 C -0.043230 0.021438 0.057260 0.049285 14 C 0.014793 0.013536 -0.037233 -0.038866 15 H -0.000529 0.000100 -0.000963 -0.001089 16 H 0.001002 -0.000027 0.000984 0.000145 17 H 0.003077 -0.000040 0.000414 0.001128 18 O 0.007682 0.170563 -0.541888 -0.492075 19 H 0.388588 -0.000014 0.000200 0.000332 20 H -0.000014 0.785494 -0.118079 -0.114314 21 H 0.000200 -0.118079 0.844836 0.069337 22 H 0.000332 -0.114314 0.069337 0.823852 Mulliken charges: 1 1 C -0.674636 2 C 0.860907 3 C -0.253485 4 C 0.665686 5 C -0.677895 6 C -0.090486 7 C -0.473973 8 H 0.111312 9 H 0.109135 10 H 0.136679 11 Br -0.073847 12 N -0.386869 13 C 0.745698 14 C -0.606378 15 H 0.154574 16 H 0.166272 17 H 0.151505 18 O -0.253474 19 H 0.265166 20 H 0.050164 21 H 0.034249 22 H 0.039697 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.550526 2 C 0.860907 3 C -0.253485 4 C 0.665686 5 C -0.541216 6 C 0.018649 7 C -0.362660 11 Br -0.073847 12 N -0.121703 13 C 0.745698 14 C -0.134027 18 O -0.253474 Electronic spatial extent (au): = 2966.4504 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4495 Y= -3.1604 Z= -0.0602 Tot= 3.4775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.6185 YY= -73.2034 ZZ= -87.3302 XY= -10.7841 XZ= -0.1525 YZ= 0.0745 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5678 YY= 10.8473 ZZ= -3.2795 XY= -10.7841 XZ= -0.1525 YZ= 0.0745 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -102.5085 YYY= -51.9710 ZZZ= 0.6921 XYY= -19.4729 XXY= -31.9363 XXZ= -0.6057 XZZ= -16.4959 YZZ= -23.5309 YYZ= 0.3147 XYZ= -0.3184 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2175.4791 YYYY= -1408.2630 ZZZZ= -116.2887 XXXY= -12.5775 XXXZ= -6.4643 YYYX= 3.7339 YYYZ= 1.4206 ZZZX= 0.3314 ZZZY= -1.9046 XXYY= -554.3682 XXZZ= -372.5067 YYZZ= -292.9150 XXYZ= -0.2587 YYXZ= 0.4854 ZZXY= 17.8050 N-N= 9.756543232930D+02 E-N=-9.219801130690D+03 KE= 3.049276862890D+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 -0.147989373 0.000059630 0.031172911 2 6 -0.008759404 -0.000818652 -0.000873363 3 6 0.002551642 0.002903157 -0.003498452 4 6 0.002876010 -0.000551234 -0.005762185 5 6 -0.004962569 -0.000095995 -0.001395169 6 6 0.000085769 0.000359675 0.006862423 7 6 0.005955674 -0.000356173 -0.001289698 8 1 0.001116442 -0.000103780 -0.000385449 9 1 0.000041383 0.000026084 0.000365435 10 1 0.000444369 -0.000058711 -0.000038582 11 35 0.002121954 -0.000382911 0.000805152 12 7 0.008322234 -0.001116874 0.005771757 13 6 0.014896331 -0.000874940 -0.009418064 14 6 0.002893000 0.000846241 0.006238476 15 1 -0.000307356 -0.000141837 0.000665661 16 1 0.000455111 0.000930499 -0.000004919 17 1 0.001364421 -0.001089962 0.000607923 18 8 0.279915594 -0.003469143 -0.064065169 19 1 -0.004779489 0.000270506 0.003522474 20 1 -0.024601031 -0.001110162 0.010422581 21 1 -0.070185608 0.028397233 0.011112772 22 1 -0.061455105 -0.023622651 0.009183486 ------------------------------------------------------------------- Cartesian Forces: Max 0.279915594 RMS 0.042121867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.885445060 RMS 0.182770349 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 --- 0.00631 0.00683 0.01235 0.01357 0.01517 Eigenvalues --- 0.01755 0.01858 0.02068 0.02176 0.02181 Eigenvalues --- 0.02189 0.02193 0.02232 0.02233 0.02247 Eigenvalues --- 0.07131 0.07152 0.07193 0.07485 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17273 Eigenvalues --- 0.22001 0.22083 0.23472 0.24905 0.24986 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.31327 Eigenvalues --- 0.31726 0.34504 0.34518 0.34533 0.34766 Eigenvalues --- 0.34868 0.35146 0.35595 0.35628 0.35858 Eigenvalues --- 0.41670 0.41976 0.42633 0.45473 0.45681 Eigenvalues --- 0.46720 0.47079 0.47605 0.52260 0.91302 RFO step: Lambda=-1.72245260D+00 EMin= 6.30624648D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.322 Iteration 1 RMS(Cart)= 0.25328997 RMS(Int)= 0.01125158 Iteration 2 RMS(Cart)= 0.05345152 RMS(Int)= 0.00048929 Iteration 3 RMS(Cart)= 0.00115170 RMS(Int)= 0.00003464 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00003464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84648 -0.06189 0.00000 -0.00976 -0.00976 2.83672 R2 2.05890 0.01938 0.00000 0.00301 0.00301 2.06191 R3 2.06465 -0.01549 0.00000 -0.00241 -0.00241 2.06224 R4 2.06439 -0.01215 0.00000 -0.00189 -0.00189 2.06250 R5 2.65727 0.33376 0.00000 0.04995 0.05001 2.70727 R6 2.63564 0.03336 0.00000 0.00505 0.00503 2.64067 R7 2.64065 0.05805 0.00000 0.00883 0.00890 2.64955 R8 2.69346 0.29082 0.00000 0.04374 0.04374 2.73720 R9 2.62164 -0.03412 0.00000 -0.00513 -0.00512 2.61652 R10 3.62972 0.00222 0.00000 0.00038 0.00038 3.63010 R11 2.62468 -0.10462 0.00000 -0.01575 -0.01580 2.60888 R12 2.04304 -0.00004 0.00000 -0.00001 -0.00001 2.04303 R13 2.62553 -0.05854 0.00000 -0.00885 -0.00892 2.61661 R14 2.04667 0.00014 0.00000 0.00002 0.00002 2.04669 R15 2.04720 -0.00077 0.00000 -0.00012 -0.00012 2.04708 R16 2.57651 0.10373 0.00000 0.01487 0.01487 2.59137 R17 1.91430 -0.00218 0.00000 -0.00032 -0.00032 1.91398 R18 2.85392 0.00158 0.00000 0.00025 0.00025 2.85417 R19 2.32339 -0.18198 0.00000 -0.02222 -0.02222 2.30117 R20 2.05439 -0.00062 0.00000 -0.00010 -0.00010 2.05429 R21 2.06488 0.00102 0.00000 0.00016 0.00016 2.06504 R22 2.06056 0.00180 0.00000 0.00028 0.00028 2.06084 A1 1.92793 -0.05030 0.00000 -0.00883 -0.00884 1.91909 A2 1.94245 0.00971 0.00000 0.00177 0.00175 1.94420 A3 1.94851 0.01230 0.00000 0.00222 0.00220 1.95071 A4 1.88939 -0.01274 0.00000 -0.00240 -0.00242 1.88697 A5 1.88706 -0.01070 0.00000 -0.00203 -0.00204 1.88502 A6 1.86594 0.05363 0.00000 0.00960 0.00957 1.87551 A7 2.10566 0.51680 0.00000 0.08400 0.08398 2.18964 A8 2.10552 -0.46676 0.00000 -0.07645 -0.07647 2.02905 A9 2.07199 -0.05005 0.00000 -0.00755 -0.00751 2.06448 A10 2.08110 -0.20657 0.00000 -0.03293 -0.03280 2.04830 A11 2.08620 0.88545 0.00000 0.14407 0.14401 2.23021 A12 2.11541 -0.67869 0.00000 -0.11111 -0.11117 2.00425 A13 2.12402 0.16673 0.00000 0.02731 0.02739 2.15141 A14 2.09718 -0.08418 0.00000 -0.01379 -0.01383 2.08335 A15 2.06194 -0.08250 0.00000 -0.01352 -0.01355 2.04838 A16 2.07320 -0.00058 0.00000 -0.00079 -0.00084 2.07236 A17 2.10140 -0.00016 0.00000 0.00032 0.00034 2.10174 A18 2.10858 0.00076 0.00000 0.00048 0.00050 2.10908 A19 2.10042 -0.02724 0.00000 -0.00536 -0.00548 2.09495 A20 2.08562 0.01328 0.00000 0.00262 0.00268 2.08830 A21 2.09713 0.01396 0.00000 0.00274 0.00280 2.09992 A22 2.11540 0.11769 0.00000 0.01931 0.01923 2.13463 A23 2.07877 -0.05976 0.00000 -0.00981 -0.00977 2.06900 A24 2.08901 -0.05793 0.00000 -0.00950 -0.00946 2.07955 A25 2.21975 0.85815 0.00000 0.14215 0.14215 2.36190 A26 2.06093 -0.43421 0.00000 -0.07195 -0.07195 1.98898 A27 2.00234 -0.42382 0.00000 -0.07018 -0.07018 1.93216 A28 2.04869 -0.18736 0.00000 -0.03056 -0.03056 2.01812 A29 2.10179 0.35167 0.00000 0.05737 0.05737 2.15916 A30 2.13266 -0.16430 0.00000 -0.02680 -0.02680 2.10586 A31 1.89698 -0.00069 0.00000 -0.00012 -0.00012 1.89686 A32 1.91547 0.00018 0.00000 0.00003 0.00003 1.91550 A33 1.95588 0.00068 0.00000 0.00012 0.00012 1.95600 A34 1.90061 0.00015 0.00000 0.00002 0.00002 1.90064 A35 1.91661 -0.00012 0.00000 -0.00002 -0.00002 1.91659 A36 1.87764 -0.00020 0.00000 -0.00003 -0.00003 1.87761 D1 -3.12258 -0.00150 0.00000 -0.00031 -0.00030 -3.12289 D2 0.01373 -0.00318 0.00000 -0.00058 -0.00059 0.01314 D3 -1.02326 -0.04481 0.00000 -0.00808 -0.00808 -1.03134 D4 2.11305 -0.04649 0.00000 -0.00835 -0.00836 2.10469 D5 1.06021 0.03797 0.00000 0.00677 0.00679 1.06700 D6 -2.08667 0.03630 0.00000 0.00650 0.00650 -2.08016 D7 3.11611 -0.00426 0.00000 -0.00074 -0.00071 3.11540 D8 0.00708 0.00221 0.00000 0.00019 0.00013 0.00721 D9 -0.02030 -0.00133 0.00000 -0.00026 -0.00022 -0.02052 D10 -3.12933 0.00515 0.00000 0.00067 0.00062 -3.12872 D11 -3.13146 0.00567 0.00000 0.00096 0.00092 -3.13054 D12 0.00842 0.00173 0.00000 0.00030 0.00027 0.00869 D13 0.00495 0.00575 0.00000 0.00097 0.00096 0.00590 D14 -3.13836 0.00182 0.00000 0.00031 0.00030 -3.13805 D15 0.02320 -0.00140 0.00000 -0.00021 -0.00023 0.02297 D16 -3.10825 -0.00708 0.00000 -0.00119 -0.00120 -3.10945 D17 3.13167 0.02226 0.00000 0.00379 0.00381 3.13548 D18 0.00022 0.01658 0.00000 0.00281 0.00283 0.00306 D19 -0.00000 -0.00344 0.00000 -0.00061 -0.00068 -0.00068 D20 -3.12101 -0.00462 0.00000 -0.00080 -0.00087 -3.12188 D21 -3.10837 -0.00665 0.00000 -0.00129 -0.00122 -3.10959 D22 0.05381 -0.00784 0.00000 -0.00148 -0.00141 0.05240 D23 -0.00991 0.00235 0.00000 0.00040 0.00042 -0.00950 D24 3.13685 -0.00157 0.00000 -0.00026 -0.00025 3.13660 D25 3.12173 0.00787 0.00000 0.00135 0.00136 3.12310 D26 -0.01469 0.00396 0.00000 0.00069 0.00069 -0.01399 D27 -0.00598 -0.00289 0.00000 -0.00048 -0.00047 -0.00645 D28 -3.14108 -0.00247 0.00000 -0.00041 -0.00042 -3.14149 D29 3.13041 0.00104 0.00000 0.00019 0.00020 3.13062 D30 -0.00468 0.00146 0.00000 0.00026 0.00026 -0.00443 D31 0.00840 -0.00211 0.00000 -0.00035 -0.00037 0.00803 D32 -3.13147 0.00185 0.00000 0.00031 0.00029 -3.13119 D33 -3.13974 -0.00254 0.00000 -0.00042 -0.00042 -3.14016 D34 0.00358 0.00142 0.00000 0.00024 0.00024 0.00381 D35 3.13154 -0.00289 0.00000 -0.00050 -0.00051 3.13104 D36 -0.00000 -0.00327 0.00000 -0.00062 -0.00062 -0.00062 D37 -0.03004 -0.00247 0.00000 -0.00044 -0.00044 -0.03048 D38 3.12160 -0.00285 0.00000 -0.00055 -0.00055 3.12104 D39 2.92247 -0.00191 0.00000 -0.00034 -0.00034 2.92213 D40 -1.28389 -0.00204 0.00000 -0.00036 -0.00036 -1.28425 D41 0.80106 -0.00173 0.00000 -0.00031 -0.00031 0.80075 D42 -0.22936 0.00166 0.00000 0.00029 0.00029 -0.22906 D43 1.84746 0.00153 0.00000 0.00027 0.00027 1.84774 D44 -2.35077 0.00184 0.00000 0.00033 0.00033 -2.35045 Item Value Threshold Converged? Maximum Force 0.885445 0.000450 NO RMS Force 0.182770 0.000300 NO Maximum Displacement 1.003808 0.001800 NO RMS Displacement 0.300919 0.001200 NO Predicted change in Energy=-5.427872D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438993 -0.003015 -0.032526 2 6 0 -0.160609 -0.002408 1.442560 3 6 0 1.140216 -0.000366 2.042786 4 6 0 1.203688 0.032521 3.443046 5 6 0 0.081663 0.035943 4.254325 6 6 0 -1.165448 0.017082 3.662463 7 6 0 -1.277427 0.002988 2.282420 8 1 0 -2.263073 -0.001900 1.833036 9 1 0 -2.053119 0.019559 4.282998 10 1 0 0.184225 0.057285 5.330362 11 35 0 2.918295 0.090778 4.307242 12 7 0 2.425587 0.009743 1.375129 13 6 0 2.846539 0.019366 0.070078 14 6 0 4.342935 0.042174 -0.133562 15 1 0 4.555729 -0.176191 -1.177012 16 1 0 4.733302 1.034035 0.107220 17 1 0 4.854597 -0.677450 0.506472 18 8 0 2.089963 0.020613 -0.884097 19 1 0 3.217242 -0.008968 2.006607 20 1 0 -1.515715 0.014519 -0.208296 21 1 0 -0.001253 0.869377 -0.520608 22 1 0 -0.031874 -0.890133 -0.520886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501125 0.000000 3 C 2.607839 1.432627 0.000000 4 C 3.844381 2.421667 1.402083 0.000000 5 C 4.318529 2.822444 2.452092 1.384602 0.000000 6 C 3.765779 2.436812 2.817755 2.379325 1.380559 7 C 2.462110 1.397382 2.429492 2.739316 2.395124 8 H 2.609137 2.138417 3.409747 3.822531 3.370736 9 H 4.607566 3.413234 3.900812 3.363402 2.135037 10 H 5.399316 3.903522 3.424237 2.145199 1.081125 11 Br 5.487600 4.206511 2.880561 1.920965 2.837655 12 N 3.191782 2.587103 1.448463 2.402048 3.712739 13 C 3.287209 3.305619 2.608353 3.751806 5.015250 14 C 4.783209 4.771589 3.872430 4.758896 6.116538 15 H 5.127093 5.397796 4.697206 5.711801 7.040006 16 H 5.277086 5.177616 4.210305 4.958724 6.311292 17 H 5.363532 5.146284 4.076191 4.738846 6.110338 18 O 2.668586 3.237119 3.077191 4.416989 5.516964 19 H 4.186424 3.424627 2.077359 2.473758 3.858252 20 H 1.091116 2.135866 3.481603 4.552776 4.739943 21 H 1.091288 2.153934 2.937753 4.226436 4.847832 22 H 1.091430 2.158645 2.955992 4.253311 4.865505 6 7 8 9 10 6 C 0.000000 7 C 1.384651 0.000000 8 H 2.133528 1.083267 0.000000 9 H 1.083064 2.145760 2.459035 0.000000 10 H 2.145955 3.380729 4.268965 2.470648 0.000000 11 Br 4.134988 4.659580 5.742548 4.971983 2.919423 12 N 4.257638 3.812549 4.710981 5.339906 4.546409 13 C 5.385283 4.679938 5.405239 6.461837 5.895757 14 C 6.689748 6.117759 6.892663 7.772774 6.866554 15 H 7.495982 6.784208 7.455658 8.574782 7.842861 16 H 6.961983 6.474829 7.280169 8.032546 6.994952 17 H 6.832540 6.420180 7.271683 7.903449 6.754415 18 O 5.591863 4.622387 5.131495 6.622990 6.500207 19 H 4.685138 4.503139 5.483068 5.741034 4.500104 20 H 3.886576 2.502115 2.173902 4.523334 5.793821 21 H 4.424912 3.199409 3.378550 5.292162 5.909971 22 H 4.428141 3.194932 3.362760 5.290583 5.931391 11 12 13 14 15 11 Br 0.000000 12 N 2.974325 0.000000 13 C 4.238373 1.371296 0.000000 14 C 4.663979 2.439964 1.510362 0.000000 15 H 5.729703 3.329489 2.124807 1.087084 0.000000 16 H 4.671634 2.825299 2.142617 1.092772 1.773536 17 H 4.334200 2.669624 2.169860 1.090551 1.781769 18 O 5.257476 2.284046 1.217727 2.374795 2.490890 19 H 2.322120 1.012834 1.971895 2.418703 3.457591 20 H 6.329008 4.247483 4.371129 5.859192 6.151196 21 H 5.695446 3.197239 3.030073 4.439149 4.721246 22 H 5.742516 3.231680 3.075985 4.489785 4.688957 16 17 18 19 20 16 H 0.000000 17 H 1.761618 0.000000 18 O 2.999496 3.172409 0.000000 19 H 2.644610 2.319096 3.102870 0.000000 20 H 6.339493 6.447526 3.668468 5.225632 0.000000 21 H 4.778837 5.198735 2.285981 4.185333 1.766895 22 H 5.177242 4.997829 2.337428 4.209682 1.765756 21 22 21 H 0.000000 22 H 1.759777 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 2.294883 2.168328 0.015452 2 6 0 0.831630 1.833976 -0.006395 3 6 0 0.281635 0.511329 -0.029447 4 6 0 -1.115467 0.394113 -0.015183 5 6 0 -1.969064 1.484264 -0.006977 6 6 0 -1.425167 2.753157 -0.001569 7 6 0 -0.050350 2.917808 0.003352 8 1 0 0.361018 3.919829 0.017410 9 1 0 -2.079196 3.616425 0.004964 10 1 0 -3.040569 1.340501 -0.000668 11 35 0 -1.914070 -1.352813 0.009061 12 7 0 0.997812 -0.747693 -0.028142 13 6 0 2.317800 -1.118720 -0.007620 14 6 0 2.578254 -2.606447 -0.002341 15 1 0 3.631660 -2.776281 -0.210290 16 1 0 2.340537 -3.019462 0.981051 17 1 0 1.967066 -3.132057 -0.736836 18 8 0 3.242243 -0.326438 0.015898 19 1 0 0.397361 -1.562491 -0.065498 20 1 0 2.429100 3.250616 0.049682 21 1 0 2.788708 1.737403 0.888006 22 1 0 2.809217 1.792488 -0.870789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7858391 0.6023230 0.3424388 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 964.2516556666 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= 1.16D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 4.65D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998771 -0.000150 -0.000068 -0.049564 Ang= -5.68 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= 10535628. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1010. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1446 1239. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1539 209. Error on total polarization charges = 0.01837 SCF Done: E(RB3LYP) = -3053.25667486 A.U. after 15 cycles NFock= 15 Conv=0.21D-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 -0.002522248 0.000383143 -0.006751649 2 6 0.007637830 -0.000628337 0.004197786 3 6 0.008128966 0.003254844 -0.013058885 4 6 -0.000719556 -0.000513505 -0.000847674 5 6 0.002665905 -0.000080718 0.001307169 6 6 -0.005688659 0.000076994 0.003918527 7 6 0.005487627 -0.000299214 0.000901303 8 1 0.000927107 -0.000021780 -0.000629857 9 1 -0.000076005 0.000016111 -0.000027879 10 1 0.000621365 -0.000009817 -0.000089454 11 35 0.002360404 -0.000194518 0.007815270 12 7 -0.007095693 -0.001483520 0.003783357 13 6 -0.010423241 -0.001164116 -0.005166629 14 6 0.003039239 0.000903845 0.005750074 15 1 -0.000461025 -0.000224902 0.000548539 16 1 0.000345123 0.000362755 -0.000149282 17 1 0.000772159 -0.000590270 0.000275629 18 8 0.004561115 0.000546987 -0.008882624 19 1 -0.006074429 0.000193695 0.004159618 20 1 -0.000589597 -0.000114780 0.002488045 21 1 -0.001856860 -0.003490473 0.000186686 22 1 -0.001039526 0.003077575 0.000271929 ------------------------------------------------------------------- Cartesian Forces: Max 0.013058885 RMS 0.003831048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022795449 RMS 0.005436855 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= -1.88D-01 DEPred=-5.43D-01 R= 3.46D-01 Trust test= 3.46D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00631 0.00683 0.01274 0.01357 0.01509 Eigenvalues --- 0.01757 0.01843 0.02070 0.02176 0.02181 Eigenvalues --- 0.02189 0.02193 0.02232 0.02233 0.02247 Eigenvalues --- 0.07115 0.07152 0.07266 0.07485 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.17273 Eigenvalues --- 0.22081 0.22959 0.23516 0.24902 0.24992 Eigenvalues --- 0.24996 0.24999 0.25000 0.31327 0.31713 Eigenvalues --- 0.34504 0.34517 0.34533 0.34766 0.34866 Eigenvalues --- 0.35146 0.35595 0.35628 0.35858 0.40045 Eigenvalues --- 0.41828 0.42555 0.45473 0.45665 0.46711 Eigenvalues --- 0.47080 0.47605 0.52135 0.89943 6.03199 RFO step: Lambda=-1.88424191D-02 EMin= 6.30624644D-03 Quartic linear search produced a step of 0.52952. Iteration 1 RMS(Cart)= 0.17294507 RMS(Int)= 0.00893539 Iteration 2 RMS(Cart)= 0.02451226 RMS(Int)= 0.00034823 Iteration 3 RMS(Cart)= 0.00034511 RMS(Int)= 0.00031287 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00031287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83672 0.00485 -0.00517 0.03141 0.02624 2.86295 R2 2.06191 0.00018 0.00159 -0.00233 -0.00073 2.06118 R3 2.06224 -0.00362 -0.00128 -0.01276 -0.01404 2.04820 R4 2.06250 -0.00301 -0.00100 -0.01073 -0.01173 2.05078 R5 2.70727 -0.00259 0.02648 -0.06579 -0.03926 2.66801 R6 2.64067 0.00059 0.00266 -0.00465 -0.00196 2.63871 R7 2.64955 0.01108 0.00471 0.02656 0.03129 2.68084 R8 2.73720 -0.01377 0.02316 -0.09786 -0.07470 2.66250 R9 2.61652 -0.00061 -0.00271 0.00483 0.00209 2.61861 R10 3.63010 0.00562 0.00020 0.04471 0.04491 3.67500 R11 2.60888 -0.00141 -0.00837 0.01345 0.00504 2.61392 R12 2.04303 -0.00003 -0.00000 -0.00011 -0.00012 2.04291 R13 2.61661 0.00071 -0.00472 0.01123 0.00649 2.62310 R14 2.04669 0.00005 0.00001 0.00017 0.00018 2.04687 R15 2.04708 -0.00058 -0.00006 -0.00225 -0.00232 2.04476 R16 2.59137 0.00659 0.00787 0.00006 0.00793 2.59931 R17 1.91398 -0.00216 -0.00017 -0.00659 -0.00676 1.90722 R18 2.85417 0.00280 0.00013 0.01266 0.01279 2.86696 R19 2.30117 0.00413 -0.01177 0.03898 0.02722 2.32839 R20 2.05429 -0.00057 -0.00005 -0.00226 -0.00231 2.05198 R21 2.06504 0.00042 0.00008 0.00160 0.00168 2.06672 R22 2.06084 0.00091 0.00015 0.00352 0.00367 2.06451 A1 1.91909 -0.00448 -0.00468 -0.04603 -0.05056 1.86854 A2 1.94420 0.00272 0.00093 0.02810 0.02864 1.97284 A3 1.95071 0.00189 0.00117 0.02049 0.02119 1.97190 A4 1.88697 0.00060 -0.00128 -0.00344 -0.00449 1.88248 A5 1.88502 0.00087 -0.00108 -0.00187 -0.00289 1.88212 A6 1.87551 -0.00161 0.00507 0.00237 0.00659 1.88210 A7 2.18964 0.01221 0.04447 0.00511 0.04950 2.23913 A8 2.02905 -0.01011 -0.04049 0.00042 -0.04015 1.98890 A9 2.06448 -0.00209 -0.00398 -0.00549 -0.00934 2.05515 A10 2.04830 -0.00362 -0.01737 0.00946 -0.00816 2.04014 A11 2.23021 0.01297 0.07625 -0.03778 0.03798 2.26819 A12 2.00425 -0.00931 -0.05887 0.02973 -0.02957 1.97468 A13 2.15141 0.00262 0.01450 -0.00246 0.01205 2.16346 A14 2.08335 0.00942 -0.00732 0.06242 0.05503 2.13838 A15 2.04838 -0.01203 -0.00718 -0.05983 -0.06707 1.98131 A16 2.07236 0.00017 -0.00044 -0.00016 -0.00064 2.07172 A17 2.10174 -0.00073 0.00018 -0.00538 -0.00519 2.09655 A18 2.10908 0.00056 0.00026 0.00557 0.00584 2.11492 A19 2.09495 -0.00422 -0.00290 -0.02969 -0.03261 2.06234 A20 2.08830 0.00218 0.00142 0.01545 0.01687 2.10516 A21 2.09992 0.00205 0.00148 0.01428 0.01576 2.11568 A22 2.13463 0.00715 0.01018 0.02866 0.03891 2.17354 A23 2.06900 -0.00456 -0.00517 -0.02266 -0.02787 2.04113 A24 2.07955 -0.00260 -0.00501 -0.00599 -0.01103 2.06852 A25 2.36190 0.02280 0.07527 0.05489 0.13016 2.49206 A26 1.98898 -0.01813 -0.03810 -0.08474 -0.12285 1.86613 A27 1.93216 -0.00466 -0.03716 0.02994 -0.00723 1.92493 A28 2.01812 -0.01894 -0.01618 -0.08448 -0.10068 1.91744 A29 2.15916 0.01994 0.03038 0.06969 0.10004 2.25920 A30 2.10586 -0.00100 -0.01419 0.01470 0.00050 2.10636 A31 1.89686 -0.00081 -0.00006 -0.00818 -0.00824 1.88863 A32 1.91550 0.00044 0.00002 0.00474 0.00474 1.92025 A33 1.95600 0.00065 0.00006 0.00580 0.00585 1.96185 A34 1.90064 0.00010 0.00001 0.00022 0.00024 1.90088 A35 1.91659 -0.00017 -0.00001 -0.00331 -0.00332 1.91327 A36 1.87761 -0.00020 -0.00002 0.00077 0.00072 1.87832 D1 -3.12289 -0.00033 -0.00016 -0.02124 -0.02147 3.13883 D2 0.01314 -0.00014 -0.00031 -0.01108 -0.01119 0.00195 D3 -1.03134 -0.00078 -0.00428 -0.03784 -0.04265 -1.07399 D4 2.10469 -0.00059 -0.00443 -0.02768 -0.03238 2.07231 D5 1.06700 0.00035 0.00359 -0.00135 0.00246 1.06945 D6 -2.08016 0.00054 0.00344 0.00881 0.01273 -2.06743 D7 3.11540 0.00055 -0.00038 0.02321 0.02312 3.13852 D8 0.00721 -0.00043 0.00007 -0.03192 -0.03252 -0.02531 D9 -0.02052 0.00038 -0.00012 0.01284 0.01259 -0.00794 D10 -3.12872 -0.00060 0.00033 -0.04229 -0.04305 3.11142 D11 -3.13054 -0.00024 0.00049 -0.01133 -0.01089 -3.14142 D12 0.00869 -0.00021 0.00014 -0.00950 -0.00931 -0.00062 D13 0.00590 -0.00001 0.00051 -0.00190 -0.00156 0.00434 D14 -3.13805 0.00001 0.00016 -0.00007 0.00002 -3.13804 D15 0.02297 -0.00040 -0.00012 -0.01484 -0.01475 0.00823 D16 -3.10945 -0.00080 -0.00064 -0.03169 -0.03249 3.14124 D17 3.13548 0.00087 0.00202 0.03191 0.03288 -3.11483 D18 0.00306 0.00048 0.00150 0.01506 0.01513 0.01819 D19 -0.00068 0.00049 -0.00036 0.01637 0.01605 0.01537 D20 -3.12188 0.00025 -0.00046 0.00991 0.00972 -3.11216 D21 -3.10959 -0.00055 -0.00064 -0.03730 -0.03821 3.13539 D22 0.05240 -0.00079 -0.00074 -0.04375 -0.04454 0.00786 D23 -0.00950 0.00016 0.00022 0.00548 0.00540 -0.00409 D24 3.13660 -0.00002 -0.00013 -0.00065 -0.00075 3.13585 D25 3.12310 0.00065 0.00072 0.02261 0.02229 -3.13780 D26 -0.01399 0.00047 0.00037 0.01647 0.01613 0.00214 D27 -0.00645 0.00017 -0.00025 0.00669 0.00629 -0.00016 D28 -3.14149 -0.00006 -0.00022 -0.00227 -0.00242 3.13928 D29 3.13062 0.00035 0.00011 0.01282 0.01249 -3.14008 D30 -0.00443 0.00012 0.00014 0.00387 0.00378 -0.00065 D31 0.00803 -0.00021 -0.00019 -0.00813 -0.00812 -0.00009 D32 -3.13119 -0.00023 0.00015 -0.00995 -0.00970 -3.14089 D33 -3.14016 0.00002 -0.00022 0.00089 0.00065 -3.13951 D34 0.00381 -0.00000 0.00013 -0.00093 -0.00093 0.00288 D35 3.13104 -0.00028 -0.00027 -0.01231 -0.01292 3.11812 D36 -0.00062 0.00007 -0.00033 -0.00199 -0.00220 -0.00282 D37 -0.03048 -0.00018 -0.00023 -0.00698 -0.00734 -0.03782 D38 3.12104 0.00017 -0.00029 0.00334 0.00338 3.12443 D39 2.92213 -0.00010 -0.00018 -0.00407 -0.00442 2.91772 D40 -1.28425 -0.00021 -0.00019 -0.00591 -0.00629 -1.29054 D41 0.80075 0.00025 -0.00016 0.00194 0.00162 0.80237 D42 -0.22906 -0.00030 0.00016 -0.01368 -0.01336 -0.24242 D43 1.84774 -0.00041 0.00014 -0.01553 -0.01523 1.83250 D44 -2.35045 0.00005 0.00017 -0.00768 -0.00732 -2.35776 Item Value Threshold Converged? Maximum Force 0.022795 0.000450 NO RMS Force 0.005437 0.000300 NO Maximum Displacement 0.616630 0.001800 NO RMS Displacement 0.190215 0.001200 NO Predicted change in Energy=-6.897471D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645639 0.009216 -0.057660 2 6 0 -0.199178 0.020196 1.390030 3 6 0 1.117440 0.038851 1.899428 4 6 0 1.259240 0.049705 3.310921 5 6 0 0.193209 0.033605 4.196077 6 6 0 -1.092683 0.010169 3.686920 7 6 0 -1.251302 0.004120 2.307938 8 1 0 -2.254734 -0.013514 1.903431 9 1 0 -1.948587 -0.005036 4.350569 10 1 0 0.373031 0.037871 5.262071 11 35 0 2.995220 0.075060 4.187104 12 7 0 2.351153 0.024766 1.219094 13 6 0 2.908542 0.005288 -0.038254 14 6 0 4.421652 0.034493 0.068197 15 1 0 4.835123 -0.210012 -0.905638 16 1 0 4.757615 1.035008 0.354897 17 1 0 4.800234 -0.667944 0.814388 18 8 0 2.355852 -0.010493 -1.139356 19 1 0 3.074602 0.018146 1.922781 20 1 0 -1.736236 -0.007568 -0.056052 21 1 0 -0.327559 0.888206 -0.606252 22 1 0 -0.300524 -0.864581 -0.600878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515009 0.000000 3 C 2.634297 1.411849 0.000000 4 C 3.870083 2.411987 1.418640 0.000000 5 C 4.335729 2.833382 2.475647 1.385706 0.000000 6 C 3.771170 2.464580 2.842638 2.382117 1.383225 7 C 2.441907 1.396345 2.403960 2.703863 2.377509 8 H 2.536844 2.118968 3.372582 3.785900 3.354232 9 H 4.596777 3.438874 3.925625 3.372539 2.147708 10 H 5.416461 3.914133 3.444054 2.143010 1.081062 11 Br 5.592693 4.246271 2.959870 1.944728 2.802332 12 N 3.257469 2.556057 1.408936 2.359796 3.676851 13 C 3.554236 3.420254 2.638898 3.733516 5.030248 14 C 5.068917 4.806196 3.777730 4.529497 5.909241 15 H 5.550305 5.537804 4.663850 5.534778 6.901754 16 H 5.515216 5.164411 4.077841 4.684819 6.049072 17 H 5.556667 5.079274 3.903824 4.391621 5.757835 18 O 3.190518 3.595402 3.281815 4.583792 5.757241 19 H 4.214549 3.316846 1.957411 2.285491 3.670224 20 H 1.090727 2.110561 3.459699 4.506957 4.669588 21 H 1.083859 2.180611 3.014608 4.308743 4.905498 22 H 1.085224 2.181012 3.013028 4.309403 4.905231 6 7 8 9 10 6 C 0.000000 7 C 1.388087 0.000000 8 H 2.128792 1.082041 0.000000 9 H 1.083158 2.158385 2.466228 0.000000 10 H 2.151787 3.371423 4.264769 2.494512 0.000000 11 Br 4.118902 4.644270 5.725821 4.947157 2.834221 12 N 4.236790 3.763468 4.656605 5.319284 4.500978 13 C 5.466877 4.775868 5.516331 6.546263 5.875654 14 C 6.595729 6.099161 6.924198 7.675950 6.585413 15 H 7.501930 6.886036 7.628601 8.584197 7.616583 16 H 6.810188 6.401889 7.257437 7.875292 6.655765 17 H 6.590732 6.269246 7.168463 7.647915 6.315075 18 O 5.931759 4.989550 5.524135 6.976209 6.701655 19 H 4.525320 4.343039 5.329465 5.579168 4.295315 20 H 3.797935 2.413244 2.026931 4.411735 5.721320 21 H 4.448335 3.182360 3.290229 5.291095 5.970855 22 H 4.447236 3.181168 3.288588 5.288832 5.970114 11 12 13 14 15 11 Br 0.000000 12 N 3.037506 0.000000 13 C 4.226823 1.375494 0.000000 14 C 4.359100 2.368887 1.517132 0.000000 15 H 5.422410 3.277150 2.123776 1.085861 0.000000 16 H 4.325893 2.749270 2.152664 1.093663 1.773423 17 H 3.896838 2.577136 2.181454 1.092494 1.780283 18 O 5.365379 2.358718 1.232129 2.393269 2.498243 19 H 2.266430 1.009256 1.968095 2.292224 3.339377 20 H 6.355932 4.281797 4.644829 6.159285 6.629143 21 H 5.888831 3.354536 3.402134 4.872239 5.286682 22 H 5.888092 3.336858 3.372139 4.853343 5.186156 16 17 18 19 20 16 H 0.000000 17 H 1.764368 0.000000 18 O 3.015681 3.197556 0.000000 19 H 2.514916 2.162650 3.145489 0.000000 20 H 6.589836 6.627156 4.233053 5.201980 0.000000 21 H 5.177292 5.543833 2.879680 4.327553 1.757698 22 H 5.486958 5.297110 2.841788 4.305756 1.758572 21 22 21 H 0.000000 22 H 1.753004 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 2.317397 2.339133 0.020951 2 6 0 0.872040 1.885148 0.011230 3 6 0 0.369382 0.565810 0.011842 4 6 0 -1.041379 0.416655 0.005236 5 6 0 -1.931879 1.478222 -0.011096 6 6 0 -1.429246 2.766880 -0.016776 7 6 0 -0.051138 2.932640 -0.005582 8 1 0 0.348270 3.938260 -0.009278 9 1 0 -2.097164 3.619462 -0.031629 10 1 0 -2.996893 1.292887 -0.020690 11 35 0 -1.908667 -1.323970 0.004462 12 7 0 1.056302 -0.664201 -0.005905 13 6 0 2.316698 -1.214908 -0.016172 14 6 0 2.217868 -2.728753 -0.002226 15 1 0 3.196582 -3.134908 -0.239402 16 1 0 1.921561 -3.075513 0.991785 17 1 0 1.481724 -3.104594 -0.716633 18 8 0 3.414992 -0.656438 -0.014231 19 1 0 0.356544 -1.391168 -0.027285 20 1 0 2.310254 3.429816 0.014267 21 1 0 2.857605 2.015687 0.903169 22 1 0 2.872335 2.004991 -0.849741 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7535544 0.6094900 0.3383718 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 958.7292576087 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= 1.03D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 4.73D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.000243 -0.000090 0.012679 Ang= 1.45 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11036172. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1552 200. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1547 220. Error on total polarization charges = 0.01794 SCF Done: E(RB3LYP) = -3053.25355891 A.U. after 14 cycles NFock= 14 Conv=0.41D-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 0.002680890 -0.000940379 0.002640090 2 6 -0.003626908 -0.000167729 -0.000675027 3 6 0.001223017 -0.001317879 0.003681346 4 6 -0.005810981 -0.000164328 0.006449671 5 6 0.001646844 0.000388186 -0.001865124 6 6 0.000677353 -0.000178974 -0.003913391 7 6 -0.005135193 0.000490934 0.005477201 8 1 -0.000878801 -0.000010477 0.000697305 9 1 0.000246456 0.000029883 -0.000880034 10 1 -0.000018640 0.000095105 -0.000247788 11 35 -0.000078783 0.000035571 -0.003117578 12 7 -0.002843264 -0.000123024 -0.001838861 13 6 -0.001997108 0.000705208 -0.012947956 14 6 0.003111319 -0.000388191 -0.003200629 15 1 0.001708211 -0.000089469 -0.000289970 16 1 -0.000500783 -0.000066777 -0.000631635 17 1 -0.000544042 0.000100271 -0.000946507 18 8 -0.003874315 0.000257958 0.020489665 19 1 0.005436871 0.000348638 -0.002709207 20 1 0.001347022 0.000069399 -0.003039906 21 1 0.003710100 0.003238849 -0.001766268 22 1 0.003520734 -0.002312776 -0.001365399 ------------------------------------------------------------------- Cartesian Forces: Max 0.020489665 RMS 0.003794000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033144271 RMS 0.007759415 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.12D-03 DEPred=-6.90D-02 R=-4.52D-02 Trust test=-4.52D-02 RLast= 3.20D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00631 0.00682 0.01332 0.01355 0.01501 Eigenvalues --- 0.01774 0.01849 0.02071 0.02175 0.02179 Eigenvalues --- 0.02187 0.02193 0.02232 0.02233 0.02247 Eigenvalues --- 0.06763 0.07112 0.07504 0.07531 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16578 0.17363 Eigenvalues --- 0.21808 0.22169 0.23479 0.24788 0.24983 Eigenvalues --- 0.24996 0.24999 0.28708 0.31140 0.31922 Eigenvalues --- 0.34504 0.34527 0.34660 0.34779 0.34856 Eigenvalues --- 0.35148 0.35597 0.35624 0.35858 0.38737 Eigenvalues --- 0.42279 0.42692 0.45333 0.45539 0.46673 Eigenvalues --- 0.47268 0.47804 0.52271 0.85498 1.13092 RFO step: Lambda=-8.34398739D-04 EMin= 6.30746635D-03 Quartic linear search produced a step of -0.61809. Iteration 1 RMS(Cart)= 0.12383342 RMS(Int)= 0.00489304 Iteration 2 RMS(Cart)= 0.00938189 RMS(Int)= 0.00021881 Iteration 3 RMS(Cart)= 0.00003494 RMS(Int)= 0.00021804 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86295 0.00005 -0.01622 0.00530 -0.01092 2.85204 R2 2.06118 -0.00135 0.00045 -0.00080 -0.00035 2.06083 R3 2.04820 0.00461 0.00868 0.00004 0.00872 2.05691 R4 2.05078 0.00366 0.00725 -0.00014 0.00711 2.05788 R5 2.66801 -0.00612 0.02427 -0.00116 0.02322 2.69122 R6 2.63871 0.00323 0.00121 0.00388 0.00506 2.64377 R7 2.68084 -0.00208 -0.01934 0.01095 -0.00826 2.67258 R8 2.66250 0.00143 0.04617 -0.00800 0.03817 2.70067 R9 2.61861 -0.00099 -0.00129 -0.00203 -0.00330 2.61531 R10 3.67500 -0.00147 -0.02776 0.00798 -0.01978 3.65522 R11 2.61392 0.00477 -0.00311 0.00031 -0.00291 2.61100 R12 2.04291 -0.00025 0.00007 -0.00030 -0.00023 2.04268 R13 2.62310 -0.00173 -0.00401 -0.00190 -0.00604 2.61706 R14 2.04687 -0.00073 -0.00011 -0.00072 -0.00083 2.04604 R15 2.04476 0.00055 0.00143 -0.00016 0.00127 2.04603 R16 2.59931 -0.00311 -0.00490 0.00578 0.00088 2.60018 R17 1.90722 0.00201 0.00418 -0.00061 0.00356 1.91078 R18 2.86696 0.00340 -0.00791 0.00808 0.00017 2.86713 R19 2.32839 -0.01658 -0.01682 -0.00692 -0.02374 2.30465 R20 2.05198 0.00093 0.00143 0.00027 0.00169 2.05367 R21 2.06672 -0.00038 -0.00104 0.00015 -0.00090 2.06583 R22 2.06451 -0.00090 -0.00227 0.00023 -0.00204 2.06248 A1 1.86854 0.00604 0.03125 0.01104 0.04224 1.91078 A2 1.97284 -0.00283 -0.01770 -0.00454 -0.02244 1.95040 A3 1.97190 -0.00262 -0.01310 -0.00559 -0.01886 1.95304 A4 1.88248 -0.00022 0.00278 0.00690 0.00961 1.89209 A5 1.88212 -0.00019 0.00179 0.00775 0.00950 1.89163 A6 1.88210 0.00004 -0.00407 -0.01395 -0.01832 1.86378 A7 2.23913 -0.02460 -0.03059 -0.00456 -0.03530 2.20383 A8 1.98890 0.02095 0.02482 0.00381 0.02848 2.01738 A9 2.05515 0.00365 0.00577 0.00079 0.00674 2.06189 A10 2.04014 0.00390 0.00504 -0.00496 -0.00033 2.03981 A11 2.26819 -0.03162 -0.02347 -0.00453 -0.02896 2.23922 A12 1.97468 0.02772 0.01828 0.01044 0.02766 2.00234 A13 2.16346 -0.00450 -0.00745 0.00151 -0.00570 2.15776 A14 2.13838 -0.00280 -0.03401 0.00903 -0.02520 2.11319 A15 1.98131 0.00730 0.04145 -0.01043 0.03080 2.01212 A16 2.07172 0.00106 0.00040 0.00214 0.00257 2.07429 A17 2.09655 -0.00056 0.00321 -0.00246 0.00072 2.09727 A18 2.11492 -0.00050 -0.00361 0.00032 -0.00332 2.11160 A19 2.06234 0.00274 0.02016 -0.00327 0.01675 2.07908 A20 2.10516 -0.00081 -0.01042 0.00309 -0.00729 2.09787 A21 2.11568 -0.00192 -0.00974 0.00020 -0.00951 2.10618 A22 2.17354 -0.00684 -0.02405 0.00373 -0.02034 2.15319 A23 2.04113 0.00442 0.01723 -0.00152 0.01572 2.05685 A24 2.06852 0.00242 0.00682 -0.00221 0.00462 2.07314 A25 2.49206 -0.03314 -0.08045 0.00434 -0.07611 2.41595 A26 1.86613 0.02203 0.07593 -0.00309 0.07284 1.93897 A27 1.92493 0.01111 0.00447 -0.00124 0.00323 1.92817 A28 1.91744 0.01809 0.06223 -0.00790 0.05430 1.97174 A29 2.25920 -0.02377 -0.06184 0.00511 -0.05675 2.20245 A30 2.10636 0.00569 -0.00031 0.00296 0.00263 2.10899 A31 1.88863 0.00222 0.00509 0.00380 0.00889 1.89752 A32 1.92025 -0.00085 -0.00293 -0.00130 -0.00423 1.91602 A33 1.96185 -0.00063 -0.00361 -0.00018 -0.00379 1.95805 A34 1.90088 -0.00069 -0.00015 -0.00139 -0.00154 1.89934 A35 1.91327 -0.00081 0.00205 -0.00196 0.00009 1.91336 A36 1.87832 0.00071 -0.00044 0.00092 0.00048 1.87881 D1 3.13883 0.00015 0.01327 0.04830 0.06149 -3.08287 D2 0.00195 -0.00006 0.00692 0.03563 0.04261 0.04456 D3 -1.07399 0.00217 0.02636 0.06136 0.08755 -0.98644 D4 2.07231 0.00196 0.02001 0.04868 0.06868 2.14099 D5 1.06945 -0.00202 -0.00152 0.03482 0.03333 1.10279 D6 -2.06743 -0.00223 -0.00787 0.02215 0.01446 -2.05298 D7 3.13852 -0.00022 -0.01429 -0.02088 -0.03484 3.10368 D8 -0.02531 0.00068 0.02010 0.03645 0.05607 0.03076 D9 -0.00794 0.00004 -0.00778 -0.00778 -0.01549 -0.02342 D10 3.11142 0.00094 0.02661 0.04955 0.07543 -3.09634 D11 -3.14142 0.00010 0.00673 0.01069 0.01742 -3.12401 D12 -0.00062 0.00006 0.00575 0.00972 0.01555 0.01493 D13 0.00434 0.00000 0.00097 -0.00053 0.00029 0.00463 D14 -3.13804 -0.00004 -0.00001 -0.00151 -0.00158 -3.13962 D15 0.00823 -0.00016 0.00911 0.01014 0.01935 0.02757 D16 3.14124 0.00007 0.02008 0.02554 0.04579 -3.09616 D17 -3.11483 -0.00020 -0.02032 -0.03750 -0.05851 3.10984 D18 0.01819 0.00003 -0.00935 -0.02209 -0.03207 -0.01389 D19 0.01537 -0.00029 -0.00992 -0.00906 -0.01895 -0.00359 D20 -3.11216 -0.00050 -0.00601 -0.01025 -0.01630 -3.12846 D21 3.13539 0.00037 0.02361 0.04640 0.07005 -3.07774 D22 0.00786 0.00016 0.02753 0.04520 0.07271 0.08057 D23 -0.00409 0.00018 -0.00334 -0.00353 -0.00707 -0.01116 D24 3.13585 0.00015 0.00047 0.00198 0.00240 3.13825 D25 -3.13780 0.00000 -0.01378 -0.01777 -0.03188 3.11351 D26 0.00214 -0.00003 -0.00997 -0.01227 -0.02241 -0.02027 D27 -0.00016 -0.00008 -0.00389 -0.00517 -0.00904 -0.00919 D28 3.13928 -0.00002 0.00149 0.00268 0.00427 -3.13963 D29 -3.14008 -0.00005 -0.00772 -0.01073 -0.01859 3.12452 D30 -0.00065 0.00001 -0.00234 -0.00288 -0.00528 -0.00592 D31 -0.00009 0.00001 0.00502 0.00734 0.01249 0.01240 D32 -3.14089 0.00005 0.00600 0.00833 0.01437 -3.12652 D33 -3.13951 -0.00005 -0.00040 -0.00055 -0.00089 -3.14040 D34 0.00288 -0.00001 0.00058 0.00043 0.00099 0.00387 D35 3.11812 0.00005 0.00798 0.00883 0.01679 3.13491 D36 -0.00282 -0.00024 0.00136 -0.00117 0.00029 -0.00253 D37 -0.03782 0.00030 0.00454 0.01005 0.01448 -0.02333 D38 3.12443 0.00000 -0.00209 0.00004 -0.00202 3.12241 D39 2.91772 0.00010 0.00273 0.01430 0.01699 2.93470 D40 -1.29054 0.00010 0.00389 0.01413 0.01797 -1.27257 D41 0.80237 0.00001 -0.00100 0.01428 0.01323 0.81561 D42 -0.24242 -0.00006 0.00826 0.02332 0.03163 -0.21079 D43 1.83250 -0.00006 0.00941 0.02316 0.03262 1.86512 D44 -2.35776 -0.00015 0.00452 0.02331 0.02788 -2.32989 Item Value Threshold Converged? Maximum Force 0.033144 0.000450 NO RMS Force 0.007759 0.000300 NO Maximum Displacement 0.510589 0.001800 NO RMS Displacement 0.128035 0.001200 NO Predicted change in Energy=-1.578808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515488 -0.018430 -0.043307 2 6 0 -0.175357 -0.020507 1.427097 3 6 0 1.133140 -0.029204 1.989162 4 6 0 1.223281 0.018206 3.399761 5 6 0 0.122173 0.039613 4.237885 6 6 0 -1.141370 0.027153 3.679002 7 6 0 -1.268270 0.004821 2.300121 8 1 0 -2.260926 0.009447 1.867824 9 1 0 -2.018023 0.045248 4.314163 10 1 0 0.256171 0.072903 5.309973 11 35 0 2.939736 0.087415 4.288781 12 7 0 2.389600 -0.003230 1.308676 13 6 0 2.859508 0.032415 0.015935 14 6 0 4.374510 0.054554 -0.063025 15 1 0 4.672883 -0.129601 -1.091666 16 1 0 4.746532 1.036261 0.241794 17 1 0 4.832225 -0.690238 0.590404 18 8 0 2.180413 0.050365 -0.996908 19 1 0 3.159075 -0.029878 1.964121 20 1 0 -1.596961 0.049151 -0.166312 21 1 0 -0.057367 0.821675 -0.562076 22 1 0 -0.169013 -0.922587 -0.541648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509232 0.000000 3 C 2.617063 1.424134 0.000000 4 C 3.857379 2.418489 1.414271 0.000000 5 C 4.328809 2.827131 2.466485 1.383962 0.000000 6 C 3.774837 2.450822 2.834103 2.381099 1.381683 7 C 2.461479 1.399025 2.421699 2.723456 2.385261 8 H 2.588388 2.131838 3.396454 3.806127 3.361140 9 H 4.609687 3.425622 3.916759 3.367925 2.141563 10 H 5.409381 3.907898 3.436173 2.141776 1.080942 11 Br 5.542271 4.231394 2.926711 1.934261 2.818428 12 N 3.204314 2.567748 1.429135 2.394451 3.704501 13 C 3.375898 3.347325 2.622549 3.758685 5.031691 14 C 4.890582 4.788256 3.837312 4.682142 6.048175 15 H 5.294394 5.464568 4.693757 5.665202 7.010115 16 H 5.374245 5.171721 4.152723 4.839678 6.192475 17 H 5.426873 5.120984 4.009578 4.628051 6.001783 18 O 2.860413 3.380898 3.165394 4.499758 5.624902 19 H 4.187160 3.377413 2.026089 2.410533 3.794418 20 H 1.090542 2.136530 3.479319 4.546603 4.727839 21 H 1.088472 2.163331 2.941108 4.240492 4.866568 22 H 1.088986 2.165582 2.983075 4.284656 4.884113 6 7 8 9 10 6 C 0.000000 7 C 1.384888 0.000000 8 H 2.129339 1.082713 0.000000 9 H 1.082717 2.149448 2.458629 0.000000 10 H 2.148320 3.374575 4.264761 2.482813 0.000000 11 Br 4.126851 4.654988 5.737072 4.958004 2.871336 12 N 4.252896 3.789861 4.684037 5.335021 4.535162 13 C 5.424492 4.717713 5.445076 6.501171 5.899647 14 C 6.665468 6.117835 6.910805 7.747538 6.769798 15 H 7.522592 6.842484 7.540267 8.603591 7.780060 16 H 6.892031 6.440375 7.266552 7.957732 6.839433 17 H 6.762983 6.373561 7.241143 7.831553 6.617930 18 O 5.735758 4.771361 5.285248 6.770108 6.593933 19 H 4.630108 4.440212 5.420998 5.686008 4.430817 20 H 3.872272 2.488633 2.140125 4.500218 5.781380 21 H 4.448941 3.213364 3.379319 5.312694 5.927894 22 H 4.434115 3.184981 3.324206 5.285305 5.950903 11 12 13 14 15 11 Br 0.000000 12 N 3.031814 0.000000 13 C 4.273953 1.375958 0.000000 14 C 4.582344 2.413456 1.517221 0.000000 15 H 5.656864 3.315267 2.131047 1.086758 0.000000 16 H 4.532430 2.788172 2.149321 1.093190 1.772788 17 H 4.226613 2.637103 2.178040 1.091416 1.780186 18 O 5.340080 2.315674 1.219567 2.384579 2.500755 19 H 2.337929 1.011142 1.972067 2.365107 3.411656 20 H 6.358533 4.251000 4.460225 5.972367 6.340282 21 H 5.749138 3.188704 3.076554 4.525380 4.853932 22 H 5.832450 3.288680 3.224107 4.671989 4.937135 16 17 18 19 20 16 H 0.000000 17 H 1.763426 0.000000 18 O 3.015185 3.178075 0.000000 19 H 2.573535 2.263318 3.119600 0.000000 20 H 6.432794 6.515654 3.867614 5.211992 0.000000 21 H 4.875418 5.246161 2.406586 4.177596 1.767420 22 H 5.349154 5.133021 2.583350 4.260513 1.767537 21 22 21 H 0.000000 22 H 1.747951 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 2.318148 2.219887 0.001307 2 6 0 0.855828 1.847241 -0.021840 3 6 0 0.323309 0.526858 -0.056055 4 6 0 -1.085341 0.404695 -0.025366 5 6 0 -1.948076 1.486463 0.003220 6 6 0 -1.417509 2.762156 0.015580 7 6 0 -0.041654 2.919982 0.010164 8 1 0 0.368248 3.921815 0.034213 9 1 0 -2.072284 3.624108 0.039740 10 1 0 -3.017189 1.328193 0.022831 11 35 0 -1.936410 -1.331936 0.008702 12 7 0 1.031429 -0.714422 -0.041288 13 6 0 2.333913 -1.155975 0.001479 14 6 0 2.446519 -2.669011 0.002022 15 1 0 3.483468 -2.941648 -0.175310 16 1 0 2.139743 -3.062455 0.974727 17 1 0 1.811404 -3.129862 -0.756551 18 8 0 3.331059 -0.454892 0.040531 19 1 0 0.393687 -1.497780 -0.086481 20 1 0 2.416200 3.302685 0.086244 21 1 0 2.838132 1.760805 0.840135 22 1 0 2.833645 1.898225 -0.902400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7756611 0.5971928 0.3388735 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 959.9798682062 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= 1.26D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 5.28D-07 NBFU= 409 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999975 -0.000333 0.000094 0.007021 Ang= -0.81 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999984 -0.000310 0.000164 -0.005689 Ang= -0.65 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= 10738992. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1542 660. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1230 85. Error on total polarization charges = 0.01819 SCF Done: E(RB3LYP) = -3053.25963338 A.U. after 12 cycles NFock= 12 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 0.003134161 0.000856554 -0.002058799 2 6 0.002014931 -0.000121592 0.002325752 3 6 0.003173988 0.006804223 -0.003083891 4 6 -0.000994921 -0.000820531 -0.001076152 5 6 0.002023399 -0.000532844 0.000286853 6 6 -0.002547069 0.000199288 0.000433191 7 6 0.001314498 -0.001043545 0.000321645 8 1 0.000095942 -0.000041778 -0.000478889 9 1 -0.000014243 0.000028056 -0.000128325 10 1 0.000274463 -0.000085981 -0.000030422 11 35 0.000874775 -0.000619281 0.000388360 12 7 -0.004184338 -0.002612434 0.002738737 13 6 -0.003453771 -0.002270568 -0.004038794 14 6 0.001114667 0.001117806 0.002310353 15 1 -0.000155981 -0.000176447 0.000097907 16 1 0.000111032 0.000113108 -0.000170031 17 1 -0.000127701 -0.000220035 -0.000063029 18 8 -0.002099982 0.000777867 0.000099963 19 1 -0.001373841 0.000168330 0.001912997 20 1 0.000449329 -0.000520772 0.000891171 21 1 -0.000173891 -0.000747501 -0.000131976 22 1 0.000544554 -0.000251924 -0.000546621 ------------------------------------------------------------------- Cartesian Forces: Max 0.006804223 RMS 0.001719317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010372916 RMS 0.002042447 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 3 2 4 DE= -2.96D-03 DEPred=-1.58D-03 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 2.5227D-01 5.3231D-01 Trust test= 1.87D+00 RLast= 1.77D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00621 0.00664 0.01300 0.01344 0.01515 Eigenvalues --- 0.01764 0.01983 0.02069 0.02174 0.02184 Eigenvalues --- 0.02193 0.02210 0.02232 0.02237 0.02247 Eigenvalues --- 0.06894 0.07134 0.07280 0.07479 0.15895 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.16847 0.17381 Eigenvalues --- 0.21711 0.22163 0.23461 0.24374 0.24957 Eigenvalues --- 0.24999 0.25516 0.29881 0.30959 0.32413 Eigenvalues --- 0.34503 0.34536 0.34716 0.34789 0.34893 Eigenvalues --- 0.35148 0.35596 0.35617 0.35857 0.38372 Eigenvalues --- 0.41585 0.42980 0.45583 0.45834 0.46869 Eigenvalues --- 0.47269 0.48314 0.51751 0.89452 1.40439 RFO step: Lambda=-1.19556803D-03 EMin= 6.20695678D-03 Quartic linear search produced a step of -0.04644. Iteration 1 RMS(Cart)= 0.03050581 RMS(Int)= 0.00062729 Iteration 2 RMS(Cart)= 0.00111532 RMS(Int)= 0.00018724 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00018724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85204 0.00091 -0.00071 0.00166 0.00095 2.85299 R2 2.06083 -0.00058 0.00005 -0.00150 -0.00145 2.05938 R3 2.05691 -0.00059 0.00025 -0.00051 -0.00027 2.05665 R4 2.05788 0.00063 0.00021 0.00238 0.00259 2.06048 R5 2.69122 -0.00730 0.00075 -0.00975 -0.00888 2.68235 R6 2.64377 -0.00050 -0.00014 0.00122 0.00107 2.64484 R7 2.67258 -0.00130 -0.00107 0.00021 -0.00073 2.67186 R8 2.70067 -0.01037 0.00170 -0.01683 -0.01514 2.68554 R9 2.61531 -0.00016 0.00006 -0.00152 -0.00146 2.61385 R10 3.65522 0.00093 -0.00117 0.00568 0.00451 3.65974 R11 2.61100 0.00262 -0.00010 0.00441 0.00418 2.61519 R12 2.04268 0.00000 0.00002 -0.00014 -0.00012 2.04256 R13 2.61706 0.00108 -0.00002 0.00040 0.00025 2.61731 R14 2.04604 -0.00006 0.00003 -0.00053 -0.00050 2.04554 R15 2.04603 0.00010 0.00005 0.00037 0.00042 2.04645 R16 2.60018 0.00006 -0.00041 0.00239 0.00198 2.60217 R17 1.91078 0.00019 0.00015 0.00067 0.00082 1.91160 R18 2.86713 0.00084 -0.00060 0.00531 0.00471 2.87184 R19 2.30465 0.00110 -0.00016 -0.00354 -0.00370 2.30095 R20 2.05367 -0.00011 0.00003 0.00006 0.00009 2.05376 R21 2.06583 0.00009 -0.00004 0.00017 0.00014 2.06597 R22 2.06248 0.00006 -0.00008 -0.00002 -0.00010 2.06238 A1 1.91078 -0.00127 0.00039 -0.00643 -0.00605 1.90473 A2 1.95040 0.00080 -0.00029 0.00375 0.00346 1.95386 A3 1.95304 0.00025 -0.00011 -0.00031 -0.00042 1.95261 A4 1.89209 0.00049 -0.00024 0.00225 0.00201 1.89411 A5 1.89163 0.00031 -0.00031 -0.00053 -0.00085 1.89078 A6 1.86378 -0.00055 0.00054 0.00145 0.00199 1.86577 A7 2.20383 -0.00546 -0.00066 -0.00750 -0.00840 2.19542 A8 2.01738 0.00491 0.00054 0.00715 0.00744 2.02482 A9 2.06189 0.00055 0.00012 0.00067 0.00097 2.06287 A10 2.03981 0.00266 0.00039 0.00094 0.00081 2.04061 A11 2.23922 -0.00762 -0.00042 -0.00050 -0.00209 2.23714 A12 2.00234 0.00506 0.00009 0.00405 0.00298 2.00531 A13 2.15776 -0.00119 -0.00029 0.00109 0.00099 2.15875 A14 2.11319 0.00046 -0.00139 -0.00100 -0.00261 2.11057 A15 2.01212 0.00074 0.00168 0.00026 0.00172 2.01383 A16 2.07429 -0.00047 -0.00009 -0.00022 -0.00030 2.07399 A17 2.09727 -0.00005 0.00021 -0.00177 -0.00159 2.09568 A18 2.11160 0.00052 -0.00012 0.00206 0.00192 2.11351 A19 2.07908 -0.00110 0.00074 -0.00394 -0.00335 2.07574 A20 2.09787 0.00067 -0.00044 0.00333 0.00290 2.10077 A21 2.10618 0.00044 -0.00029 0.00076 0.00049 2.10667 A22 2.15319 -0.00045 -0.00086 0.00204 0.00120 2.15439 A23 2.05685 -0.00027 0.00056 -0.00305 -0.00250 2.05435 A24 2.07314 0.00071 0.00030 0.00102 0.00130 2.07444 A25 2.41595 -0.00580 -0.00251 0.00569 0.00318 2.41914 A26 1.93897 0.00066 0.00232 -0.01210 -0.00978 1.92920 A27 1.92817 0.00514 0.00019 0.00645 0.00664 1.93480 A28 1.97174 -0.00264 0.00215 -0.01155 -0.00959 1.96215 A29 2.20245 -0.00074 -0.00201 0.00373 0.00152 2.20398 A30 2.10899 0.00337 -0.00015 0.00770 0.00735 2.11634 A31 1.89752 -0.00026 -0.00003 0.00023 0.00020 1.89771 A32 1.91602 0.00030 -0.00002 0.00151 0.00148 1.91750 A33 1.95805 -0.00024 -0.00010 -0.00183 -0.00193 1.95612 A34 1.89934 0.00003 0.00006 -0.00039 -0.00033 1.89901 A35 1.91336 0.00002 0.00015 -0.00212 -0.00197 1.91139 A36 1.87881 0.00017 -0.00006 0.00263 0.00258 1.88138 D1 -3.08287 -0.00071 -0.00186 -0.04381 -0.04564 -3.12851 D2 0.04456 -0.00012 -0.00146 -0.01681 -0.01828 0.02628 D3 -0.98644 -0.00042 -0.00209 -0.04287 -0.04495 -1.03139 D4 2.14099 0.00017 -0.00169 -0.01588 -0.01759 2.12340 D5 1.10279 -0.00041 -0.00166 -0.03864 -0.04028 1.06250 D6 -2.05298 0.00018 -0.00126 -0.01164 -0.01292 -2.06590 D7 3.10368 0.00107 0.00054 0.04490 0.04533 -3.13418 D8 0.03076 -0.00115 -0.00109 -0.03992 -0.04100 -0.01024 D9 -0.02342 0.00044 0.00013 0.01725 0.01738 -0.00604 D10 -3.09634 -0.00178 -0.00150 -0.06757 -0.06895 3.11790 D11 -3.12401 -0.00060 -0.00030 -0.02448 -0.02486 3.13432 D12 0.01493 -0.00047 -0.00029 -0.02165 -0.02203 -0.00710 D13 0.00463 -0.00011 0.00006 0.00013 0.00024 0.00487 D14 -3.13962 0.00002 0.00007 0.00295 0.00307 -3.13655 D15 0.02757 -0.00045 -0.00021 -0.02167 -0.02193 0.00564 D16 -3.09616 -0.00112 -0.00062 -0.04718 -0.04782 3.13920 D17 3.10984 0.00097 0.00119 0.05143 0.05270 -3.12064 D18 -0.01389 0.00030 0.00079 0.02593 0.02680 0.01291 D19 -0.00359 0.00088 0.00013 0.02757 0.02769 0.02411 D20 -3.12846 0.00081 0.00031 0.02310 0.02341 -3.10505 D21 -3.07774 -0.00123 -0.00148 -0.05562 -0.05710 -3.13484 D22 0.08057 -0.00130 -0.00131 -0.06009 -0.06139 0.01918 D23 -0.01116 0.00008 0.00008 0.00757 0.00765 -0.00351 D24 3.13825 -0.00008 -0.00008 -0.00165 -0.00174 3.13651 D25 3.11351 0.00072 0.00045 0.03172 0.03220 -3.13747 D26 -0.02027 0.00056 0.00029 0.02250 0.02281 0.00254 D27 -0.00919 0.00035 0.00013 0.01088 0.01099 0.00180 D28 -3.13963 -0.00004 -0.00009 -0.00431 -0.00444 3.13911 D29 3.12452 0.00051 0.00028 0.02017 0.02047 -3.13820 D30 -0.00592 0.00012 0.00007 0.00498 0.00504 -0.00089 D31 0.01240 -0.00032 -0.00020 -0.01482 -0.01505 -0.00265 D32 -3.12652 -0.00045 -0.00022 -0.01766 -0.01790 3.13877 D33 -3.14040 0.00007 0.00001 0.00047 0.00045 -3.13995 D34 0.00387 -0.00006 -0.00000 -0.00237 -0.00240 0.00147 D35 3.13491 -0.00041 -0.00018 -0.02419 -0.02434 3.11056 D36 -0.00253 0.00022 0.00009 0.01215 0.01220 0.00967 D37 -0.02333 -0.00037 -0.00033 -0.01986 -0.02015 -0.04349 D38 3.12241 0.00026 -0.00006 0.01648 0.01639 3.13880 D39 2.93470 0.00012 -0.00058 0.00899 0.00843 2.94313 D40 -1.27257 0.00017 -0.00054 0.00954 0.00902 -1.26355 D41 0.81561 0.00043 -0.00069 0.01268 0.01201 0.82762 D42 -0.21079 -0.00048 -0.00085 -0.02518 -0.02605 -0.23684 D43 1.86512 -0.00043 -0.00081 -0.02463 -0.02546 1.83966 D44 -2.32989 -0.00017 -0.00095 -0.02149 -0.02247 -2.35235 Item Value Threshold Converged? Maximum Force 0.010373 0.000450 NO RMS Force 0.002042 0.000300 NO Maximum Displacement 0.120406 0.001800 NO RMS Displacement 0.030652 0.001200 NO Predicted change in Energy=-6.094266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503934 -0.003240 -0.045313 2 6 0 -0.173529 0.019857 1.427643 3 6 0 1.131626 0.034512 1.985456 4 6 0 1.224690 0.046166 3.396228 5 6 0 0.126872 0.037484 4.237613 6 6 0 -1.140175 0.020463 3.681312 7 6 0 -1.266289 0.010519 2.302082 8 1 0 -2.258316 -0.005477 1.868064 9 1 0 -2.016599 0.011048 4.316528 10 1 0 0.265905 0.042510 5.309500 11 35 0 2.947879 0.062685 4.279947 12 7 0 2.378483 0.019386 1.303757 13 6 0 2.848050 0.010760 0.009313 14 6 0 4.366077 0.038086 -0.056845 15 1 0 4.674787 -0.172841 -1.077310 16 1 0 4.732403 1.028984 0.224488 17 1 0 4.819274 -0.689301 0.618874 18 8 0 2.171195 0.024560 -1.002739 19 1 0 3.144060 0.001369 1.964706 20 1 0 -1.586690 0.003016 -0.168639 21 1 0 -0.091383 0.857438 -0.568285 22 1 0 -0.107916 -0.892432 -0.536624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509735 0.000000 3 C 2.607778 1.419437 0.000000 4 C 3.851595 2.414753 1.413886 0.000000 5 C 4.329322 2.826037 2.466121 1.383188 0.000000 6 C 3.780621 2.452230 2.834997 2.382126 1.383897 7 C 2.468124 1.399591 2.418848 2.720919 2.384933 8 H 2.595933 2.130950 3.392210 3.803850 3.362399 9 H 4.616710 3.426753 3.917367 3.369590 2.145086 10 H 5.410062 3.906716 3.434939 2.140069 1.080878 11 Br 5.534188 4.228553 2.926475 1.936650 2.821437 12 N 3.182583 2.555018 1.421124 2.389642 3.698323 13 C 3.352459 3.337916 2.617597 3.756027 5.028324 14 C 4.870200 4.776197 3.825268 4.668199 6.034337 15 H 5.283269 5.460594 4.688018 5.653642 6.998298 16 H 5.343922 5.151125 4.129839 4.830105 6.188631 17 H 5.408177 5.107357 3.998775 4.601700 5.970103 18 O 2.841435 3.377057 3.163876 4.499694 5.625008 19 H 4.165100 3.360830 2.012813 2.394836 3.777676 20 H 1.089775 2.132000 3.468481 4.540264 4.727848 21 H 1.088331 2.166107 2.948653 4.255299 4.880227 22 H 1.090358 2.166776 2.959151 4.257244 4.869621 6 7 8 9 10 6 C 0.000000 7 C 1.385019 0.000000 8 H 2.130441 1.082934 0.000000 9 H 1.082453 2.149641 2.460422 0.000000 10 H 2.151405 3.375382 4.268194 2.489339 0.000000 11 Br 4.131868 4.655521 5.738143 4.964881 2.872868 12 N 4.246614 3.779034 4.671077 5.328565 4.528742 13 C 5.421219 4.710050 5.434169 6.497454 5.895801 14 C 6.655294 6.106459 6.898532 7.737290 6.753450 15 H 7.516358 6.837419 7.534663 8.596624 7.763759 16 H 6.888681 6.429461 7.255453 7.958015 6.839596 17 H 6.737755 6.352717 7.219444 7.803352 6.578047 18 O 5.736334 4.768473 5.278539 6.769963 6.593544 19 H 4.615385 4.423243 5.403244 5.671292 4.412835 20 H 3.875798 2.491421 2.144601 4.505730 5.783051 21 H 4.456408 3.215071 3.372835 5.318292 5.944756 22 H 4.437333 3.196154 3.345658 5.292676 5.932202 11 12 13 14 15 11 Br 0.000000 12 N 3.030477 0.000000 13 C 4.272116 1.377009 0.000000 14 C 4.562856 2.408758 1.519713 0.000000 15 H 5.633639 3.313524 2.133407 1.086803 0.000000 16 H 4.534865 2.779397 2.152642 1.093263 1.772677 17 H 4.179840 2.632254 2.178847 1.091364 1.778945 18 O 5.339613 2.315798 1.217609 2.390063 2.512469 19 H 2.324347 1.011576 1.977693 2.362486 3.409888 20 H 6.352621 4.229754 4.438316 5.953920 6.329511 21 H 5.777032 3.210469 3.112997 4.560905 4.902750 22 H 5.783553 3.224995 3.138716 4.594851 4.866662 16 17 18 19 20 16 H 0.000000 17 H 1.765103 0.000000 18 O 3.012431 3.186149 0.000000 19 H 2.570444 2.257129 3.122937 0.000000 20 H 6.413899 6.491214 3.849401 5.189524 0.000000 21 H 4.891506 5.283588 2.449836 4.197260 1.767964 22 H 5.263062 5.064942 2.500497 4.198914 1.767488 21 22 21 H 0.000000 22 H 1.750235 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 2.337011 2.187964 -0.001619 2 6 0 0.868384 1.838167 0.006980 3 6 0 0.327653 0.525760 0.006414 4 6 0 -1.081823 0.414184 0.006026 5 6 0 -1.937453 1.500953 -0.000327 6 6 0 -1.397716 2.775256 -0.002454 7 6 0 -0.020224 2.919452 -0.000335 8 1 0 0.400847 3.917162 -0.004681 9 1 0 -2.044287 3.643356 -0.009718 10 1 0 -3.007429 1.347895 -0.005015 11 35 0 -1.942949 -1.320478 0.001272 12 7 0 1.025759 -0.711917 -0.013544 13 6 0 2.326283 -1.164448 -0.015697 14 6 0 2.412146 -2.681656 -0.000362 15 1 0 3.438206 -2.975240 -0.205665 16 1 0 2.127843 -3.059887 0.985202 17 1 0 1.748189 -3.137552 -0.736838 18 8 0 3.329223 -0.474571 0.011771 19 1 0 0.375080 -1.485884 -0.043155 20 1 0 2.446061 3.272148 0.014550 21 1 0 2.858553 1.775106 0.859779 22 1 0 2.840473 1.805835 -0.890092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7778393 0.5982104 0.3395695 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 960.7737396795 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= 4.61D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 0.000293 -0.000136 0.003726 Ang= 0.43 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= 10750347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1537 649. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1118 899. Error on total polarization charges = 0.01819 SCF Done: E(RB3LYP) = -3053.26019143 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 0.001914651 -0.000344271 -0.001263367 2 6 0.000517093 -0.000758498 0.001405251 3 6 0.001633775 -0.000937552 -0.001127558 4 6 -0.000462154 -0.000149523 -0.000207967 5 6 0.000764126 0.000321546 0.000088941 6 6 -0.000730138 -0.000276957 0.000137056 7 6 0.000756833 0.000655638 -0.000628853 8 1 0.000044089 0.000046740 -0.000276890 9 1 0.000017819 0.000049580 0.000062777 10 1 0.000017648 0.000105709 0.000047398 11 35 0.000222421 0.000100095 0.000357306 12 7 -0.001411416 -0.001031555 0.002341314 13 6 -0.000540524 0.003452479 -0.000790943 14 6 0.000168795 -0.000859009 0.000958404 15 1 -0.000039814 -0.000179890 -0.000036856 16 1 -0.000418759 -0.000019042 -0.000094958 17 1 0.000095931 -0.000062827 -0.000030349 18 8 -0.001993351 -0.000882377 -0.001625494 19 1 -0.000404756 0.000172799 0.000410610 20 1 -0.000147076 0.000005948 0.000294207 21 1 0.000026145 -0.000407412 -0.000229206 22 1 -0.000031341 0.000998377 0.000209176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003452479 RMS 0.000859236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005423352 RMS 0.001195027 Search for a local minimum. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -5.58D-04 DEPred=-6.09D-04 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 4.2426D-01 5.8719D-01 Trust test= 9.16D-01 RLast= 1.96D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00599 0.00653 0.01307 0.01370 0.01535 Eigenvalues --- 0.01755 0.02045 0.02132 0.02171 0.02184 Eigenvalues --- 0.02193 0.02229 0.02232 0.02245 0.02977 Eigenvalues --- 0.06708 0.07139 0.07320 0.07476 0.15334 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16103 0.16758 0.17235 Eigenvalues --- 0.20555 0.22164 0.23267 0.23596 0.24985 Eigenvalues --- 0.25101 0.25602 0.29800 0.30951 0.32574 Eigenvalues --- 0.34506 0.34558 0.34760 0.34807 0.35128 Eigenvalues --- 0.35188 0.35521 0.35619 0.35855 0.36420 Eigenvalues --- 0.41074 0.43046 0.45585 0.46077 0.47091 Eigenvalues --- 0.47275 0.48478 0.51240 0.83386 1.30720 RFO step: Lambda=-3.43841084D-04 EMin= 5.98630405D-03 Quartic linear search produced a step of -0.06184. Iteration 1 RMS(Cart)= 0.01452308 RMS(Int)= 0.00016801 Iteration 2 RMS(Cart)= 0.00030135 RMS(Int)= 0.00007338 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85299 0.00058 -0.00006 0.00117 0.00111 2.85410 R2 2.05938 0.00011 0.00009 -0.00025 -0.00016 2.05921 R3 2.05665 -0.00020 0.00002 -0.00053 -0.00052 2.05613 R4 2.06048 -0.00092 -0.00016 -0.00106 -0.00122 2.05926 R5 2.68235 -0.00312 0.00055 -0.00660 -0.00606 2.67629 R6 2.64484 -0.00104 -0.00007 -0.00065 -0.00072 2.64413 R7 2.67186 -0.00014 0.00004 0.00083 0.00087 2.67273 R8 2.68554 -0.00454 0.00094 -0.01391 -0.01297 2.67256 R9 2.61385 0.00001 0.00009 -0.00144 -0.00135 2.61250 R10 3.65974 0.00036 -0.00028 0.00376 0.00348 3.66322 R11 2.61519 0.00107 -0.00026 0.00318 0.00293 2.61811 R12 2.04256 0.00005 0.00001 0.00003 0.00003 2.04260 R13 2.61731 0.00061 -0.00002 0.00024 0.00024 2.61754 R14 2.04554 0.00002 0.00003 -0.00032 -0.00029 2.04525 R15 2.04645 0.00007 -0.00003 0.00045 0.00042 2.04687 R16 2.60217 0.00058 -0.00012 0.00388 0.00376 2.60593 R17 1.91160 -0.00004 -0.00005 0.00041 0.00036 1.91196 R18 2.87184 -0.00025 -0.00029 0.00259 0.00230 2.87414 R19 2.30095 0.00245 0.00023 -0.00208 -0.00185 2.29909 R20 2.05376 0.00006 -0.00001 0.00030 0.00030 2.05406 R21 2.06597 -0.00018 -0.00001 -0.00045 -0.00046 2.06550 R22 2.06238 0.00007 0.00001 0.00009 0.00009 2.06247 A1 1.90473 -0.00046 0.00037 -0.00407 -0.00369 1.90104 A2 1.95386 0.00046 -0.00021 0.00298 0.00276 1.95662 A3 1.95261 0.00015 0.00003 -0.00066 -0.00064 1.95198 A4 1.89411 0.00009 -0.00012 0.00219 0.00207 1.89617 A5 1.89078 0.00023 0.00005 0.00167 0.00172 1.89250 A6 1.86577 -0.00047 -0.00012 -0.00195 -0.00207 1.86371 A7 2.19542 -0.00274 0.00052 -0.00591 -0.00538 2.19005 A8 2.02482 0.00215 -0.00046 0.00406 0.00361 2.02843 A9 2.06287 0.00059 -0.00006 0.00190 0.00182 2.06468 A10 2.04061 0.00120 -0.00005 -0.00043 -0.00046 2.04016 A11 2.23714 -0.00542 0.00013 -0.00480 -0.00459 2.23254 A12 2.00531 0.00423 -0.00018 0.00520 0.00509 2.01040 A13 2.15875 -0.00096 -0.00006 0.00052 0.00044 2.15920 A14 2.11057 0.00088 0.00016 -0.00056 -0.00038 2.11019 A15 2.01383 0.00008 -0.00011 0.00006 -0.00004 2.01380 A16 2.07399 -0.00012 0.00002 0.00003 0.00004 2.07403 A17 2.09568 0.00005 0.00010 -0.00099 -0.00089 2.09479 A18 2.11351 0.00007 -0.00012 0.00096 0.00085 2.11436 A19 2.07574 -0.00023 0.00021 -0.00253 -0.00232 2.07342 A20 2.10077 0.00006 -0.00018 0.00172 0.00154 2.10231 A21 2.10667 0.00018 -0.00003 0.00082 0.00078 2.10745 A22 2.15439 -0.00047 -0.00007 0.00056 0.00049 2.15488 A23 2.05435 -0.00004 0.00015 -0.00259 -0.00243 2.05192 A24 2.07444 0.00051 -0.00008 0.00202 0.00194 2.07639 A25 2.41914 -0.00472 -0.00020 -0.00164 -0.00186 2.41728 A26 1.92920 0.00181 0.00060 -0.00457 -0.00398 1.92521 A27 1.93480 0.00292 -0.00041 0.00632 0.00589 1.94070 A28 1.96215 -0.00086 0.00059 -0.00958 -0.00941 1.95274 A29 2.20398 -0.00043 -0.00009 0.00497 0.00446 2.20843 A30 2.11634 0.00132 -0.00045 0.00646 0.00559 2.12193 A31 1.89771 -0.00005 -0.00001 0.00065 0.00064 1.89835 A32 1.91750 -0.00054 -0.00009 -0.00298 -0.00308 1.91442 A33 1.95612 0.00023 0.00012 0.00023 0.00035 1.95647 A34 1.89901 0.00023 0.00002 0.00073 0.00075 1.89977 A35 1.91139 -0.00008 0.00012 -0.00148 -0.00135 1.91004 A36 1.88138 0.00022 -0.00016 0.00286 0.00270 1.88408 D1 -3.12851 0.00006 0.00282 -0.00789 -0.00507 -3.13358 D2 0.02628 -0.00017 0.00113 -0.01192 -0.01079 0.01549 D3 -1.03139 0.00016 0.00278 -0.00598 -0.00320 -1.03459 D4 2.12340 -0.00007 0.00109 -0.01001 -0.00892 2.11448 D5 1.06250 -0.00001 0.00249 -0.00687 -0.00438 1.05812 D6 -2.06590 -0.00025 0.00080 -0.01090 -0.01009 -2.07599 D7 -3.13418 -0.00018 -0.00280 0.00430 0.00152 -3.13266 D8 -0.01024 0.00031 0.00254 0.00226 0.00480 -0.00545 D9 -0.00604 0.00007 -0.00108 0.00842 0.00735 0.00131 D10 3.11790 0.00056 0.00426 0.00638 0.01063 3.12852 D11 3.13432 0.00011 0.00154 -0.00077 0.00079 3.13511 D12 -0.00710 0.00009 0.00136 -0.00062 0.00076 -0.00634 D13 0.00487 -0.00008 -0.00001 -0.00441 -0.00444 0.00043 D14 -3.13655 -0.00010 -0.00019 -0.00427 -0.00447 -3.14102 D15 0.00564 -0.00009 0.00136 -0.00898 -0.00762 -0.00197 D16 3.13920 0.00018 0.00296 -0.00492 -0.00196 3.13724 D17 -3.12064 -0.00042 -0.00326 -0.00712 -0.01039 -3.13103 D18 0.01291 -0.00014 -0.00166 -0.00306 -0.00473 0.00819 D19 0.02411 0.00009 -0.00171 0.01808 0.01636 0.04046 D20 -3.10505 -0.00013 -0.00145 0.00523 0.00380 -3.10125 D21 -3.13484 0.00054 0.00353 0.01603 0.01954 -3.11530 D22 0.01918 0.00032 0.00380 0.00318 0.00699 0.02617 D23 -0.00351 0.00010 -0.00047 0.00479 0.00432 0.00081 D24 3.13651 0.00015 0.00011 0.00526 0.00537 -3.14131 D25 -3.13747 -0.00017 -0.00199 0.00094 -0.00106 -3.13853 D26 0.00254 -0.00011 -0.00141 0.00141 -0.00000 0.00254 D27 0.00180 -0.00009 -0.00068 -0.00012 -0.00080 0.00100 D28 3.13911 0.00004 0.00027 0.00131 0.00159 3.14070 D29 -3.13820 -0.00014 -0.00127 -0.00059 -0.00186 -3.14006 D30 -0.00089 -0.00001 -0.00031 0.00084 0.00053 -0.00036 D31 -0.00265 0.00008 0.00093 0.00007 0.00101 -0.00164 D32 3.13877 0.00010 0.00111 -0.00007 0.00104 3.13981 D33 -3.13995 -0.00004 -0.00003 -0.00136 -0.00139 -3.14134 D34 0.00147 -0.00002 0.00015 -0.00151 -0.00136 0.00011 D35 3.11056 0.00048 0.00151 0.02419 0.02568 3.13624 D36 0.00967 -0.00045 -0.00075 -0.02820 -0.02896 -0.01929 D37 -0.04349 0.00070 0.00125 0.03701 0.03826 -0.00523 D38 3.13880 -0.00023 -0.00101 -0.01538 -0.01637 3.12243 D39 2.94313 -0.00046 -0.00052 -0.03095 -0.03148 2.91165 D40 -1.26355 -0.00053 -0.00056 -0.03142 -0.03198 -1.29554 D41 0.82762 -0.00047 -0.00074 -0.02969 -0.03044 0.79718 D42 -0.23684 0.00038 0.00161 0.01843 0.02005 -0.21680 D43 1.83966 0.00031 0.00157 0.01796 0.01954 1.85920 D44 -2.35235 0.00036 0.00139 0.01970 0.02109 -2.33127 Item Value Threshold Converged? Maximum Force 0.005423 0.000450 NO RMS Force 0.001195 0.000300 NO Maximum Displacement 0.064665 0.001800 NO RMS Displacement 0.014675 0.001200 NO Predicted change in Energy=-1.761617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489637 -0.008434 -0.045492 2 6 0 -0.167744 0.014886 1.429946 3 6 0 1.134167 0.034106 1.987058 4 6 0 1.226004 0.043241 3.398390 5 6 0 0.128332 0.036736 4.238813 6 6 0 -1.139892 0.019375 3.681347 7 6 0 -1.262209 0.007942 2.301662 8 1 0 -2.252403 -0.007332 1.862900 9 1 0 -2.017480 0.013096 4.314733 10 1 0 0.267782 0.044664 5.310646 11 35 0 2.950357 0.062298 4.283829 12 7 0 2.372174 0.029458 1.303358 13 6 0 2.834673 0.044979 0.004323 14 6 0 4.354343 0.033956 -0.056535 15 1 0 4.661939 -0.188045 -1.075154 16 1 0 4.741210 1.017319 0.222783 17 1 0 4.787094 -0.702979 0.622314 18 8 0 2.156649 0.051561 -1.005837 19 1 0 3.138113 0.008779 1.964101 20 1 0 -1.572069 -0.011466 -0.171000 21 1 0 -0.081400 0.854634 -0.567342 22 1 0 -0.083531 -0.893223 -0.535085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510323 0.000000 3 C 2.601885 1.416232 0.000000 4 C 3.847910 2.412075 1.414346 0.000000 5 C 4.328878 2.824512 2.466193 1.382475 0.000000 6 C 3.783244 2.452326 2.835873 2.382876 1.385446 7 C 2.471086 1.399211 2.417080 2.719423 2.384741 8 H 2.597942 2.129259 3.389098 3.802578 3.363748 9 H 4.620209 3.426883 3.918085 3.370576 2.147284 10 H 5.409687 3.905176 3.434672 2.138905 1.080896 11 Br 5.530061 4.227226 2.928224 1.938493 2.822499 12 N 3.163984 2.543112 1.414259 2.388107 3.694831 13 C 3.325112 3.323825 2.612102 3.755997 5.025460 14 C 4.844178 4.760174 3.813897 4.660805 6.025711 15 H 5.256538 5.444496 4.676715 5.645506 6.988730 16 H 5.337218 5.153634 4.134022 4.836319 6.194246 17 H 5.363976 5.071293 3.968589 4.576550 5.943930 18 O 2.815793 3.367074 3.162783 4.501487 5.623223 19 H 4.147208 3.348739 2.004238 2.390509 3.772781 20 H 1.089688 2.129754 3.461647 4.535719 4.726535 21 H 1.088058 2.168361 2.945476 4.253786 4.879760 22 H 1.089713 2.166356 2.950242 4.250185 4.868245 6 7 8 9 10 6 C 0.000000 7 C 1.385145 0.000000 8 H 2.131935 1.083157 0.000000 9 H 1.082302 2.150097 2.463147 0.000000 10 H 2.153322 3.375827 4.270947 2.493042 0.000000 11 Br 4.134605 4.655926 5.738854 4.968176 2.872433 12 N 4.241408 3.769060 4.658449 5.323318 4.526263 13 C 5.414641 4.697189 5.416215 6.490304 5.894574 14 C 6.645194 6.091587 6.880046 7.727131 6.745868 15 H 7.505236 6.821790 7.514847 8.585218 7.755076 16 H 6.895283 6.432855 7.256067 7.964447 6.844266 17 H 6.708848 6.318203 7.181747 7.774892 6.554663 18 O 5.730438 4.757104 5.260499 6.762640 6.592862 19 H 4.609813 4.413251 5.391490 5.666183 4.409019 20 H 3.876636 2.492076 2.144672 4.507860 5.782443 21 H 4.457513 3.215957 3.370803 5.318952 5.943797 22 H 4.441512 3.201329 3.352482 5.299274 5.930904 11 12 13 14 15 11 Br 0.000000 12 N 3.036211 0.000000 13 C 4.281104 1.378999 0.000000 14 C 4.561879 2.403815 1.520928 0.000000 15 H 5.631241 3.308723 2.135057 1.086960 0.000000 16 H 4.539969 2.784932 2.151291 1.093018 1.773083 17 H 4.167247 2.613833 2.180207 1.091413 1.778262 18 O 5.348893 2.319336 1.216628 2.394023 2.517676 19 H 2.327929 1.011767 1.983461 2.358563 3.405562 20 H 6.348486 4.210992 4.410589 5.927691 6.301708 21 H 5.775223 3.193816 3.079906 4.539852 4.883064 22 H 5.774030 3.203389 3.112410 4.558881 4.827881 16 17 18 19 20 16 H 0.000000 17 H 1.766680 0.000000 18 O 3.020290 3.184250 0.000000 19 H 2.572793 2.241903 3.128200 0.000000 20 H 6.408662 6.445656 3.821552 5.171546 0.000000 21 H 4.889615 5.248206 2.417864 4.181978 1.768985 22 H 5.244298 5.009865 2.476415 4.175947 1.767992 21 22 21 H 0.000000 22 H 1.748155 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 2.363178 2.146571 -0.012290 2 6 0 0.888169 1.822100 -0.000311 3 6 0 0.333120 0.519172 0.003279 4 6 0 -1.078087 0.424985 0.003644 5 6 0 -1.920280 1.521317 0.002994 6 6 0 -1.364833 2.790543 0.000939 7 6 0 0.014691 2.915180 -0.001606 8 1 0 0.451887 3.906178 -0.004909 9 1 0 -1.999629 3.667133 -0.000443 10 1 0 -2.991908 1.380077 0.003590 11 35 0 -1.960755 -1.300891 0.001176 12 7 0 1.018889 -0.717634 -0.009447 13 6 0 2.318583 -1.178174 0.008887 14 6 0 2.382023 -2.697568 -0.016403 15 1 0 3.402372 -3.001377 -0.235653 16 1 0 2.097872 -3.094327 0.961620 17 1 0 1.708011 -3.124298 -0.761246 18 8 0 3.327564 -0.498623 0.027632 19 1 0 0.359543 -1.484399 -0.041180 20 1 0 2.486904 3.229183 -0.004216 21 1 0 2.880886 1.730888 0.849717 22 1 0 2.858367 1.749784 -0.898191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7818286 0.5966534 0.3398281 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 961.1823622726 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= 1.05D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 4.58D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000071 -0.000030 0.005376 Ang= -0.62 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10648368. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1646 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1562 231. Error on total polarization charges = 0.01822 SCF Done: E(RB3LYP) = -3053.26027134 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 0.000646864 -0.000442248 -0.000399385 2 6 -0.000572619 -0.000077087 0.000310348 3 6 -0.000385907 -0.000259797 0.001013550 4 6 0.000170712 0.000218838 -0.000149741 5 6 -0.000328375 0.000033366 0.000040969 6 6 0.000426695 -0.000053010 0.000001678 7 6 0.000052068 0.000338195 -0.000844896 8 1 0.000011030 -0.000019756 0.000023903 9 1 0.000028579 0.000021282 0.000157756 10 1 -0.000129388 0.000002834 0.000057935 11 35 -0.000151284 0.000064717 -0.000167186 12 7 0.000630580 0.000303766 0.000825253 13 6 0.001799391 -0.004236522 0.001730975 14 6 -0.000366556 0.001320608 -0.000262067 15 1 -0.000080062 0.000086222 -0.000067160 16 1 0.000308626 0.000005662 -0.000081359 17 1 -0.000307812 0.000165215 -0.000016746 18 8 -0.001285850 0.001935002 -0.001770554 19 1 0.000273876 0.000223518 -0.000539614 20 1 -0.000274056 -0.000020604 -0.000061973 21 1 -0.000239489 -0.000246097 0.000073978 22 1 -0.000227022 0.000635895 0.000124335 ------------------------------------------------------------------- Cartesian Forces: Max 0.004236522 RMS 0.000787605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002195068 RMS 0.000462866 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 Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -7.99D-05 DEPred=-1.76D-04 R= 4.54D-01 Trust test= 4.54D-01 RLast= 9.78D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00570 0.00649 0.01252 0.01521 0.01659 Eigenvalues --- 0.01986 0.02104 0.02158 0.02183 0.02192 Eigenvalues --- 0.02227 0.02232 0.02244 0.02384 0.03145 Eigenvalues --- 0.06603 0.07125 0.07343 0.07489 0.15393 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16024 0.16085 0.16338 0.16826 0.17277 Eigenvalues --- 0.21142 0.22233 0.22962 0.23529 0.24998 Eigenvalues --- 0.25287 0.25787 0.29789 0.30904 0.32516 Eigenvalues --- 0.34507 0.34565 0.34673 0.34865 0.35047 Eigenvalues --- 0.35326 0.35608 0.35812 0.35874 0.36154 Eigenvalues --- 0.40766 0.43107 0.45580 0.46191 0.47077 Eigenvalues --- 0.47562 0.48492 0.50438 0.81471 1.18734 RFO step: Lambda=-1.54775163D-04 EMin= 5.69529907D-03 Quartic linear search produced a step of -0.35170. Iteration 1 RMS(Cart)= 0.02060016 RMS(Int)= 0.00026481 Iteration 2 RMS(Cart)= 0.00045003 RMS(Int)= 0.00003298 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85410 0.00028 -0.00039 0.00141 0.00102 2.85511 R2 2.05921 0.00028 0.00006 0.00035 0.00041 2.05962 R3 2.05613 -0.00032 0.00018 -0.00100 -0.00081 2.05532 R4 2.05926 -0.00065 0.00043 -0.00207 -0.00164 2.05762 R5 2.67629 0.00054 0.00213 -0.00338 -0.00125 2.67504 R6 2.64413 -0.00062 0.00025 -0.00117 -0.00092 2.64321 R7 2.67273 -0.00029 -0.00031 0.00068 0.00038 2.67311 R8 2.67256 0.00094 0.00456 -0.00854 -0.00398 2.66858 R9 2.61250 0.00023 0.00047 -0.00093 -0.00046 2.61204 R10 3.66322 -0.00021 -0.00123 0.00224 0.00102 3.66424 R11 2.61811 -0.00016 -0.00103 0.00193 0.00090 2.61901 R12 2.04260 0.00004 -0.00001 0.00008 0.00007 2.04267 R13 2.61754 0.00024 -0.00008 0.00028 0.00020 2.61774 R14 2.04525 0.00007 0.00010 -0.00014 -0.00004 2.04522 R15 2.04687 -0.00002 -0.00015 0.00031 0.00016 2.04703 R16 2.60593 0.00044 -0.00132 0.00390 0.00258 2.60851 R17 1.91196 -0.00015 -0.00013 0.00009 -0.00004 1.91193 R18 2.87414 -0.00043 -0.00081 0.00128 0.00047 2.87461 R19 2.29909 0.00220 0.00065 -0.00066 -0.00001 2.29909 R20 2.05406 0.00002 -0.00010 0.00028 0.00018 2.05423 R21 2.06550 0.00009 0.00016 -0.00019 -0.00002 2.06548 R22 2.06247 -0.00024 -0.00003 -0.00035 -0.00039 2.06208 A1 1.90104 -0.00002 0.00130 -0.00294 -0.00164 1.89939 A2 1.95662 0.00010 -0.00097 0.00242 0.00145 1.95808 A3 1.95198 0.00023 0.00022 0.00036 0.00058 1.95256 A4 1.89617 -0.00010 -0.00073 0.00121 0.00049 1.89666 A5 1.89250 -0.00008 -0.00061 0.00132 0.00071 1.89321 A6 1.86371 -0.00015 0.00073 -0.00230 -0.00157 1.86214 A7 2.19005 0.00008 0.00189 -0.00314 -0.00125 2.18880 A8 2.02843 -0.00021 -0.00127 0.00148 0.00021 2.02864 A9 2.06468 0.00013 -0.00064 0.00169 0.00106 2.06574 A10 2.04016 0.00009 0.00016 -0.00071 -0.00055 2.03960 A11 2.23254 -0.00098 0.00162 -0.00407 -0.00246 2.23008 A12 2.01040 0.00089 -0.00179 0.00489 0.00309 2.01349 A13 2.15920 -0.00022 -0.00016 0.00028 0.00013 2.15933 A14 2.11019 -0.00003 0.00013 -0.00049 -0.00036 2.10983 A15 2.01380 0.00025 0.00001 0.00022 0.00023 2.01403 A16 2.07403 0.00001 -0.00002 0.00008 0.00007 2.07410 A17 2.09479 0.00014 0.00031 -0.00025 0.00007 2.09486 A18 2.11436 -0.00015 -0.00030 0.00016 -0.00014 2.11422 A19 2.07342 0.00025 0.00082 -0.00136 -0.00055 2.07287 A20 2.10231 -0.00027 -0.00054 0.00049 -0.00005 2.10227 A21 2.10745 0.00002 -0.00028 0.00087 0.00060 2.10805 A22 2.15488 -0.00026 -0.00017 0.00001 -0.00016 2.15472 A23 2.05192 0.00014 0.00085 -0.00168 -0.00082 2.05109 A24 2.07639 0.00011 -0.00068 0.00167 0.00099 2.07737 A25 2.41728 -0.00150 0.00065 -0.00348 -0.00286 2.41441 A26 1.92521 0.00131 0.00140 -0.00010 0.00127 1.92648 A27 1.94070 0.00019 -0.00207 0.00358 0.00147 1.94217 A28 1.95274 0.00093 0.00331 -0.00586 -0.00274 1.94999 A29 2.20843 -0.00055 -0.00157 0.00296 0.00121 2.20964 A30 2.12193 -0.00037 -0.00197 0.00326 0.00110 2.12303 A31 1.89835 -0.00014 -0.00023 0.00004 -0.00019 1.89817 A32 1.91442 0.00052 0.00108 -0.00027 0.00081 1.91523 A33 1.95647 -0.00040 -0.00012 -0.00138 -0.00151 1.95496 A34 1.89977 -0.00015 -0.00027 0.00006 -0.00021 1.89956 A35 1.91004 0.00022 0.00048 -0.00053 -0.00006 1.90998 A36 1.88408 -0.00005 -0.00095 0.00212 0.00117 1.88525 D1 -3.13358 -0.00000 0.00178 -0.00821 -0.00643 -3.14001 D2 0.01549 -0.00006 0.00379 -0.01419 -0.01040 0.00509 D3 -1.03459 -0.00008 0.00113 -0.00713 -0.00600 -1.04059 D4 2.11448 -0.00013 0.00314 -0.01311 -0.00997 2.10451 D5 1.05812 -0.00004 0.00154 -0.00814 -0.00660 1.05152 D6 -2.07599 -0.00009 0.00355 -0.01412 -0.01057 -2.08657 D7 -3.13266 -0.00006 -0.00053 -0.00066 -0.00119 -3.13386 D8 -0.00545 0.00020 -0.00169 0.00956 0.00786 0.00241 D9 0.00131 -0.00001 -0.00258 0.00544 0.00285 0.00416 D10 3.12852 0.00025 -0.00374 0.01565 0.01191 3.14043 D11 3.13511 0.00002 -0.00028 0.00122 0.00094 3.13605 D12 -0.00634 0.00004 -0.00027 0.00180 0.00153 -0.00481 D13 0.00043 -0.00003 0.00156 -0.00429 -0.00273 -0.00230 D14 -3.14102 -0.00001 0.00157 -0.00371 -0.00214 3.14003 D15 -0.00197 0.00003 0.00268 -0.00482 -0.00214 -0.00411 D16 3.13724 0.00013 0.00069 0.00198 0.00267 3.13991 D17 -3.13103 -0.00018 0.00365 -0.01366 -0.01002 -3.14105 D18 0.00819 -0.00008 0.00166 -0.00686 -0.00521 0.00298 D19 0.04046 0.00032 -0.00575 0.02682 0.02107 0.06154 D20 -3.10125 -0.00008 -0.00134 0.00307 0.00173 -3.09952 D21 -3.11530 0.00057 -0.00687 0.03686 0.02999 -3.08531 D22 0.02617 0.00017 -0.00246 0.01310 0.01064 0.03681 D23 0.00081 -0.00002 -0.00152 0.00255 0.00103 0.00184 D24 -3.14131 0.00002 -0.00189 0.00453 0.00264 -3.13866 D25 -3.13853 -0.00011 0.00037 -0.00391 -0.00354 3.14112 D26 0.00254 -0.00007 0.00000 -0.00192 -0.00192 0.00062 D27 0.00100 -0.00002 0.00028 -0.00094 -0.00066 0.00034 D28 3.14070 0.00003 -0.00056 0.00208 0.00152 -3.14096 D29 -3.14006 -0.00005 0.00065 -0.00295 -0.00230 3.14083 D30 -0.00036 -0.00001 -0.00019 0.00007 -0.00011 -0.00047 D31 -0.00164 0.00004 -0.00035 0.00194 0.00158 -0.00006 D32 3.13981 0.00002 -0.00036 0.00135 0.00098 3.14079 D33 -3.14134 -0.00000 0.00049 -0.00110 -0.00061 3.14124 D34 0.00011 -0.00002 0.00048 -0.00168 -0.00121 -0.00110 D35 3.13624 -0.00090 -0.00903 -0.02192 -0.03095 3.10529 D36 -0.01929 0.00057 0.01018 0.00719 0.01738 -0.00191 D37 -0.00523 -0.00050 -0.01346 0.00198 -0.01149 -0.01671 D38 3.12243 0.00097 0.00576 0.03108 0.03684 -3.12392 D39 2.91165 0.00063 0.01107 0.00750 0.01856 2.93021 D40 -1.29554 0.00067 0.01125 0.00743 0.01868 -1.27686 D41 0.79718 0.00071 0.01070 0.00903 0.01973 0.81691 D42 -0.21680 -0.00075 -0.00705 -0.01996 -0.02701 -0.24380 D43 1.85920 -0.00071 -0.00687 -0.02002 -0.02689 1.83231 D44 -2.33127 -0.00067 -0.00742 -0.01843 -0.02584 -2.35711 Item Value Threshold Converged? Maximum Force 0.002195 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.083785 0.001800 NO RMS Displacement 0.020607 0.001200 NO Predicted change in Energy=-1.094130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483079 -0.025116 -0.045076 2 6 0 -0.164272 0.003623 1.431485 3 6 0 1.136564 0.013938 1.989665 4 6 0 1.226216 0.031750 3.401257 5 6 0 0.127479 0.044079 4.239820 6 6 0 -1.140499 0.036660 3.680398 7 6 0 -1.260225 0.016736 2.300478 8 1 0 -2.249301 0.010111 1.858785 9 1 0 -2.018956 0.046564 4.312499 10 1 0 0.265343 0.060240 5.311804 11 35 0 2.950042 0.044466 4.289012 12 7 0 2.371679 0.002666 1.305166 13 6 0 2.829569 0.036750 0.003406 14 6 0 4.349445 0.045738 -0.058850 15 1 0 4.658433 -0.143708 -1.083703 16 1 0 4.725606 1.025074 0.247848 17 1 0 4.790118 -0.705934 0.598061 18 8 0 2.149212 0.091628 -1.003707 19 1 0 3.139225 -0.025430 1.963738 20 1 0 -1.565659 -0.025445 -0.171228 21 1 0 -0.071528 0.833379 -0.570951 22 1 0 -0.078937 -0.912219 -0.530153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510860 0.000000 3 C 2.600950 1.415572 0.000000 4 C 3.847354 2.411275 1.414548 0.000000 5 C 4.328731 2.823739 2.466243 1.382231 0.000000 6 C 3.783541 2.451881 2.836214 2.383125 1.385921 7 C 2.471301 1.398725 2.416859 2.719251 2.384852 8 H 2.597204 2.128374 3.388396 3.802487 3.364457 9 H 4.620879 3.426651 3.918408 3.370715 2.147667 10 H 5.409583 3.904439 3.434789 2.138756 1.080933 11 Br 5.529510 4.226828 2.928589 1.939033 2.822991 12 N 3.158096 2.539095 1.412153 2.388834 3.694637 13 C 3.313580 3.317166 2.609983 3.757147 5.024793 14 C 4.833063 4.753579 3.810516 4.661234 6.025244 15 H 5.246709 5.441172 4.676966 5.650288 6.993190 16 H 5.321570 5.133738 4.115525 4.814188 6.167736 17 H 5.355720 5.073859 3.975328 4.593852 5.963650 18 O 2.803847 3.360077 3.160976 4.501024 5.619986 19 H 4.142031 3.346226 2.003216 2.393602 3.775711 20 H 1.089905 2.129183 3.460205 4.534366 4.725346 21 H 1.087627 2.169527 2.947495 4.255018 4.879151 22 H 1.088844 2.166581 2.946980 4.248586 4.869267 6 7 8 9 10 6 C 0.000000 7 C 1.385248 0.000000 8 H 2.132703 1.083240 0.000000 9 H 1.082283 2.150533 2.464772 0.000000 10 H 2.153702 3.375994 4.271919 2.493355 0.000000 11 Br 4.135577 4.656327 5.739369 4.969054 2.872971 12 N 4.240080 3.765842 4.654031 5.321997 4.526932 13 C 5.411257 4.690773 5.407223 6.486645 5.895328 14 C 6.642405 6.085693 6.871830 7.724327 6.747150 15 H 7.507117 6.819745 7.509906 8.587358 7.761658 16 H 6.868082 6.407823 7.230117 7.935237 6.816781 17 H 6.724914 6.326699 7.187181 7.792739 6.578752 18 O 5.724165 4.748421 5.248564 6.755568 6.590571 19 H 4.611596 4.412519 5.389665 5.668217 4.413171 20 H 3.875518 2.490862 2.142331 4.507157 5.781310 21 H 4.455494 3.213255 3.365127 5.315979 5.942897 22 H 4.444775 3.204819 3.356814 5.304169 5.932341 11 12 13 14 15 11 Br 0.000000 12 N 3.039669 0.000000 13 C 4.287306 1.380364 0.000000 14 C 4.567520 2.402906 1.521178 0.000000 15 H 5.640928 3.310191 2.135208 1.087054 0.000000 16 H 4.521640 2.775647 2.152090 1.093005 1.773018 17 H 4.191909 2.617434 2.179208 1.091208 1.778136 18 O 5.353170 2.321272 1.216624 2.394971 2.521502 19 H 2.334004 1.011747 1.985612 2.358084 3.407180 20 H 6.347455 4.205135 4.399135 5.916600 6.291734 21 H 5.776808 3.190480 3.062820 4.519694 4.856969 22 H 5.771855 3.195454 3.105581 4.555258 4.831118 16 17 18 19 20 16 H 0.000000 17 H 1.767258 0.000000 18 O 3.012560 3.190008 0.000000 19 H 2.562117 2.248023 3.130425 0.000000 20 H 6.392123 6.438227 3.808805 5.166625 0.000000 21 H 4.870285 5.231795 2.381000 4.179849 1.769120 22 H 5.238514 5.002311 2.489299 4.166827 1.767919 21 22 21 H 0.000000 22 H 1.746091 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 2.374243 2.128959 -0.036742 2 6 0 0.896716 1.814210 -0.013377 3 6 0 0.334783 0.514951 -0.013939 4 6 0 -1.077094 0.429243 0.000347 5 6 0 -1.912522 1.530273 0.019214 6 6 0 -1.349447 2.796651 0.022429 7 6 0 0.030850 2.912538 0.006192 8 1 0 0.475393 3.900357 0.007873 9 1 0 -1.979041 3.676830 0.037639 10 1 0 -2.984928 1.395388 0.032175 11 35 0 -1.969820 -1.292059 -0.001650 12 7 0 1.015753 -0.722016 -0.033084 13 6 0 2.316121 -1.183905 0.000199 14 6 0 2.373994 -2.703980 -0.002078 15 1 0 3.398339 -3.014497 -0.191763 16 1 0 2.064217 -3.086576 0.973789 17 1 0 1.717357 -3.137112 -0.758358 18 8 0 3.325070 -0.506889 0.062209 19 1 0 0.355039 -1.487426 -0.068263 20 1 0 2.503503 3.211143 -0.028704 21 1 0 2.897178 1.709475 0.819706 22 1 0 2.859967 1.730073 -0.925867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7836724 0.5954758 0.3398368 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 961.2154370158 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= 1.05D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 4.61D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.000064 0.000061 0.002279 Ang= 0.26 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= 10490700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 978 423. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 980 471. Error on total polarization charges = 0.01824 SCF Done: E(RB3LYP) = -3053.26035871 A.U. after 10 cycles NFock= 10 Conv=0.84D-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 -0.000165961 -0.000184252 0.000156387 2 6 -0.000678442 0.000290547 -0.000394336 3 6 -0.001246957 0.000567887 0.001683703 4 6 0.000583617 0.000287872 -0.000336477 5 6 -0.000741104 -0.000105702 0.000031105 6 6 0.000746100 0.000096277 0.000016591 7 6 -0.000250124 0.000050606 -0.000639461 8 1 0.000005568 -0.000046064 0.000171910 9 1 0.000017265 -0.000011006 0.000144251 10 1 -0.000131163 -0.000060160 0.000035121 11 35 -0.000255306 -0.000008556 -0.000399759 12 7 0.001349776 -0.001498597 -0.000318923 13 6 0.002259549 0.002293007 0.002601065 14 6 -0.000595349 -0.000925443 -0.000715739 15 1 0.000028429 0.000019004 -0.000029386 16 1 -0.000152057 0.000007082 -0.000027350 17 1 0.000103512 0.000121032 0.000052895 18 8 -0.000669118 -0.000269156 -0.001394822 19 1 0.000383070 -0.000249432 -0.000633687 20 1 -0.000167875 -0.000209495 -0.000162975 21 1 -0.000369256 -0.000139652 0.000262844 22 1 -0.000054171 -0.000025800 -0.000102954 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601065 RMS 0.000722227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002597786 RMS 0.000503012 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 3 2 4 5 6 7 DE= -8.74D-05 DEPred=-1.09D-04 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 9.14D-02 DXNew= 7.1352D-01 2.7406D-01 Trust test= 7.99D-01 RLast= 9.14D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00428 0.00639 0.00817 0.01540 0.01678 Eigenvalues --- 0.02006 0.02128 0.02148 0.02186 0.02194 Eigenvalues --- 0.02229 0.02232 0.02246 0.02806 0.04421 Eigenvalues --- 0.06486 0.07192 0.07347 0.07508 0.15834 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16037 0.16130 0.16449 0.17027 0.17486 Eigenvalues --- 0.22098 0.22575 0.23499 0.24848 0.24990 Eigenvalues --- 0.25548 0.25955 0.30753 0.31365 0.32660 Eigenvalues --- 0.34498 0.34590 0.34794 0.34859 0.35108 Eigenvalues --- 0.35451 0.35616 0.35824 0.35865 0.39237 Eigenvalues --- 0.41456 0.43270 0.45568 0.46156 0.47263 Eigenvalues --- 0.47926 0.48520 0.50643 0.94129 1.19003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.37674394D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.67733 -0.67733 Iteration 1 RMS(Cart)= 0.02880707 RMS(Int)= 0.00049932 Iteration 2 RMS(Cart)= 0.00062748 RMS(Int)= 0.00004313 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00004313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85511 0.00003 0.00069 0.00097 0.00165 2.85677 R2 2.05962 0.00018 0.00028 0.00027 0.00055 2.06018 R3 2.05532 -0.00038 -0.00055 -0.00102 -0.00157 2.05374 R4 2.05762 0.00005 -0.00111 -0.00035 -0.00146 2.05616 R5 2.67504 0.00167 -0.00084 0.00018 -0.00066 2.67438 R6 2.64321 -0.00016 -0.00062 -0.00043 -0.00105 2.64216 R7 2.67311 -0.00058 0.00026 -0.00033 -0.00007 2.67304 R8 2.66858 0.00260 -0.00270 -0.00027 -0.00297 2.66561 R9 2.61204 0.00029 -0.00031 0.00009 -0.00022 2.61182 R10 3.66424 -0.00041 0.00069 0.00018 0.00087 3.66511 R11 2.61901 -0.00060 0.00061 0.00007 0.00068 2.61969 R12 2.04267 0.00002 0.00005 0.00003 0.00008 2.04275 R13 2.61774 0.00009 0.00013 0.00030 0.00043 2.61817 R14 2.04522 0.00007 -0.00002 0.00005 0.00003 2.04525 R15 2.04703 -0.00007 0.00011 -0.00006 0.00005 2.04708 R16 2.60851 -0.00012 0.00175 0.00090 0.00265 2.61115 R17 1.91193 -0.00011 -0.00003 -0.00015 -0.00017 1.91175 R18 2.87461 -0.00058 0.00032 -0.00040 -0.00009 2.87452 R19 2.29909 0.00151 -0.00000 0.00078 0.00078 2.29987 R20 2.05423 0.00003 0.00012 0.00013 0.00025 2.05448 R21 2.06548 -0.00005 -0.00002 -0.00018 -0.00020 2.06528 R22 2.06208 -0.00001 -0.00026 -0.00001 -0.00027 2.06181 A1 1.89939 0.00015 -0.00111 -0.00103 -0.00214 1.89725 A2 1.95808 -0.00008 0.00098 0.00101 0.00199 1.96007 A3 1.95256 0.00014 0.00040 0.00090 0.00129 1.95385 A4 1.89666 -0.00009 0.00033 0.00002 0.00035 1.89701 A5 1.89321 -0.00021 0.00048 -0.00070 -0.00021 1.89300 A6 1.86214 0.00007 -0.00106 -0.00025 -0.00132 1.86082 A7 2.18880 0.00119 -0.00084 0.00020 -0.00066 2.18814 A8 2.02864 -0.00096 0.00014 -0.00029 -0.00016 2.02848 A9 2.06574 -0.00023 0.00072 0.00007 0.00078 2.06652 A10 2.03960 -0.00018 -0.00037 0.00008 -0.00031 2.03930 A11 2.23008 0.00127 -0.00167 -0.00117 -0.00286 2.22722 A12 2.01349 -0.00109 0.00209 0.00104 0.00312 2.01661 A13 2.15933 0.00014 0.00009 -0.00005 0.00003 2.15936 A14 2.10983 -0.00050 -0.00025 -0.00030 -0.00055 2.10927 A15 2.01403 0.00036 0.00016 0.00036 0.00052 2.01455 A16 2.07410 0.00001 0.00005 -0.00002 0.00003 2.07413 A17 2.09486 0.00013 0.00004 0.00030 0.00034 2.09520 A18 2.11422 -0.00015 -0.00009 -0.00028 -0.00037 2.11385 A19 2.07287 0.00033 -0.00037 -0.00001 -0.00038 2.07249 A20 2.10227 -0.00029 -0.00003 -0.00043 -0.00047 2.10180 A21 2.10805 -0.00004 0.00041 0.00044 0.00085 2.10890 A22 2.15472 -0.00008 -0.00011 -0.00009 -0.00020 2.15452 A23 2.05109 0.00019 -0.00056 0.00001 -0.00055 2.05055 A24 2.07737 -0.00012 0.00067 0.00007 0.00074 2.07811 A25 2.41441 0.00038 -0.00194 -0.00181 -0.00385 2.41057 A26 1.92648 0.00051 0.00086 0.00168 0.00244 1.92892 A27 1.94217 -0.00089 0.00100 -0.00001 0.00089 1.94306 A28 1.94999 0.00118 -0.00186 0.00064 -0.00145 1.94855 A29 2.20964 -0.00033 0.00082 0.00020 0.00078 2.21042 A30 2.12303 -0.00083 0.00075 0.00005 0.00057 2.12360 A31 1.89817 0.00006 -0.00013 0.00036 0.00023 1.89840 A32 1.91523 -0.00028 0.00055 -0.00184 -0.00129 1.91395 A33 1.95496 0.00022 -0.00102 0.00105 0.00003 1.95499 A34 1.89956 0.00003 -0.00014 -0.00009 -0.00023 1.89933 A35 1.90998 -0.00001 -0.00004 -0.00005 -0.00009 1.90990 A36 1.88525 -0.00002 0.00080 0.00054 0.00134 1.88659 D1 -3.14001 -0.00026 -0.00435 -0.02730 -0.03165 3.11153 D2 0.00509 -0.00004 -0.00704 -0.01687 -0.02392 -0.01883 D3 -1.04059 -0.00032 -0.00406 -0.02732 -0.03138 -1.07197 D4 2.10451 -0.00010 -0.00676 -0.01690 -0.02366 2.08085 D5 1.05152 -0.00019 -0.00447 -0.02631 -0.03078 1.02074 D6 -2.08657 0.00003 -0.00716 -0.01589 -0.02305 -2.10962 D7 -3.13386 0.00030 -0.00081 0.01600 0.01520 -3.11866 D8 0.00241 0.00012 0.00532 0.00287 0.00819 0.01061 D9 0.00416 0.00007 0.00193 0.00538 0.00731 0.01148 D10 3.14043 -0.00010 0.00807 -0.00776 0.00031 3.14074 D11 3.13605 -0.00022 0.00064 -0.01053 -0.00990 3.12615 D12 -0.00481 -0.00014 0.00104 -0.00797 -0.00694 -0.01174 D13 -0.00230 -0.00002 -0.00185 -0.00088 -0.00273 -0.00503 D14 3.14003 0.00006 -0.00145 0.00168 0.00023 3.14026 D15 -0.00411 -0.00006 -0.00145 -0.00612 -0.00756 -0.01168 D16 3.13991 -0.00008 0.00181 -0.00754 -0.00573 3.13418 D17 -3.14105 0.00009 -0.00678 0.00538 -0.00140 3.14074 D18 0.00298 0.00007 -0.00353 0.00396 0.00044 0.00341 D19 0.06154 0.00076 0.01427 0.04400 0.05828 0.11982 D20 -3.09952 0.00061 0.00117 0.03292 0.03409 -3.06544 D21 -3.08531 0.00059 0.02031 0.03103 0.05134 -3.03397 D22 0.03681 0.00045 0.00721 0.01994 0.02715 0.06397 D23 0.00184 -0.00001 0.00070 0.00196 0.00266 0.00450 D24 -3.13866 -0.00002 0.00179 0.00072 0.00251 -3.13615 D25 3.14112 0.00000 -0.00240 0.00331 0.00092 -3.14115 D26 0.00062 -0.00001 -0.00130 0.00207 0.00077 0.00139 D27 0.00034 0.00007 -0.00045 0.00284 0.00239 0.00273 D28 -3.14096 -0.00002 0.00103 -0.00098 0.00004 -3.14091 D29 3.14083 0.00008 -0.00156 0.00410 0.00254 -3.13982 D30 -0.00047 -0.00001 -0.00008 0.00027 0.00019 -0.00028 D31 -0.00006 -0.00006 0.00107 -0.00340 -0.00233 -0.00239 D32 3.14079 -0.00013 0.00067 -0.00600 -0.00534 3.13545 D33 3.14124 0.00003 -0.00041 0.00043 0.00002 3.14126 D34 -0.00110 -0.00004 -0.00082 -0.00216 -0.00298 -0.00408 D35 3.10529 0.00042 -0.02096 0.01729 -0.00367 3.10163 D36 -0.00191 -0.00010 0.01177 -0.01249 -0.00071 -0.00263 D37 -0.01671 0.00056 -0.00778 0.02843 0.02064 0.00393 D38 -3.12392 0.00003 0.02495 -0.00135 0.02360 -3.10032 D39 2.93021 -0.00021 0.01257 -0.02251 -0.00994 2.92028 D40 -1.27686 -0.00030 0.01265 -0.02348 -0.01083 -1.28769 D41 0.81691 -0.00037 0.01336 -0.02336 -0.01000 0.80691 D42 -0.24380 0.00029 -0.01829 0.00558 -0.01271 -0.25652 D43 1.83231 0.00020 -0.01822 0.00460 -0.01361 1.81870 D44 -2.35711 0.00013 -0.01750 0.00472 -0.01278 -2.36989 Item Value Threshold Converged? Maximum Force 0.002598 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.186212 0.001800 NO RMS Displacement 0.028816 0.001200 NO Predicted change in Energy=-6.986380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476736 -0.048141 -0.044702 2 6 0 -0.160876 0.001178 1.432845 3 6 0 1.138804 0.013203 1.992793 4 6 0 1.225920 0.032579 3.404485 5 6 0 0.125839 0.053532 4.240917 6 6 0 -1.141488 0.050496 3.679096 7 6 0 -1.258362 0.023232 2.298826 8 1 0 -2.246212 0.014919 1.854361 9 1 0 -2.020727 0.067205 4.309990 10 1 0 0.261479 0.072772 5.313177 11 35 0 2.949036 0.038181 4.294689 12 7 0 2.371608 -0.005603 1.307533 13 6 0 2.825716 0.071684 0.004811 14 6 0 4.345094 0.042949 -0.062345 15 1 0 4.646629 -0.121097 -1.093914 16 1 0 4.746241 1.002322 0.273984 17 1 0 4.767561 -0.740796 0.568279 18 8 0 2.143929 0.190167 -0.996341 19 1 0 3.140536 -0.062557 1.962478 20 1 0 -1.559314 -0.077418 -0.170003 21 1 0 -0.087538 0.814698 -0.578700 22 1 0 -0.050665 -0.927955 -0.522503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511736 0.000000 3 C 2.600984 1.415222 0.000000 4 C 3.847394 2.410717 1.414510 0.000000 5 C 4.328968 2.823157 2.466127 1.382113 0.000000 6 C 3.783952 2.451464 2.836325 2.383349 1.386279 7 C 2.471468 1.398172 2.416642 2.719233 2.385089 8 H 2.596433 2.127555 3.387846 3.802486 3.365080 9 H 4.621748 3.426568 3.918540 3.370736 2.147720 10 H 5.409848 3.903907 3.434850 2.138894 1.080977 11 Br 5.529347 4.226473 2.928530 1.939491 2.823752 12 N 3.153318 2.535592 1.410582 2.389826 3.694824 13 C 3.304997 3.311191 2.607905 3.757480 5.023371 14 C 4.822722 4.747747 3.808514 4.663503 6.026632 15 H 5.230204 5.432454 4.674466 5.653358 6.994888 16 H 5.337090 5.140530 4.116584 4.809688 6.163187 17 H 5.325239 5.058408 3.970597 4.602759 5.972003 18 O 2.798266 3.353921 3.158562 4.498315 5.614287 19 H 4.136864 3.344234 2.003395 2.398790 3.780630 20 H 1.090198 2.128597 3.459153 4.532834 4.723674 21 H 1.086794 2.171061 2.959541 4.266455 4.884016 22 H 1.088073 2.167676 2.937232 4.239520 4.866687 6 7 8 9 10 6 C 0.000000 7 C 1.385478 0.000000 8 H 2.133386 1.083266 0.000000 9 H 1.082298 2.151259 2.466514 0.000000 10 H 2.153842 3.376194 4.272619 2.492967 0.000000 11 Br 4.136605 4.656812 5.739891 4.969872 2.874279 12 N 4.239022 3.763001 4.650130 5.320964 4.528132 13 C 5.407359 4.684500 5.398937 6.482484 5.895258 14 C 6.640860 6.080644 6.864391 7.722796 6.750781 15 H 7.504223 6.811786 7.498138 8.584362 7.766463 16 H 6.867759 6.412009 7.236502 7.934460 6.809598 17 H 6.724596 6.315875 7.170643 7.793210 6.593992 18 O 5.716046 4.739364 5.237418 6.746601 6.585394 19 H 4.614682 4.412573 5.388390 5.671534 4.419782 20 H 3.873822 2.489140 2.139721 4.506013 5.779542 21 H 4.452375 3.205839 3.349524 5.309921 5.948654 22 H 4.449797 3.212971 3.370300 5.312672 5.929086 11 12 13 14 15 11 Br 0.000000 12 N 3.042769 0.000000 13 C 4.291780 1.381764 0.000000 14 C 4.575232 2.402825 1.521132 0.000000 15 H 5.651923 3.309985 2.135435 1.087184 0.000000 16 H 4.508390 2.779032 2.151036 1.092901 1.772890 17 H 4.219001 2.612967 2.179078 1.091065 1.778071 18 O 5.354091 2.323359 1.217037 2.395652 2.523869 19 H 2.342227 1.011656 1.987358 2.358389 3.407825 20 H 6.346027 4.200049 4.391045 5.906615 6.274491 21 H 5.794280 3.205958 3.062614 4.528845 4.853194 22 H 5.756472 3.172881 3.090454 4.525163 4.800219 16 17 18 19 20 16 H 0.000000 17 H 1.767915 0.000000 18 O 3.007549 3.193458 0.000000 19 H 2.561887 2.247445 3.132364 0.000000 20 H 6.412721 6.404254 3.803740 5.161035 0.000000 21 H 4.911995 5.225620 2.354550 4.200907 1.768906 22 H 5.231699 4.943697 2.508179 4.136159 1.767396 21 22 21 H 0.000000 22 H 1.743948 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 2.382105 2.115417 -0.078291 2 6 0 0.902938 1.807749 -0.025852 3 6 0 0.335478 0.511282 -0.021823 4 6 0 -1.076615 0.432199 0.002206 5 6 0 -1.906542 1.536912 0.034874 6 6 0 -1.337364 2.800947 0.039575 7 6 0 0.043452 2.910030 0.008009 8 1 0 0.493628 3.895322 0.005703 9 1 0 -1.963060 3.683671 0.065506 10 1 0 -2.979495 1.407342 0.057107 11 35 0 -1.976813 -1.285721 -0.002235 12 7 0 1.013472 -0.725288 -0.052806 13 6 0 2.313805 -1.187527 0.016027 14 6 0 2.372004 -2.706998 -0.024780 15 1 0 3.401180 -3.013217 -0.195061 16 1 0 2.036925 -3.113662 0.932706 17 1 0 1.736011 -3.119677 -0.809401 18 8 0 3.319346 -0.512498 0.136029 19 1 0 0.353851 -1.489941 -0.113266 20 1 0 2.513598 3.197446 -0.099619 21 1 0 2.917042 1.716412 0.779472 22 1 0 2.854131 1.693461 -0.963190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7849490 0.5944420 0.3399164 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 961.1725002937 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= 4.75D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000017 0.000051 0.001603 Ang= 0.18 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10569387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 946 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1445 1242. Error on total polarization charges = 0.01827 SCF Done: E(RB3LYP) = -3053.26056945 A.U. after 10 cycles NFock= 10 Conv=0.93D-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 -0.001019241 -0.000081566 0.000916183 2 6 -0.000616428 0.000040604 -0.001222700 3 6 -0.001940730 0.001031577 0.002067357 4 6 0.000964511 0.000684985 -0.000399870 5 6 -0.001026714 -0.000215219 -0.000001019 6 6 0.001002920 0.000145121 -0.000046457 7 6 -0.000575753 0.000152374 -0.000270409 8 1 -0.000022951 -0.000034668 0.000285455 9 1 -0.000003764 -0.000018543 0.000080276 10 1 -0.000098829 -0.000087381 0.000004132 11 35 -0.000365450 0.000019044 -0.000604609 12 7 0.001887176 -0.001990860 -0.001661179 13 6 0.002204975 0.002347562 0.003051463 14 6 -0.000774027 -0.001147822 -0.001027466 15 1 0.000018581 0.000075427 0.000017840 16 1 -0.000078382 0.000050591 0.000008308 17 1 0.000203551 0.000143817 0.000105885 18 8 -0.000132041 0.000259309 -0.000492219 19 1 0.000398172 -0.000533681 -0.000586504 20 1 0.000001082 -0.000361475 -0.000280631 21 1 -0.000274308 0.000207029 0.000255137 22 1 0.000247650 -0.000686224 -0.000198974 ------------------------------------------------------------------- Cartesian Forces: Max 0.003051463 RMS 0.000893564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003552158 RMS 0.000749781 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 3 2 4 5 6 7 8 DE= -2.11D-04 DEPred=-6.99D-05 R= 3.02D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 7.1352D-01 3.6875D-01 Trust test= 3.02D+00 RLast= 1.23D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 1 1 -1 0 0 Eigenvalues --- -0.01585 0.00004 0.00543 0.00653 0.01540 Eigenvalues --- 0.01667 0.01995 0.02109 0.02135 0.02182 Eigenvalues --- 0.02193 0.02227 0.02232 0.02245 0.03005 Eigenvalues --- 0.06348 0.07140 0.07346 0.07486 0.15602 Eigenvalues --- 0.15911 0.15987 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16025 0.16091 0.16963 0.17374 Eigenvalues --- 0.22001 0.22269 0.23214 0.23486 0.24752 Eigenvalues --- 0.24986 0.25934 0.30484 0.31023 0.32967 Eigenvalues --- 0.34488 0.34508 0.34666 0.34842 0.35060 Eigenvalues --- 0.35422 0.35614 0.35857 0.35978 0.38010 Eigenvalues --- 0.40619 0.43081 0.45575 0.46120 0.46963 Eigenvalues --- 0.48206 0.48777 0.49929 0.89397 1.09694 Eigenvalue 2 is 4.20D-05 Eigenvector: D35 D38 D41 D40 D42 1 -0.37604 0.36710 0.29496 0.28415 -0.28397 D39 D43 D44 D37 D36 1 0.27857 -0.27839 -0.26758 -0.22968 0.22074 Use linear search instead of GDIIS. RFO step: Lambda=-1.64677010D-02 EMin=-1.58488469D-02 I= 1 Eig= -1.58D-02 Dot1= 1.90D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.90D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.91D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13869368 RMS(Int)= 0.02056792 Iteration 2 RMS(Cart)= 0.04751299 RMS(Int)= 0.00142190 Iteration 3 RMS(Cart)= 0.00205096 RMS(Int)= 0.00014496 Iteration 4 RMS(Cart)= 0.00000342 RMS(Int)= 0.00014495 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85677 -0.00042 0.00000 0.00181 0.00181 2.85858 R2 2.06018 0.00004 0.00000 -0.00048 -0.00048 2.05969 R3 2.05374 -0.00006 0.00000 -0.00262 -0.00262 2.05112 R4 2.05616 0.00074 0.00000 0.00594 0.00594 2.06210 R5 2.67438 0.00220 0.00000 0.00108 0.00112 2.67550 R6 2.64216 0.00030 0.00000 0.00170 0.00175 2.64392 R7 2.67304 -0.00084 0.00000 -0.00203 -0.00205 2.67099 R8 2.66561 0.00355 0.00000 -0.00297 -0.00297 2.66265 R9 2.61182 0.00030 0.00000 0.00013 0.00008 2.61189 R10 3.66511 -0.00060 0.00000 -0.00068 -0.00068 3.66443 R11 2.61969 -0.00084 0.00000 -0.00064 -0.00068 2.61901 R12 2.04275 -0.00001 0.00000 -0.00012 -0.00012 2.04263 R13 2.61817 -0.00009 0.00000 0.00089 0.00090 2.61908 R14 2.04525 0.00005 0.00000 -0.00001 -0.00001 2.04524 R15 2.04708 -0.00009 0.00000 -0.00065 -0.00065 2.04642 R16 2.61115 -0.00101 0.00000 -0.00057 -0.00057 2.61058 R17 1.91175 -0.00005 0.00000 -0.00075 -0.00075 1.91101 R18 2.87452 -0.00057 0.00000 -0.00062 -0.00062 2.87390 R19 2.29987 0.00050 0.00000 -0.00038 -0.00038 2.29949 R20 2.05448 -0.00003 0.00000 -0.00026 -0.00026 2.05421 R21 2.06528 0.00002 0.00000 0.00040 0.00040 2.06568 R22 2.06181 0.00004 0.00000 0.00048 0.00048 2.06229 A1 1.89725 0.00043 0.00000 0.00509 0.00507 1.90232 A2 1.96007 -0.00025 0.00000 0.00206 0.00203 1.96209 A3 1.95385 -0.00020 0.00000 -0.00822 -0.00822 1.94563 A4 1.89701 -0.00006 0.00000 0.00774 0.00770 1.90471 A5 1.89300 -0.00025 0.00000 -0.00137 -0.00137 1.89164 A6 1.86082 0.00031 0.00000 -0.00513 -0.00515 1.85567 A7 2.18814 0.00159 0.00000 -0.00143 -0.00188 2.18626 A8 2.02848 -0.00110 0.00000 0.00439 0.00393 2.03240 A9 2.06652 -0.00049 0.00000 -0.00346 -0.00376 2.06276 A10 2.03930 -0.00022 0.00000 0.00347 0.00332 2.04262 A11 2.22722 0.00252 0.00000 -0.00279 -0.00298 2.22425 A12 2.01661 -0.00230 0.00000 -0.00102 -0.00120 2.01540 A13 2.15936 0.00029 0.00000 -0.00133 -0.00140 2.15796 A14 2.10927 -0.00082 0.00000 -0.00136 -0.00134 2.10794 A15 2.01455 0.00052 0.00000 0.00266 0.00268 2.01723 A16 2.07413 0.00002 0.00000 -0.00019 -0.00028 2.07385 A17 2.09520 0.00009 0.00000 0.00012 0.00016 2.09537 A18 2.11385 -0.00011 0.00000 0.00006 0.00011 2.11396 A19 2.07249 0.00043 0.00000 0.00088 0.00081 2.07330 A20 2.10180 -0.00028 0.00000 -0.00097 -0.00101 2.10079 A21 2.10890 -0.00016 0.00000 0.00005 0.00001 2.10890 A22 2.15452 -0.00004 0.00000 0.00023 0.00024 2.15476 A23 2.05055 0.00030 0.00000 0.00180 0.00171 2.05225 A24 2.07811 -0.00025 0.00000 -0.00209 -0.00218 2.07593 A25 2.41057 0.00124 0.00000 -0.01236 -0.01305 2.39751 A26 1.92892 0.00007 0.00000 0.00451 0.00382 1.93274 A27 1.94306 -0.00132 0.00000 0.00557 0.00487 1.94793 A28 1.94855 0.00155 0.00000 0.00253 0.00252 1.95107 A29 2.21042 -0.00059 0.00000 -0.00477 -0.00477 2.20565 A30 2.12360 -0.00095 0.00000 0.00238 0.00238 2.12598 A31 1.89840 0.00004 0.00000 0.00043 0.00042 1.89882 A32 1.91395 -0.00025 0.00000 -0.00680 -0.00680 1.90715 A33 1.95499 0.00033 0.00000 0.00769 0.00769 1.96268 A34 1.89933 -0.00001 0.00000 -0.00242 -0.00243 1.89690 A35 1.90990 -0.00002 0.00000 0.00063 0.00061 1.91051 A36 1.88659 -0.00011 0.00000 0.00021 0.00022 1.88681 D1 3.11153 -0.00046 0.00000 -0.08295 -0.08301 3.02852 D2 -0.01883 -0.00008 0.00000 -0.02909 -0.02906 -0.04789 D3 -1.07197 -0.00040 0.00000 -0.06854 -0.06857 -1.14055 D4 2.08085 -0.00002 0.00000 -0.01468 -0.01463 2.06622 D5 1.02074 -0.00031 0.00000 -0.07949 -0.07953 0.94122 D6 -2.10962 0.00007 0.00000 -0.02563 -0.02558 -2.13520 D7 -3.11866 0.00057 0.00000 0.09189 0.09181 -3.02685 D8 0.01061 0.00030 0.00000 0.05593 0.05584 0.06644 D9 0.01148 0.00018 0.00000 0.03700 0.03705 0.04853 D10 3.14074 -0.00009 0.00000 0.00105 0.00108 -3.14136 D11 3.12615 -0.00043 0.00000 -0.06709 -0.06713 3.05903 D12 -0.01174 -0.00028 0.00000 -0.04700 -0.04700 -0.05875 D13 -0.00503 -0.00009 0.00000 -0.01717 -0.01717 -0.02219 D14 3.14026 0.00005 0.00000 0.00292 0.00296 -3.13997 D15 -0.01168 -0.00012 0.00000 -0.03067 -0.03074 -0.04242 D16 3.13418 -0.00011 0.00000 -0.02235 -0.02241 3.11177 D17 3.14074 0.00008 0.00000 0.00091 0.00091 -3.14154 D18 0.00341 0.00009 0.00000 0.00923 0.00924 0.01265 D19 0.11982 0.00165 0.00000 0.31718 0.31713 0.43694 D20 -3.06544 0.00135 0.00000 0.23962 0.23961 -2.82583 D21 -3.03397 0.00140 0.00000 0.28166 0.28166 -2.75230 D22 0.06397 0.00110 0.00000 0.20409 0.20415 0.26812 D23 0.00450 -0.00005 0.00000 0.00175 0.00172 0.00622 D24 -3.13615 -0.00002 0.00000 0.00558 0.00559 -3.13056 D25 -3.14115 -0.00006 0.00000 -0.00617 -0.00622 3.13582 D26 0.00139 -0.00004 0.00000 -0.00234 -0.00236 -0.00097 D27 0.00273 0.00015 0.00000 0.01996 0.01997 0.02270 D28 -3.14091 -0.00000 0.00000 0.00080 0.00083 -3.14008 D29 -3.13982 0.00012 0.00000 0.01608 0.01607 -3.12375 D30 -0.00028 -0.00003 0.00000 -0.00307 -0.00307 -0.00335 D31 -0.00239 -0.00008 0.00000 -0.01237 -0.01235 -0.01474 D32 3.13545 -0.00022 0.00000 -0.03276 -0.03273 3.10273 D33 3.14126 0.00007 0.00000 0.00686 0.00688 -3.13504 D34 -0.00408 -0.00007 0.00000 -0.01352 -0.01350 -0.01757 D35 3.10163 0.00062 0.00000 0.04940 0.04940 -3.13216 D36 -0.00263 0.00024 0.00000 0.04504 0.04505 0.04242 D37 0.00393 0.00090 0.00000 0.12740 0.12739 0.13132 D38 -3.10032 0.00052 0.00000 0.12304 0.12304 -2.97728 D39 2.92028 -0.00011 0.00000 -0.01129 -0.01130 2.90898 D40 -1.28769 -0.00023 0.00000 -0.01795 -0.01794 -1.30564 D41 0.80691 -0.00032 0.00000 -0.01730 -0.01731 0.78959 D42 -0.25652 0.00026 0.00000 -0.00736 -0.00735 -0.26387 D43 1.81870 0.00013 0.00000 -0.01401 -0.01400 1.80470 D44 -2.36989 0.00004 0.00000 -0.01336 -0.01337 -2.38326 Item Value Threshold Converged? Maximum Force 0.003552 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 1.141725 0.001800 NO RMS Displacement 0.178826 0.001200 NO Predicted change in Energy=-4.757021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470721 -0.190073 -0.042551 2 6 0 -0.161979 -0.009524 1.427253 3 6 0 1.136224 0.032269 1.990678 4 6 0 1.223698 0.065015 3.401014 5 6 0 0.122847 0.107018 4.235708 6 6 0 -1.143276 0.110535 3.672065 7 6 0 -1.260030 0.044246 2.292629 8 1 0 -2.248393 0.010047 1.851396 9 1 0 -2.022581 0.144420 4.302168 10 1 0 0.257248 0.140899 5.307696 11 35 0 2.947923 0.073850 4.288257 12 7 0 2.368062 -0.008662 1.307877 13 6 0 2.843706 0.306517 0.049758 14 6 0 4.329984 0.012412 -0.081843 15 1 0 4.602318 0.048363 -1.133606 16 1 0 4.897987 0.777833 0.453320 17 1 0 4.600370 -0.961058 0.330733 18 8 0 2.203158 0.794342 -0.862608 19 1 0 3.118548 -0.258699 1.937879 20 1 0 -1.547984 -0.298330 -0.168083 21 1 0 -0.124616 0.644662 -0.643831 22 1 0 0.013977 -1.080534 -0.446154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512694 0.000000 3 C 2.601102 1.415813 0.000000 4 C 3.846332 2.412756 1.413426 0.000000 5 C 4.329444 2.825266 2.464281 1.382155 0.000000 6 C 3.786960 2.452863 2.833603 2.382878 1.385919 7 C 2.476081 1.399100 2.415233 2.719900 2.385759 8 H 2.605226 2.129179 3.387555 3.802598 3.364093 9 H 4.625661 3.427926 3.915816 3.369972 2.146783 10 H 5.409679 3.905921 3.433221 2.138976 1.080912 11 Br 5.523828 4.226557 2.926235 1.939131 2.825759 12 N 3.148849 2.532856 1.409013 2.386676 3.691418 13 C 3.352692 3.321372 2.599591 3.730102 4.996503 14 C 4.805134 4.738732 3.807341 4.667127 6.029113 15 H 5.194513 5.409239 4.666392 5.654921 6.992756 16 H 5.477751 5.212651 4.131609 4.764180 6.128492 17 H 5.142929 4.978729 3.967672 4.677752 6.036376 18 O 2.964994 3.388737 3.140119 4.435058 5.549139 19 H 4.099959 3.329366 2.004259 2.415783 3.793150 20 H 1.089942 2.132960 3.460422 4.533508 4.727511 21 H 1.085408 2.172268 2.984189 4.302873 4.915303 22 H 1.091214 2.165104 2.904466 4.192423 4.831352 6 7 8 9 10 6 C 0.000000 7 C 1.385955 0.000000 8 H 2.132186 1.082920 0.000000 9 H 1.082292 2.151690 2.464819 0.000000 10 H 2.153527 3.376701 4.270992 2.491731 0.000000 11 Br 4.137505 4.657282 5.739691 4.971024 2.878104 12 N 4.234748 3.759732 4.648378 5.316668 4.525092 13 C 5.390319 4.684004 5.409552 6.464519 5.862005 14 C 6.637623 6.073499 6.856563 7.719590 6.756539 15 H 7.490673 6.790156 7.472880 8.570073 7.770365 16 H 6.877679 6.468569 7.322217 7.944124 6.745896 17 H 6.730697 6.261306 7.082444 7.801145 6.696803 18 O 5.677101 4.744663 5.272308 6.704788 6.502785 19 H 4.615937 4.403358 5.374361 5.673057 4.438736 20 H 3.883001 2.501075 2.159621 4.517125 5.782382 21 H 4.466534 3.205068 3.337563 5.321224 5.985005 22 H 4.440451 3.223221 3.403883 5.309863 5.887094 11 12 13 14 15 11 Br 0.000000 12 N 3.037386 0.000000 13 C 4.246159 1.381462 0.000000 14 C 4.583846 2.404351 1.520803 0.000000 15 H 5.668710 3.309983 2.135348 1.087043 0.000000 16 H 4.359482 2.783768 2.145944 1.093113 1.771407 17 H 4.411759 2.616308 2.184391 1.091317 1.778546 18 O 5.254065 2.320132 1.216835 2.396748 2.527032 19 H 2.379911 1.011262 1.989977 2.370730 3.424892 20 H 6.341188 4.194971 4.438494 5.886808 6.235274 21 H 5.838820 3.232559 3.066976 4.534207 4.789504 22 H 5.688171 3.125260 3.190173 4.467121 4.774921 16 17 18 19 20 16 H 0.000000 17 H 1.768430 0.000000 18 O 2.999008 3.201893 0.000000 19 H 2.538645 2.296089 3.128828 0.000000 20 H 6.564664 6.204053 3.968294 5.119879 0.000000 21 H 5.142764 5.084644 2.342818 4.242570 1.772441 22 H 5.302465 4.653260 2.912234 3.999673 1.768866 21 22 21 H 0.000000 22 H 1.742006 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 2.329722 2.172052 -0.301322 2 6 0 0.870827 1.834018 -0.087774 3 6 0 0.330385 0.525692 -0.060743 4 6 0 -1.076851 0.413227 0.008611 5 6 0 -1.928193 1.498303 0.099062 6 6 0 -1.385740 2.773533 0.116559 7 6 0 -0.010806 2.915498 0.015212 8 1 0 0.412857 3.911833 -0.008083 9 1 0 -2.029151 3.640859 0.188139 10 1 0 -2.996449 1.344728 0.159184 11 35 0 -1.934794 -1.325771 0.001679 12 7 0 1.032115 -0.692955 -0.149003 13 6 0 2.306224 -1.153925 0.120424 14 6 0 2.454223 -2.630631 -0.211651 15 1 0 3.510950 -2.885565 -0.210888 16 1 0 1.950039 -3.225054 0.554741 17 1 0 2.019281 -2.885833 -1.179468 18 8 0 3.221055 -0.509043 0.597814 19 1 0 0.407935 -1.448285 -0.399055 20 1 0 2.434317 3.253503 -0.387906 21 1 0 2.959635 1.817424 0.508344 22 1 0 2.716393 1.714787 -1.213540 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7738775 0.6008968 0.3438027 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 961.2339705603 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= 1.18D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 6.26D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999948 -0.001384 0.001207 -0.010027 Ang= -1.17 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10682307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1003 430. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 72. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1011 458. Error on total polarization charges = 0.01826 SCF Done: E(RB3LYP) = -3053.26400198 A.U. after 14 cycles NFock= 14 Conv=0.55D-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 0.003193738 -0.000038377 0.001907952 2 6 -0.000511929 -0.001887016 -0.001137196 3 6 -0.001961623 0.004499888 0.003012600 4 6 0.000234592 0.002550922 0.000654668 5 6 0.000035134 -0.000296947 0.000269990 6 6 0.000629683 -0.000319087 -0.001227279 7 6 -0.000845295 0.000432819 -0.000092860 8 1 -0.000260117 0.000162473 -0.000083041 9 1 -0.000086510 0.000119645 -0.000039854 10 1 -0.000122244 -0.000089505 0.000085570 11 35 -0.000669498 0.000058966 -0.000822613 12 7 0.001863320 -0.005221779 -0.004401423 13 6 0.002314656 -0.002225779 0.005422077 14 6 -0.000529345 0.000518075 -0.001031961 15 1 0.000031052 0.000212929 -0.000108569 16 1 0.000399145 -0.000056803 -0.000083997 17 1 -0.000583067 0.000373427 0.000087954 18 8 -0.005851721 0.002946503 -0.000407993 19 1 0.000807078 -0.001734812 -0.000895593 20 1 0.000612814 -0.000593359 -0.000663905 21 1 0.000732119 0.001775671 -0.000671903 22 1 0.000568017 -0.001187856 0.000227375 ------------------------------------------------------------------- Cartesian Forces: Max 0.005851721 RMS 0.001784956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015886939 RMS 0.003370452 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 ITU= 0 1 1 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.16723 0.00002 0.00543 0.00653 0.01482 Eigenvalues --- 0.01674 0.01767 0.02109 0.02134 0.02173 Eigenvalues --- 0.02194 0.02226 0.02232 0.02246 0.02930 Eigenvalues --- 0.04907 0.06838 0.07145 0.07448 0.07910 Eigenvalues --- 0.15643 0.15956 0.15992 0.15994 0.15998 Eigenvalues --- 0.15999 0.16006 0.16081 0.16518 0.17091 Eigenvalues --- 0.17661 0.22004 0.23059 0.23220 0.23791 Eigenvalues --- 0.24971 0.25512 0.26040 0.30518 0.31550 Eigenvalues --- 0.33834 0.34488 0.34597 0.34666 0.34866 Eigenvalues --- 0.35096 0.35455 0.35639 0.35861 0.36114 Eigenvalues --- 0.39854 0.41280 0.43430 0.45574 0.46265 Eigenvalues --- 0.47124 0.48205 0.48859 0.51831 0.98375 RFO step: Lambda=-1.72280669D-01 EMin=-1.67227531D-01 I= 1 Eig= -1.67D-01 Dot1= -1.77D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.77D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.53D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.32090141 RMS(Int)= 0.02897185 Iteration 2 RMS(Cart)= 0.15802472 RMS(Int)= 0.00529424 Iteration 3 RMS(Cart)= 0.01011259 RMS(Int)= 0.00121399 Iteration 4 RMS(Cart)= 0.00005230 RMS(Int)= 0.00121378 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00121378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85858 -0.00181 0.00000 -0.05748 -0.05748 2.80110 R2 2.05969 -0.00047 0.00000 -0.00056 -0.00056 2.05913 R3 2.05112 0.00197 0.00000 0.03690 0.03690 2.08803 R4 2.06210 0.00114 0.00000 -0.00632 -0.00632 2.05578 R5 2.67550 -0.00500 0.00000 -0.04882 -0.04869 2.62680 R6 2.64392 -0.00090 0.00000 -0.02922 -0.02911 2.61480 R7 2.67099 -0.00125 0.00000 -0.00276 -0.00276 2.66823 R8 2.66265 -0.00052 0.00000 -0.00453 -0.00453 2.65812 R9 2.61189 0.00078 0.00000 -0.00107 -0.00118 2.61071 R10 3.66443 -0.00097 0.00000 -0.02068 -0.02068 3.64374 R11 2.61901 0.00206 0.00000 0.03540 0.03529 2.65430 R12 2.04263 0.00007 0.00000 0.00298 0.00298 2.04561 R13 2.61908 0.00026 0.00000 -0.00698 -0.00699 2.61208 R14 2.04524 0.00005 0.00000 0.00075 0.00075 2.04599 R15 2.04642 0.00027 0.00000 0.01032 0.01032 2.05674 R16 2.61058 -0.00459 0.00000 -0.01567 -0.01567 2.59491 R17 1.91101 0.00047 0.00000 0.01036 0.01036 1.92137 R18 2.87390 -0.00077 0.00000 -0.01039 -0.01039 2.86351 R19 2.29949 0.00457 0.00000 0.01921 0.01921 2.31869 R20 2.05421 0.00012 0.00000 0.00534 0.00534 2.05955 R21 2.06568 0.00013 0.00000 0.00399 0.00399 2.06968 R22 2.06229 -0.00044 0.00000 -0.01819 -0.01819 2.04410 A1 1.90232 0.00145 0.00000 0.00707 0.00698 1.90931 A2 1.96209 -0.00064 0.00000 -0.00176 -0.00174 1.96036 A3 1.94563 -0.00116 0.00000 -0.02813 -0.02818 1.91745 A4 1.90471 0.00002 0.00000 -0.00079 -0.00080 1.90391 A5 1.89164 -0.00036 0.00000 -0.01512 -0.01529 1.87635 A6 1.85567 0.00069 0.00000 0.03877 0.03883 1.89450 A7 2.18626 -0.00908 0.00000 -0.12979 -0.12998 2.05628 A8 2.03240 0.00742 0.00000 0.07870 0.07854 2.11094 A9 2.06276 0.00166 0.00000 0.05193 0.05219 2.11495 A10 2.04262 0.00294 0.00000 0.00952 0.00960 2.05223 A11 2.22425 -0.01516 0.00000 -0.21114 -0.21129 2.01296 A12 2.01540 0.01222 0.00000 0.20228 0.20224 2.21764 A13 2.15796 -0.00287 0.00000 -0.03098 -0.03113 2.12682 A14 2.10794 0.00066 0.00000 -0.00970 -0.00964 2.09829 A15 2.01723 0.00221 0.00000 0.04077 0.04083 2.05806 A16 2.07385 -0.00007 0.00000 0.00179 0.00152 2.07536 A17 2.09537 0.00017 0.00000 0.00428 0.00441 2.09977 A18 2.11396 -0.00010 0.00000 -0.00608 -0.00595 2.10801 A19 2.07330 0.00106 0.00000 0.01937 0.01919 2.09249 A20 2.10079 -0.00045 0.00000 -0.00855 -0.00852 2.09226 A21 2.10890 -0.00062 0.00000 -0.01051 -0.01048 2.09843 A22 2.15476 -0.00272 0.00000 -0.05093 -0.05085 2.10392 A23 2.05225 0.00140 0.00000 0.01214 0.01209 2.06434 A24 2.07593 0.00132 0.00000 0.03888 0.03883 2.11476 A25 2.39751 -0.01589 0.00000 -0.25799 -0.25875 2.13876 A26 1.93274 0.00898 0.00000 0.15752 0.15661 2.08935 A27 1.94793 0.00677 0.00000 0.09442 0.09379 2.04172 A28 1.95107 0.00590 0.00000 0.07040 0.06766 2.01873 A29 2.20565 -0.00819 0.00000 -0.10975 -0.11176 2.09389 A30 2.12598 0.00228 0.00000 0.03521 0.03160 2.15758 A31 1.89882 0.00001 0.00000 -0.00350 -0.00393 1.89488 A32 1.90715 0.00069 0.00000 0.05119 0.05147 1.95862 A33 1.96268 -0.00086 0.00000 -0.06502 -0.06492 1.89776 A34 1.89690 -0.00024 0.00000 -0.01133 -0.01156 1.88534 A35 1.91051 0.00039 0.00000 0.01965 0.01900 1.92951 A36 1.88681 0.00002 0.00000 0.01043 0.01121 1.89802 D1 3.02852 -0.00041 0.00000 -0.00878 -0.00915 3.01938 D2 -0.04789 -0.00041 0.00000 -0.02703 -0.02653 -0.07442 D3 -1.14055 0.00019 0.00000 -0.00606 -0.00646 -1.14701 D4 2.06622 0.00019 0.00000 -0.02430 -0.02385 2.04238 D5 0.94122 -0.00018 0.00000 0.02281 0.02229 0.96351 D6 -2.13520 -0.00018 0.00000 0.00457 0.00490 -2.13029 D7 -3.02685 -0.00016 0.00000 -0.02978 -0.02869 -3.05554 D8 0.06644 0.00022 0.00000 -0.00610 -0.00713 0.05932 D9 0.04853 0.00003 0.00000 -0.01050 -0.01038 0.03815 D10 -3.14136 0.00041 0.00000 0.01319 0.01118 -3.13018 D11 3.05903 -0.00041 0.00000 0.00666 0.00718 3.06621 D12 -0.05875 -0.00039 0.00000 0.00194 0.00273 -0.05601 D13 -0.02219 0.00003 0.00000 -0.00300 -0.00378 -0.02598 D14 -3.13997 0.00004 0.00000 -0.00772 -0.00823 3.13499 D15 -0.04242 0.00011 0.00000 0.01886 0.01916 -0.02326 D16 3.11177 -0.00005 0.00000 0.01021 0.01087 3.12264 D17 -3.14154 0.00051 0.00000 0.00901 0.00697 -3.13457 D18 0.01265 0.00036 0.00000 0.00035 -0.00132 0.01133 D19 0.43694 0.00264 0.00000 0.12126 0.12249 0.55943 D20 -2.82583 0.00200 0.00000 0.06362 0.06344 -2.76239 D21 -2.75230 0.00281 0.00000 0.14026 0.14044 -2.61186 D22 0.26812 0.00217 0.00000 0.08262 0.08139 0.34951 D23 0.00622 -0.00012 0.00000 -0.00957 -0.01018 -0.00396 D24 -3.13056 -0.00011 0.00000 -0.00565 -0.00577 -3.13634 D25 3.13582 0.00002 0.00000 -0.00163 -0.00240 3.13342 D26 -0.00097 0.00003 0.00000 0.00229 0.00202 0.00105 D27 0.02270 0.00001 0.00000 -0.00568 -0.00553 0.01717 D28 -3.14008 0.00006 0.00000 0.01076 0.01114 -3.12894 D29 -3.12375 0.00001 0.00000 -0.00961 -0.00993 -3.13368 D30 -0.00335 0.00006 0.00000 0.00683 0.00674 0.00339 D31 -0.01474 0.00000 0.00000 0.01166 0.01214 -0.00260 D32 3.10273 -0.00001 0.00000 0.01608 0.01632 3.11905 D33 -3.13504 -0.00004 0.00000 -0.00488 -0.00462 -3.13966 D34 -0.01757 -0.00006 0.00000 -0.00047 -0.00043 -0.01801 D35 -3.13216 0.00007 0.00000 -0.09591 -0.09117 3.05985 D36 0.04242 0.00043 0.00000 0.04524 0.04206 0.08448 D37 0.13132 0.00062 0.00000 -0.04064 -0.03746 0.09386 D38 -2.97728 0.00098 0.00000 0.10050 0.09577 -2.88151 D39 2.90898 0.00023 0.00000 0.05809 0.06066 2.96964 D40 -1.30564 0.00035 0.00000 0.07194 0.07473 -1.23090 D41 0.78959 0.00029 0.00000 0.07805 0.07987 0.86947 D42 -0.26387 -0.00034 0.00000 -0.07885 -0.08107 -0.34494 D43 1.80470 -0.00023 0.00000 -0.06500 -0.06699 1.73771 D44 -2.38326 -0.00028 0.00000 -0.05888 -0.06185 -2.44511 Item Value Threshold Converged? Maximum Force 0.015887 0.000450 NO RMS Force 0.003370 0.000300 NO Maximum Displacement 1.528903 0.001800 NO RMS Displacement 0.462048 0.001200 NO Predicted change in Energy=-4.762391D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147328 -0.274657 0.070307 2 6 0 0.070608 -0.051102 1.533620 3 6 0 1.257986 -0.071676 2.256068 4 6 0 1.170269 0.035173 3.661252 5 6 0 -0.042009 0.183491 4.307013 6 6 0 -1.217971 0.233713 3.540547 7 6 0 -1.149365 0.114596 2.165144 8 1 0 -2.049071 0.129746 1.552875 9 1 0 -2.175454 0.361395 4.029565 10 1 0 -0.079708 0.267934 5.385545 11 35 0 2.767506 -0.016490 4.740168 12 7 0 2.426265 -0.232753 1.489422 13 6 0 2.544233 0.255384 0.211377 14 6 0 3.906891 0.091062 -0.430739 15 1 0 3.826835 0.350904 -1.486146 16 1 0 4.659983 0.744228 0.022855 17 1 0 4.223481 -0.936842 -0.315674 18 8 0 1.643401 0.934663 -0.270919 19 1 0 3.273098 -0.583932 1.929098 20 1 0 -0.860229 -0.354265 -0.336901 21 1 0 0.684445 0.538264 -0.450799 22 1 0 0.657949 -1.213285 -0.133921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482278 0.000000 3 C 2.460145 1.390044 0.000000 4 C 3.746637 2.396563 1.411967 0.000000 5 C 4.265610 2.785575 2.441613 1.381529 0.000000 6 C 3.763649 2.401939 2.805978 2.399516 1.404592 7 C 2.494249 1.383695 2.416259 2.761403 2.412175 8 H 2.680619 2.127466 3.386986 3.849460 3.408294 9 H 4.634178 3.383000 3.888619 3.381706 2.158753 10 H 5.347682 3.868036 3.420290 2.142384 1.082489 11 Br 5.360932 4.190037 2.907310 1.928185 2.849735 12 N 2.684995 2.363064 1.406615 2.523124 3.768879 13 C 2.458860 2.821539 2.437655 3.719934 4.844383 14 C 3.810395 4.312306 3.776521 4.923069 6.168359 15 H 4.043840 4.836304 4.558698 5.801098 6.968262 16 H 4.626492 4.896665 4.150485 5.091050 6.385700 17 H 4.147588 4.631499 4.019519 5.107138 6.388958 18 O 1.953746 2.588779 2.747168 4.061392 4.935822 19 H 3.649821 3.270513 2.104754 2.793839 4.151307 20 H 1.089646 2.111211 3.360087 4.501090 4.746010 21 H 1.104937 2.159182 2.833392 4.171102 4.826011 22 H 1.087872 2.115734 2.715762 4.027959 4.707740 6 7 8 9 10 6 C 0.000000 7 C 1.382255 0.000000 8 H 2.156937 1.088381 0.000000 9 H 1.082689 2.142390 2.490709 0.000000 10 H 2.168139 3.396860 4.311246 2.497912 0.000000 11 Br 4.169618 4.689330 5.777511 5.008054 2.933264 12 N 4.207750 3.655459 4.490441 5.289722 4.659438 13 C 5.023746 4.180872 4.786840 6.071675 5.801486 14 C 6.485035 5.683739 6.277715 7.547338 7.053610 15 H 7.122601 6.176595 6.618975 8.151727 7.904941 16 H 6.869143 6.223694 6.908687 7.932433 7.172863 17 H 6.771266 6.010612 6.631289 7.843016 7.243813 18 O 4.817267 3.795584 4.196244 5.779832 5.950565 19 H 4.840972 4.483507 5.382969 5.915431 4.890195 20 H 3.938058 2.561964 2.284483 4.616061 5.808849 21 H 4.432018 3.222656 3.413752 5.318268 5.892361 22 H 4.372024 3.211752 3.460776 5.276590 5.762174 11 12 13 14 15 11 Br 0.000000 12 N 3.275754 0.000000 13 C 4.542435 1.373170 0.000000 14 C 5.296041 2.446248 1.515306 0.000000 15 H 6.326464 3.340099 2.129736 1.089868 0.000000 16 H 5.139378 2.845137 2.179658 1.095227 1.768028 17 H 5.341204 2.642745 2.125808 1.081691 1.784831 18 O 5.222959 2.252674 1.226999 2.420866 2.566112 19 H 2.911998 1.016744 2.046036 2.534983 3.583913 20 H 6.249095 3.761817 3.501806 4.788795 4.877151 21 H 5.620769 2.718982 1.994319 3.253391 3.313859 22 H 5.444198 2.592996 2.415426 3.513552 3.783786 16 17 18 19 20 16 H 0.000000 17 H 1.769501 0.000000 18 O 3.036830 3.187687 0.000000 19 H 2.705775 2.463083 3.130834 0.000000 20 H 5.639934 5.117026 2.816710 4.719311 0.000000 21 H 4.008950 3.836531 1.053132 3.691119 1.787624 22 H 4.457882 3.580848 2.367186 3.389858 1.756127 21 22 21 H 0.000000 22 H 1.780179 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 2.516375 1.290470 -0.440143 2 6 0 1.066789 1.446405 -0.172690 3 6 0 0.283758 0.298072 -0.152251 4 6 0 -1.110937 0.460317 -0.003404 5 6 0 -1.688274 1.706537 0.145730 6 6 0 -0.860956 2.841596 0.153739 7 6 0 0.504610 2.699813 -0.006749 8 1 0 1.162651 3.566551 -0.024680 9 1 0 -1.295635 3.824942 0.281410 10 1 0 -2.760206 1.801516 0.262873 11 35 0 -2.271911 -1.079160 0.003430 12 7 0 0.983623 -0.910685 -0.318564 13 6 0 2.268706 -1.088130 0.131623 14 6 0 2.834139 -2.484548 -0.031029 15 1 0 3.899974 -2.455885 0.194771 16 1 0 2.363224 -3.203723 0.647607 17 1 0 2.670380 -2.809178 -1.049780 18 8 0 2.818116 -0.204140 0.781421 19 1 0 0.489938 -1.738349 -0.642626 20 1 0 2.972292 2.274242 -0.548132 21 1 0 3.034576 0.738469 0.364623 22 1 0 2.664142 0.756729 -1.376493 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9364258 0.5376296 0.3507035 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 977.1527321662 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= 1.32D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 8.06D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998643 0.018612 0.006299 0.048238 Ang= 5.97 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= 9980928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1132 124. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 893 376. Error on total polarization charges = 0.01993 SCF Done: E(RB3LYP) = -3053.12030877 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0013 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 -0.137407009 -0.091846948 0.027068714 2 6 -0.003936911 -0.003705967 -0.032795405 3 6 0.006686141 -0.001148952 0.005293906 4 6 0.007745819 -0.001689256 -0.002717745 5 6 -0.001973694 -0.000262672 -0.004952321 6 6 0.000331247 0.000980525 0.001669828 7 6 -0.011470175 0.005979855 0.010420300 8 1 0.002017753 -0.000066745 0.003538397 9 1 0.000263012 -0.000563609 0.001329543 10 1 0.000312861 0.000009658 -0.001085724 11 35 0.001420231 -0.000664875 -0.002361963 12 7 0.002381080 0.005172680 0.009595063 13 6 0.052403069 0.014212753 0.025241028 14 6 -0.012806584 -0.006507488 -0.005435956 15 1 0.000920513 -0.002124324 0.000441333 16 1 -0.004734794 -0.000193957 0.002438263 17 1 0.007766831 -0.006001552 -0.003128359 18 8 0.182775124 0.126233492 -0.006959457 19 1 -0.005377561 0.001160307 -0.000302021 20 1 -0.010596722 -0.009637886 0.003393938 21 1 -0.083317068 -0.029888424 -0.023568472 22 1 0.006596838 0.000553385 -0.007122890 ------------------------------------------------------------------- Cartesian Forces: Max 0.182775124 RMS 0.037303532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.558313558 RMS 0.124131551 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 ITU= 0 0 1 1 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00541 0.00653 0.01331 0.01652 Eigenvalues --- 0.01730 0.02106 0.02129 0.02169 0.02194 Eigenvalues --- 0.02225 0.02231 0.02246 0.02817 0.03502 Eigenvalues --- 0.06487 0.07218 0.07461 0.07584 0.15560 Eigenvalues --- 0.15868 0.15939 0.15991 0.15995 0.16000 Eigenvalues --- 0.16000 0.16080 0.16307 0.16914 0.17412 Eigenvalues --- 0.21996 0.22222 0.23225 0.23625 0.24671 Eigenvalues --- 0.24744 0.25893 0.30487 0.31219 0.33235 Eigenvalues --- 0.34486 0.34555 0.34664 0.34858 0.35058 Eigenvalues --- 0.35411 0.35619 0.35859 0.35937 0.38444 Eigenvalues --- 0.40595 0.43281 0.45567 0.46101 0.47073 Eigenvalues --- 0.48109 0.48580 0.50880 0.97876 3.80551 RFO step: Lambda=-5.37953371D-02 EMin= 1.58376287D-04 Quartic linear search produced a step of -0.88771. Iteration 1 RMS(Cart)= 0.17751680 RMS(Int)= 0.02169857 Iteration 2 RMS(Cart)= 0.05698059 RMS(Int)= 0.00197935 Iteration 3 RMS(Cart)= 0.00242681 RMS(Int)= 0.00094242 Iteration 4 RMS(Cart)= 0.00000498 RMS(Int)= 0.00094241 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80110 0.00833 0.05102 -0.04372 0.00730 2.80840 R2 2.05913 0.00923 0.00050 -0.00189 -0.00140 2.05774 R3 2.08803 -0.05138 -0.03276 0.02503 -0.00773 2.08029 R4 2.05578 0.00396 0.00561 0.00517 0.01077 2.06655 R5 2.62680 0.27602 0.04323 -0.02434 0.01885 2.64566 R6 2.61480 0.04209 0.02584 -0.01765 0.00821 2.62301 R7 2.66823 0.02733 0.00245 -0.00368 -0.00126 2.66697 R8 2.65812 0.15845 0.00402 0.00314 0.00716 2.66528 R9 2.61071 -0.02681 0.00105 -0.00101 0.00003 2.61074 R10 3.64374 -0.00013 0.01836 -0.01912 -0.00076 3.64298 R11 2.65430 -0.06628 -0.03132 0.02496 -0.00635 2.64795 R12 2.04561 -0.00109 -0.00265 0.00210 -0.00054 2.04506 R13 2.61208 -0.03701 0.00621 -0.00667 -0.00043 2.61166 R14 2.04599 0.00030 -0.00067 0.00078 0.00012 2.04610 R15 2.05674 -0.00366 -0.00916 0.00725 -0.00191 2.05483 R16 2.59491 0.05237 0.01391 -0.02222 -0.00831 2.58661 R17 1.92137 -0.00501 -0.00920 0.00749 -0.00171 1.91966 R18 2.86351 -0.00394 0.00922 -0.01202 -0.00280 2.86071 R19 2.31869 -0.06157 -0.01705 0.02038 0.00333 2.32203 R20 2.05955 -0.00100 -0.00474 0.00369 -0.00105 2.05850 R21 2.06968 -0.00236 -0.00355 0.00323 -0.00031 2.06937 R22 2.04410 0.00764 0.01615 -0.01263 0.00351 2.04761 A1 1.90931 -0.03401 -0.00620 0.00728 0.00111 1.91042 A2 1.96036 0.07287 0.00154 0.01950 0.02099 1.98135 A3 1.91745 0.00697 0.02502 -0.03143 -0.00637 1.91108 A4 1.90391 -0.03764 0.00071 -0.00815 -0.00750 1.89641 A5 1.87635 -0.00278 0.01357 -0.01579 -0.00209 1.87427 A6 1.89450 -0.00855 -0.03447 0.02723 -0.00728 1.88723 A7 2.05628 0.37757 0.11539 -0.08036 0.03420 2.09048 A8 2.11094 -0.31907 -0.06972 0.04601 -0.02443 2.08651 A9 2.11495 -0.06129 -0.04633 0.03180 -0.01533 2.09962 A10 2.05223 -0.12072 -0.00853 0.00863 -0.00044 2.05179 A11 2.01296 0.55831 0.18756 -0.14855 0.03865 2.05161 A12 2.21764 -0.43913 -0.17953 0.13886 -0.04112 2.17652 A13 2.12682 0.10574 0.02764 -0.02281 0.00474 2.13157 A14 2.09829 -0.05801 0.00856 -0.00838 0.00012 2.09842 A15 2.05806 -0.04781 -0.03624 0.03113 -0.00516 2.05290 A16 2.07536 0.00524 -0.00135 0.00038 -0.00094 2.07442 A17 2.09977 -0.00297 -0.00391 0.00374 -0.00018 2.09959 A18 2.10801 -0.00227 0.00528 -0.00416 0.00112 2.10913 A19 2.09249 -0.01027 -0.01703 0.01626 -0.00078 2.09170 A20 2.09226 0.00375 0.00757 -0.00721 0.00025 2.09252 A21 2.09843 0.00643 0.00930 -0.00910 0.00010 2.09852 A22 2.10392 0.07966 0.04514 -0.03568 0.00943 2.11335 A23 2.06434 -0.03757 -0.01073 0.01025 -0.00060 2.06374 A24 2.11476 -0.04245 -0.03447 0.02507 -0.00951 2.10526 A25 2.13876 0.46580 0.22970 -0.20932 0.02007 2.15883 A26 2.08935 -0.21104 -0.13902 0.12616 -0.01297 2.07638 A27 2.04172 -0.26316 -0.08326 0.06077 -0.02299 2.01873 A28 2.01873 -0.08588 -0.06006 0.06039 0.00257 2.02130 A29 2.09389 0.17756 0.09921 -0.09922 0.00156 2.09546 A30 2.15758 -0.10187 -0.02805 0.01754 -0.00748 2.15010 A31 1.89488 0.00153 0.00349 -0.00276 0.00108 1.89597 A32 1.95862 -0.00930 -0.04569 0.03252 -0.01342 1.94520 A33 1.89776 0.01113 0.05763 -0.04098 0.01656 1.91432 A34 1.88534 0.00227 0.01026 -0.00979 0.00064 1.88598 A35 1.92951 -0.00462 -0.01687 0.01419 -0.00217 1.92734 A36 1.89802 -0.00125 -0.00995 0.00762 -0.00297 1.89505 D1 3.01938 -0.05668 0.00812 -0.07985 -0.07181 2.94757 D2 -0.07442 0.01011 0.02355 -0.02052 0.00294 -0.07148 D3 -1.14701 -0.07980 0.00574 -0.07224 -0.06649 -1.21350 D4 2.04238 -0.01301 0.02117 -0.01291 0.00826 2.05064 D5 0.96351 -0.03721 -0.01979 -0.04649 -0.06620 0.89730 D6 -2.13029 0.02958 -0.00435 0.01284 0.00855 -2.12175 D7 -3.05554 0.12576 0.02546 0.10606 0.13177 -2.92377 D8 0.05932 0.06136 0.00633 0.06909 0.07588 0.13520 D9 0.03815 0.05142 0.00922 0.04699 0.05620 0.09435 D10 -3.13018 -0.01298 -0.00992 0.01002 0.00031 -3.12987 D11 3.06621 -0.07762 -0.00638 -0.08799 -0.09397 2.97224 D12 -0.05601 -0.05639 -0.00243 -0.06745 -0.06950 -0.12551 D13 -0.02598 -0.02025 0.00336 -0.02361 -0.02018 -0.04615 D14 3.13499 0.00098 0.00731 -0.00306 0.00428 3.13927 D15 -0.02326 -0.05311 -0.01701 -0.03825 -0.05546 -0.07872 D16 3.12264 -0.03117 -0.00965 -0.02267 -0.03266 3.08998 D17 -3.13457 0.00179 -0.00619 0.00894 0.00339 -3.13118 D18 0.01133 0.02372 0.00117 0.02451 0.02619 0.03752 D19 0.55943 0.26929 -0.10873 0.44143 0.33171 0.89114 D20 -2.76239 0.18436 -0.05631 0.29886 0.24298 -2.51941 D21 -2.61186 0.20573 -0.12467 0.39739 0.27228 -2.33958 D22 0.34951 0.12080 -0.07225 0.25482 0.18356 0.53306 D23 -0.00396 0.01855 0.00904 0.00758 0.01670 0.01274 D24 -3.13634 0.01818 0.00513 0.01186 0.01704 -3.11929 D25 3.13342 -0.00293 0.00213 -0.00774 -0.00552 3.12790 D26 0.00105 -0.00330 -0.00179 -0.00347 -0.00518 -0.00413 D27 0.01717 0.01875 0.00491 0.01677 0.02172 0.03890 D28 -3.12894 -0.00485 -0.00989 0.00422 -0.00556 -3.13450 D29 -3.13368 0.01911 0.00882 0.01251 0.02137 -3.11231 D30 0.00339 -0.00448 -0.00598 -0.00003 -0.00592 -0.00252 D31 -0.00260 -0.01689 -0.01078 -0.00930 -0.01995 -0.02255 D32 3.11905 -0.03863 -0.01449 -0.03064 -0.04488 3.07417 D33 -3.13966 0.00680 0.00410 0.00329 0.00743 -3.13223 D34 -0.01801 -0.01494 0.00038 -0.01805 -0.01750 -0.03551 D35 3.05985 0.02003 0.08093 -0.01265 0.06438 3.12423 D36 0.08448 0.09594 -0.03734 0.12001 0.08518 0.16966 D37 0.09386 0.10033 0.03326 0.11890 0.14965 0.24351 D38 -2.88151 0.17624 -0.08501 0.25156 0.17045 -2.71106 D39 2.96964 0.02580 -0.05385 0.06910 0.01318 2.98282 D40 -1.23090 0.02391 -0.06634 0.07510 0.00650 -1.22440 D41 0.86947 0.02394 -0.07090 0.07766 0.00528 0.87475 D42 -0.34494 -0.02353 0.07197 -0.08111 -0.00735 -0.35229 D43 1.73771 -0.02542 0.05947 -0.07510 -0.01402 1.72368 D44 -2.44511 -0.02539 0.05491 -0.07255 -0.01524 -2.46035 Item Value Threshold Converged? Maximum Force 0.558314 0.000450 NO RMS Force 0.124132 0.000300 NO Maximum Displacement 0.962890 0.001800 NO RMS Displacement 0.225862 0.001200 NO Predicted change in Energy=-7.383216D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031523 -0.467991 0.054653 2 6 0 0.001488 -0.076673 1.487971 3 6 0 1.222245 -0.047528 2.172781 4 6 0 1.179549 0.063521 3.579057 5 6 0 -0.006403 0.233542 4.267009 6 6 0 -1.206180 0.282079 3.544767 7 6 0 -1.190510 0.114215 2.173060 8 1 0 -2.118969 0.087093 1.607725 9 1 0 -2.144747 0.421356 4.066345 10 1 0 -0.002779 0.336004 5.344343 11 35 0 2.810768 0.024999 4.605691 12 7 0 2.398591 -0.233889 1.417317 13 6 0 2.692770 0.473842 0.283246 14 6 0 4.016058 0.144933 -0.374315 15 1 0 4.059308 0.647472 -1.339813 16 1 0 4.860699 0.494656 0.228542 17 1 0 4.103598 -0.927512 -0.501898 18 8 0 2.007903 1.444203 -0.031741 19 1 0 3.173737 -0.743356 1.831467 20 1 0 -1.063636 -0.625216 -0.254771 21 1 0 0.427315 0.275951 -0.614582 22 1 0 0.497191 -1.416151 -0.077099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486142 0.000000 3 C 2.497036 1.400022 0.000000 4 C 3.764389 2.404188 1.411300 0.000000 5 C 4.270448 2.796310 2.444252 1.381545 0.000000 6 C 3.758101 2.411966 2.808601 2.395964 1.401233 7 C 2.483921 1.388037 2.418171 2.756189 2.408520 8 H 2.660373 2.130141 3.391331 3.842776 3.399437 9 H 4.620641 3.391515 3.891282 3.378822 2.155935 10 H 5.350519 3.878392 3.421489 2.142050 1.082201 11 Br 5.388285 4.197925 2.906496 1.927781 2.845110 12 N 2.795909 2.403291 1.410406 2.499528 3.758089 13 C 2.891553 2.999571 2.450430 3.649736 4.818054 14 C 4.116139 4.431025 3.785515 4.866371 6.142469 15 H 4.463596 4.998664 4.568398 5.729685 6.938140 16 H 4.989064 5.052178 4.160813 4.996268 6.329777 17 H 4.197635 4.637975 4.028706 5.117265 6.401768 18 O 2.797000 2.940797 2.775326 3.953519 4.899222 19 H 3.675130 3.259695 2.099760 2.771626 4.123043 20 H 1.088908 2.114837 3.384078 4.494938 4.722467 21 H 1.100844 2.174028 2.916495 4.265863 4.901004 22 H 1.093574 2.118812 2.731445 4.002814 4.674010 6 7 8 9 10 6 C 0.000000 7 C 1.382029 0.000000 8 H 2.150194 1.087371 0.000000 9 H 1.082751 2.142295 2.481372 0.000000 10 H 2.165537 3.393660 4.301456 2.495714 0.000000 11 Br 4.162634 4.683576 5.770093 5.000512 2.925471 12 N 4.217421 3.684287 4.532950 5.299869 4.638199 13 C 5.086856 4.333658 5.005662 6.141348 5.735824 14 C 6.530680 5.796414 6.447510 7.599433 6.992181 15 H 7.191523 6.339182 6.868269 8.232130 7.827867 16 H 6.917337 6.367340 7.126290 7.988139 7.060453 17 H 6.784715 6.022307 6.648329 7.856851 7.255159 18 O 4.946946 4.106076 4.643347 5.923261 5.845787 19 H 4.813583 4.460803 5.362130 5.885363 4.857527 20 H 3.908963 2.541106 2.256104 4.575604 5.779224 21 H 4.468616 3.227145 3.384949 5.343006 5.974727 22 H 4.347801 3.202120 3.455817 5.246370 5.719445 11 12 13 14 15 11 Br 0.000000 12 N 3.225314 0.000000 13 C 4.347288 1.368773 0.000000 14 C 5.125190 2.443287 1.513823 0.000000 15 H 6.106991 3.337146 2.128825 1.089313 0.000000 16 H 4.856153 2.829476 2.168719 1.095062 1.767857 17 H 5.354078 2.659238 2.137916 1.083550 1.784555 18 O 4.915741 2.251310 1.228763 2.416226 2.560097 19 H 2.901455 1.015838 2.027286 2.522704 3.574304 20 H 6.249630 3.864715 3.950693 5.139135 5.389026 21 H 5.744134 2.876539 2.444901 3.599163 3.722279 22 H 5.418310 2.691903 2.919330 3.861055 4.306003 16 17 18 19 20 16 H 0.000000 17 H 1.768984 0.000000 18 O 3.017918 3.199690 0.000000 19 H 2.635883 2.518560 3.100988 0.000000 20 H 6.048590 5.181965 3.710335 4.724581 0.000000 21 H 4.518139 3.869894 2.050066 3.816408 1.778904 22 H 4.773343 3.664068 3.235109 3.355469 1.758785 21 22 21 H 0.000000 22 H 1.776789 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 2.442410 1.608347 -0.651225 2 6 0 1.025773 1.591086 -0.202382 3 6 0 0.320784 0.381903 -0.171929 4 6 0 -1.078835 0.446185 -0.002505 5 6 0 -1.737809 1.639615 0.221423 6 6 0 -0.992654 2.825431 0.266578 7 6 0 0.370613 2.790041 0.042406 8 1 0 0.951051 3.709046 0.012474 9 1 0 -1.491129 3.769418 0.447576 10 1 0 -2.809993 1.652150 0.367792 11 35 0 -2.135464 -1.165907 -0.034631 12 7 0 1.046714 -0.802714 -0.414734 13 6 0 2.203049 -1.132200 0.239384 14 6 0 2.822742 -2.458803 -0.145020 15 1 0 3.806881 -2.529937 0.316511 16 1 0 2.219410 -3.300665 0.210534 17 1 0 2.905141 -2.524277 -1.223447 18 8 0 2.569427 -0.474922 1.210780 19 1 0 0.598326 -1.558942 -0.923648 20 1 0 2.763785 2.638291 -0.798379 21 1 0 3.132863 1.121420 0.054490 22 1 0 2.526050 1.098999 -1.615316 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8482347 0.5691837 0.3601462 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 968.9003552675 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= 1.50D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 8.36D-07 NBFU= 409 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999328 0.009212 0.012705 0.033139 Ang= 4.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 -0.016251 0.005148 -0.016703 Ang= -2.74 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= 10401132. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1775 1457. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 388. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1114 755. Error on total polarization charges = 0.01851 SCF Done: E(RB3LYP) = -3053.26370658 A.U. after 14 cycles NFock= 14 Conv=0.37D-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 -0.007582967 -0.000756591 -0.014597858 2 6 -0.000347139 -0.003289467 -0.001907596 3 6 -0.003452306 -0.002878351 0.008116641 4 6 0.009128091 0.003297752 -0.009490516 5 6 -0.008769998 0.000482491 -0.004050897 6 6 0.004058642 0.000260420 0.008237780 7 6 -0.003766094 0.001009771 0.000477795 8 1 0.001550978 0.000553549 0.002728974 9 1 0.000425627 0.000110685 0.001041616 10 1 -0.000067117 -0.000238074 -0.000866632 11 35 0.000906107 -0.000546962 -0.002384933 12 7 0.007441136 -0.008819711 0.007783934 13 6 0.012867180 0.031018361 0.019697011 14 6 -0.006472687 -0.000618308 -0.003808585 15 1 -0.000104221 -0.001741237 0.000408115 16 1 -0.003674566 -0.000278996 0.001779119 17 1 0.003765777 -0.004651479 -0.002476598 18 8 0.006539766 -0.004610555 -0.012122586 19 1 -0.005861968 -0.001509744 -0.000101818 20 1 -0.001048383 -0.000525291 -0.001453532 21 1 -0.006834334 -0.006770073 0.005183916 22 1 0.001298478 0.000501811 -0.002193352 ------------------------------------------------------------------- Cartesian Forces: Max 0.031018361 RMS 0.006712659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041952334 RMS 0.008933123 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 10 11 9 DE= 2.95D-04 DEPred=-7.38D-02 R=-4.00D-03 Trust test=-4.00D-03 RLast= 9.59D-01 DXMaxT set to 2.12D-01 ITU= -1 0 0 1 1 0 1 1 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51320. Iteration 1 RMS(Cart)= 0.18017316 RMS(Int)= 0.01683177 Iteration 2 RMS(Cart)= 0.05582577 RMS(Int)= 0.00123658 Iteration 3 RMS(Cart)= 0.00180965 RMS(Int)= 0.00041855 Iteration 4 RMS(Cart)= 0.00000256 RMS(Int)= 0.00041855 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80840 0.01490 0.02575 0.00000 0.02575 2.83415 R2 2.05774 0.00148 0.00100 0.00000 0.00100 2.05874 R3 2.08029 -0.01058 -0.01497 0.00000 -0.01497 2.06532 R4 2.06655 0.00046 -0.00229 0.00000 -0.00229 2.06427 R5 2.64566 0.02317 0.01531 0.00000 0.01528 2.66094 R6 2.62301 0.00923 0.01073 0.00000 0.01069 2.63370 R7 2.66697 -0.01054 0.00206 0.00000 0.00207 2.66904 R8 2.66528 0.00496 -0.00135 0.00000 -0.00135 2.66393 R9 2.61074 0.00044 0.00059 0.00000 0.00063 2.61138 R10 3.64298 -0.00049 0.01101 0.00000 0.01101 3.65399 R11 2.64795 -0.01108 -0.01485 0.00000 -0.01481 2.63313 R12 2.04506 -0.00089 -0.00125 0.00000 -0.00125 2.04381 R13 2.61166 0.00304 0.00381 0.00000 0.00380 2.61545 R14 2.04610 0.00015 -0.00044 0.00000 -0.00044 2.04566 R15 2.05483 -0.00276 -0.00432 0.00000 -0.00432 2.05052 R16 2.58661 0.00978 0.01231 0.00000 0.01231 2.59891 R17 1.91966 -0.00376 -0.00444 0.00000 -0.00444 1.91522 R18 2.86071 -0.00230 0.00677 0.00000 0.00677 2.86748 R19 2.32203 -0.00418 -0.01157 0.00000 -0.01157 2.31046 R20 2.05850 -0.00117 -0.00220 0.00000 -0.00220 2.05630 R21 2.06937 -0.00195 -0.00189 0.00000 -0.00189 2.06748 R22 2.04761 0.00520 0.00753 0.00000 0.00753 2.05514 A1 1.91042 0.00074 -0.00415 0.00000 -0.00411 1.90631 A2 1.98135 0.00077 -0.00988 0.00000 -0.00989 1.97146 A3 1.91108 0.00272 0.01773 0.00000 0.01774 1.92882 A4 1.89641 -0.00207 0.00426 0.00000 0.00429 1.90070 A5 1.87427 -0.00087 0.00892 0.00000 0.00898 1.88324 A6 1.88723 -0.00144 -0.01619 0.00000 -0.01624 1.87099 A7 2.09048 0.02571 0.04915 0.00000 0.04927 2.13975 A8 2.08651 -0.01390 -0.02777 0.00000 -0.02761 2.05890 A9 2.09962 -0.01199 -0.01892 0.00000 -0.01881 2.08081 A10 2.05179 -0.00126 -0.00470 0.00000 -0.00470 2.04709 A11 2.05161 0.04195 0.08860 0.00000 0.08862 2.14022 A12 2.17652 -0.04084 -0.08269 0.00000 -0.08254 2.09398 A13 2.13157 0.00676 0.01354 0.00000 0.01357 2.14514 A14 2.09842 -0.00801 0.00489 0.00000 0.00489 2.10331 A15 2.05290 0.00124 -0.01830 0.00000 -0.01831 2.03458 A16 2.07442 0.00138 -0.00030 0.00000 -0.00023 2.07419 A17 2.09959 -0.00064 -0.00217 0.00000 -0.00220 2.09739 A18 2.10913 -0.00074 0.00248 0.00000 0.00245 2.11158 A19 2.09170 -0.00063 -0.00945 0.00000 -0.00941 2.08229 A20 2.09252 -0.00083 0.00424 0.00000 0.00424 2.09676 A21 2.09852 0.00144 0.00533 0.00000 0.00531 2.10384 A22 2.11335 0.00559 0.02125 0.00000 0.02122 2.13456 A23 2.06374 -0.00116 -0.00590 0.00000 -0.00586 2.05788 A24 2.10526 -0.00445 -0.01505 0.00000 -0.01500 2.09025 A25 2.15883 0.02408 0.12249 0.00000 0.12346 2.28229 A26 2.07638 -0.01420 -0.07372 0.00000 -0.07266 2.00373 A27 2.01873 -0.01040 -0.03633 0.00000 -0.03543 1.98330 A28 2.02130 -0.01074 -0.03604 0.00000 -0.03514 1.98616 A29 2.09546 0.01956 0.05655 0.00000 0.05732 2.15277 A30 2.15010 -0.00797 -0.01238 0.00000 -0.01134 2.13876 A31 1.89597 0.00084 0.00146 0.00000 0.00152 1.89748 A32 1.94520 -0.00637 -0.01953 0.00000 -0.01957 1.92563 A33 1.91432 0.00635 0.02481 0.00000 0.02480 1.93912 A34 1.88598 0.00209 0.00560 0.00000 0.00563 1.89161 A35 1.92734 -0.00256 -0.00864 0.00000 -0.00856 1.91878 A36 1.89505 -0.00050 -0.00423 0.00000 -0.00434 1.89071 D1 2.94757 -0.00175 0.04154 0.00000 0.04132 2.98889 D2 -0.07148 0.00076 0.01210 0.00000 0.01230 -0.05918 D3 -1.21350 -0.00335 0.03744 0.00000 0.03720 -1.17630 D4 2.05064 -0.00084 0.00800 0.00000 0.00818 2.05882 D5 0.89730 -0.00271 0.02254 0.00000 0.02237 0.91967 D6 -2.12175 -0.00020 -0.00690 0.00000 -0.00665 -2.12840 D7 -2.92377 0.00420 -0.05290 0.00000 -0.05231 -2.97608 D8 0.13520 0.00031 -0.03528 0.00000 -0.03579 0.09940 D9 0.09435 0.00157 -0.02351 0.00000 -0.02348 0.07086 D10 -3.12987 -0.00233 -0.00589 0.00000 -0.00697 -3.13684 D11 2.97224 -0.00123 0.04454 0.00000 0.04482 3.01706 D12 -0.12551 -0.00043 0.03427 0.00000 0.03472 -0.09079 D13 -0.04615 -0.00140 0.01230 0.00000 0.01190 -0.03426 D14 3.13927 -0.00059 0.00202 0.00000 0.00180 3.14107 D15 -0.07872 -0.00134 0.01863 0.00000 0.01863 -0.06008 D16 3.08998 -0.00084 0.01118 0.00000 0.01139 3.10137 D17 -3.13118 -0.00162 -0.00532 0.00000 -0.00622 -3.13740 D18 0.03752 -0.00112 -0.01276 0.00000 -0.01347 0.02405 D19 0.89114 0.01268 -0.23309 0.00000 -0.23351 0.65763 D20 -2.51941 0.00848 -0.15725 0.00000 -0.15685 -2.67626 D21 -2.33958 0.01094 -0.21181 0.00000 -0.21222 -2.55179 D22 0.53306 0.00675 -0.13597 0.00000 -0.13556 0.39750 D23 0.01274 -0.00018 -0.00334 0.00000 -0.00363 0.00911 D24 -3.11929 0.00038 -0.00578 0.00000 -0.00581 -3.12510 D25 3.12790 -0.00082 0.00406 0.00000 0.00367 3.13157 D26 -0.00413 -0.00026 0.00162 0.00000 0.00149 -0.00264 D27 0.03890 0.00090 -0.00831 0.00000 -0.00818 0.03072 D28 -3.13450 0.00062 -0.00287 0.00000 -0.00262 -3.13712 D29 -3.11231 0.00034 -0.00587 0.00000 -0.00600 -3.11832 D30 -0.00252 0.00006 -0.00042 0.00000 -0.00044 -0.00297 D31 -0.02255 0.00036 0.00401 0.00000 0.00429 -0.01826 D32 3.07417 -0.00038 0.01466 0.00000 0.01482 3.08899 D33 -3.13223 0.00068 -0.00144 0.00000 -0.00127 -3.13350 D34 -0.03551 -0.00006 0.00921 0.00000 0.00926 -0.02625 D35 3.12423 0.00084 0.01375 0.00000 0.01227 3.13650 D36 0.16966 -0.00292 -0.06530 0.00000 -0.06479 0.10487 D37 0.24351 0.00567 -0.05757 0.00000 -0.05808 0.18542 D38 -2.71106 0.00191 -0.13662 0.00000 -0.13515 -2.84620 D39 2.98282 -0.00290 -0.03789 0.00000 -0.03855 2.94427 D40 -1.22440 -0.00363 -0.04169 0.00000 -0.04238 -1.26678 D41 0.87475 -0.00414 -0.04370 0.00000 -0.04427 0.83048 D42 -0.35229 0.00423 0.04538 0.00000 0.04599 -0.30629 D43 1.72368 0.00351 0.04158 0.00000 0.04216 1.76585 D44 -2.46035 0.00299 0.03957 0.00000 0.04028 -2.42008 Item Value Threshold Converged? Maximum Force 0.041952 0.000450 NO RMS Force 0.008933 0.000300 NO Maximum Displacement 0.886538 0.001800 NO RMS Displacement 0.228394 0.001200 NO Predicted change in Energy=-4.197086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233457 -0.329676 -0.000411 2 6 0 -0.076117 -0.047859 1.464216 3 6 0 1.181089 0.001428 2.096492 4 6 0 1.194243 0.070048 3.507156 5 6 0 0.042317 0.159513 4.265217 6 6 0 -1.190415 0.172444 3.615792 7 6 0 -1.231007 0.058756 2.237028 8 1 0 -2.188351 0.018615 1.727817 9 1 0 -2.105844 0.246078 4.188860 10 1 0 0.104569 0.225022 5.342974 11 35 0 2.868645 0.074671 4.474207 12 7 0 2.394103 -0.093673 1.384606 13 6 0 2.756537 0.408820 0.156782 14 6 0 4.182092 0.077474 -0.243868 15 1 0 4.318154 0.332260 -1.292981 16 1 0 4.889755 0.665122 0.348459 17 1 0 4.397828 -0.976888 -0.087298 18 8 0 2.044957 1.154469 -0.500877 19 1 0 3.172485 -0.463069 1.918301 20 1 0 -1.289706 -0.470340 -0.227189 21 1 0 0.161141 0.469403 -0.633059 22 1 0 0.293455 -1.247066 -0.272468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499769 0.000000 3 C 2.550995 1.408109 0.000000 4 C 3.808035 2.408594 1.412393 0.000000 5 C 4.302434 2.811163 2.454620 1.381880 0.000000 6 C 3.774231 2.432997 2.821622 2.389326 1.393394 7 C 2.480346 1.393692 2.416867 2.737735 2.396885 8 H 2.632430 2.129656 3.389593 3.822386 3.381438 9 H 4.624642 3.410261 3.904073 3.374357 2.151260 10 H 5.382723 3.892541 3.427613 2.140475 1.081539 11 Br 5.459738 4.212681 2.916631 1.933606 2.835314 12 N 2.979604 2.471927 1.409691 2.443704 3.727321 13 C 3.083853 3.153072 2.531892 3.712214 4.930353 14 C 4.440958 4.589728 3.806453 4.795569 6.121790 15 H 4.777662 5.201561 4.630243 5.733140 7.014712 16 H 5.230548 5.139372 4.153349 4.897784 6.252542 17 H 4.677097 4.825606 4.009171 4.927386 6.261491 18 O 2.764837 3.131475 2.970202 4.238397 5.264613 19 H 3.911481 3.306358 2.052599 2.592704 3.961511 20 H 1.089438 2.124179 3.424454 4.517450 4.727865 21 H 1.092922 2.173111 2.951228 4.285810 4.909507 22 H 1.092363 2.142604 2.821101 4.102654 4.757323 6 7 8 9 10 6 C 0.000000 7 C 1.384039 0.000000 8 H 2.141025 1.085087 0.000000 9 H 1.082515 2.147109 2.472909 0.000000 10 H 2.159376 3.385013 4.285959 2.493662 0.000000 11 Br 4.149989 4.670372 5.754911 4.985614 2.901289 12 N 4.230577 3.727101 4.596660 5.313078 4.583907 13 C 5.253480 4.511150 5.203107 6.318773 5.827804 14 C 6.615877 5.954564 6.668849 7.695170 6.918148 15 H 7.380103 6.582473 7.180403 8.445458 7.861405 16 H 6.920019 6.434136 7.240178 7.991413 6.930864 17 H 6.801640 6.177284 6.903870 7.879018 7.025988 18 O 5.327192 4.407794 4.917127 6.328346 6.227324 19 H 4.724431 4.445742 5.385801 5.789567 4.649081 20 H 3.897631 2.521061 2.206510 4.547617 5.783964 21 H 4.468515 3.216225 3.361110 5.332917 5.981295 22 H 4.397209 3.213522 3.429643 5.281057 5.808262 11 12 13 14 15 11 Br 0.000000 12 N 3.130361 0.000000 13 C 4.331787 1.375285 0.000000 14 C 4.897487 2.424484 1.517405 0.000000 15 H 5.952132 3.324585 2.132211 1.088148 0.000000 16 H 4.631988 2.806715 2.157093 1.094062 1.769704 17 H 4.924581 2.638462 2.161851 1.087536 1.781540 18 O 5.157119 2.287970 1.222642 2.406931 2.543792 19 H 2.629474 1.013490 2.009018 2.446727 3.501063 20 H 6.300162 4.038590 4.158417 5.499177 5.764388 21 H 5.794010 3.061723 2.713595 4.058710 4.211301 22 H 5.559633 2.913578 2.998832 4.108129 4.442288 16 17 18 19 20 16 H 0.000000 17 H 1.768636 0.000000 18 O 3.008938 3.201520 0.000000 19 H 2.585776 2.405807 3.120924 0.000000 20 H 6.309230 5.711760 3.719528 4.951194 0.000000 21 H 4.833371 4.509893 2.008868 4.055507 1.775614 22 H 5.016772 4.117422 2.981158 3.701748 1.764015 21 22 21 H 0.000000 22 H 1.758920 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 2.412335 1.860185 -0.475103 2 6 0 0.957851 1.699781 -0.146390 3 6 0 0.321443 0.444114 -0.113875 4 6 0 -1.085950 0.434299 0.004458 5 6 0 -1.834596 1.585791 0.156732 6 6 0 -1.178968 2.814979 0.184991 7 6 0 0.195086 2.853755 0.023632 8 1 0 0.707332 3.809901 -0.004722 9 1 0 -1.744483 3.729870 0.307492 10 1 0 -2.909652 1.525706 0.258579 11 35 0 -2.060586 -1.235654 -0.008741 12 7 0 1.023439 -0.768080 -0.272041 13 6 0 2.266476 -1.150859 0.174890 14 6 0 2.648000 -2.566871 -0.214812 15 1 0 3.704791 -2.714931 -0.001889 16 1 0 2.073345 -3.290303 0.371183 17 1 0 2.453077 -2.748835 -1.269149 18 8 0 2.953701 -0.465568 0.918496 19 1 0 0.473101 -1.532417 -0.646312 20 1 0 2.639261 2.919435 -0.590732 21 1 0 3.070931 1.438273 0.288258 22 1 0 2.649066 1.361241 -1.417584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8148895 0.5780279 0.3493659 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 963.8765733474 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= 1.26D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.42D-07 NBFU= 409 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999799 0.004599 0.005113 0.018832 Ang= 2.30 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999862 -0.003872 -0.008131 -0.013945 Ang= -1.90 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= 10501923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1092 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1490 637. Error on total polarization charges = 0.01853 SCF Done: E(RB3LYP) = -3053.26793708 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 -0.005071460 0.000093482 -0.004664720 2 6 0.000377784 -0.002043572 -0.003865773 3 6 -0.001763925 0.002863036 0.004037356 4 6 0.004853648 0.003170894 -0.004040683 5 6 -0.003843931 -0.000259420 -0.001883743 6 6 0.002314842 -0.000120434 0.002731699 7 6 -0.002463823 0.000995900 0.001167895 8 1 0.000754169 0.000311817 0.001184181 9 1 0.000189036 0.000080511 0.000479606 10 1 -0.000069002 -0.000126018 -0.000377997 11 35 0.000167087 -0.000267565 -0.002670997 12 7 0.003640092 -0.007455234 0.002431787 13 6 0.003865229 0.013396227 0.008165850 14 6 -0.003298848 -0.001146960 -0.002241902 15 1 0.000002801 -0.000663741 0.000382443 16 1 -0.001751309 -0.000154779 0.000565536 17 1 0.001954172 -0.001973841 -0.000285748 18 8 0.004843879 0.001127404 -0.002666760 19 1 -0.002786291 -0.002008414 -0.000084586 20 1 -0.000602027 -0.001510939 -0.000361324 21 1 -0.002718866 -0.003802343 0.003134881 22 1 0.001406742 -0.000506011 -0.001137000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013396227 RMS 0.003114395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021996569 RMS 0.004673523 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 9 12 ITU= 0 -1 0 0 1 1 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00608 0.00667 0.01147 0.01622 Eigenvalues --- 0.01733 0.02122 0.02163 0.02187 0.02206 Eigenvalues --- 0.02232 0.02245 0.02261 0.03202 0.03889 Eigenvalues --- 0.05936 0.07208 0.07400 0.07470 0.10225 Eigenvalues --- 0.15666 0.15945 0.15990 0.15997 0.15999 Eigenvalues --- 0.16015 0.16078 0.16359 0.16886 0.17319 Eigenvalues --- 0.18497 0.22047 0.23146 0.23574 0.24753 Eigenvalues --- 0.24869 0.26689 0.30587 0.31314 0.32931 Eigenvalues --- 0.34264 0.34534 0.34678 0.34853 0.35046 Eigenvalues --- 0.35317 0.35619 0.35788 0.35862 0.37313 Eigenvalues --- 0.40626 0.43863 0.45503 0.46069 0.46739 Eigenvalues --- 0.47666 0.49002 0.50878 0.96697 4.20394 RFO step: Lambda=-7.11702573D-03 EMin= 6.44932022D-04 Quartic linear search produced a step of -0.00305. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.11710735 RMS(Int)= 0.01409835 Iteration 2 RMS(Cart)= 0.03497932 RMS(Int)= 0.00090875 Iteration 3 RMS(Cart)= 0.00086351 RMS(Int)= 0.00063834 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00063834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83415 0.00476 0.00007 0.02105 0.02113 2.85528 R2 2.05874 0.00085 0.00000 0.00436 0.00436 2.06310 R3 2.06532 -0.00558 -0.00004 -0.01063 -0.01067 2.05465 R4 2.06427 0.00139 -0.00001 -0.00640 -0.00641 2.05786 R5 2.66094 0.01066 0.00004 -0.03477 -0.03462 2.62632 R6 2.63370 0.00477 0.00003 -0.00085 -0.00076 2.63294 R7 2.66904 -0.00672 0.00001 -0.01361 -0.01356 2.65548 R8 2.66393 0.00233 -0.00000 -0.04268 -0.04268 2.62125 R9 2.61138 -0.00029 0.00000 0.00077 0.00072 2.61209 R10 3.65399 -0.00119 0.00003 0.00592 0.00595 3.65994 R11 2.63313 -0.00461 -0.00004 -0.00225 -0.00240 2.63073 R12 2.04381 -0.00039 -0.00000 -0.00080 -0.00080 2.04301 R13 2.61545 0.00106 0.00001 0.01272 0.01268 2.62814 R14 2.04566 0.00010 -0.00000 -0.00076 -0.00076 2.04489 R15 2.05052 -0.00123 -0.00001 -0.00350 -0.00351 2.04700 R16 2.59891 0.00186 0.00004 0.03831 0.03835 2.63726 R17 1.91522 -0.00145 -0.00001 -0.00475 -0.00476 1.91046 R18 2.86748 -0.00163 0.00002 0.01038 0.01040 2.87788 R19 2.31046 -0.00070 -0.00003 -0.02535 -0.02539 2.28507 R20 2.05630 -0.00052 -0.00001 -0.00107 -0.00108 2.05522 R21 2.06748 -0.00091 -0.00001 -0.00042 -0.00043 2.06705 R22 2.05514 0.00226 0.00002 0.00236 0.00238 2.05753 A1 1.90631 0.00055 -0.00001 0.02525 0.02546 1.93177 A2 1.97146 -0.00007 -0.00003 -0.07663 -0.07726 1.89421 A3 1.92882 0.00068 0.00005 -0.00192 -0.00290 1.92592 A4 1.90070 -0.00009 0.00001 0.07026 0.07091 1.97161 A5 1.88324 -0.00061 0.00003 0.00711 0.00691 1.89015 A6 1.87099 -0.00052 -0.00005 -0.02043 -0.02247 1.84852 A7 2.13975 0.01183 0.00014 -0.07292 -0.07324 2.06651 A8 2.05890 -0.00593 -0.00008 0.07695 0.07655 2.13546 A9 2.08081 -0.00605 -0.00006 -0.00027 -0.00050 2.08031 A10 2.04709 0.00034 -0.00001 0.02102 0.02044 2.06753 A11 2.14022 0.02157 0.00026 -0.04036 -0.04082 2.09940 A12 2.09398 -0.02200 -0.00024 0.02323 0.02227 2.11625 A13 2.14514 0.00311 0.00004 -0.01055 -0.01086 2.13428 A14 2.10331 -0.00596 0.00001 -0.01107 -0.01131 2.09200 A15 2.03458 0.00283 -0.00005 0.02236 0.02203 2.05662 A16 2.07419 0.00031 -0.00000 0.00107 0.00082 2.07501 A17 2.09739 -0.00011 -0.00001 -0.00041 -0.00034 2.09706 A18 2.11158 -0.00019 0.00001 -0.00076 -0.00066 2.11091 A19 2.08229 0.00008 -0.00003 -0.00109 -0.00135 2.08094 A20 2.09676 -0.00057 0.00001 -0.00434 -0.00425 2.09250 A21 2.10384 0.00048 0.00002 0.00577 0.00585 2.10969 A22 2.13456 0.00211 0.00006 -0.00758 -0.00753 2.12703 A23 2.05788 -0.00031 -0.00002 0.00566 0.00564 2.06352 A24 2.09025 -0.00182 -0.00004 0.00197 0.00194 2.09219 A25 2.28229 0.01151 0.00035 -0.02968 -0.02955 2.25273 A26 2.00373 -0.00679 -0.00022 -0.03093 -0.03129 1.97244 A27 1.98330 -0.00503 -0.00011 0.05454 0.05409 2.03739 A28 1.98616 -0.00408 -0.00011 -0.03953 -0.04169 1.94447 A29 2.15277 0.00810 0.00016 0.03272 0.03083 2.18360 A30 2.13876 -0.00392 -0.00004 0.01841 0.01632 2.15508 A31 1.89748 0.00036 0.00000 0.00172 0.00167 1.89916 A32 1.92563 -0.00283 -0.00006 -0.01580 -0.01585 1.90977 A33 1.93912 0.00274 0.00007 0.01423 0.01430 1.95342 A34 1.89161 0.00093 0.00002 -0.00462 -0.00465 1.88695 A35 1.91878 -0.00107 -0.00003 -0.00127 -0.00135 1.91743 A36 1.89071 -0.00017 -0.00001 0.00523 0.00527 1.89598 D1 2.98889 -0.00224 0.00012 -0.05670 -0.05634 2.93255 D2 -0.05918 0.00002 0.00003 -0.10412 -0.10364 -0.16282 D3 -1.17630 -0.00201 0.00011 -0.00035 -0.00143 -1.17772 D4 2.05882 0.00024 0.00002 -0.04777 -0.04873 2.01009 D5 0.91967 -0.00224 0.00007 -0.07981 -0.07911 0.84056 D6 -2.12840 0.00001 -0.00002 -0.12723 -0.12641 -2.25481 D7 -2.97608 0.00370 -0.00015 -0.08790 -0.08630 -3.06237 D8 0.09940 0.00130 -0.00010 -0.01883 -0.01818 0.08122 D9 0.07086 0.00144 -0.00007 -0.03601 -0.03637 0.03449 D10 -3.13684 -0.00096 -0.00001 0.03306 0.03174 -3.10510 D11 3.01706 -0.00211 0.00013 0.03918 0.04068 3.05774 D12 -0.09079 -0.00136 0.00010 0.03728 0.03874 -0.05205 D13 -0.03426 -0.00092 0.00004 -0.00238 -0.00302 -0.03728 D14 3.14107 -0.00018 0.00001 -0.00428 -0.00496 3.13612 D15 -0.06008 -0.00122 0.00005 0.06370 0.06444 0.00436 D16 3.10137 -0.00081 0.00003 0.01709 0.01821 3.11957 D17 -3.13740 -0.00059 -0.00001 -0.00093 -0.00186 -3.13926 D18 0.02405 -0.00018 -0.00003 -0.04753 -0.04809 -0.02404 D19 0.65763 0.01095 -0.00067 0.23768 0.23697 0.89460 D20 -2.67626 0.00784 -0.00046 0.20189 0.20234 -2.47392 D21 -2.55179 0.00936 -0.00061 0.30838 0.30686 -2.24493 D22 0.39750 0.00624 -0.00039 0.27259 0.27223 0.66973 D23 0.00911 0.00002 -0.00001 -0.05019 -0.05040 -0.04129 D24 -3.12510 0.00032 -0.00002 -0.03612 -0.03621 3.12187 D25 3.13157 -0.00047 0.00001 -0.00563 -0.00540 3.12617 D26 -0.00264 -0.00017 0.00001 0.00843 0.00879 0.00615 D27 0.03072 0.00070 -0.00002 0.00757 0.00776 0.03848 D28 -3.13712 0.00024 -0.00001 0.02266 0.02295 -3.11416 D29 -3.11832 0.00040 -0.00002 -0.00662 -0.00654 -3.12486 D30 -0.00297 -0.00006 -0.00000 0.00847 0.00865 0.00569 D31 -0.01826 -0.00007 0.00001 0.01797 0.01839 0.00013 D32 3.08899 -0.00080 0.00004 0.01996 0.02043 3.10942 D33 -3.13350 0.00041 -0.00000 0.00297 0.00320 -3.13030 D34 -0.02625 -0.00032 0.00003 0.00496 0.00523 -0.02102 D35 3.13650 0.00162 0.00004 -0.00083 -0.00089 3.13562 D36 0.10487 0.00095 -0.00019 -0.11748 -0.11845 -0.01358 D37 0.18542 0.00489 -0.00017 0.04199 0.04260 0.22802 D38 -2.84620 0.00422 -0.00040 -0.07467 -0.07497 -2.92117 D39 2.94427 -0.00044 -0.00011 -0.07634 -0.07621 2.86805 D40 -1.26678 -0.00077 -0.00012 -0.09023 -0.09007 -1.35685 D41 0.83048 -0.00106 -0.00012 -0.08483 -0.08476 0.74572 D42 -0.30629 0.00107 0.00013 0.04032 0.04021 -0.26608 D43 1.76585 0.00075 0.00012 0.02643 0.02635 1.79220 D44 -2.42008 0.00045 0.00011 0.03182 0.03166 -2.38842 Item Value Threshold Converged? Maximum Force 0.021997 0.000450 NO RMS Force 0.004674 0.000300 NO Maximum Displacement 0.472403 0.001800 NO RMS Displacement 0.133020 0.001200 NO Predicted change in Energy=-4.911073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121301 -0.396013 -0.007371 2 6 0 -0.080142 -0.112462 1.476163 3 6 0 1.157948 -0.062659 2.105577 4 6 0 1.193873 0.104369 3.500370 5 6 0 0.044728 0.214730 4.260584 6 6 0 -1.190097 0.208583 3.617795 7 6 0 -1.236343 0.045556 2.237407 8 1 0 -2.192766 0.009183 1.730146 9 1 0 -2.098894 0.319623 4.194618 10 1 0 0.112161 0.324048 5.334041 11 35 0 2.896036 0.142538 4.423520 12 7 0 2.324781 -0.173883 1.363829 13 6 0 2.715116 0.534712 0.226654 14 6 0 4.088551 0.091950 -0.260057 15 1 0 4.232899 0.450735 -1.276550 16 1 0 4.860448 0.540704 0.371824 17 1 0 4.200783 -0.990643 -0.230469 18 8 0 2.056707 1.388452 -0.320893 19 1 0 3.040637 -0.713054 1.831702 20 1 0 -1.140982 -0.615481 -0.329849 21 1 0 0.317293 0.448736 -0.532921 22 1 0 0.505036 -1.254174 -0.246363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510949 0.000000 3 C 2.492420 1.389788 0.000000 4 C 3.779459 2.401571 1.405217 0.000000 5 C 4.314628 2.806358 2.441364 1.382259 0.000000 6 C 3.827491 2.433446 2.806010 2.389134 1.392123 7 C 2.545060 1.393292 2.400358 2.739431 2.400626 8 H 2.733883 2.131311 3.372447 3.822575 3.384043 9 H 4.698906 3.413510 3.888091 3.372036 2.147200 10 H 5.394783 3.887255 3.415581 2.140259 1.081115 11 Br 5.387686 4.196377 2.904464 1.936756 2.856872 12 N 2.812979 2.408329 1.387105 2.433348 3.706865 13 C 2.994375 3.129469 2.512364 3.635463 4.848293 14 C 4.245564 4.520425 3.769424 4.745537 6.066611 15 H 4.613768 5.147518 4.599748 5.672267 6.946678 16 H 5.083213 5.104471 4.132608 4.839624 6.198377 17 H 4.368498 4.691494 3.946785 4.915254 6.236608 18 O 2.833078 3.169902 2.966690 4.122548 5.139612 19 H 3.671588 3.197872 2.010606 2.619766 3.966828 20 H 1.091745 2.154086 3.394407 4.543161 4.813235 21 H 1.087276 2.123516 2.816008 4.141790 4.806947 22 H 1.088970 2.147798 2.716179 4.044521 4.762577 6 7 8 9 10 6 C 0.000000 7 C 1.390751 0.000000 8 H 2.146701 1.083228 0.000000 9 H 1.082112 2.156335 2.485721 0.000000 10 H 2.157478 3.388977 4.289510 2.487382 0.000000 11 Br 4.165338 4.676008 5.759163 5.003307 2.934613 12 N 4.192972 3.673268 4.536071 5.275018 4.572331 13 C 5.182363 4.460541 5.159843 6.242250 5.736302 14 C 6.550989 5.881664 6.589590 7.627610 6.867276 15 H 7.309045 6.513422 7.108049 8.369138 7.790793 16 H 6.874280 6.395032 7.202457 7.943241 6.871446 17 H 6.731186 6.060236 6.761741 7.809233 7.029155 18 O 5.238997 4.380918 4.916011 6.229065 6.073920 19 H 4.683872 4.362642 5.283981 5.750180 4.681659 20 H 4.033037 2.652710 2.395837 4.718349 5.876456 21 H 4.422482 3.201727 3.408090 5.310768 5.871872 22 H 4.465967 3.300124 3.575024 5.383271 5.812577 11 12 13 14 15 11 Br 0.000000 12 N 3.128604 0.000000 13 C 4.219030 1.395577 0.000000 14 C 4.833275 2.412168 1.522908 0.000000 15 H 5.862848 3.317026 2.137836 1.087576 0.000000 16 H 4.520365 2.815016 2.150247 1.093837 1.766083 17 H 4.964482 2.593890 2.177815 1.088797 1.781260 18 O 4.976569 2.313232 1.209208 2.411018 2.555075 19 H 2.733216 1.010970 2.058898 2.474188 3.526630 20 H 6.282247 3.882663 4.062282 5.277627 5.559825 21 H 5.595533 2.831135 2.516725 3.797913 3.985594 22 H 5.429134 2.659177 2.882414 3.828030 4.226696 16 17 18 19 20 16 H 0.000000 17 H 1.772833 0.000000 18 O 3.009900 3.203956 0.000000 19 H 2.648559 2.382340 3.165140 0.000000 20 H 6.151932 5.355845 3.773731 4.708265 0.000000 21 H 4.633280 4.152684 1.988362 3.789169 1.816690 22 H 4.751143 3.705165 3.065405 3.322715 1.767562 21 22 21 H 0.000000 22 H 1.737028 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 2.425088 1.751501 -0.531769 2 6 0 0.949644 1.708969 -0.208931 3 6 0 0.310255 0.475029 -0.199725 4 6 0 -1.079660 0.442514 0.004519 5 6 0 -1.825710 1.591261 0.190068 6 6 0 -1.171775 2.819768 0.223924 7 6 0 0.203948 2.862520 0.024563 8 1 0 0.718965 3.815468 0.018958 9 1 0 -1.736750 3.726930 0.393705 10 1 0 -2.896319 1.527405 0.326187 11 35 0 -2.017338 -1.252045 -0.011457 12 7 0 1.037657 -0.691196 -0.386449 13 6 0 2.190283 -1.123739 0.270813 14 6 0 2.651648 -2.478606 -0.249502 15 1 0 3.676277 -2.647945 0.073424 16 1 0 2.025204 -3.265717 0.180038 17 1 0 2.591073 -2.539324 -1.334915 18 8 0 2.767393 -0.510842 1.138848 19 1 0 0.548351 -1.376979 -0.945323 20 1 0 2.750929 2.777776 -0.712035 21 1 0 2.969664 1.269259 0.276344 22 1 0 2.634361 1.164498 -1.424792 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8144234 0.5931510 0.3605067 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 969.0852138541 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= 1.37D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.71D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 -0.001142 0.004541 -0.000463 Ang= -0.54 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10401132. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 942 303. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 988 497. Error on total polarization charges = 0.01842 SCF Done: E(RB3LYP) = -3053.26772903 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -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 -0.008721749 -0.000577239 0.007382344 2 6 -0.007190830 -0.005140791 -0.009733640 3 6 -0.005460331 0.012866917 0.013096112 4 6 0.004172025 -0.002662847 0.000103733 5 6 -0.001154162 0.001164026 0.000638884 6 6 0.002965391 -0.000456332 -0.003559302 7 6 -0.004325733 -0.000551177 0.000455672 8 1 -0.000862524 0.000162598 0.000501444 9 1 -0.000395299 -0.000312801 -0.000120569 10 1 -0.000215761 0.000219006 0.000138727 11 35 -0.002363318 -0.000035163 -0.002136660 12 7 0.014260384 0.001811933 -0.009351970 13 6 0.017811033 -0.024020014 0.017542418 14 6 -0.002053652 0.006112774 -0.001572161 15 1 0.000113549 -0.000388981 -0.000443710 16 1 -0.000280724 -0.000831148 0.000188078 17 1 0.000073271 -0.000516325 0.000326054 18 8 -0.004861618 0.013180475 -0.001777786 19 1 0.004756188 0.001301985 -0.005287403 20 1 0.001417479 0.002866669 -0.001262420 21 1 -0.008395553 -0.000882404 -0.005237297 22 1 0.000711933 -0.003311161 0.000109452 ------------------------------------------------------------------- Cartesian Forces: Max 0.024020014 RMS 0.006356976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030071985 RMS 0.007421002 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 9 13 12 DE= 2.08D-04 DEPred=-4.91D-03 R=-4.24D-02 Trust test=-4.24D-02 RLast= 6.46D-01 DXMaxT set to 1.06D-01 ITU= -1 0 -1 0 0 1 1 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00591 0.00648 0.01582 0.01621 Eigenvalues --- 0.01752 0.02150 0.02167 0.02191 0.02218 Eigenvalues --- 0.02232 0.02246 0.02332 0.02968 0.03849 Eigenvalues --- 0.07100 0.07119 0.07268 0.07552 0.13925 Eigenvalues --- 0.15488 0.15802 0.15977 0.15997 0.15998 Eigenvalues --- 0.16020 0.16079 0.16154 0.16907 0.17430 Eigenvalues --- 0.19435 0.22045 0.23080 0.23622 0.24234 Eigenvalues --- 0.25298 0.26166 0.29515 0.31195 0.32998 Eigenvalues --- 0.34122 0.34454 0.34662 0.34861 0.34950 Eigenvalues --- 0.35264 0.35613 0.35709 0.35860 0.40110 Eigenvalues --- 0.40585 0.43324 0.45491 0.46177 0.46477 Eigenvalues --- 0.47680 0.48031 0.50787 0.96781 3.33189 RFO step: Lambda=-9.21913316D-03 EMin= 2.80018218D-03 Quartic linear search produced a step of -0.50968. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.05283809 RMS(Int)= 0.00139299 Iteration 2 RMS(Cart)= 0.00293118 RMS(Int)= 0.00028098 Iteration 3 RMS(Cart)= 0.00000425 RMS(Int)= 0.00028097 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 -0.00021 -0.01077 0.00494 -0.00583 2.84945 R2 2.06310 -0.00153 -0.00222 -0.00034 -0.00256 2.06054 R3 2.05465 -0.00154 0.00544 -0.00668 -0.00124 2.05341 R4 2.05786 0.00300 0.00327 0.01155 0.01482 2.07267 R5 2.62632 0.03007 0.01765 0.02074 0.03843 2.66475 R6 2.63294 0.00265 0.00039 0.01012 0.01052 2.64346 R7 2.65548 -0.00109 0.00691 -0.01870 -0.01177 2.64371 R8 2.62125 0.02555 0.02175 0.02280 0.04456 2.66581 R9 2.61209 -0.00043 -0.00036 0.00240 0.00201 2.61411 R10 3.65994 -0.00310 -0.00303 -0.01646 -0.01949 3.64045 R11 2.63073 -0.00248 0.00122 -0.00713 -0.00594 2.62479 R12 2.04301 0.00015 0.00041 -0.00082 -0.00041 2.04260 R13 2.62814 -0.00398 -0.00646 0.00193 -0.00456 2.62358 R14 2.04489 0.00024 0.00039 0.00088 0.00127 2.04616 R15 2.04700 0.00052 0.00179 -0.00262 -0.00083 2.04617 R16 2.63726 -0.01188 -0.01954 -0.01817 -0.03771 2.59954 R17 1.91046 0.00023 0.00243 -0.00208 0.00035 1.91080 R18 2.87788 -0.00273 -0.00530 -0.01228 -0.01758 2.86030 R19 2.28507 0.01276 0.01294 0.01020 0.02314 2.30821 R20 2.05522 0.00030 0.00055 -0.00123 -0.00068 2.05454 R21 2.06705 -0.00043 0.00022 -0.00220 -0.00199 2.06507 R22 2.05753 0.00053 -0.00121 0.00555 0.00434 2.06186 A1 1.93177 -0.00129 -0.01298 0.01606 0.00297 1.93474 A2 1.89421 0.00923 0.03938 -0.00031 0.03919 1.93340 A3 1.92592 -0.00098 0.00148 -0.00548 -0.00370 1.92222 A4 1.97161 -0.00744 -0.03614 -0.00840 -0.04481 1.92680 A5 1.89015 -0.00000 -0.00352 -0.01005 -0.01351 1.87664 A6 1.84852 0.00050 0.01145 0.00753 0.01953 1.86805 A7 2.06651 0.02739 0.03733 0.00874 0.04599 2.11250 A8 2.13546 -0.02263 -0.03902 0.00759 -0.03157 2.10389 A9 2.08031 -0.00486 0.00025 -0.01672 -0.01627 2.06404 A10 2.06753 -0.00648 -0.01042 0.01711 0.00656 2.07409 A11 2.09940 0.02973 0.02081 0.00853 0.02895 2.12835 A12 2.11625 -0.02325 -0.01135 -0.02559 -0.03723 2.07902 A13 2.13428 0.00465 0.00553 -0.00630 -0.00054 2.13374 A14 2.09200 -0.00367 0.00576 -0.01416 -0.00832 2.08368 A15 2.05662 -0.00095 -0.01123 0.02019 0.00905 2.06567 A16 2.07501 0.00096 -0.00042 -0.00024 -0.00064 2.07437 A17 2.09706 -0.00025 0.00017 0.00185 0.00201 2.09906 A18 2.11091 -0.00070 0.00034 -0.00152 -0.00121 2.10970 A19 2.08094 0.00308 0.00069 0.01020 0.01094 2.09188 A20 2.09250 -0.00120 0.00217 -0.00700 -0.00484 2.08766 A21 2.10969 -0.00188 -0.00298 -0.00319 -0.00618 2.10350 A22 2.12703 0.00263 0.00384 -0.00404 -0.00012 2.12691 A23 2.06352 -0.00041 -0.00288 0.00890 0.00599 2.06951 A24 2.09219 -0.00223 -0.00099 -0.00479 -0.00583 2.08637 A25 2.25273 0.00873 0.01506 -0.05070 -0.03551 2.21723 A26 1.97244 0.00318 0.01595 0.03215 0.04815 2.02059 A27 2.03739 -0.01254 -0.02757 0.01403 -0.01334 2.02405 A28 1.94447 0.00750 0.02125 0.02652 0.04847 1.99295 A29 2.18360 -0.00454 -0.01571 -0.01968 -0.03466 2.14894 A30 2.15508 -0.00294 -0.00832 -0.00760 -0.01525 2.13984 A31 1.89916 0.00062 -0.00085 0.00326 0.00243 1.90159 A32 1.90977 0.00009 0.00808 -0.01179 -0.00371 1.90606 A33 1.95342 -0.00046 -0.00729 0.01049 0.00320 1.95662 A34 1.88695 0.00028 0.00237 0.00497 0.00737 1.89432 A35 1.91743 -0.00015 0.00069 -0.00168 -0.00097 1.91646 A36 1.89598 -0.00037 -0.00268 -0.00547 -0.00818 1.88779 D1 2.93255 -0.00153 0.02872 0.00869 0.03709 2.96964 D2 -0.16282 0.00102 0.05282 0.01902 0.07188 -0.09093 D3 -1.17772 -0.00540 0.00073 0.00859 0.00947 -1.16826 D4 2.01009 -0.00285 0.02484 0.01892 0.04426 2.05435 D5 0.84056 -0.00006 0.04032 0.01444 0.05439 0.89495 D6 -2.25481 0.00249 0.06443 0.02477 0.08918 -2.16563 D7 -3.06237 0.00493 0.04398 0.00791 0.05191 -3.01047 D8 0.08122 0.00185 0.00927 -0.02203 -0.01373 0.06749 D9 0.03449 0.00194 0.01854 -0.00145 0.01742 0.05191 D10 -3.10510 -0.00114 -0.01618 -0.03139 -0.04822 3.12987 D11 3.05774 -0.00221 -0.02073 -0.00999 -0.03098 3.02676 D12 -0.05205 -0.00169 -0.01975 -0.01240 -0.03230 -0.08435 D13 -0.03728 -0.00045 0.00154 -0.00023 0.00125 -0.03603 D14 3.13612 0.00006 0.00253 -0.00265 -0.00007 3.13605 D15 0.00436 -0.00252 -0.03285 0.00196 -0.03109 -0.02674 D16 3.11957 -0.00135 -0.00928 -0.01002 -0.01965 3.09992 D17 -3.13926 0.00065 0.00095 0.03225 0.03274 -3.10652 D18 -0.02404 0.00183 0.02451 0.02027 0.04418 0.02013 D19 0.89460 0.01145 -0.12078 0.08679 -0.03397 0.86064 D20 -2.47392 0.00622 -0.10313 0.06590 -0.03785 -2.51177 D21 -2.24493 0.00826 -0.15640 0.05594 -0.09983 -2.34476 D22 0.66973 0.00303 -0.13875 0.03505 -0.10372 0.56601 D23 -0.04129 0.00130 0.02569 -0.00079 0.02469 -0.01660 D24 3.12187 0.00100 0.01846 -0.00507 0.01339 3.13526 D25 3.12617 0.00019 0.00275 0.01144 0.01361 3.13978 D26 0.00615 -0.00011 -0.00448 0.00717 0.00231 0.00846 D27 0.03848 0.00041 -0.00395 -0.00096 -0.00494 0.03354 D28 -3.11416 -0.00046 -0.01170 -0.00012 -0.01173 -3.12589 D29 -3.12486 0.00071 0.00333 0.00339 0.00647 -3.11839 D30 0.00569 -0.00016 -0.00441 0.00423 -0.00032 0.00537 D31 0.00013 -0.00067 -0.00938 0.00194 -0.00732 -0.00719 D32 3.10942 -0.00116 -0.01041 0.00464 -0.00578 3.10363 D33 -3.13030 0.00021 -0.00163 0.00111 -0.00048 -3.13078 D34 -0.02102 -0.00028 -0.00267 0.00381 0.00106 -0.01996 D35 3.13562 -0.00116 0.00045 0.04896 0.04935 -3.09822 D36 -0.01358 0.00182 0.06037 -0.06076 0.00030 -0.01328 D37 0.22802 0.00241 -0.02171 0.06896 0.04657 0.27459 D38 -2.92117 0.00538 0.03821 -0.04076 -0.00248 -2.92365 D39 2.86805 0.00120 0.03884 -0.03758 0.00101 2.86906 D40 -1.35685 0.00195 0.04591 -0.03645 0.00917 -1.34768 D41 0.74572 0.00126 0.04320 -0.04449 -0.00153 0.74418 D42 -0.26608 -0.00171 -0.02049 0.07009 0.04987 -0.21622 D43 1.79220 -0.00095 -0.01343 0.07122 0.05803 1.85023 D44 -2.38842 -0.00165 -0.01614 0.06318 0.04733 -2.34109 Item Value Threshold Converged? Maximum Force 0.030072 0.000450 NO RMS Force 0.007421 0.000300 NO Maximum Displacement 0.190126 0.001800 NO RMS Displacement 0.052539 0.001200 NO Predicted change in Energy=-4.656156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167444 -0.382669 -0.017088 2 6 0 -0.077999 -0.079332 1.457240 3 6 0 1.169109 -0.017795 2.112519 4 6 0 1.193870 0.108449 3.505580 5 6 0 0.037625 0.206061 4.258678 6 6 0 -1.189174 0.197832 3.607399 7 6 0 -1.238181 0.052626 2.227545 8 1 0 -2.198409 0.011370 1.728860 9 1 0 -2.101457 0.288289 4.183570 10 1 0 0.094046 0.296661 5.334293 11 35 0 2.887570 0.124327 4.423353 12 7 0 2.386931 -0.155393 1.413946 13 6 0 2.764744 0.506796 0.268916 14 6 0 4.117052 0.092015 -0.269802 15 1 0 4.212106 0.443749 -1.294149 16 1 0 4.901825 0.557477 0.331579 17 1 0 4.258592 -0.989315 -0.235592 18 8 0 2.048416 1.314721 -0.302119 19 1 0 3.122302 -0.646041 1.904788 20 1 0 -1.201212 -0.560695 -0.314710 21 1 0 0.261735 0.425180 -0.603538 22 1 0 0.404426 -1.288763 -0.251509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507865 0.000000 3 C 2.540617 1.410126 0.000000 4 C 3.808354 2.418389 1.398988 0.000000 5 C 4.320976 2.818311 2.436466 1.383325 0.000000 6 C 3.810226 2.436127 2.800475 2.386891 1.388980 7 C 2.524745 1.398859 2.411065 2.747973 2.403481 8 H 2.707106 2.139660 3.389429 3.830628 3.381972 9 H 4.672914 3.415027 3.883239 3.369153 2.141979 10 H 5.400662 3.899039 3.410934 2.142248 1.080897 11 Br 5.413656 4.199274 2.883272 1.926442 2.855869 12 N 2.936725 2.466483 1.410683 2.422383 3.707073 13 C 3.077446 3.136374 2.494016 3.619712 4.842088 14 C 4.318113 4.539877 3.791818 4.774806 6.096054 15 H 4.636196 5.123354 4.591105 5.679752 6.951020 16 H 5.167488 5.145025 4.175626 4.901514 6.261473 17 H 4.472758 4.743392 4.000298 4.959232 6.280443 18 O 2.805782 3.091984 2.894695 4.084594 5.106200 19 H 3.819084 3.280759 2.062233 2.617373 3.972670 20 H 1.090388 2.152470 3.435783 4.558375 4.799845 21 H 1.086618 2.148664 2.897676 4.225405 4.872308 22 H 1.096812 2.148321 2.790829 4.085479 4.765588 6 7 8 9 10 6 C 0.000000 7 C 1.388338 0.000000 8 H 2.140615 1.082787 0.000000 9 H 1.082782 2.151004 2.472182 0.000000 10 H 2.153737 3.389139 4.282042 2.478804 0.000000 11 Br 4.158247 4.674241 5.756755 4.997477 2.943346 12 N 4.210051 3.721109 4.599166 5.292760 4.564076 13 C 5.184051 4.479498 5.197093 6.249174 5.730168 14 C 6.572664 5.909045 6.624667 7.651203 6.901619 15 H 7.297909 6.500841 7.100721 8.360064 7.804889 16 H 6.925359 6.445869 7.256993 7.997266 6.943336 17 H 6.771710 6.112872 6.822999 7.849299 7.072538 18 O 5.197476 4.335182 4.884580 6.196485 6.051871 19 H 4.711669 4.427879 5.364057 5.775247 4.671244 20 H 3.994802 2.615452 2.344747 4.665377 5.858668 21 H 4.459688 3.225458 3.415206 5.340396 5.941589 22 H 4.431782 3.262390 3.519511 5.332586 5.814730 11 12 13 14 15 11 Br 0.000000 12 N 3.063561 0.000000 13 C 4.173812 1.375620 0.000000 14 C 4.851636 2.426837 1.513604 0.000000 15 H 5.877606 3.320243 2.131198 1.087216 0.000000 16 H 4.581207 2.829203 2.138600 1.092786 1.769643 17 H 4.982537 2.630498 2.173582 1.091091 1.782239 18 O 4.944826 2.284887 1.221454 2.403187 2.534615 19 H 2.644189 1.011153 2.032967 2.502618 3.550847 20 H 6.295763 4.003410 4.148369 5.358356 5.592157 21 H 5.679362 2.987268 2.651960 3.884051 4.010327 22 H 5.478792 2.826411 3.010976 3.961121 4.311279 16 17 18 19 20 16 H 0.000000 17 H 1.768614 0.000000 18 O 3.019426 3.193413 0.000000 19 H 2.662732 2.447493 3.141378 0.000000 20 H 6.238193 5.477174 3.751989 4.860681 0.000000 21 H 4.735227 4.255708 2.018506 3.952475 1.787620 22 H 4.896446 3.865814 3.079512 3.528393 1.764129 21 22 21 H 0.000000 22 H 1.755531 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 2.441548 1.792409 -0.520155 2 6 0 0.975377 1.704407 -0.179191 3 6 0 0.308703 0.462143 -0.151238 4 6 0 -1.080481 0.445432 0.013258 5 6 0 -1.818093 1.603707 0.180337 6 6 0 -1.154148 2.823478 0.204887 7 6 0 0.221566 2.865337 0.022840 8 1 0 0.729199 3.821634 0.007600 9 1 0 -1.717734 3.736626 0.349626 10 1 0 -2.891306 1.553824 0.298923 11 35 0 -2.015605 -1.238578 -0.015599 12 7 0 0.990036 -0.755449 -0.359277 13 6 0 2.148962 -1.171701 0.253875 14 6 0 2.661337 -2.510475 -0.232082 15 1 0 3.694014 -2.630027 0.086230 16 1 0 2.064771 -3.308325 0.217055 17 1 0 2.595463 -2.606108 -1.316976 18 8 0 2.749975 -0.495460 1.074504 19 1 0 0.477826 -1.464817 -0.866099 20 1 0 2.745183 2.829849 -0.663229 21 1 0 3.045654 1.324062 0.252144 22 1 0 2.644446 1.256909 -1.455606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8118048 0.5981091 0.3599626 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 969.6012838857 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= 1.26D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.39D-07 NBFU= 409 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999988 -0.000597 0.004581 0.001702 Ang= -0.56 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.000568 0.000162 0.002162 Ang= 0.26 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= 10524387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 100. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1533 542. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 509. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1357 619. Error on total polarization charges = 0.01846 SCF Done: E(RB3LYP) = -3053.27101216 A.U. after 11 cycles NFock= 11 Conv=0.98D-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 -0.003663536 -0.004486596 0.003116690 2 6 -0.000720817 -0.003293629 -0.000702574 3 6 0.000433812 0.002122191 -0.000347750 4 6 0.000247091 0.000276688 0.000512926 5 6 0.000052281 0.000506668 0.001224155 6 6 0.000040057 0.000165922 -0.000320269 7 6 0.002048605 0.000358546 -0.001651583 8 1 -0.000376260 -0.000120659 -0.000388834 9 1 -0.000161275 -0.000163776 -0.000188028 10 1 -0.000032842 0.000187130 0.000284702 11 35 -0.000333940 0.000432735 0.001537377 12 7 0.000195374 0.001369774 -0.004331106 13 6 -0.000683549 -0.010063280 -0.000951494 14 6 0.001568324 0.002916298 0.002034492 15 1 -0.000088467 0.000039210 0.000000014 16 1 0.001276323 -0.000429473 -0.000139707 17 1 -0.000500687 0.000474948 0.000405701 18 8 0.004720185 0.008501533 0.001576815 19 1 -0.000314659 -0.000605542 -0.000879881 20 1 -0.000277684 0.000863495 0.000933993 21 1 -0.003319062 -0.000725360 -0.001847111 22 1 -0.000109275 0.001673177 0.000121471 ------------------------------------------------------------------- Cartesian Forces: Max 0.010063280 RMS 0.002239849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014246262 RMS 0.003982040 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 14 DE= -3.08D-03 DEPred=-4.66D-03 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 1.7838D-01 1.4669D+00 Trust test= 6.60D-01 RLast= 4.89D-01 DXMaxT set to 1.78D-01 ITU= 1 -1 0 -1 0 0 1 1 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00383 0.00647 0.00783 0.01614 0.01693 Eigenvalues --- 0.01936 0.02156 0.02163 0.02191 0.02222 Eigenvalues --- 0.02231 0.02246 0.02614 0.02904 0.04360 Eigenvalues --- 0.06864 0.07152 0.07256 0.07574 0.15165 Eigenvalues --- 0.15690 0.15968 0.15974 0.15997 0.16005 Eigenvalues --- 0.16044 0.16114 0.16432 0.16921 0.17438 Eigenvalues --- 0.21904 0.22102 0.23058 0.23733 0.23857 Eigenvalues --- 0.25165 0.26018 0.30448 0.31312 0.33237 Eigenvalues --- 0.34281 0.34451 0.34690 0.34864 0.34993 Eigenvalues --- 0.35318 0.35609 0.35703 0.35864 0.40459 Eigenvalues --- 0.42321 0.42612 0.45479 0.46341 0.46498 Eigenvalues --- 0.47653 0.48423 0.51157 0.96131 2.77694 RFO step: Lambda=-2.03918496D-03 EMin= 3.82659189D-03 Quartic linear search produced a step of -0.00158. Iteration 1 RMS(Cart)= 0.07812676 RMS(Int)= 0.00306113 Iteration 2 RMS(Cart)= 0.00712640 RMS(Int)= 0.00013923 Iteration 3 RMS(Cart)= 0.00003734 RMS(Int)= 0.00013866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84945 -0.00130 -0.00002 0.00347 0.00345 2.85290 R2 2.06054 -0.00013 -0.00000 -0.00074 -0.00074 2.05980 R3 2.05341 -0.00085 0.00002 -0.00242 -0.00240 2.05101 R4 2.07267 -0.00147 -0.00001 -0.00079 -0.00080 2.07187 R5 2.66475 0.00827 -0.00001 -0.00026 -0.00025 2.66450 R6 2.64346 -0.00181 -0.00002 -0.00262 -0.00262 2.64084 R7 2.64371 0.00451 0.00004 -0.00484 -0.00479 2.63891 R8 2.66581 0.00624 -0.00000 -0.00157 -0.00157 2.66423 R9 2.61411 -0.00004 -0.00000 0.00197 0.00196 2.61606 R10 3.64045 0.00044 0.00002 -0.00334 -0.00331 3.63713 R11 2.62479 -0.00179 0.00001 0.00046 0.00046 2.62525 R12 2.04260 0.00030 0.00000 0.00032 0.00032 2.04292 R13 2.62358 -0.00138 -0.00001 0.00217 0.00215 2.62573 R14 2.04616 0.00002 -0.00000 0.00009 0.00009 2.04625 R15 2.04617 0.00052 0.00001 0.00029 0.00030 2.04647 R16 2.59954 0.00000 -0.00000 -0.00315 -0.00315 2.59640 R17 1.91080 -0.00036 0.00001 -0.00145 -0.00144 1.90936 R18 2.86030 0.00037 0.00001 -0.00160 -0.00158 2.85871 R19 2.30821 0.00212 0.00000 0.00508 0.00509 2.31330 R20 2.05454 0.00001 0.00000 -0.00022 -0.00022 2.05432 R21 2.06507 0.00066 0.00000 0.00045 0.00046 2.06552 R22 2.06186 -0.00053 -0.00001 0.00057 0.00056 2.06242 A1 1.93474 -0.00281 -0.00004 0.00010 0.00005 1.93479 A2 1.93340 0.00402 0.00006 -0.00015 -0.00009 1.93330 A3 1.92222 0.00032 0.00001 0.00020 0.00021 1.92243 A4 1.92680 -0.00193 -0.00004 -0.00399 -0.00404 1.92276 A5 1.87664 0.00099 0.00001 0.00686 0.00687 1.88351 A6 1.86805 -0.00061 0.00000 -0.00291 -0.00291 1.86514 A7 2.11250 0.01372 0.00004 -0.00502 -0.00507 2.10744 A8 2.10389 -0.01314 -0.00007 0.00900 0.00884 2.11273 A9 2.06404 -0.00069 0.00003 -0.00247 -0.00248 2.06157 A10 2.07409 -0.00492 -0.00004 0.00806 0.00804 2.08213 A11 2.12835 0.01425 0.00002 -0.02081 -0.02083 2.10752 A12 2.07902 -0.00941 0.00002 0.01332 0.01331 2.09233 A13 2.13374 0.00281 0.00002 -0.00536 -0.00536 2.12839 A14 2.08368 0.00141 0.00003 -0.00040 -0.00040 2.08328 A15 2.06567 -0.00420 -0.00005 0.00593 0.00585 2.07152 A16 2.07437 -0.00030 -0.00000 -0.00094 -0.00094 2.07343 A17 2.09906 0.00020 -0.00000 0.00118 0.00119 2.10025 A18 2.10970 0.00010 0.00000 -0.00025 -0.00025 2.10946 A19 2.09188 -0.00008 -0.00002 0.00397 0.00395 2.09583 A20 2.08766 0.00029 0.00001 -0.00211 -0.00210 2.08557 A21 2.10350 -0.00022 0.00000 -0.00183 -0.00183 2.10167 A22 2.12691 0.00313 0.00001 -0.00324 -0.00322 2.12370 A23 2.06951 -0.00173 -0.00002 0.00333 0.00331 2.07281 A24 2.08637 -0.00141 0.00001 -0.00000 -0.00000 2.08636 A25 2.21723 0.01358 0.00010 -0.04545 -0.04610 2.17113 A26 2.02059 -0.00563 -0.00003 0.01748 0.01666 2.03725 A27 2.02405 -0.00843 -0.00006 0.01469 0.01386 2.03791 A28 1.99295 -0.00282 -0.00001 0.00427 0.00417 1.99712 A29 2.14894 0.00528 0.00001 -0.00940 -0.00948 2.13946 A30 2.13984 -0.00218 -0.00000 0.00640 0.00631 2.14615 A31 1.90159 -0.00019 -0.00001 0.00157 0.00156 1.90315 A32 1.90606 0.00194 0.00003 0.00242 0.00245 1.90851 A33 1.95662 -0.00121 -0.00003 -0.00152 -0.00155 1.95507 A34 1.89432 -0.00040 -0.00000 0.00103 0.00102 1.89534 A35 1.91646 0.00038 0.00000 -0.00035 -0.00035 1.91612 A36 1.88779 -0.00048 0.00000 -0.00308 -0.00308 1.88472 D1 2.96964 -0.00133 0.00003 -0.00110 -0.00106 2.96858 D2 -0.09093 0.00036 0.00005 -0.02314 -0.02310 -0.11403 D3 -1.16826 -0.00294 -0.00001 -0.00624 -0.00625 -1.17450 D4 2.05435 -0.00125 0.00001 -0.02828 -0.02828 2.02607 D5 0.89495 -0.00100 0.00004 -0.00981 -0.00977 0.88519 D6 -2.16563 0.00069 0.00006 -0.03185 -0.03180 -2.19743 D7 -3.01047 0.00368 0.00005 -0.01930 -0.01914 -3.02961 D8 0.06749 0.00180 0.00005 -0.00842 -0.00836 0.05913 D9 0.05191 0.00145 0.00003 0.00277 0.00278 0.05470 D10 3.12987 -0.00044 0.00003 0.01365 0.01356 -3.13975 D11 3.02676 -0.00164 -0.00002 0.01994 0.01998 3.04674 D12 -0.08435 -0.00107 -0.00001 0.01653 0.01656 -0.06779 D13 -0.03603 -0.00068 0.00000 -0.00136 -0.00136 -0.03739 D14 3.13605 -0.00011 0.00001 -0.00477 -0.00477 3.13128 D15 -0.02674 -0.00154 -0.00005 -0.00496 -0.00498 -0.03171 D16 3.09992 -0.00045 0.00000 0.00831 0.00832 3.10824 D17 -3.10652 -0.00059 -0.00005 -0.01427 -0.01440 -3.12092 D18 0.02013 0.00050 0.00001 -0.00100 -0.00110 0.01903 D19 0.86064 0.01033 -0.00032 0.13704 0.13673 0.99737 D20 -2.51177 0.00638 -0.00026 0.06907 0.06886 -2.44291 D21 -2.34476 0.00860 -0.00033 0.14776 0.14738 -2.19738 D22 0.56601 0.00465 -0.00027 0.07979 0.07951 0.64552 D23 -0.01660 0.00063 0.00004 0.00575 0.00575 -0.01085 D24 3.13526 0.00073 0.00004 0.00627 0.00629 3.14155 D25 3.13978 -0.00049 -0.00001 -0.00734 -0.00741 3.13237 D26 0.00846 -0.00040 -0.00002 -0.00682 -0.00687 0.00158 D27 0.03354 0.00040 -0.00000 -0.00435 -0.00437 0.02917 D28 -3.12589 -0.00017 -0.00002 -0.00305 -0.00306 -3.12895 D29 -3.11839 0.00031 0.00000 -0.00486 -0.00490 -3.12329 D30 0.00537 -0.00026 -0.00001 -0.00357 -0.00359 0.00178 D31 -0.00719 -0.00035 -0.00002 0.00237 0.00238 -0.00481 D32 3.10363 -0.00093 -0.00002 0.00586 0.00587 3.10951 D33 -3.13078 0.00021 -0.00000 0.00107 0.00106 -3.12972 D34 -0.01996 -0.00036 -0.00001 0.00456 0.00455 -0.01540 D35 -3.09822 -0.00220 -0.00008 -0.08367 -0.08359 3.10137 D36 -0.01328 0.00293 0.00019 -0.05875 -0.05856 -0.07184 D37 0.27459 0.00143 -0.00014 -0.01588 -0.01602 0.25857 D38 -2.92365 0.00656 0.00012 0.00904 0.00901 -2.91464 D39 2.86906 0.00238 0.00012 0.01603 0.01620 2.88525 D40 -1.34768 0.00290 0.00013 0.01959 0.01977 -1.32791 D41 0.74418 0.00283 0.00014 0.01638 0.01657 0.76075 D42 -0.21622 -0.00300 -0.00014 -0.00817 -0.00836 -0.22458 D43 1.85023 -0.00247 -0.00013 -0.00461 -0.00479 1.84544 D44 -2.34109 -0.00255 -0.00013 -0.00782 -0.00799 -2.34908 Item Value Threshold Converged? Maximum Force 0.014246 0.000450 NO RMS Force 0.003982 0.000300 NO Maximum Displacement 0.316107 0.001800 NO RMS Displacement 0.078694 0.001200 NO Predicted change in Energy=-1.093854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166858 -0.448008 -0.019618 2 6 0 -0.079909 -0.123947 1.452316 3 6 0 1.167821 -0.074993 2.107185 4 6 0 1.206128 0.093612 3.492893 5 6 0 0.053863 0.251814 4.243699 6 6 0 -1.173628 0.254920 3.593168 7 6 0 -1.233447 0.066457 2.217834 8 1 0 -2.196825 0.040613 1.723866 9 1 0 -2.081309 0.389667 4.168043 10 1 0 0.113858 0.380440 5.315407 11 35 0 2.905974 0.105219 4.395563 12 7 0 2.366874 -0.257419 1.388383 13 6 0 2.751874 0.507681 0.314070 14 6 0 4.107492 0.150594 -0.254480 15 1 0 4.213984 0.611025 -1.233485 16 1 0 4.889658 0.541387 0.401421 17 1 0 4.245104 -0.928934 -0.336997 18 8 0 2.038993 1.381478 -0.162178 19 1 0 3.086559 -0.806638 1.837050 20 1 0 -1.201398 -0.614293 -0.319904 21 1 0 0.272613 0.345859 -0.615116 22 1 0 0.399050 -1.360985 -0.239366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509691 0.000000 3 C 2.538464 1.409993 0.000000 4 C 3.810010 2.421812 1.396453 0.000000 5 C 4.326008 2.819736 2.431542 1.384359 0.000000 6 C 3.815746 2.433723 2.792736 2.387323 1.389221 7 C 2.531498 1.397470 2.407975 2.752823 2.407417 8 H 2.720158 2.140597 3.388384 3.835668 3.385227 9 H 4.680100 3.412415 3.875551 3.369083 2.140955 10 H 5.406258 3.900695 3.407484 2.144034 1.081065 11 Br 5.407604 4.198895 2.879293 1.924689 2.859911 12 N 2.904925 2.451254 1.409852 2.428891 3.709739 13 C 3.089286 3.116657 2.462517 3.558890 4.773543 14 C 4.322448 4.530216 3.777568 4.739617 6.056052 15 H 4.667633 5.117736 4.572723 5.626149 6.887320 16 H 5.169578 5.122855 4.140244 4.829709 6.183192 17 H 4.449430 4.749251 4.021556 4.994901 6.320082 18 O 2.869342 3.059843 2.833770 3.963811 4.962724 19 H 3.763052 3.261994 2.071191 2.662384 4.013667 20 H 1.089998 2.153820 3.434357 4.564507 4.811683 21 H 1.085347 2.149248 2.896452 4.220286 4.864646 22 H 1.096388 2.149757 2.784077 4.086194 4.776834 6 7 8 9 10 6 C 0.000000 7 C 1.389475 0.000000 8 H 2.141763 1.082945 0.000000 9 H 1.082831 2.150965 2.471676 0.000000 10 H 2.153946 3.392459 4.284146 2.476952 0.000000 11 Br 4.160457 4.677480 5.760269 5.000567 2.952587 12 N 4.202228 3.708800 4.585709 5.285032 4.572140 13 C 5.121127 4.438669 5.166750 6.182774 5.655855 14 C 6.534946 5.886005 6.608356 7.610331 6.857521 15 H 7.242220 6.471681 7.083062 8.297965 7.729954 16 H 6.858043 6.404478 7.226194 7.924951 6.854300 17 H 6.797821 6.126377 6.832689 7.877665 7.122593 18 O 5.068795 4.254715 4.826721 6.058992 5.891703 19 H 4.728641 4.423771 5.352084 5.794095 4.727057 20 H 4.008545 2.627653 2.365750 4.682291 5.871637 21 H 4.450791 3.220542 3.414988 5.331180 5.932749 22 H 4.446659 3.277265 3.543632 5.351843 5.828327 11 12 13 14 15 11 Br 0.000000 12 N 3.076567 0.000000 13 C 4.104182 1.373955 0.000000 14 C 4.802979 2.428009 1.512766 0.000000 15 H 5.801112 3.322680 2.131518 1.087100 0.000000 16 H 4.480894 2.824292 2.139834 1.093028 1.770396 17 H 5.025919 2.637351 2.171978 1.091388 1.782171 18 O 4.811808 2.279853 1.224146 2.408793 2.543990 19 H 2.722146 1.010391 2.039342 2.516565 3.564974 20 H 6.294747 3.972175 4.158017 5.364107 5.626935 21 H 5.665633 2.960386 2.652604 3.856745 3.998386 22 H 5.469642 2.782042 3.055157 4.004703 4.408040 16 17 18 19 20 16 H 0.000000 17 H 1.767076 0.000000 18 O 3.024846 3.199296 0.000000 19 H 2.670087 2.466508 3.143590 0.000000 20 H 6.241544 5.455610 3.808952 4.803751 0.000000 21 H 4.731668 4.181283 2.097083 3.906362 1.783747 22 H 4.918861 3.871477 3.196322 3.441150 1.767899 21 22 21 H 0.000000 22 H 1.752281 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 2.509497 1.703534 -0.575636 2 6 0 1.043477 1.673721 -0.216383 3 6 0 0.329653 0.457869 -0.200938 4 6 0 -1.051706 0.478995 0.002734 5 6 0 -1.741032 1.658269 0.227666 6 6 0 -1.031252 2.851945 0.263508 7 6 0 0.340315 2.853619 0.041155 8 1 0 0.880114 3.792441 0.041479 9 1 0 -1.557473 3.779683 0.450370 10 1 0 -2.810909 1.644375 0.382176 11 35 0 -2.036032 -1.174605 -0.030965 12 7 0 0.984135 -0.765546 -0.451121 13 6 0 2.056764 -1.233403 0.268829 14 6 0 2.549257 -2.598526 -0.158196 15 1 0 3.532883 -2.771076 0.271330 16 1 0 1.865614 -3.364068 0.217686 17 1 0 2.598383 -2.694476 -1.244248 18 8 0 2.588697 -0.581502 1.157990 19 1 0 0.487382 -1.439191 -1.017098 20 1 0 2.855942 2.728557 -0.707539 21 1 0 3.102068 1.203064 0.183553 22 1 0 2.678753 1.166585 -1.516436 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8087945 0.6091153 0.3664892 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 971.9874394970 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= 1.33D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.74D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999833 -0.000199 0.003615 0.017899 Ang= -2.09 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= 10289712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1579 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1094 764. Error on total polarization charges = 0.01836 SCF Done: E(RB3LYP) = -3053.27260234 A.U. after 13 cycles NFock= 13 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 -0.002735377 -0.004744883 0.004647417 2 6 -0.000267119 -0.001955121 -0.000142644 3 6 -0.001772616 -0.000804526 -0.000578348 4 6 -0.000352208 0.000767377 0.000208069 5 6 -0.000157162 0.000226327 0.001184159 6 6 0.000176229 0.000003591 -0.000174047 7 6 0.001451937 -0.000154601 -0.001476624 8 1 -0.000349914 -0.000173568 -0.000299904 9 1 -0.000189737 -0.000036923 -0.000199708 10 1 -0.000040983 0.000091402 0.000177337 11 35 -0.000306465 0.000258573 0.001558160 12 7 0.000680938 0.003318199 -0.004503401 13 6 0.000372637 -0.005437565 -0.001171453 14 6 0.000845883 0.001790658 0.001121503 15 1 0.000027051 -0.000009882 -0.000189677 16 1 0.000656528 -0.000162744 -0.000101766 17 1 -0.000571661 0.000483305 0.000309356 18 8 0.005671564 0.003962728 0.001572819 19 1 0.000247361 -0.000467500 -0.000557416 20 1 -0.000236318 0.000719645 0.000570336 21 1 -0.002439148 0.001045360 -0.002192686 22 1 -0.000711420 0.001280146 0.000238518 ------------------------------------------------------------------- Cartesian Forces: Max 0.005671564 RMS 0.001759172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013745711 RMS 0.003479363 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 13 14 15 DE= -1.59D-03 DEPred=-1.09D-03 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 3.0000D-01 8.0261D-01 Trust test= 1.45D+00 RLast= 2.68D-01 DXMaxT set to 3.00D-01 ITU= 1 1 -1 0 -1 0 0 1 1 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00385 0.00563 0.00653 0.01610 0.01748 Eigenvalues --- 0.01802 0.02134 0.02160 0.02191 0.02225 Eigenvalues --- 0.02229 0.02246 0.02572 0.03022 0.04670 Eigenvalues --- 0.06627 0.07134 0.07286 0.07497 0.14870 Eigenvalues --- 0.15727 0.15925 0.15977 0.15999 0.16004 Eigenvalues --- 0.16020 0.16071 0.16546 0.16883 0.17426 Eigenvalues --- 0.22031 0.22669 0.23315 0.23604 0.24218 Eigenvalues --- 0.25528 0.26559 0.31223 0.31920 0.33305 Eigenvalues --- 0.34473 0.34619 0.34803 0.34945 0.35060 Eigenvalues --- 0.35344 0.35625 0.35788 0.35864 0.40413 Eigenvalues --- 0.42025 0.43565 0.45559 0.46363 0.47006 Eigenvalues --- 0.47682 0.49542 0.50429 0.94007 1.99972 RFO step: Lambda=-1.21428788D-03 EMin= 3.85251434D-03 Quartic linear search produced a step of 0.84950. Iteration 1 RMS(Cart)= 0.06861802 RMS(Int)= 0.00146826 Iteration 2 RMS(Cart)= 0.00443192 RMS(Int)= 0.00020177 Iteration 3 RMS(Cart)= 0.00001170 RMS(Int)= 0.00020171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85290 -0.00247 0.00293 -0.00630 -0.00337 2.84954 R2 2.05980 -0.00004 -0.00063 -0.00106 -0.00169 2.05811 R3 2.05101 0.00098 -0.00204 0.00646 0.00442 2.05543 R4 2.07187 -0.00148 -0.00068 -0.00470 -0.00538 2.06649 R5 2.66450 0.00622 -0.00021 0.00024 0.00006 2.66456 R6 2.64084 -0.00145 -0.00223 -0.00446 -0.00666 2.63417 R7 2.63891 0.00431 -0.00407 0.00491 0.00085 2.63976 R8 2.66423 0.00809 -0.00133 0.01544 0.01411 2.67834 R9 2.61606 0.00023 0.00166 0.00420 0.00583 2.62189 R10 3.63713 0.00046 -0.00281 0.00221 -0.00061 3.63653 R11 2.62525 -0.00182 0.00039 -0.00308 -0.00273 2.62252 R12 2.04292 0.00019 0.00027 0.00032 0.00059 2.04351 R13 2.62573 -0.00147 0.00182 -0.00022 0.00160 2.62733 R14 2.04625 0.00005 0.00008 0.00030 0.00038 2.04663 R15 2.04647 0.00045 0.00025 0.00081 0.00107 2.04753 R16 2.59640 0.00110 -0.00267 -0.00311 -0.00578 2.59062 R17 1.90936 0.00018 -0.00122 0.00043 -0.00079 1.90857 R18 2.85871 -0.00006 -0.00135 -0.00256 -0.00391 2.85481 R19 2.31330 -0.00109 0.00432 0.00234 0.00666 2.31996 R20 2.05432 0.00017 -0.00019 0.00028 0.00009 2.05441 R21 2.06552 0.00035 0.00039 0.00015 0.00054 2.06607 R22 2.06242 -0.00057 0.00048 -0.00022 0.00026 2.06268 A1 1.93479 -0.00214 0.00004 -0.01381 -0.01380 1.92100 A2 1.93330 0.00286 -0.00008 0.00723 0.00705 1.94036 A3 1.92243 0.00040 0.00018 0.01017 0.01031 1.93274 A4 1.92276 -0.00168 -0.00343 -0.01654 -0.02005 1.90271 A5 1.88351 0.00055 0.00583 0.00592 0.01178 1.89530 A6 1.86514 0.00005 -0.00247 0.00786 0.00527 1.87041 A7 2.10744 0.01099 -0.00431 0.01654 0.01197 2.11940 A8 2.11273 -0.01140 0.00751 -0.01904 -0.01181 2.10092 A9 2.06157 0.00033 -0.00210 0.00326 0.00104 2.06260 A10 2.08213 -0.00518 0.00683 -0.00644 0.00042 2.08255 A11 2.10752 0.01251 -0.01770 0.00697 -0.01081 2.09671 A12 2.09233 -0.00740 0.01131 -0.00033 0.01091 2.10324 A13 2.12839 0.00273 -0.00455 0.00328 -0.00128 2.12710 A14 2.08328 0.00143 -0.00034 0.01121 0.01084 2.09412 A15 2.07152 -0.00417 0.00497 -0.01451 -0.00956 2.06196 A16 2.07343 -0.00015 -0.00080 -0.00100 -0.00184 2.07159 A17 2.10025 0.00013 0.00101 0.00067 0.00169 2.10194 A18 2.10946 0.00002 -0.00021 0.00036 0.00017 2.10962 A19 2.09583 -0.00032 0.00335 -0.00177 0.00157 2.09740 A20 2.08557 0.00043 -0.00178 0.00310 0.00132 2.08689 A21 2.10167 -0.00012 -0.00156 -0.00130 -0.00285 2.09882 A22 2.12370 0.00253 -0.00273 0.00337 0.00067 2.12437 A23 2.07281 -0.00139 0.00281 -0.00079 0.00198 2.07480 A24 2.08636 -0.00115 -0.00000 -0.00247 -0.00251 2.08385 A25 2.17113 0.01375 -0.03916 0.02579 -0.01439 2.15673 A26 2.03725 -0.00547 0.01416 -0.00601 0.00705 2.04430 A27 2.03791 -0.00857 0.01177 -0.01697 -0.00622 2.03169 A28 1.99712 -0.00217 0.00355 -0.00175 0.00151 1.99863 A29 2.13946 0.00536 -0.00806 0.00993 0.00158 2.14104 A30 2.14615 -0.00309 0.00536 -0.00772 -0.00264 2.14350 A31 1.90315 0.00012 0.00133 0.00241 0.00373 1.90688 A32 1.90851 0.00106 0.00208 0.00085 0.00292 1.91143 A33 1.95507 -0.00109 -0.00131 -0.00298 -0.00429 1.95078 A34 1.89534 -0.00023 0.00087 0.00335 0.00419 1.89954 A35 1.91612 0.00024 -0.00029 -0.00182 -0.00212 1.91400 A36 1.88472 -0.00007 -0.00262 -0.00164 -0.00426 1.88045 D1 2.96858 -0.00100 -0.00090 -0.00388 -0.00483 2.96375 D2 -0.11403 0.00040 -0.01962 -0.01942 -0.03908 -0.15312 D3 -1.17450 -0.00265 -0.00531 -0.02955 -0.03487 -1.20937 D4 2.02607 -0.00125 -0.02403 -0.04509 -0.06912 1.95695 D5 0.88519 -0.00057 -0.00830 -0.00902 -0.01727 0.86792 D6 -2.19743 0.00082 -0.02702 -0.02456 -0.05152 -2.24895 D7 -3.02961 0.00275 -0.01626 -0.02940 -0.04576 -3.07537 D8 0.05913 0.00117 -0.00710 -0.02507 -0.03241 0.02672 D9 0.05470 0.00099 0.00237 -0.01506 -0.01267 0.04203 D10 -3.13975 -0.00059 0.01152 -0.01073 0.00068 -3.13907 D11 3.04674 -0.00144 0.01697 0.02674 0.04352 3.09026 D12 -0.06779 -0.00097 0.01407 0.02227 0.03619 -0.03160 D13 -0.03739 -0.00044 -0.00115 0.01113 0.00998 -0.02740 D14 3.13128 0.00002 -0.00405 0.00666 0.00265 3.13393 D15 -0.03171 -0.00109 -0.00423 0.00881 0.00457 -0.02715 D16 3.10824 -0.00051 0.00707 0.00312 0.01023 3.11847 D17 -3.12092 -0.00013 -0.01223 0.00430 -0.00816 -3.12908 D18 0.01903 0.00044 -0.00094 -0.00139 -0.00249 0.01654 D19 0.99737 0.00789 0.11615 -0.00519 0.11101 1.10838 D20 -2.44291 0.00504 0.05850 0.00258 0.06106 -2.38185 D21 -2.19738 0.00637 0.12520 -0.00103 0.12419 -2.07319 D22 0.64552 0.00352 0.06754 0.00675 0.07424 0.71976 D23 -0.01085 0.00046 0.00488 0.00191 0.00676 -0.00410 D24 3.14155 0.00046 0.00534 -0.00122 0.00412 -3.13752 D25 3.13237 -0.00012 -0.00630 0.00754 0.00117 3.13354 D26 0.00158 -0.00012 -0.00584 0.00441 -0.00147 0.00012 D27 0.02917 0.00035 -0.00371 -0.00591 -0.00960 0.01957 D28 -3.12895 -0.00013 -0.00260 -0.00344 -0.00604 -3.13499 D29 -3.12329 0.00034 -0.00416 -0.00276 -0.00694 -3.13023 D30 0.00178 -0.00013 -0.00305 -0.00030 -0.00338 -0.00160 D31 -0.00481 -0.00035 0.00202 -0.00083 0.00119 -0.00362 D32 3.10951 -0.00082 0.00499 0.00370 0.00863 3.11813 D33 -3.12972 0.00012 0.00090 -0.00336 -0.00244 -3.13216 D34 -0.01540 -0.00035 0.00387 0.00117 0.00500 -0.01040 D35 3.10137 -0.00103 -0.07101 -0.04562 -0.11641 2.98496 D36 -0.07184 0.00211 -0.04975 -0.02997 -0.07957 -0.15141 D37 0.25857 0.00133 -0.01361 -0.05510 -0.06887 0.18970 D38 -2.91464 0.00447 0.00765 -0.03945 -0.03202 -2.94667 D39 2.88525 0.00139 0.01376 -0.01360 0.00017 2.88543 D40 -1.32791 0.00181 0.01680 -0.00762 0.00920 -1.31870 D41 0.76075 0.00173 0.01408 -0.01100 0.00310 0.76385 D42 -0.22458 -0.00193 -0.00711 -0.02967 -0.03681 -0.26140 D43 1.84544 -0.00152 -0.00407 -0.02370 -0.02778 1.81766 D44 -2.34908 -0.00160 -0.00679 -0.02708 -0.03389 -2.38297 Item Value Threshold Converged? Maximum Force 0.013746 0.000450 NO RMS Force 0.003479 0.000300 NO Maximum Displacement 0.233851 0.001800 NO RMS Displacement 0.069556 0.001200 NO Predicted change in Energy=-1.223225D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224268 -0.477092 -0.023731 2 6 0 -0.096773 -0.167264 1.446488 3 6 0 1.161161 -0.120802 2.081791 4 6 0 1.223516 0.091342 3.461081 5 6 0 0.081908 0.290132 4.224112 6 6 0 -1.152825 0.281267 3.590647 7 6 0 -1.234196 0.053127 2.221587 8 1 0 -2.206226 0.027161 1.743597 9 1 0 -2.052746 0.441136 4.171628 10 1 0 0.157534 0.456027 5.290009 11 35 0 2.928154 0.120195 4.353585 12 7 0 2.344956 -0.335831 1.332670 13 6 0 2.759750 0.487037 0.317688 14 6 0 4.148338 0.193150 -0.199672 15 1 0 4.292002 0.701565 -1.149811 16 1 0 4.889761 0.562471 0.513933 17 1 0 4.314460 -0.878060 -0.327485 18 8 0 2.060965 1.392064 -0.129300 19 1 0 3.049457 -0.930386 1.745259 20 1 0 -1.269403 -0.642720 -0.281430 21 1 0 0.166185 0.335805 -0.631848 22 1 0 0.344764 -1.374771 -0.281041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507910 0.000000 3 C 2.545501 1.410024 0.000000 4 C 3.816164 2.422524 1.396901 0.000000 5 C 4.327418 2.820697 2.433762 1.387445 0.000000 6 C 3.808025 2.431839 2.791565 2.387437 1.387776 7 C 2.518440 1.393944 2.405729 2.752844 2.407988 8 H 2.702938 2.139127 3.387560 3.836274 3.384918 9 H 4.667710 3.409159 3.874583 3.370627 2.140632 10 H 5.408540 3.902026 3.410669 2.148090 1.081376 11 Br 5.427284 4.205238 2.888147 1.924367 2.854253 12 N 2.908727 2.450186 1.417318 2.443407 3.724736 13 C 3.154437 3.140386 2.457033 3.521010 4.740228 14 C 4.427173 4.567353 3.771852 4.686797 6.009587 15 H 4.801456 5.172715 4.574025 5.572100 6.839095 16 H 5.246243 5.125202 4.102133 4.727472 6.079067 17 H 4.566518 4.807410 4.039968 4.984667 6.324255 18 O 2.954180 3.093614 2.826187 3.909480 4.907455 19 H 3.748610 3.251213 2.081908 2.705926 4.054716 20 H 1.089105 2.141686 3.429993 4.556301 4.795431 21 H 1.087687 2.154463 2.926141 4.234357 4.856907 22 H 1.093542 2.153460 2.796769 4.114021 4.810136 6 7 8 9 10 6 C 0.000000 7 C 1.390321 0.000000 8 H 2.141452 1.083509 0.000000 9 H 1.083031 2.150171 2.467847 0.000000 10 H 2.153001 3.393295 4.283494 2.477162 0.000000 11 Br 4.154806 4.677080 5.760430 4.994545 2.943809 12 N 4.208770 3.708341 4.584090 5.291800 4.590467 13 C 5.105178 4.445753 5.187063 6.165637 5.612171 14 C 6.517409 5.903709 6.647130 7.590996 6.792071 15 H 7.231509 6.505818 7.145180 8.285009 7.656722 16 H 6.786611 6.377959 7.221611 7.848048 6.724299 17 H 6.825467 6.176768 6.901315 7.907187 7.114496 18 O 5.039873 4.263509 4.855886 6.027011 5.819632 19 H 4.746866 4.420845 5.342200 5.813847 4.780231 20 H 3.982501 2.598179 2.329616 4.649526 5.855281 21 H 4.424051 3.191092 3.371400 5.292272 5.923083 22 H 4.469363 3.285599 3.545719 5.373252 5.867152 11 12 13 14 15 11 Br 0.000000 12 N 3.110306 0.000000 13 C 4.056032 1.370896 0.000000 14 C 4.714480 2.424888 1.510698 0.000000 15 H 5.699600 3.321128 2.132457 1.087147 0.000000 16 H 4.334332 2.820161 2.140362 1.093315 1.773332 17 H 4.983048 2.632313 2.167224 1.091523 1.780994 18 O 4.739823 2.281146 1.227669 2.408209 2.548677 19 H 2.814569 1.009973 2.032480 2.500526 3.548044 20 H 6.299594 3.970276 4.227218 5.482453 5.787090 21 H 5.703464 3.009563 2.766056 4.008075 4.174258 22 H 5.512585 2.772044 3.107565 4.114872 4.543855 16 17 18 19 20 16 H 0.000000 17 H 1.764677 0.000000 18 O 3.017293 3.204836 0.000000 19 H 2.670487 2.428834 3.144019 0.000000 20 H 6.326167 5.589010 3.905745 4.779411 0.000000 21 H 4.865836 4.332930 2.226753 3.945521 1.772349 22 H 5.004187 4.000920 3.259409 3.408626 1.772409 21 22 21 H 0.000000 22 H 1.755285 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 2.579017 1.666190 -0.571430 2 6 0 1.108067 1.656900 -0.239749 3 6 0 0.361763 0.460573 -0.239991 4 6 0 -1.014174 0.512606 -0.004568 5 6 0 -1.667186 1.707394 0.262003 6 6 0 -0.924262 2.878990 0.298745 7 6 0 0.442979 2.847569 0.048431 8 1 0 1.006945 3.772678 0.058789 9 1 0 -1.418557 3.818831 0.511648 10 1 0 -2.732957 1.720215 0.444603 11 35 0 -2.057469 -1.104051 -0.038353 12 7 0 0.996845 -0.774142 -0.524488 13 6 0 1.982027 -1.317997 0.258451 14 6 0 2.366539 -2.731734 -0.109933 15 1 0 3.307132 -2.984843 0.372881 16 1 0 1.594038 -3.422799 0.237932 17 1 0 2.462768 -2.856746 -1.189995 18 8 0 2.504120 -0.706890 1.186427 19 1 0 0.513103 -1.409037 -1.143315 20 1 0 2.928199 2.690623 -0.692909 21 1 0 3.161130 1.183699 0.210496 22 1 0 2.770134 1.120324 -1.499513 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7978093 0.6189457 0.3692603 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 971.8429959309 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= 1.38D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.94D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999810 -0.002196 0.002138 0.019247 Ang= -2.23 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= 10546875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1404 1008. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1524 255. Error on total polarization charges = 0.01829 SCF Done: E(RB3LYP) = -3053.27391944 A.U. after 12 cycles NFock= 12 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 -0.001842555 -0.002430913 0.003256927 2 6 0.001148932 0.000398305 -0.000132629 3 6 -0.001112692 -0.002609904 -0.002515494 4 6 -0.001056357 0.000741540 0.000483029 5 6 0.000984664 -0.000395084 -0.000114276 6 6 -0.000661684 -0.000157623 -0.000500268 7 6 -0.000867374 0.000282122 0.000815163 8 1 0.000032568 -0.000099258 -0.000173488 9 1 -0.000020848 0.000040222 -0.000094918 10 1 0.000175744 -0.000051573 -0.000124127 11 35 0.000062316 0.000032607 0.000086784 12 7 -0.001088869 0.003808739 -0.000750783 13 6 -0.000703240 0.001999317 -0.001664678 14 6 0.000641981 -0.000788146 -0.000714879 15 1 0.000102545 0.000030960 -0.000085294 16 1 -0.000125210 0.000283004 -0.000111705 17 1 -0.000132610 0.000229397 0.000000019 18 8 0.005626088 -0.001152949 0.002607598 19 1 0.000035046 -0.000422583 0.000644649 20 1 -0.000463865 -0.000731454 -0.000246427 21 1 -0.000419954 0.000787334 -0.000531844 22 1 -0.000314625 0.000205938 -0.000133359 ------------------------------------------------------------------- Cartesian Forces: Max 0.005626088 RMS 0.001284128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009665194 RMS 0.002111652 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 16 DE= -1.32D-03 DEPred=-1.22D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 5.0454D-01 8.8075D-01 Trust test= 1.08D+00 RLast= 2.94D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 -1 0 -1 0 0 1 1 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00387 0.00538 0.00653 0.01605 0.01745 Eigenvalues --- 0.02078 0.02141 0.02171 0.02200 0.02227 Eigenvalues --- 0.02231 0.02247 0.02568 0.03027 0.04623 Eigenvalues --- 0.06733 0.07164 0.07307 0.07484 0.15228 Eigenvalues --- 0.15702 0.15887 0.15995 0.15999 0.16012 Eigenvalues --- 0.16041 0.16187 0.16542 0.16863 0.17419 Eigenvalues --- 0.22028 0.22815 0.23483 0.23741 0.24238 Eigenvalues --- 0.25503 0.26871 0.31257 0.31673 0.33288 Eigenvalues --- 0.34462 0.34563 0.34756 0.34923 0.35081 Eigenvalues --- 0.35421 0.35626 0.35821 0.35867 0.40076 Eigenvalues --- 0.42902 0.43297 0.45569 0.46429 0.46936 Eigenvalues --- 0.47749 0.49004 0.50564 0.93629 1.61676 RFO step: Lambda=-5.36531720D-04 EMin= 3.86791464D-03 Quartic linear search produced a step of 0.33528. Iteration 1 RMS(Cart)= 0.05200054 RMS(Int)= 0.00179557 Iteration 2 RMS(Cart)= 0.00351384 RMS(Int)= 0.00005433 Iteration 3 RMS(Cart)= 0.00001054 RMS(Int)= 0.00005420 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84954 -0.00158 -0.00113 -0.00523 -0.00636 2.84318 R2 2.05811 0.00061 -0.00057 0.00136 0.00080 2.05891 R3 2.05543 0.00074 0.00148 0.00372 0.00521 2.06064 R4 2.06649 -0.00030 -0.00180 0.00080 -0.00100 2.06549 R5 2.66456 0.00243 0.00002 -0.00377 -0.00375 2.66081 R6 2.63417 0.00104 -0.00223 0.00134 -0.00089 2.63328 R7 2.63976 0.00093 0.00028 -0.00417 -0.00389 2.63587 R8 2.67834 0.00307 0.00473 0.00466 0.00939 2.68773 R9 2.62189 -0.00093 0.00195 0.00022 0.00217 2.62406 R10 3.63653 0.00010 -0.00020 -0.00414 -0.00435 3.63218 R11 2.62252 -0.00034 -0.00092 0.00074 -0.00018 2.62234 R12 2.04351 -0.00012 0.00020 -0.00036 -0.00017 2.04334 R13 2.62733 -0.00120 0.00054 0.00017 0.00072 2.62804 R14 2.04663 -0.00003 0.00013 0.00018 0.00031 2.04694 R15 2.04753 0.00005 0.00036 -0.00011 0.00025 2.04778 R16 2.59062 0.00197 -0.00194 -0.00108 -0.00302 2.58760 R17 1.90857 0.00054 -0.00026 0.00062 0.00035 1.90892 R18 2.85481 0.00081 -0.00131 0.00051 -0.00080 2.85400 R19 2.31996 -0.00500 0.00223 -0.00236 -0.00013 2.31983 R20 2.05441 0.00010 0.00003 -0.00001 0.00002 2.05443 R21 2.06607 -0.00006 0.00018 -0.00017 0.00001 2.06608 R22 2.06268 -0.00024 0.00009 -0.00017 -0.00009 2.06259 A1 1.92100 0.00010 -0.00463 0.01024 0.00561 1.92660 A2 1.94036 0.00021 0.00236 -0.01156 -0.00922 1.93114 A3 1.93274 0.00029 0.00346 -0.00175 0.00168 1.93442 A4 1.90271 -0.00023 -0.00672 0.00617 -0.00057 1.90213 A5 1.89530 -0.00049 0.00395 -0.00418 -0.00024 1.89506 A6 1.87041 0.00009 0.00177 0.00104 0.00276 1.87318 A7 2.11940 0.00433 0.00401 -0.01329 -0.00934 2.11006 A8 2.10092 -0.00470 -0.00396 0.01058 0.00655 2.10748 A9 2.06260 0.00035 0.00035 0.00269 0.00296 2.06556 A10 2.08255 -0.00277 0.00014 0.00317 0.00328 2.08583 A11 2.09671 0.00868 -0.00362 -0.01147 -0.01509 2.08162 A12 2.10324 -0.00595 0.00366 0.00800 0.01166 2.11490 A13 2.12710 0.00193 -0.00043 -0.00317 -0.00365 2.12345 A14 2.09412 -0.00087 0.00364 -0.00165 0.00198 2.09610 A15 2.06196 -0.00106 -0.00321 0.00486 0.00165 2.06361 A16 2.07159 0.00025 -0.00062 0.00113 0.00049 2.07208 A17 2.10194 -0.00032 0.00057 -0.00136 -0.00078 2.10116 A18 2.10962 0.00007 0.00006 0.00023 0.00030 2.10992 A19 2.09740 -0.00060 0.00053 0.00187 0.00239 2.09979 A20 2.08689 0.00039 0.00044 -0.00063 -0.00019 2.08670 A21 2.09882 0.00021 -0.00096 -0.00119 -0.00215 2.09667 A22 2.12437 0.00083 0.00023 -0.00522 -0.00500 2.11937 A23 2.07480 -0.00060 0.00066 0.00278 0.00345 2.07824 A24 2.08385 -0.00024 -0.00084 0.00243 0.00158 2.08543 A25 2.15673 0.00967 -0.00483 -0.01707 -0.02211 2.13462 A26 2.04430 -0.00438 0.00236 0.00782 0.00995 2.05425 A27 2.03169 -0.00524 -0.00208 0.00747 0.00519 2.03688 A28 1.99863 -0.00102 0.00050 0.00669 0.00702 2.00565 A29 2.14104 0.00296 0.00053 -0.00690 -0.00654 2.13450 A30 2.14350 -0.00195 -0.00089 0.00039 -0.00067 2.14283 A31 1.90688 0.00013 0.00125 0.00103 0.00227 1.90916 A32 1.91143 -0.00017 0.00098 -0.00148 -0.00051 1.91092 A33 1.95078 -0.00006 -0.00144 0.00002 -0.00142 1.94937 A34 1.89954 -0.00010 0.00141 -0.00072 0.00068 1.90022 A35 1.91400 -0.00002 -0.00071 0.00079 0.00009 1.91409 A36 1.88045 0.00022 -0.00143 0.00031 -0.00112 1.87933 D1 2.96375 -0.00107 -0.00162 0.01080 0.00916 2.97292 D2 -0.15312 0.00010 -0.01310 0.01227 -0.00083 -0.15395 D3 -1.20937 -0.00115 -0.01169 0.01782 0.00611 -1.20326 D4 1.95695 0.00002 -0.02318 0.01929 -0.00388 1.95306 D5 0.86792 -0.00071 -0.00579 0.01049 0.00470 0.87262 D6 -2.24895 0.00046 -0.01727 0.01196 -0.00529 -2.25424 D7 -3.07537 0.00191 -0.01534 -0.01314 -0.02854 -3.10391 D8 0.02672 0.00075 -0.01087 -0.02169 -0.03261 -0.00589 D9 0.04203 0.00069 -0.00425 -0.01446 -0.01872 0.02330 D10 -3.13907 -0.00047 0.00023 -0.02302 -0.02279 3.12132 D11 3.09026 -0.00141 0.01459 0.00140 0.01594 3.10620 D12 -0.03160 -0.00097 0.01213 0.00209 0.01419 -0.01741 D13 -0.02740 -0.00033 0.00335 0.00304 0.00637 -0.02103 D14 3.13393 0.00010 0.00089 0.00374 0.00462 3.13855 D15 -0.02715 -0.00065 0.00153 0.01825 0.01975 -0.00740 D16 3.11847 -0.00042 0.00343 0.00455 0.00798 3.12646 D17 -3.12908 0.00018 -0.00274 0.02729 0.02452 -3.10456 D18 0.01654 0.00040 -0.00084 0.01359 0.01275 0.02929 D19 1.10838 0.00456 0.03722 0.09195 0.12919 1.23757 D20 -2.38185 0.00351 0.02047 0.08779 0.10823 -2.27362 D21 -2.07319 0.00347 0.04164 0.08317 0.12485 -1.94835 D22 0.71976 0.00241 0.02489 0.07902 0.10388 0.82364 D23 -0.00410 0.00016 0.00226 -0.00964 -0.00737 -0.01146 D24 -3.13752 0.00019 0.00138 -0.00944 -0.00805 3.13762 D25 3.13354 -0.00006 0.00039 0.00380 0.00419 3.13773 D26 0.00012 -0.00003 -0.00049 0.00400 0.00351 0.00362 D27 0.01957 0.00030 -0.00322 -0.00235 -0.00554 0.01403 D28 -3.13499 -0.00003 -0.00202 0.00223 0.00021 -3.13477 D29 -3.13023 0.00027 -0.00233 -0.00255 -0.00486 -3.13509 D30 -0.00160 -0.00007 -0.00113 0.00203 0.00090 -0.00070 D31 -0.00362 -0.00021 0.00040 0.00555 0.00594 0.00232 D32 3.11813 -0.00065 0.00289 0.00485 0.00772 3.12585 D33 -3.13216 0.00012 -0.00082 0.00094 0.00014 -3.13203 D34 -0.01040 -0.00032 0.00168 0.00024 0.00191 -0.00850 D35 2.98496 0.00092 -0.03903 0.01941 -0.01959 2.96537 D36 -0.15141 0.00187 -0.02668 -0.01957 -0.04614 -0.19755 D37 0.18970 0.00184 -0.02309 0.02343 0.00023 0.18993 D38 -2.94667 0.00278 -0.01074 -0.01556 -0.02632 -2.97299 D39 2.88543 0.00045 0.00006 -0.02036 -0.02033 2.86510 D40 -1.31870 0.00030 0.00309 -0.02150 -0.01844 -1.33714 D41 0.76385 0.00042 0.00104 -0.02208 -0.02106 0.74279 D42 -0.26140 -0.00048 -0.01234 0.01866 0.00634 -0.25505 D43 1.81766 -0.00062 -0.00931 0.01752 0.00823 1.82589 D44 -2.38297 -0.00050 -0.01136 0.01694 0.00561 -2.37736 Item Value Threshold Converged? Maximum Force 0.009665 0.000450 NO RMS Force 0.002112 0.000300 NO Maximum Displacement 0.198238 0.001800 NO RMS Displacement 0.052229 0.001200 NO Predicted change in Energy=-3.463090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228208 -0.499468 -0.020189 2 6 0 -0.107489 -0.186230 1.446428 3 6 0 1.152711 -0.126249 2.071621 4 6 0 1.228637 0.121807 3.442126 5 6 0 0.089670 0.321144 4.211030 6 6 0 -1.150030 0.284057 3.588593 7 6 0 -1.242830 0.034642 2.223592 8 1 0 -2.218548 -0.005903 1.753903 9 1 0 -2.047044 0.444125 4.174297 10 1 0 0.172362 0.508327 5.272777 11 35 0 2.938779 0.182513 4.317380 12 7 0 2.323119 -0.373154 1.302151 13 6 0 2.779247 0.509656 0.360038 14 6 0 4.153095 0.202823 -0.187062 15 1 0 4.311617 0.767988 -1.102142 16 1 0 4.910821 0.495097 0.544909 17 1 0 4.278969 -0.862791 -0.386931 18 8 0 2.108593 1.463300 -0.024396 19 1 0 2.993769 -1.034828 1.666621 20 1 0 -1.270598 -0.670232 -0.287263 21 1 0 0.162270 0.321665 -0.622129 22 1 0 0.347559 -1.392739 -0.275596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504545 0.000000 3 C 2.534146 1.408038 0.000000 4 C 3.807362 2.421350 1.394841 0.000000 5 C 4.321766 2.817681 2.430491 1.388594 0.000000 6 C 3.806176 2.428360 2.787862 2.388689 1.387681 7 C 2.519779 1.393473 2.405743 2.756914 2.409885 8 H 2.711542 2.140941 3.388335 3.840507 3.387079 9 H 4.668216 3.405949 3.871047 3.371951 2.140566 10 H 5.402925 3.898933 3.407517 2.148581 1.081288 11 Br 5.413817 4.202153 2.885967 1.922067 2.854461 12 N 2.876423 2.442051 1.422287 2.454052 3.732549 13 C 3.194948 3.161922 2.445303 3.471899 4.701010 14 C 4.440369 4.579545 3.769912 4.661547 5.989042 15 H 4.836019 5.189821 4.566302 5.529257 6.801051 16 H 5.264799 5.143965 4.103694 4.700179 6.059223 17 H 4.536646 4.802079 4.044807 4.993560 6.331917 18 O 3.051740 3.129744 2.798868 3.819778 4.829017 19 H 3.676013 3.222795 2.092614 2.757882 4.092244 20 H 1.089526 2.143074 3.425300 4.558711 4.802895 21 H 1.090442 2.147011 2.904805 4.206573 4.833704 22 H 1.093012 2.151302 2.785982 4.109941 4.809752 6 7 8 9 10 6 C 0.000000 7 C 1.390700 0.000000 8 H 2.142871 1.083641 0.000000 9 H 1.083192 2.149345 2.467842 0.000000 10 H 2.153019 3.394801 4.285249 2.477205 0.000000 11 Br 4.154492 4.678853 5.762373 4.994732 2.944827 12 N 4.209811 3.705583 4.578831 5.292966 4.600939 13 C 5.090548 4.458203 5.214079 6.151906 5.561552 14 C 6.510399 5.912321 6.663989 7.584286 6.763831 15 H 7.215731 6.515380 7.169306 8.269115 7.605291 16 H 6.785459 6.395108 7.248487 7.847734 6.693721 17 H 6.825986 6.173369 6.894575 7.907672 7.125762 18 O 5.006289 4.280952 4.903576 5.994753 5.720229 19 H 4.754419 4.404855 5.313619 5.821128 4.831773 20 H 3.993428 2.608067 2.346551 4.663709 5.863888 21 H 4.410638 3.186663 3.379515 5.282212 5.897870 22 H 4.470613 3.288267 3.553462 5.376778 5.867640 11 12 13 14 15 11 Br 0.000000 12 N 3.127205 0.000000 13 C 3.974044 1.369300 0.000000 14 C 4.665294 2.428645 1.510272 0.000000 15 H 5.621271 3.322191 2.133744 1.087158 0.000000 16 H 4.268278 2.832574 2.139625 1.093322 1.773779 17 H 5.001931 2.630227 2.165811 1.091478 1.781020 18 O 4.602243 2.275590 1.227601 2.407333 2.549178 19 H 2.917442 1.010159 2.034356 2.512360 3.557094 20 H 6.296727 3.940723 4.267597 5.494426 5.821823 21 H 5.668079 2.975718 2.801529 4.016229 4.200797 22 H 5.503751 2.726110 3.152181 4.127440 4.589735 16 17 18 19 20 16 H 0.000000 17 H 1.763923 0.000000 18 O 3.018941 3.201978 0.000000 19 H 2.697034 2.428665 3.143838 0.000000 20 H 6.345112 5.553802 4.004996 4.704829 0.000000 21 H 4.892933 4.290160 2.334265 3.885336 1.774572 22 H 5.006047 3.968530 3.364714 3.301929 1.772170 21 22 21 H 0.000000 22 H 1.758863 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 2.598273 1.656539 -0.554685 2 6 0 1.126611 1.666002 -0.241993 3 6 0 0.376885 0.474239 -0.255517 4 6 0 -0.994547 0.522426 -0.005647 5 6 0 -1.644326 1.719086 0.266354 6 6 0 -0.899446 2.889376 0.301498 7 6 0 0.468221 2.858584 0.051325 8 1 0 1.034397 3.782409 0.067753 9 1 0 -1.391437 3.829630 0.518688 10 1 0 -2.709204 1.733018 0.453500 11 35 0 -2.038634 -1.090866 -0.044517 12 7 0 1.024098 -0.750801 -0.576910 13 6 0 1.914126 -1.352866 0.271825 14 6 0 2.319570 -2.753766 -0.120623 15 1 0 3.213226 -3.038219 0.429267 16 1 0 1.514257 -3.449919 0.128767 17 1 0 2.506891 -2.834060 -1.192905 18 8 0 2.363427 -0.783916 1.262495 19 1 0 0.594320 -1.339556 -1.276252 20 1 0 2.969783 2.675007 -0.663167 21 1 0 3.156603 1.157848 0.238183 22 1 0 2.795064 1.113381 -1.482547 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7884529 0.6324237 0.3742213 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 973.4545571825 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= 1.45D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.67D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999974 -0.002739 0.004471 0.004939 Ang= -0.83 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= 10580652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1455 1301. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1808 898. Error on total polarization charges = 0.01820 SCF Done: E(RB3LYP) = -3053.27420892 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 -0.001363860 -0.001357382 0.001141965 2 6 0.000440986 0.000519942 0.001104970 3 6 -0.000604877 -0.004730985 -0.003549861 4 6 -0.001396053 -0.000429812 0.000837540 5 6 0.001173915 0.000078855 -0.000300991 6 6 -0.000933686 0.000100006 -0.000404861 7 6 -0.000548064 0.000388029 0.000920741 8 1 0.000159658 -0.000045327 -0.000141929 9 1 0.000098773 -0.000042580 0.000019815 10 1 0.000087267 0.000017189 -0.000070699 11 35 0.000444441 -0.000020132 0.000012252 12 7 0.000117024 0.006056721 0.002252684 13 6 -0.001963785 0.000123719 -0.004663565 14 6 0.001026922 -0.000675679 0.000155330 15 1 -0.000041835 0.000082963 -0.000027079 16 1 -0.000010308 0.000297431 -0.000156948 17 1 -0.000132149 0.000160344 0.000000950 18 8 0.004718387 -0.000346293 0.002550221 19 1 -0.000190777 -0.000027885 0.001239477 20 1 -0.000181492 -0.000205794 -0.000197784 21 1 -0.000626192 -0.000238484 -0.000431941 22 1 -0.000274295 0.000295153 -0.000290287 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056721 RMS 0.001505131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009115946 RMS 0.001843309 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 DE= -2.89D-04 DEPred=-3.46D-04 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 8.4853D-01 7.7040D-01 Trust test= 8.36D-01 RLast= 2.57D-01 DXMaxT set to 7.70D-01 ITU= 1 1 1 1 -1 0 -1 0 0 1 1 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.00618 0.00843 0.01592 0.01980 Eigenvalues --- 0.02061 0.02110 0.02197 0.02218 0.02228 Eigenvalues --- 0.02240 0.02247 0.02511 0.02946 0.04670 Eigenvalues --- 0.06763 0.07154 0.07286 0.07470 0.15216 Eigenvalues --- 0.15702 0.15885 0.15981 0.15998 0.16014 Eigenvalues --- 0.16037 0.16243 0.16543 0.16880 0.17444 Eigenvalues --- 0.22003 0.22879 0.23430 0.23934 0.24383 Eigenvalues --- 0.25491 0.26993 0.31109 0.31851 0.33261 Eigenvalues --- 0.34430 0.34505 0.34679 0.34898 0.35073 Eigenvalues --- 0.35423 0.35630 0.35811 0.35867 0.39342 Eigenvalues --- 0.42989 0.43526 0.45557 0.46392 0.46943 Eigenvalues --- 0.47780 0.48872 0.50429 0.88234 1.16509 RFO step: Lambda=-8.01078107D-04 EMin= 3.84171955D-03 Quartic linear search produced a step of -0.14379. Iteration 1 RMS(Cart)= 0.05113723 RMS(Int)= 0.00082227 Iteration 2 RMS(Cart)= 0.00137909 RMS(Int)= 0.00014038 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00014038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84318 0.00030 0.00091 0.00180 0.00272 2.84590 R2 2.05891 0.00025 -0.00011 0.00051 0.00040 2.05930 R3 2.06064 -0.00017 -0.00075 0.00201 0.00126 2.06190 R4 2.06549 -0.00031 0.00014 -0.00408 -0.00393 2.06156 R5 2.66081 0.00238 0.00054 0.00077 0.00134 2.66215 R6 2.63328 0.00107 0.00013 0.00187 0.00201 2.63529 R7 2.63587 0.00084 0.00056 -0.00116 -0.00058 2.63529 R8 2.68773 0.00119 -0.00135 0.00733 0.00598 2.69371 R9 2.62406 -0.00102 -0.00031 0.00155 0.00123 2.62529 R10 3.63218 0.00040 0.00063 0.00159 0.00222 3.63440 R11 2.62234 -0.00022 0.00003 -0.00226 -0.00227 2.62007 R12 2.04334 -0.00006 0.00002 -0.00043 -0.00041 2.04293 R13 2.62804 -0.00085 -0.00010 0.00068 0.00056 2.62860 R14 2.04694 -0.00008 -0.00004 0.00002 -0.00002 2.04692 R15 2.04778 -0.00008 -0.00004 -0.00045 -0.00048 2.04730 R16 2.58760 0.00243 0.00043 -0.00077 -0.00034 2.58727 R17 1.90892 0.00034 -0.00005 -0.00007 -0.00012 1.90880 R18 2.85400 0.00081 0.00012 0.00298 0.00309 2.85709 R19 2.31983 -0.00365 0.00002 -0.00155 -0.00153 2.31830 R20 2.05443 0.00006 -0.00000 -0.00035 -0.00035 2.05408 R21 2.06608 -0.00003 -0.00000 -0.00050 -0.00050 2.06558 R22 2.06259 -0.00017 0.00001 0.00150 0.00151 2.06410 A1 1.92660 -0.00010 -0.00081 0.00037 -0.00047 1.92613 A2 1.93114 0.00083 0.00133 -0.00164 -0.00032 1.93081 A3 1.93442 0.00043 -0.00024 0.01116 0.01089 1.94531 A4 1.90213 -0.00052 0.00008 -0.00944 -0.00937 1.89276 A5 1.89506 -0.00034 0.00003 0.00696 0.00694 1.90200 A6 1.87318 -0.00034 -0.00040 -0.00776 -0.00815 1.86502 A7 2.11006 0.00384 0.00134 0.01133 0.01254 2.12260 A8 2.10748 -0.00372 -0.00094 -0.00942 -0.01049 2.09699 A9 2.06556 -0.00013 -0.00043 -0.00157 -0.00202 2.06354 A10 2.08583 -0.00224 -0.00047 -0.00108 -0.00161 2.08422 A11 2.08162 0.00823 0.00217 0.01612 0.01811 2.09972 A12 2.11490 -0.00601 -0.00168 -0.01385 -0.01572 2.09918 A13 2.12345 0.00182 0.00052 0.00207 0.00262 2.12607 A14 2.09610 -0.00126 -0.00028 0.00524 0.00491 2.10101 A15 2.06361 -0.00056 -0.00024 -0.00723 -0.00752 2.05610 A16 2.07208 0.00014 -0.00007 0.00024 0.00016 2.07224 A17 2.10116 -0.00016 0.00011 -0.00222 -0.00210 2.09906 A18 2.10992 0.00002 -0.00004 0.00198 0.00194 2.11186 A19 2.09979 -0.00058 -0.00034 -0.00203 -0.00240 2.09738 A20 2.08670 0.00022 0.00003 0.00266 0.00269 2.08940 A21 2.09667 0.00035 0.00031 -0.00059 -0.00027 2.09640 A22 2.11937 0.00098 0.00072 0.00276 0.00349 2.12286 A23 2.07824 -0.00069 -0.00050 -0.00060 -0.00110 2.07714 A24 2.08543 -0.00029 -0.00023 -0.00209 -0.00233 2.08311 A25 2.13462 0.00912 0.00318 0.02564 0.02868 2.16330 A26 2.05425 -0.00471 -0.00143 -0.01180 -0.01340 2.04086 A27 2.03688 -0.00412 -0.00075 -0.00512 -0.00600 2.03088 A28 2.00565 -0.00153 -0.00101 -0.00564 -0.00729 1.99836 A29 2.13450 0.00286 0.00094 0.00985 0.01014 2.14464 A30 2.14283 -0.00130 0.00010 -0.00301 -0.00355 2.13929 A31 1.90916 -0.00014 -0.00033 0.00187 0.00154 1.91069 A32 1.91092 0.00005 0.00007 -0.00350 -0.00342 1.90750 A33 1.94937 -0.00007 0.00020 0.00336 0.00357 1.95293 A34 1.90022 -0.00009 -0.00010 0.00258 0.00249 1.90271 A35 1.91409 0.00007 -0.00001 -0.00295 -0.00297 1.91112 A36 1.87933 0.00019 0.00016 -0.00141 -0.00125 1.87808 D1 2.97292 -0.00054 -0.00132 0.02071 0.01944 2.99236 D2 -0.15395 0.00012 0.00012 -0.00713 -0.00703 -0.16098 D3 -1.20326 -0.00071 -0.00088 0.00804 0.00720 -1.19606 D4 1.95306 -0.00005 0.00056 -0.01980 -0.01927 1.93379 D5 0.87262 -0.00033 -0.00068 0.00446 0.00379 0.87642 D6 -2.25424 0.00033 0.00076 -0.02338 -0.02267 -2.27692 D7 -3.10391 0.00130 0.00410 -0.04425 -0.04034 3.13894 D8 -0.00589 0.00075 0.00469 -0.01417 -0.00936 -0.01525 D9 0.02330 0.00063 0.00269 -0.01713 -0.01444 0.00887 D10 3.12132 0.00007 0.00328 0.01294 0.01654 3.13786 D11 3.10620 -0.00084 -0.00229 0.03738 0.03501 3.14121 D12 -0.01741 -0.00061 -0.00204 0.03260 0.03045 0.01304 D13 -0.02103 -0.00023 -0.00092 0.01013 0.00930 -0.01173 D14 3.13855 0.00000 -0.00066 0.00535 0.00474 -3.13990 D15 -0.00740 -0.00067 -0.00284 0.01020 0.00732 -0.00008 D16 3.12646 -0.00024 -0.00115 0.02247 0.02129 -3.13544 D17 -3.10456 -0.00047 -0.00353 -0.02124 -0.02452 -3.12908 D18 0.02929 -0.00004 -0.00183 -0.00897 -0.01054 0.01875 D19 1.23757 0.00214 -0.01858 0.00661 -0.01197 1.22560 D20 -2.27362 0.00200 -0.01556 0.03215 0.01653 -2.25709 D21 -1.94835 0.00168 -0.01795 0.03754 0.01965 -1.92870 D22 0.82364 0.00155 -0.01494 0.06308 0.04815 0.87180 D23 -0.01146 0.00024 0.00106 0.00418 0.00532 -0.00614 D24 3.13762 0.00028 0.00116 0.00440 0.00556 -3.14001 D25 3.13773 -0.00018 -0.00060 -0.00791 -0.00836 3.12937 D26 0.00362 -0.00014 -0.00050 -0.00770 -0.00812 -0.00450 D27 0.01403 0.00020 0.00080 -0.01142 -0.01063 0.00340 D28 -3.13477 -0.00007 -0.00003 -0.00604 -0.00612 -3.14089 D29 -3.13509 0.00016 0.00070 -0.01165 -0.01089 3.13721 D30 -0.00070 -0.00010 -0.00013 -0.00628 -0.00638 -0.00708 D31 0.00232 -0.00020 -0.00085 0.00425 0.00332 0.00564 D32 3.12585 -0.00044 -0.00111 0.00906 0.00791 3.13376 D33 -3.13203 0.00006 -0.00002 -0.00117 -0.00122 -3.13324 D34 -0.00850 -0.00017 -0.00027 0.00364 0.00337 -0.00512 D35 2.96537 0.00069 0.00282 -0.04886 -0.04616 2.91921 D36 -0.19755 0.00208 0.00663 0.01304 0.01988 -0.17767 D37 0.18993 0.00098 -0.00003 -0.07275 -0.07300 0.11694 D38 -2.97299 0.00237 0.00378 -0.01085 -0.00695 -2.97994 D39 2.86510 0.00069 0.00292 0.00290 0.00571 2.87080 D40 -1.33714 0.00052 0.00265 0.00507 0.00760 -1.32954 D41 0.74279 0.00074 0.00303 0.00313 0.00604 0.74883 D42 -0.25505 -0.00077 -0.00091 -0.05950 -0.06030 -0.31535 D43 1.82589 -0.00094 -0.00118 -0.05733 -0.05840 1.76749 D44 -2.37736 -0.00072 -0.00081 -0.05927 -0.05996 -2.43732 Item Value Threshold Converged? Maximum Force 0.009116 0.000450 NO RMS Force 0.001843 0.000300 NO Maximum Displacement 0.150355 0.001800 NO RMS Displacement 0.051039 0.001200 NO Predicted change in Energy=-4.184373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288106 -0.494183 -0.028667 2 6 0 -0.128680 -0.211833 1.441996 3 6 0 1.141238 -0.149753 2.048648 4 6 0 1.235742 0.118075 3.413957 5 6 0 0.108793 0.326947 4.199038 6 6 0 -1.140299 0.273086 3.599706 7 6 0 -1.251751 0.010127 2.238348 8 1 0 -2.234696 -0.036172 1.785134 9 1 0 -2.029639 0.434210 4.196694 10 1 0 0.211192 0.534261 5.255093 11 35 0 2.955737 0.219139 4.268509 12 7 0 2.318687 -0.373985 1.277127 13 6 0 2.788838 0.495111 0.329433 14 6 0 4.195636 0.206310 -0.143199 15 1 0 4.387181 0.750172 -1.064628 16 1 0 4.907171 0.534804 0.618763 17 1 0 4.358534 -0.860924 -0.309160 18 8 0 2.142879 1.458795 -0.069399 19 1 0 2.981518 -1.045096 1.638454 20 1 0 -1.338598 -0.649836 -0.273130 21 1 0 0.084578 0.341436 -0.623114 22 1 0 0.280519 -1.375141 -0.329845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505984 0.000000 3 C 2.544974 1.408748 0.000000 4 C 3.814267 2.420561 1.394536 0.000000 5 C 4.324959 2.819212 2.432563 1.389243 0.000000 6 C 3.805262 2.431919 2.791054 2.388327 1.386482 7 C 2.514417 1.394536 2.405815 2.753422 2.407439 8 H 2.699788 2.141005 3.388107 3.836769 3.383893 9 H 4.663531 3.408721 3.874219 3.372734 2.141121 10 H 5.406026 3.900241 3.407955 2.147720 1.081072 11 Br 5.431120 4.205775 2.890722 1.923241 2.849832 12 N 2.918032 2.458267 1.425451 2.445595 3.729947 13 C 3.251849 3.201481 2.467010 3.473982 4.710071 14 C 4.539576 4.624651 3.776284 4.628403 5.964215 15 H 4.947721 5.253724 4.586775 5.512607 6.796316 16 H 5.335623 5.157031 4.086005 4.633158 5.990493 17 H 4.669522 4.860345 4.051668 4.957002 6.308343 18 O 3.118568 3.199264 2.841977 3.841119 4.861907 19 H 3.711231 3.225872 2.087230 2.748292 4.085541 20 H 1.089736 2.144157 3.433704 4.561965 4.800973 21 H 1.091110 2.148550 2.914809 4.203928 4.822235 22 H 1.090931 2.158739 2.810630 4.142246 4.841217 6 7 8 9 10 6 C 0.000000 7 C 1.390994 0.000000 8 H 2.141499 1.083386 0.000000 9 H 1.083181 2.149437 2.465549 0.000000 10 H 2.152916 3.393475 4.283501 2.480230 0.000000 11 Br 4.150629 4.676345 5.759595 4.990530 2.933459 12 N 4.216356 3.717460 4.594070 5.299527 4.592457 13 C 5.116845 4.495056 5.257111 6.178765 5.559490 14 C 6.518128 5.948468 6.717621 7.592144 6.717508 15 H 7.248218 6.576843 7.251808 8.304030 7.577888 16 H 6.747326 6.389887 7.258973 7.805833 6.599074 17 H 6.841226 6.222847 6.966847 7.923941 7.078694 18 O 5.064335 4.352912 4.983711 6.054686 5.739024 19 H 4.751156 4.403854 5.314915 5.817613 4.821738 20 H 3.986222 2.598194 2.327236 4.651024 5.862183 21 H 4.397409 3.175453 3.364710 5.263941 5.882732 22 H 4.491854 3.295820 3.548560 5.394454 5.902725 11 12 13 14 15 11 Br 0.000000 12 N 3.115445 0.000000 13 C 3.952257 1.369122 0.000000 14 C 4.582650 2.424254 1.511908 0.000000 15 H 5.547376 3.320574 2.136156 1.086972 0.000000 16 H 4.150709 2.821274 2.138369 1.093058 1.774987 17 H 4.908099 2.629523 2.170386 1.092277 1.779659 18 O 4.584204 2.281036 1.226792 2.405822 2.555293 19 H 2.918244 1.010095 2.030492 2.492867 3.536316 20 H 6.310540 3.981849 4.325473 5.601572 5.947355 21 H 5.673314 3.018938 2.871234 4.141181 4.344467 22 H 5.553682 2.781870 3.197524 4.226579 4.682044 16 17 18 19 20 16 H 0.000000 17 H 1.763548 0.000000 18 O 2.994768 3.216786 0.000000 19 H 2.691466 2.392341 3.144765 0.000000 20 H 6.419382 5.701155 4.075354 4.740652 0.000000 21 H 4.983679 4.450948 2.406594 3.928031 1.769333 22 H 5.094473 4.110359 3.401090 3.358352 1.775055 21 22 21 H 0.000000 22 H 1.752438 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 2.639744 1.662577 -0.517759 2 6 0 1.157900 1.670678 -0.249318 3 6 0 0.395800 0.486202 -0.277446 4 6 0 -0.973221 0.546270 -0.018787 5 6 0 -1.612481 1.745971 0.267676 6 6 0 -0.860344 2.910190 0.302529 7 6 0 0.506839 2.867053 0.049911 8 1 0 1.080486 3.785804 0.073408 9 1 0 -1.342398 3.854354 0.524923 10 1 0 -2.675092 1.763427 0.465839 11 35 0 -2.038225 -1.055034 -0.039987 12 7 0 1.015415 -0.760693 -0.582797 13 6 0 1.887553 -1.405903 0.252413 14 6 0 2.182490 -2.837567 -0.133869 15 1 0 3.066923 -3.181149 0.396450 16 1 0 1.333802 -3.468416 0.142778 17 1 0 2.337547 -2.945498 -1.209684 18 8 0 2.354567 -0.883985 1.259645 19 1 0 0.580495 -1.324379 -1.299313 20 1 0 3.015917 2.682104 -0.598886 21 1 0 3.174052 1.160702 0.290422 22 1 0 2.876025 1.123143 -1.436079 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7766687 0.6405712 0.3740696 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 972.6983798008 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= 1.47D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.83D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999944 -0.002612 0.000077 0.010272 Ang= -1.21 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10625772. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1520. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1150 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1520. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 989 53. Error on total polarization charges = 0.01814 SCF Done: E(RB3LYP) = -3053.27439558 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 -0.000013058 0.000305416 0.000986194 2 6 0.000178186 0.001531244 0.000551173 3 6 0.001499596 -0.000962584 -0.005584221 4 6 -0.002197776 0.000284868 0.002705585 5 6 0.002060965 -0.000678255 -0.000245869 6 6 -0.001228107 -0.000165273 -0.001354726 7 6 -0.000282111 -0.000086333 0.001354016 8 1 0.000099170 0.000056513 -0.000366595 9 1 0.000173872 0.000098713 0.000041942 10 1 -0.000074531 -0.000092786 0.000102431 11 35 0.000300947 -0.000384744 -0.000499982 12 7 -0.002828272 0.001931095 0.000386961 13 6 0.001648717 0.003817513 0.001844568 14 6 -0.000221509 -0.003079786 -0.001862639 15 1 0.000059722 0.000283926 -0.000093839 16 1 -0.000311129 0.000656535 -0.000111489 17 1 -0.000149658 0.000558468 0.000025883 18 8 0.001221198 -0.002109888 0.001077317 19 1 -0.000039523 0.000008740 0.000808585 20 1 0.000151328 -0.000953861 0.000074914 21 1 -0.000122963 0.000189895 0.000115658 22 1 0.000074937 -0.001209415 0.000044134 ------------------------------------------------------------------- Cartesian Forces: Max 0.005584221 RMS 0.001336404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002832294 RMS 0.000827082 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 Update second derivatives using D2CorX and points 16 17 18 DE= -1.87D-04 DEPred=-4.18D-04 R= 4.46D-01 Trust test= 4.46D-01 RLast= 1.79D-01 DXMaxT set to 7.70D-01 ITU= 0 1 1 1 1 -1 0 -1 0 0 1 1 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00393 0.00575 0.00840 0.01606 0.02000 Eigenvalues --- 0.02087 0.02191 0.02216 0.02220 0.02236 Eigenvalues --- 0.02245 0.02274 0.02853 0.04196 0.04781 Eigenvalues --- 0.06745 0.07157 0.07330 0.07508 0.15239 Eigenvalues --- 0.15718 0.15917 0.15991 0.16002 0.16012 Eigenvalues --- 0.16104 0.16193 0.16562 0.16924 0.17463 Eigenvalues --- 0.21993 0.22886 0.23242 0.24011 0.24379 Eigenvalues --- 0.25384 0.26941 0.30975 0.31951 0.33398 Eigenvalues --- 0.34472 0.34583 0.34643 0.34927 0.35067 Eigenvalues --- 0.35473 0.35630 0.35863 0.36247 0.38877 Eigenvalues --- 0.43016 0.43615 0.45510 0.46177 0.47026 Eigenvalues --- 0.47763 0.48877 0.50327 0.75645 0.99863 RFO step: Lambda=-2.96234591D-04 EMin= 3.93381446D-03 Quartic linear search produced a step of -0.35283. Iteration 1 RMS(Cart)= 0.03028517 RMS(Int)= 0.00044056 Iteration 2 RMS(Cart)= 0.00074285 RMS(Int)= 0.00002031 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84590 -0.00089 -0.00096 -0.00238 -0.00334 2.84256 R2 2.05930 -0.00003 -0.00014 0.00010 -0.00004 2.05926 R3 2.06190 0.00003 -0.00045 0.00175 0.00130 2.06320 R4 2.06156 0.00101 0.00139 0.00069 0.00207 2.06363 R5 2.66215 -0.00076 -0.00047 -0.00233 -0.00280 2.65934 R6 2.63529 0.00030 -0.00071 0.00063 -0.00008 2.63521 R7 2.63529 0.00137 0.00020 0.00112 0.00132 2.63661 R8 2.69371 -0.00196 -0.00211 0.00065 -0.00146 2.69225 R9 2.62529 -0.00130 -0.00043 -0.00090 -0.00133 2.62396 R10 3.63440 0.00003 -0.00078 -0.00060 -0.00139 3.63301 R11 2.62007 0.00102 0.00080 0.00111 0.00192 2.62199 R12 2.04293 0.00007 0.00014 0.00005 0.00019 2.04312 R13 2.62860 -0.00089 -0.00020 -0.00089 -0.00108 2.62752 R14 2.04692 -0.00010 0.00001 -0.00011 -0.00010 2.04682 R15 2.04730 0.00006 0.00017 0.00002 0.00019 2.04749 R16 2.58727 0.00024 0.00012 -0.00097 -0.00085 2.58642 R17 1.90880 0.00026 0.00004 0.00040 0.00045 1.90925 R18 2.85709 0.00036 -0.00109 0.00142 0.00033 2.85742 R19 2.31830 -0.00265 0.00054 -0.00152 -0.00098 2.31732 R20 2.05408 0.00023 0.00012 0.00032 0.00044 2.05452 R21 2.06558 -0.00008 0.00018 -0.00009 0.00009 2.06567 R22 2.06410 -0.00057 -0.00053 -0.00097 -0.00150 2.06261 A1 1.92613 0.00011 0.00017 0.00198 0.00216 1.92829 A2 1.93081 0.00009 0.00011 -0.00029 -0.00018 1.93063 A3 1.94531 -0.00046 -0.00384 0.00019 -0.00364 1.94167 A4 1.89276 0.00030 0.00331 -0.00001 0.00329 1.89606 A5 1.90200 -0.00050 -0.00245 -0.00425 -0.00669 1.89531 A6 1.86502 0.00047 0.00288 0.00231 0.00518 1.87021 A7 2.12260 -0.00058 -0.00442 -0.00351 -0.00791 2.11469 A8 2.09699 -0.00008 0.00370 0.00112 0.00485 2.10184 A9 2.06354 0.00067 0.00071 0.00239 0.00311 2.06665 A10 2.08422 -0.00106 0.00057 -0.00181 -0.00123 2.08299 A11 2.09972 0.00195 -0.00639 0.00167 -0.00469 2.09503 A12 2.09918 -0.00091 0.00555 0.00012 0.00570 2.10488 A13 2.12607 0.00068 -0.00092 0.00078 -0.00015 2.12591 A14 2.10101 -0.00151 -0.00173 -0.00204 -0.00378 2.09723 A15 2.05610 0.00083 0.00265 0.00129 0.00394 2.06003 A16 2.07224 -0.00014 -0.00006 -0.00006 -0.00012 2.07212 A17 2.09906 0.00015 0.00074 -0.00004 0.00070 2.09975 A18 2.11186 -0.00001 -0.00068 0.00010 -0.00059 2.11127 A19 2.09738 -0.00021 0.00085 -0.00010 0.00075 2.09814 A20 2.08940 -0.00004 -0.00095 -0.00018 -0.00113 2.08827 A21 2.09640 0.00025 0.00010 0.00028 0.00038 2.09678 A22 2.12286 0.00005 -0.00123 -0.00120 -0.00244 2.12043 A23 2.07714 -0.00039 0.00039 -0.00095 -0.00055 2.07659 A24 2.08311 0.00033 0.00082 0.00216 0.00298 2.08609 A25 2.16330 0.00283 -0.01012 0.00689 -0.00320 2.16010 A26 2.04086 -0.00147 0.00473 -0.00150 0.00325 2.04411 A27 2.03088 -0.00119 0.00212 0.00205 0.00419 2.03507 A28 1.99836 0.00053 0.00257 0.00286 0.00551 2.00387 A29 2.14464 -0.00060 -0.00358 -0.00283 -0.00633 2.13831 A30 2.13929 0.00012 0.00125 0.00032 0.00165 2.14093 A31 1.91069 -0.00009 -0.00054 -0.00087 -0.00142 1.90928 A32 1.90750 -0.00058 0.00121 -0.00099 0.00021 1.90772 A33 1.95293 0.00019 -0.00126 0.00007 -0.00119 1.95174 A34 1.90271 -0.00009 -0.00088 -0.00136 -0.00224 1.90047 A35 1.91112 0.00010 0.00105 0.00077 0.00181 1.91293 A36 1.87808 0.00046 0.00044 0.00239 0.00283 1.88091 D1 2.99236 -0.00106 -0.00686 0.00561 -0.00126 2.99110 D2 -0.16098 -0.00018 0.00248 0.00576 0.00823 -0.15274 D3 -1.19606 -0.00055 -0.00254 0.00669 0.00415 -1.19191 D4 1.93379 0.00032 0.00680 0.00684 0.01364 1.94744 D5 0.87642 -0.00020 -0.00134 0.00951 0.00818 0.88460 D6 -2.27692 0.00068 0.00800 0.00966 0.01767 -2.25925 D7 3.13894 0.00149 0.01423 -0.00192 0.01235 -3.13189 D8 -0.01525 0.00061 0.00330 -0.00388 -0.00060 -0.01585 D9 0.00887 0.00064 0.00509 -0.00206 0.00303 0.01190 D10 3.13786 -0.00025 -0.00584 -0.00402 -0.00992 3.12795 D11 3.14121 -0.00112 -0.01235 -0.00015 -0.01250 3.12871 D12 0.01304 -0.00087 -0.01074 -0.00106 -0.01179 0.00125 D13 -0.01173 -0.00028 -0.00328 -0.00004 -0.00334 -0.01507 D14 -3.13990 -0.00003 -0.00167 -0.00095 -0.00263 3.14066 D15 -0.00008 -0.00051 -0.00258 0.00406 0.00149 0.00141 D16 -3.13544 -0.00067 -0.00751 -0.00211 -0.00960 3.13815 D17 -3.12908 0.00036 0.00865 0.00601 0.01460 -3.11449 D18 0.01875 0.00019 0.00372 -0.00016 0.00351 0.02226 D19 1.22560 0.00124 0.00422 0.01742 0.02165 1.24725 D20 -2.25709 0.00155 -0.00583 0.04321 0.03740 -2.21970 D21 -1.92870 0.00035 -0.00693 0.01543 0.00848 -1.92022 D22 0.87180 0.00066 -0.01699 0.04122 0.02423 0.89602 D23 -0.00614 -0.00001 -0.00188 -0.00381 -0.00571 -0.01185 D24 -3.14001 0.00002 -0.00196 -0.00278 -0.00475 3.13843 D25 3.12937 0.00015 0.00295 0.00220 0.00513 3.13450 D26 -0.00450 0.00018 0.00287 0.00323 0.00609 0.00159 D27 0.00340 0.00038 0.00375 0.00162 0.00537 0.00877 D28 -3.14089 0.00006 0.00216 0.00186 0.00402 -3.13687 D29 3.13721 0.00035 0.00384 0.00057 0.00441 -3.14157 D30 -0.00708 0.00003 0.00225 0.00082 0.00306 -0.00402 D31 0.00564 -0.00024 -0.00117 0.00025 -0.00091 0.00473 D32 3.13376 -0.00049 -0.00279 0.00114 -0.00165 3.13211 D33 -3.13324 0.00008 0.00043 0.00000 0.00044 -3.13280 D34 -0.00512 -0.00017 -0.00119 0.00089 -0.00030 -0.00542 D35 2.91921 0.00224 0.01629 0.03038 0.04666 2.96587 D36 -0.17767 0.00095 -0.00701 0.02169 0.01465 -0.16302 D37 0.11694 0.00199 0.02575 0.00537 0.03115 0.14809 D38 -2.97994 0.00070 0.00245 -0.00332 -0.00086 -2.98080 D39 2.87080 -0.00052 -0.00201 -0.01916 -0.02116 2.84964 D40 -1.32954 -0.00103 -0.00268 -0.02194 -0.02461 -1.35415 D41 0.74883 -0.00071 -0.00213 -0.01957 -0.02169 0.72714 D42 -0.31535 0.00074 0.02127 -0.01060 0.01067 -0.30468 D43 1.76749 0.00024 0.02060 -0.01337 0.00722 1.77472 D44 -2.43732 0.00055 0.02116 -0.01100 0.01014 -2.42718 Item Value Threshold Converged? Maximum Force 0.002832 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.098810 0.001800 NO RMS Displacement 0.030403 0.001200 NO Predicted change in Energy=-2.250487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260723 -0.496303 -0.022070 2 6 0 -0.121764 -0.202139 1.446543 3 6 0 1.143495 -0.131206 2.058492 4 6 0 1.227856 0.132576 3.425966 5 6 0 0.095007 0.326500 4.205122 6 6 0 -1.150660 0.268477 3.596770 7 6 0 -1.252650 0.009988 2.234398 8 1 0 -2.231405 -0.041598 1.772534 9 1 0 -2.044110 0.421924 4.189535 10 1 0 0.188456 0.526611 5.263499 11 35 0 2.944025 0.229026 4.287068 12 7 0 2.321214 -0.358639 1.289753 13 6 0 2.799858 0.517962 0.353947 14 6 0 4.180834 0.194920 -0.170404 15 1 0 4.354505 0.744176 -1.092452 16 1 0 4.927735 0.497867 0.567998 17 1 0 4.306246 -0.874057 -0.351777 18 8 0 2.162531 1.496965 -0.019039 19 1 0 2.971626 -1.049384 1.637038 20 1 0 -1.306434 -0.660781 -0.280740 21 1 0 0.119542 0.335442 -0.618415 22 1 0 0.311292 -1.382777 -0.304009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504216 0.000000 3 C 2.536506 1.407264 0.000000 4 C 3.807927 2.419012 1.395235 0.000000 5 C 4.321192 2.817127 2.432456 1.388538 0.000000 6 C 3.804324 2.429729 2.790913 2.388511 1.387496 7 C 2.516326 1.394495 2.406738 2.754591 2.408342 8 H 2.703877 2.140708 3.388178 3.838054 3.386026 9 H 4.664893 3.407180 3.874031 3.372317 2.141301 10 H 5.402347 3.898264 3.408356 2.147590 1.081175 11 Br 5.418965 4.201612 2.887599 1.922508 2.851863 12 N 2.899349 2.453001 1.424678 2.449516 3.731593 13 C 3.246117 3.201278 2.463825 3.472321 4.710035 14 C 4.497468 4.613515 3.781503 4.653799 5.988032 15 H 4.897431 5.232493 4.583157 5.528660 6.810438 16 H 5.315698 5.172938 4.115554 4.689406 6.050893 17 H 4.594410 4.826250 4.045271 4.976056 6.319905 18 O 3.137720 3.202013 2.829401 3.821417 4.846460 19 H 3.675134 3.212969 2.088716 2.763698 4.094270 20 H 1.089714 2.144133 3.428500 4.559793 4.802262 21 H 1.091800 2.147387 2.903803 4.198396 4.823607 22 H 1.092028 2.155429 2.800072 4.129055 4.827076 6 7 8 9 10 6 C 0.000000 7 C 1.390423 0.000000 8 H 2.142893 1.083486 0.000000 9 H 1.083129 2.149107 2.468162 0.000000 10 H 2.153568 3.393986 4.285490 2.479659 0.000000 11 Br 4.152652 4.676912 5.760312 4.992816 2.938559 12 N 4.215390 3.714935 4.589110 5.298496 4.595974 13 C 5.117102 4.496326 5.257291 6.179400 5.560863 14 C 6.528540 5.944747 6.704309 7.603323 6.751029 15 H 7.247201 6.561032 7.224942 8.303342 7.602723 16 H 6.795070 6.419663 7.279782 7.856712 6.671531 17 H 6.831854 6.194446 6.924346 7.913918 7.102773 18 O 5.055738 4.353451 4.988345 6.046787 5.722216 19 H 4.750847 4.395863 5.301464 5.817009 4.835391 20 H 3.990347 2.603603 2.335572 4.658302 5.863718 21 H 4.402917 3.182353 3.374277 5.273068 5.885423 22 H 4.481073 3.290777 3.546279 5.384867 5.887104 11 12 13 14 15 11 Br 0.000000 12 N 3.117233 0.000000 13 C 3.946354 1.368672 0.000000 14 C 4.626005 2.428307 1.512083 0.000000 15 H 5.585165 3.320448 2.135455 1.087205 0.000000 16 H 4.223608 2.836986 2.138711 1.093103 1.773796 17 H 4.958964 2.626905 2.169093 1.091484 1.780339 18 O 4.556419 2.276265 1.226275 2.406611 2.554144 19 H 2.942406 1.010332 2.032830 2.505459 3.546735 20 H 6.302621 3.964539 4.319016 5.554684 5.888889 21 H 5.661518 2.995031 2.857078 4.088343 4.280967 22 H 5.532375 2.762014 3.199793 4.180949 4.636070 16 17 18 19 20 16 H 0.000000 17 H 1.764769 0.000000 18 O 2.998193 3.213716 0.000000 19 H 2.713521 2.401528 3.143424 0.000000 20 H 6.397475 5.617180 4.093663 4.704326 0.000000 21 H 4.955066 4.366059 2.425323 3.890911 1.771974 22 H 5.060510 4.027497 3.435288 3.310014 1.771682 21 22 21 H 0.000000 22 H 1.757240 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 2.569467 1.744762 -0.522695 2 6 0 1.091887 1.708996 -0.243151 3 6 0 0.375573 0.497892 -0.265778 4 6 0 -0.996393 0.510071 -0.012315 5 6 0 -1.679624 1.687512 0.261300 6 6 0 -0.968646 2.878517 0.295373 7 6 0 0.399666 2.883906 0.048455 8 1 0 0.942275 3.821502 0.069205 9 1 0 -1.485839 3.805271 0.511725 10 1 0 -2.743800 1.669245 0.451392 11 35 0 -1.998945 -1.130049 -0.042849 12 7 0 1.044957 -0.720851 -0.576097 13 6 0 1.929792 -1.338463 0.265857 14 6 0 2.339466 -2.731761 -0.155191 15 1 0 3.238953 -3.021522 0.382375 16 1 0 1.538536 -3.433787 0.090870 17 1 0 2.518942 -2.794599 -1.229983 18 8 0 2.346341 -0.807010 1.289475 19 1 0 0.650429 -1.288251 -1.313101 20 1 0 2.916185 2.774133 -0.610201 21 1 0 3.124668 1.256713 0.280790 22 1 0 2.810185 1.216455 -1.447612 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7764254 0.6402109 0.3745552 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 972.8510830391 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= 1.47D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.69D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 -0.000336 0.001252 -0.019450 Ang= -2.23 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= 10682307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1760 1143. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1816 897. Error on total polarization charges = 0.01816 SCF Done: E(RB3LYP) = -3053.27470825 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 -0.000391282 -0.000342945 0.000029215 2 6 0.000047133 0.001098397 0.000507080 3 6 0.001179590 -0.001381049 -0.003752847 4 6 -0.001438966 -0.000531737 0.001609710 5 6 0.001363746 -0.000114856 -0.000292584 6 6 -0.000885336 -0.000041667 -0.000709384 7 6 -0.000032619 0.000068380 0.000849791 8 1 0.000086637 0.000023384 -0.000121805 9 1 0.000118880 0.000025953 0.000070285 10 1 -0.000066271 -0.000047282 0.000016153 11 35 0.000375267 -0.000113838 -0.000135215 12 7 -0.000967634 0.002301397 0.001279819 13 6 -0.000250722 0.001138623 -0.000498644 14 6 -0.000176506 -0.001553169 -0.000442410 15 1 -0.000057266 0.000174344 -0.000003718 16 1 -0.000057708 0.000384193 -0.000095876 17 1 0.000003117 0.000195844 0.000042508 18 8 0.001555747 -0.000339375 0.000938025 19 1 -0.000134798 0.000041565 0.000712189 20 1 -0.000017566 -0.000326632 0.000041484 21 1 -0.000357388 -0.000381720 -0.000010180 22 1 0.000103945 -0.000277811 -0.000033598 ------------------------------------------------------------------- Cartesian Forces: Max 0.003752847 RMS 0.000825972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002913460 RMS 0.000693282 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 16 17 18 19 DE= -3.13D-04 DEPred=-2.25D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 9.95D-02 DXNew= 1.2957D+00 2.9845D-01 Trust test= 1.39D+00 RLast= 9.95D-02 DXMaxT set to 7.70D-01 ITU= 1 0 1 1 1 1 -1 0 -1 0 0 1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00392 0.00559 0.00998 0.01600 0.01833 Eigenvalues --- 0.02078 0.02171 0.02192 0.02223 0.02224 Eigenvalues --- 0.02245 0.02290 0.02876 0.03568 0.04423 Eigenvalues --- 0.06750 0.07164 0.07257 0.07466 0.15245 Eigenvalues --- 0.15725 0.15919 0.15989 0.16002 0.16012 Eigenvalues --- 0.16021 0.16175 0.16508 0.16919 0.17444 Eigenvalues --- 0.22019 0.22293 0.22993 0.23654 0.24439 Eigenvalues --- 0.25461 0.26438 0.30932 0.31947 0.33444 Eigenvalues --- 0.34349 0.34536 0.34597 0.34861 0.34981 Eigenvalues --- 0.35156 0.35629 0.35685 0.35876 0.38612 Eigenvalues --- 0.41237 0.43528 0.45339 0.45823 0.46943 Eigenvalues --- 0.47767 0.48896 0.50368 0.65274 0.97983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 RFO step: Lambda=-3.15003415D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.85948 -0.85948 Iteration 1 RMS(Cart)= 0.02523050 RMS(Int)= 0.00033960 Iteration 2 RMS(Cart)= 0.00066733 RMS(Int)= 0.00005542 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00005542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84256 0.00030 -0.00287 0.00226 -0.00061 2.84194 R2 2.05926 0.00006 -0.00004 0.00043 0.00040 2.05966 R3 2.06320 -0.00041 0.00112 -0.00057 0.00055 2.06376 R4 2.06363 0.00029 0.00178 -0.00072 0.00106 2.06469 R5 2.65934 0.00055 -0.00241 0.00060 -0.00180 2.65754 R6 2.63521 0.00038 -0.00007 0.00135 0.00129 2.63650 R7 2.63661 0.00093 0.00114 0.00148 0.00262 2.63924 R8 2.69225 -0.00149 -0.00126 -0.00297 -0.00423 2.68802 R9 2.62396 -0.00098 -0.00114 -0.00167 -0.00282 2.62113 R10 3.63301 0.00027 -0.00119 0.00191 0.00072 3.63373 R11 2.62199 0.00038 0.00165 0.00039 0.00203 2.62402 R12 2.04312 0.00000 0.00017 -0.00019 -0.00003 2.04310 R13 2.62752 -0.00057 -0.00093 -0.00091 -0.00184 2.62568 R14 2.04682 -0.00006 -0.00008 -0.00012 -0.00020 2.04661 R15 2.04749 -0.00003 0.00016 -0.00023 -0.00006 2.04743 R16 2.58642 0.00039 -0.00073 -0.00061 -0.00134 2.58508 R17 1.90925 0.00013 0.00038 0.00021 0.00059 1.90985 R18 2.85742 0.00008 0.00028 0.00043 0.00071 2.85813 R19 2.31732 -0.00137 -0.00084 -0.00137 -0.00221 2.31512 R20 2.05452 0.00008 0.00038 0.00014 0.00052 2.05504 R21 2.06567 0.00000 0.00007 -0.00015 -0.00008 2.06559 R22 2.06261 -0.00020 -0.00129 0.00005 -0.00124 2.06137 A1 1.92829 -0.00010 0.00185 0.00032 0.00217 1.93045 A2 1.93063 0.00052 -0.00015 0.00252 0.00236 1.93299 A3 1.94167 -0.00016 -0.00313 0.00127 -0.00187 1.93980 A4 1.89606 -0.00009 0.00283 -0.00271 0.00011 1.89617 A5 1.89531 -0.00013 -0.00575 0.00057 -0.00519 1.89012 A6 1.87021 -0.00005 0.00446 -0.00215 0.00230 1.87251 A7 2.11469 0.00098 -0.00680 0.00291 -0.00393 2.11076 A8 2.10184 -0.00094 0.00417 -0.00260 0.00152 2.10336 A9 2.06665 -0.00004 0.00267 -0.00030 0.00236 2.06901 A10 2.08299 -0.00085 -0.00105 -0.00188 -0.00294 2.08005 A11 2.09503 0.00281 -0.00403 0.00801 0.00395 2.09898 A12 2.10488 -0.00197 0.00490 -0.00604 -0.00118 2.10370 A13 2.12591 0.00069 -0.00013 0.00183 0.00169 2.12761 A14 2.09723 -0.00090 -0.00325 -0.00152 -0.00479 2.09244 A15 2.06003 0.00021 0.00338 -0.00027 0.00309 2.06312 A16 2.07212 -0.00001 -0.00010 0.00007 -0.00004 2.07208 A17 2.09975 0.00007 0.00060 0.00008 0.00068 2.10043 A18 2.11127 -0.00006 -0.00050 -0.00014 -0.00064 2.11064 A19 2.09814 -0.00020 0.00064 -0.00101 -0.00037 2.09776 A20 2.08827 -0.00003 -0.00097 0.00005 -0.00092 2.08735 A21 2.09678 0.00023 0.00032 0.00096 0.00128 2.09806 A22 2.12043 0.00042 -0.00209 0.00134 -0.00074 2.11968 A23 2.07659 -0.00035 -0.00048 -0.00113 -0.00161 2.07498 A24 2.08609 -0.00007 0.00256 -0.00022 0.00234 2.08843 A25 2.16010 0.00291 -0.00275 0.01045 0.00744 2.16754 A26 2.04411 -0.00165 0.00279 -0.00375 -0.00123 2.04288 A27 2.03507 -0.00115 0.00360 0.00071 0.00405 2.03911 A28 2.00387 -0.00071 0.00474 -0.00403 0.00057 2.00444 A29 2.13831 0.00093 -0.00544 0.00465 -0.00093 2.13738 A30 2.14093 -0.00022 0.00142 -0.00087 0.00041 2.14134 A31 1.90928 -0.00023 -0.00122 -0.00172 -0.00294 1.90634 A32 1.90772 -0.00017 0.00018 -0.00175 -0.00157 1.90614 A33 1.95174 0.00018 -0.00103 0.00249 0.00147 1.95321 A34 1.90047 -0.00007 -0.00192 -0.00105 -0.00299 1.89748 A35 1.91293 0.00010 0.00156 0.00019 0.00175 1.91468 A36 1.88091 0.00018 0.00243 0.00180 0.00423 1.88514 D1 2.99110 -0.00061 -0.00108 -0.00429 -0.00536 2.98574 D2 -0.15274 0.00001 0.00708 0.00110 0.00816 -0.14458 D3 -1.19191 -0.00045 0.00357 -0.00584 -0.00225 -1.19415 D4 1.94744 0.00017 0.01173 -0.00044 0.01127 1.95871 D5 0.88460 -0.00027 0.00703 -0.00607 0.00097 0.88557 D6 -2.25925 0.00034 0.01519 -0.00068 0.01449 -2.24476 D7 -3.13189 0.00111 0.01062 0.00718 0.01775 -3.11414 D8 -0.01585 0.00058 -0.00052 0.01141 0.01090 -0.00495 D9 0.01190 0.00051 0.00261 0.00189 0.00449 0.01640 D10 3.12795 -0.00002 -0.00852 0.00613 -0.00236 3.12559 D11 3.12871 -0.00078 -0.01074 -0.00379 -0.01458 3.11413 D12 0.00125 -0.00060 -0.01014 -0.00350 -0.01368 -0.01243 D13 -0.01507 -0.00017 -0.00287 0.00146 -0.00139 -0.01646 D14 3.14066 0.00000 -0.00226 0.00176 -0.00049 3.14017 D15 0.00141 -0.00050 0.00128 -0.00530 -0.00401 -0.00260 D16 3.13815 -0.00034 -0.00825 0.00332 -0.00490 3.13325 D17 -3.11449 -0.00004 0.01255 -0.00977 0.00278 -3.11170 D18 0.02226 0.00012 0.00302 -0.00115 0.00190 0.02415 D19 1.24725 0.00093 0.01861 -0.01717 0.00145 1.24870 D20 -2.21970 0.00107 0.03214 0.00942 0.04155 -2.17815 D21 -1.92022 0.00041 0.00729 -0.01282 -0.00552 -1.92574 D22 0.89602 0.00055 0.02082 0.01377 0.03458 0.93060 D23 -0.01185 0.00014 -0.00490 0.00516 0.00027 -0.01157 D24 3.13843 0.00013 -0.00408 0.00408 -0.00000 3.13843 D25 3.13450 -0.00001 0.00441 -0.00328 0.00116 3.13566 D26 0.00159 -0.00002 0.00523 -0.00436 0.00089 0.00248 D27 0.00877 0.00020 0.00461 -0.00169 0.00292 0.01169 D28 -3.13687 -0.00003 0.00346 -0.00210 0.00134 -3.13552 D29 -3.14157 0.00021 0.00379 -0.00060 0.00320 -3.13837 D30 -0.00402 -0.00002 0.00263 -0.00101 0.00162 -0.00240 D31 0.00473 -0.00019 -0.00079 -0.00159 -0.00240 0.00233 D32 3.13211 -0.00037 -0.00142 -0.00189 -0.00334 3.12877 D33 -3.13280 0.00005 0.00038 -0.00117 -0.00080 -3.13360 D34 -0.00542 -0.00013 -0.00026 -0.00148 -0.00174 -0.00716 D35 2.96587 0.00107 0.04011 0.00956 0.04967 3.01554 D36 -0.16302 0.00103 0.01259 0.03122 0.04390 -0.11911 D37 0.14809 0.00101 0.02677 -0.01613 0.01055 0.15864 D38 -2.98080 0.00097 -0.00074 0.00553 0.00479 -2.97601 D39 2.84964 0.00001 -0.01819 -0.01268 -0.03090 2.81874 D40 -1.35415 -0.00030 -0.02115 -0.01603 -0.03721 -1.39136 D41 0.72714 -0.00008 -0.01864 -0.01338 -0.03205 0.69509 D42 -0.30468 0.00006 0.00917 -0.03433 -0.02513 -0.32982 D43 1.77472 -0.00025 0.00621 -0.03769 -0.03144 1.74327 D44 -2.42718 -0.00003 0.00872 -0.03504 -0.02629 -2.45347 Item Value Threshold Converged? Maximum Force 0.002913 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.088697 0.001800 NO RMS Displacement 0.025289 0.001200 NO Predicted change in Energy=-1.599031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246181 -0.498565 -0.018196 2 6 0 -0.117733 -0.191825 1.448468 3 6 0 1.144791 -0.114770 2.063127 4 6 0 1.220137 0.139661 3.434311 5 6 0 0.084484 0.322099 4.209489 6 6 0 -1.159405 0.262117 3.595267 7 6 0 -1.254232 0.009583 2.232256 8 1 0 -2.229681 -0.047199 1.764126 9 1 0 -2.055273 0.408163 4.186051 10 1 0 0.172008 0.514871 5.269718 11 35 0 2.935345 0.235600 4.298228 12 7 0 2.326862 -0.333244 1.302659 13 6 0 2.814081 0.541677 0.370749 14 6 0 4.172034 0.182073 -0.189773 15 1 0 4.327652 0.718274 -1.122983 16 1 0 4.945853 0.483245 0.521061 17 1 0 4.270572 -0.890691 -0.361160 18 8 0 2.199194 1.542987 0.024084 19 1 0 2.961252 -1.046758 1.634100 20 1 0 -1.288802 -0.672725 -0.283800 21 1 0 0.134220 0.328624 -0.621289 22 1 0 0.329294 -1.387646 -0.286737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503892 0.000000 3 C 2.532589 1.406311 0.000000 4 C 3.804895 2.417303 1.396624 0.000000 5 C 4.319276 2.815714 2.433510 1.387044 0.000000 6 C 3.803910 2.428969 2.792636 2.388121 1.388570 7 C 2.517720 1.395177 2.408191 2.753972 2.408169 8 H 2.704565 2.140299 3.388367 3.837405 3.386966 9 H 4.665904 3.407111 3.875651 3.371278 2.141615 10 H 5.400367 3.896835 3.409542 2.146643 1.081160 11 Br 5.412266 4.198227 2.885224 1.922887 2.853553 12 N 2.896987 2.453019 1.422440 2.447942 3.729262 13 C 3.255547 3.208588 2.466089 3.476735 4.715383 14 C 4.473625 4.607139 3.785217 4.674342 6.006760 15 H 4.860164 5.215562 4.579941 5.546203 6.826176 16 H 5.311493 5.191888 4.145318 4.741944 6.104373 17 H 4.546696 4.797957 4.031095 4.977186 6.315459 18 O 3.185840 3.225925 2.831541 3.815433 4.845635 19 H 3.649414 3.200862 2.086192 2.771251 4.096607 20 H 1.089925 2.145558 3.426625 4.558410 4.802628 21 H 1.092093 2.149009 2.902403 4.202715 4.831038 22 H 1.092589 2.154242 2.794121 4.119766 4.816555 6 7 8 9 10 6 C 0.000000 7 C 1.389448 0.000000 8 H 2.143419 1.083452 0.000000 9 H 1.083021 2.148918 2.470524 0.000000 10 H 2.154143 3.393473 4.286398 2.479214 0.000000 11 Br 4.154737 4.676739 5.760134 4.994860 2.942417 12 N 4.214803 3.715631 4.588775 5.297805 4.593501 13 C 5.124868 4.505498 5.265720 6.187485 5.566073 14 C 6.538897 5.944774 6.697181 7.614348 6.776208 15 H 7.251052 6.551130 7.205550 8.308052 7.627409 16 H 6.839138 6.449310 7.301703 7.902756 6.733523 17 H 6.816666 6.169259 6.890689 7.898130 7.104971 18 O 5.066968 4.376472 5.017108 6.058901 5.716921 19 H 4.747541 4.386793 5.287893 5.813327 4.841104 20 H 3.992222 2.607159 2.338918 4.662120 5.863951 21 H 4.411036 3.189405 3.379271 5.283060 5.894072 22 H 4.473019 3.287116 3.542766 5.377446 5.875245 11 12 13 14 15 11 Br 0.000000 12 N 3.109223 0.000000 13 C 3.941254 1.367964 0.000000 14 C 4.655579 2.428489 1.512459 0.000000 15 H 5.617920 3.315507 2.133850 1.087479 0.000000 16 H 4.286077 2.852483 2.137863 1.093063 1.772088 17 H 4.976069 2.618597 2.169961 1.090828 1.781123 18 O 4.529844 2.274048 1.225107 2.406225 2.554652 19 H 2.956805 1.010647 2.034905 2.510483 3.547378 20 H 6.297893 3.962969 4.328609 5.528132 5.846679 21 H 5.661855 2.991207 2.865517 4.063449 4.241272 22 H 5.518001 2.761924 3.213836 4.152116 4.595766 16 17 18 19 20 16 H 0.000000 17 H 1.766924 0.000000 18 O 2.985662 3.218976 0.000000 19 H 2.741971 2.391597 3.143193 0.000000 20 H 6.391791 5.564183 4.143705 4.677734 0.000000 21 H 4.947796 4.320162 2.480988 3.869181 1.772453 22 H 5.046324 3.973182 3.490236 3.276129 1.768998 21 22 21 H 0.000000 22 H 1.759420 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 2.502749 1.830486 -0.528424 2 6 0 1.030090 1.746089 -0.235435 3 6 0 0.358584 0.510617 -0.255458 4 6 0 -1.016003 0.478721 -0.010405 5 6 0 -1.740074 1.631439 0.255779 6 6 0 -1.069943 2.847079 0.291414 7 6 0 0.297349 2.898609 0.049710 8 1 0 0.809391 3.853256 0.067909 9 1 0 -1.620445 3.755306 0.503563 10 1 0 -2.804235 1.577925 0.439096 11 35 0 -1.957070 -1.197761 -0.046388 12 7 0 1.066065 -0.684948 -0.561119 13 6 0 1.970107 -1.278710 0.276425 14 6 0 2.470688 -2.629723 -0.183699 15 1 0 3.392906 -2.867661 0.341193 16 1 0 1.723942 -3.390937 0.056527 17 1 0 2.643433 -2.654685 -1.260473 18 8 0 2.338610 -0.757576 1.322137 19 1 0 0.710283 -1.247928 -1.321302 20 1 0 2.816167 2.870117 -0.622618 21 1 0 3.083409 1.361686 0.268902 22 1 0 2.749969 1.312157 -1.457923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7736050 0.6407167 0.3747928 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 972.6859361061 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= 1.47D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.66D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999840 -0.001123 0.000994 -0.017840 Ang= -2.05 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10773075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 921 361. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 902 303. Error on total polarization charges = 0.01818 SCF Done: E(RB3LYP) = -3053.27491058 A.U. after 11 cycles NFock= 11 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 -0.000457852 -0.000406641 -0.000506430 2 6 -0.000014367 0.000192913 0.000177016 3 6 0.000387974 -0.000360666 -0.001101004 4 6 -0.000284998 -0.000531152 0.000326788 5 6 0.000397670 0.000050905 -0.000000515 6 6 -0.000335682 0.000091618 -0.000061300 7 6 0.000374521 0.000079968 0.000015923 8 1 0.000000180 0.000011374 0.000037432 9 1 0.000022489 -0.000008145 0.000053196 10 1 -0.000064365 -0.000024076 0.000031923 11 35 0.000152255 0.000016558 0.000213838 12 7 -0.000056767 0.000751637 0.000594417 13 6 -0.000147826 -0.000632084 -0.000167004 14 6 -0.000253206 -0.000398087 0.000021230 15 1 -0.000016417 0.000023500 0.000012996 16 1 0.000130710 0.000125071 -0.000043258 17 1 0.000153112 0.000016372 0.000069176 18 8 0.000290042 0.000962706 0.000056434 19 1 -0.000187014 0.000136846 0.000216748 20 1 0.000002227 0.000148954 0.000173061 21 1 -0.000314430 -0.000475957 -0.000130323 22 1 0.000221744 0.000228385 0.000009657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101004 RMS 0.000312472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001162856 RMS 0.000346836 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 16 17 18 19 20 DE= -2.02D-04 DEPred=-1.60D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.2957D+00 3.6590D-01 Trust test= 1.27D+00 RLast= 1.22D-01 DXMaxT set to 7.70D-01 ITU= 1 1 0 1 1 1 1 -1 0 -1 0 0 1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00360 0.00551 0.01043 0.01553 0.01659 Eigenvalues --- 0.02097 0.02182 0.02194 0.02223 0.02226 Eigenvalues --- 0.02245 0.02303 0.02851 0.03491 0.04343 Eigenvalues --- 0.06735 0.07156 0.07270 0.07472 0.15267 Eigenvalues --- 0.15729 0.15927 0.15977 0.15996 0.16020 Eigenvalues --- 0.16052 0.16377 0.16471 0.16875 0.17385 Eigenvalues --- 0.21997 0.22036 0.22989 0.23597 0.24421 Eigenvalues --- 0.25436 0.26474 0.30714 0.31876 0.33546 Eigenvalues --- 0.34221 0.34530 0.34595 0.34826 0.34995 Eigenvalues --- 0.35111 0.35612 0.35651 0.35872 0.37837 Eigenvalues --- 0.40466 0.43483 0.45202 0.45706 0.46935 Eigenvalues --- 0.47747 0.48913 0.49884 0.61427 1.00821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 RFO step: Lambda=-8.75484796D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91268 -1.29707 0.38439 Iteration 1 RMS(Cart)= 0.01519182 RMS(Int)= 0.00019858 Iteration 2 RMS(Cart)= 0.00022681 RMS(Int)= 0.00004335 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84194 0.00059 0.00073 0.00048 0.00121 2.84315 R2 2.05966 -0.00007 0.00038 -0.00042 -0.00004 2.05962 R3 2.06376 -0.00040 0.00000 -0.00019 -0.00019 2.06357 R4 2.06469 -0.00007 0.00017 -0.00062 -0.00045 2.06424 R5 2.65754 0.00059 -0.00057 -0.00016 -0.00073 2.65681 R6 2.63650 -0.00001 0.00121 -0.00118 0.00002 2.63652 R7 2.63924 0.00053 0.00189 0.00022 0.00210 2.64134 R8 2.68802 -0.00063 -0.00330 0.00045 -0.00285 2.68517 R9 2.62113 -0.00025 -0.00206 0.00069 -0.00137 2.61976 R10 3.63373 0.00023 0.00119 0.00032 0.00151 3.63524 R11 2.62402 -0.00004 0.00111 -0.00014 0.00098 2.62499 R12 2.04310 0.00002 -0.00010 0.00020 0.00010 2.04320 R13 2.62568 -0.00005 -0.00127 0.00059 -0.00068 2.62500 R14 2.04661 0.00001 -0.00015 0.00011 -0.00004 2.04657 R15 2.04743 -0.00002 -0.00013 0.00017 0.00004 2.04747 R16 2.58508 0.00015 -0.00090 0.00041 -0.00049 2.58459 R17 1.90985 -0.00014 0.00037 -0.00051 -0.00014 1.90970 R18 2.85813 0.00005 0.00052 0.00049 0.00101 2.85914 R19 2.31512 0.00062 -0.00164 0.00172 0.00008 2.31519 R20 2.05504 -0.00000 0.00030 0.00002 0.00032 2.05536 R21 2.06559 0.00010 -0.00010 0.00035 0.00025 2.06584 R22 2.06137 -0.00001 -0.00055 -0.00013 -0.00068 2.06068 A1 1.93045 -0.00035 0.00115 -0.00356 -0.00241 1.92804 A2 1.93299 0.00064 0.00222 0.00252 0.00474 1.93773 A3 1.93980 -0.00011 -0.00030 -0.00026 -0.00056 1.93924 A4 1.89617 -0.00019 -0.00117 -0.00107 -0.00223 1.89394 A5 1.89012 0.00026 -0.00216 0.00269 0.00052 1.89064 A6 1.87251 -0.00025 0.00011 -0.00022 -0.00011 1.87240 A7 2.11076 0.00112 -0.00055 0.00221 0.00166 2.11242 A8 2.10336 -0.00080 -0.00048 -0.00162 -0.00210 2.10126 A9 2.06901 -0.00033 0.00095 -0.00055 0.00039 2.06940 A10 2.08005 -0.00023 -0.00221 0.00044 -0.00177 2.07828 A11 2.09898 0.00116 0.00540 -0.00186 0.00356 2.10254 A12 2.10370 -0.00094 -0.00327 0.00134 -0.00191 2.10179 A13 2.12761 0.00024 0.00160 -0.00012 0.00147 2.12908 A14 2.09244 0.00010 -0.00292 0.00200 -0.00091 2.09154 A15 2.06312 -0.00034 0.00131 -0.00188 -0.00056 2.06256 A16 2.07208 -0.00004 0.00001 -0.00045 -0.00045 2.07164 A17 2.10043 0.00008 0.00035 0.00057 0.00092 2.10135 A18 2.11064 -0.00005 -0.00036 -0.00012 -0.00048 2.11016 A19 2.09776 -0.00008 -0.00063 -0.00013 -0.00075 2.09701 A20 2.08735 -0.00002 -0.00040 0.00009 -0.00031 2.08703 A21 2.09806 0.00010 0.00103 0.00003 0.00105 2.09911 A22 2.11968 0.00043 0.00026 0.00072 0.00098 2.12066 A23 2.07498 -0.00018 -0.00125 0.00017 -0.00108 2.07390 A24 2.08843 -0.00026 0.00099 -0.00091 0.00008 2.08850 A25 2.16754 0.00114 0.00802 -0.00027 0.00752 2.17506 A26 2.04288 -0.00070 -0.00237 0.00006 -0.00255 2.04032 A27 2.03911 -0.00042 0.00208 -0.00119 0.00067 2.03979 A28 2.00444 -0.00055 -0.00160 0.00073 -0.00079 2.00365 A29 2.13738 0.00075 0.00158 -0.00028 0.00138 2.13876 A30 2.14134 -0.00020 -0.00026 -0.00045 -0.00063 2.14071 A31 1.90634 -0.00010 -0.00214 0.00082 -0.00132 1.90502 A32 1.90614 0.00007 -0.00152 0.00064 -0.00088 1.90527 A33 1.95321 0.00020 0.00180 0.00077 0.00257 1.95577 A34 1.89748 -0.00008 -0.00187 -0.00060 -0.00248 1.89499 A35 1.91468 -0.00001 0.00090 -0.00040 0.00050 1.91518 A36 1.88514 -0.00009 0.00277 -0.00129 0.00148 1.88662 D1 2.98574 -0.00019 -0.00441 -0.01353 -0.01794 2.96781 D2 -0.14458 0.00004 0.00428 -0.01772 -0.01343 -0.15801 D3 -1.19415 -0.00023 -0.00365 -0.01557 -0.01922 -1.21338 D4 1.95871 -0.00000 0.00504 -0.01976 -0.01471 1.94399 D5 0.88557 -0.00020 -0.00226 -0.01436 -0.01662 0.86895 D6 -2.24476 0.00003 0.00643 -0.01855 -0.01211 -2.25687 D7 -3.11414 0.00050 0.01145 0.00075 0.01222 -3.10192 D8 -0.00495 0.00028 0.01018 -0.00183 0.00833 0.00338 D9 0.01640 0.00027 0.00294 0.00485 0.00778 0.02417 D10 3.12559 0.00005 0.00166 0.00227 0.00389 3.12947 D11 3.11413 -0.00031 -0.00851 0.00062 -0.00788 3.10625 D12 -0.01243 -0.00023 -0.00795 0.00191 -0.00603 -0.01846 D13 -0.01646 -0.00010 0.00001 -0.00348 -0.00348 -0.01995 D14 3.14017 -0.00001 0.00057 -0.00219 -0.00164 3.13853 D15 -0.00260 -0.00028 -0.00424 -0.00236 -0.00659 -0.00919 D16 3.13325 -0.00015 -0.00078 -0.00429 -0.00508 3.12817 D17 -3.11170 -0.00010 -0.00307 0.00029 -0.00280 -3.11450 D18 0.02415 0.00003 0.00038 -0.00165 -0.00130 0.02286 D19 1.24870 0.00037 -0.00699 -0.00038 -0.00735 1.24135 D20 -2.17815 0.00037 0.02354 -0.00641 0.01712 -2.16102 D21 -1.92574 0.00016 -0.00830 -0.00301 -0.01129 -1.93703 D22 0.93060 0.00016 0.02224 -0.00904 0.01318 0.94378 D23 -0.01157 0.00009 0.00244 -0.00167 0.00077 -0.01080 D24 3.13843 0.00008 0.00182 -0.00064 0.00119 3.13962 D25 3.13566 -0.00004 -0.00091 0.00023 -0.00071 3.13495 D26 0.00248 -0.00004 -0.00153 0.00125 -0.00029 0.00219 D27 0.01169 0.00010 0.00061 0.00311 0.00372 0.01541 D28 -3.13552 -0.00002 -0.00032 0.00127 0.00095 -3.13457 D29 -3.13837 0.00010 0.00123 0.00209 0.00331 -3.13506 D30 -0.00240 -0.00002 0.00030 0.00024 0.00054 -0.00185 D31 0.00233 -0.00009 -0.00184 -0.00054 -0.00236 -0.00003 D32 3.12877 -0.00018 -0.00241 -0.00183 -0.00424 3.12453 D33 -3.13360 0.00003 -0.00090 0.00132 0.00042 -3.13318 D34 -0.00716 -0.00005 -0.00148 0.00003 -0.00145 -0.00861 D35 3.01554 0.00021 0.02739 -0.00894 0.01852 3.03406 D36 -0.11911 0.00039 0.03444 -0.01098 0.02347 -0.09564 D37 0.15864 0.00025 -0.00234 -0.00310 -0.00546 0.15317 D38 -2.97601 0.00043 0.00470 -0.00515 -0.00051 -2.97652 D39 2.81874 0.00007 -0.02007 -0.01297 -0.03302 2.78571 D40 -1.39136 -0.00005 -0.02450 -0.01283 -0.03732 -1.42868 D41 0.69509 0.00001 -0.02092 -0.01353 -0.03443 0.66065 D42 -0.32982 -0.00011 -0.02704 -0.01091 -0.03797 -0.36779 D43 1.74327 -0.00022 -0.03148 -0.01078 -0.04227 1.70101 D44 -2.45347 -0.00017 -0.02789 -0.01148 -0.03938 -2.49285 Item Value Threshold Converged? Maximum Force 0.001163 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.062006 0.001800 NO RMS Displacement 0.015176 0.001200 NO Predicted change in Energy=-4.349018D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246108 -0.497993 -0.017984 2 6 0 -0.116173 -0.186239 1.448146 3 6 0 1.145523 -0.108000 2.063473 4 6 0 1.217037 0.136798 3.437746 5 6 0 0.081016 0.315689 4.211910 6 6 0 -1.162176 0.261309 3.594594 7 6 0 -1.253731 0.013349 2.230883 8 1 0 -2.228082 -0.043154 1.760394 9 1 0 -2.058792 0.405632 4.184628 10 1 0 0.166167 0.501887 5.273562 11 35 0 2.931284 0.226129 4.306047 12 7 0 2.330070 -0.319031 1.307593 13 6 0 2.821054 0.550913 0.373381 14 6 0 4.172532 0.176282 -0.194336 15 1 0 4.313751 0.685461 -1.145008 16 1 0 4.954818 0.503572 0.495578 17 1 0 4.273536 -0.900376 -0.334784 18 8 0 2.218255 1.561752 0.033048 19 1 0 2.956754 -1.042380 1.632074 20 1 0 -1.287576 -0.689311 -0.276119 21 1 0 0.115645 0.331951 -0.628537 22 1 0 0.341669 -1.378689 -0.286533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504530 0.000000 3 C 2.534007 1.405925 0.000000 4 C 3.806024 2.416673 1.397736 0.000000 5 C 4.319849 2.815885 2.434845 1.386318 0.000000 6 C 3.803477 2.429333 2.793957 2.387626 1.389087 7 C 2.516779 1.395189 2.408147 2.752536 2.407785 8 H 2.701430 2.139657 3.387812 3.835979 3.386832 9 H 4.665223 3.407699 3.876952 3.370632 2.141871 10 H 5.400943 3.897056 3.411125 2.146588 1.081215 11 Br 5.414556 4.198172 2.886126 1.923687 2.853228 12 N 2.902736 2.453874 1.420930 2.446257 3.727758 13 C 3.265096 3.213380 2.469409 3.483489 4.722017 14 C 4.473268 4.606752 3.786991 4.682791 6.014561 15 H 4.843869 5.206586 4.578384 5.558085 6.837350 16 H 5.321327 5.205591 4.164498 4.770942 6.131915 17 H 4.548567 4.791490 4.020443 4.964866 6.303052 18 O 3.212202 3.241532 2.839270 3.824252 4.856270 19 H 3.643813 3.195260 2.083201 2.770834 4.095091 20 H 1.089905 2.144378 3.425140 4.555034 4.798487 21 H 1.091993 2.152875 2.915669 4.217322 4.840599 22 H 1.092349 2.154221 2.789867 4.114999 4.814026 6 7 8 9 10 6 C 0.000000 7 C 1.389091 0.000000 8 H 2.143162 1.083472 0.000000 9 H 1.083001 2.149216 2.471230 0.000000 10 H 2.154370 3.393034 4.286240 2.479009 0.000000 11 Br 4.154975 4.676103 5.759507 4.994780 2.942448 12 N 4.214612 3.715720 4.588887 5.297602 4.591873 13 C 5.130906 4.510339 5.269771 6.193513 5.573384 14 C 6.543877 5.945803 6.696042 7.619536 6.786376 15 H 7.254620 6.545628 7.194986 8.312198 7.644227 16 H 6.861502 6.465113 7.313872 7.925239 6.764637 17 H 6.807091 6.161836 6.884449 7.888544 7.091570 18 O 5.079673 4.391210 5.032828 6.071686 5.726899 19 H 4.745173 4.381931 5.281802 5.811021 4.840720 20 H 3.987709 2.603831 2.334406 4.657460 5.859291 21 H 4.412783 3.186374 3.367603 5.282060 5.904762 22 H 4.473733 3.289446 3.546432 5.379340 5.872140 11 12 13 14 15 11 Br 0.000000 12 N 3.106346 0.000000 13 C 3.947594 1.367705 0.000000 14 C 4.668687 2.428125 1.512992 0.000000 15 H 5.642358 3.310475 2.133484 1.087651 0.000000 16 H 4.323348 2.867986 2.137785 1.093194 1.770755 17 H 4.960642 2.610062 2.171967 1.090467 1.781281 18 O 4.533302 2.274711 1.225148 2.406331 2.558672 19 H 2.959712 1.010571 2.035020 2.509787 3.541054 20 H 6.295479 3.966436 4.340604 5.528899 5.832653 21 H 5.682354 3.012650 2.893272 4.083026 4.244504 22 H 5.511201 2.760045 3.210326 4.135449 4.557975 16 17 18 19 20 16 H 0.000000 17 H 1.767686 0.000000 18 O 2.970262 3.228243 0.000000 19 H 2.770172 2.371205 3.143846 0.000000 20 H 6.402029 5.565426 4.177766 4.666926 0.000000 21 H 4.970985 4.346606 2.524099 3.882145 1.770933 22 H 5.043386 3.961147 3.502842 3.260801 1.769122 21 22 21 H 0.000000 22 H 1.759075 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 2.476897 1.866778 -0.536047 2 6 0 1.007050 1.758991 -0.233488 3 6 0 0.353088 0.514523 -0.249619 4 6 0 -1.023059 0.467166 -0.009531 5 6 0 -1.762139 1.609836 0.254934 6 6 0 -1.106790 2.834008 0.293465 7 6 0 0.259421 2.901903 0.051739 8 1 0 0.759743 3.862800 0.068107 9 1 0 -1.669148 3.734991 0.505298 10 1 0 -2.826155 1.543664 0.435256 11 35 0 -1.943814 -1.221406 -0.048339 12 7 0 1.072443 -0.673537 -0.549759 13 6 0 1.989946 -1.256987 0.279935 14 6 0 2.516308 -2.593350 -0.195695 15 1 0 3.461506 -2.801605 0.300505 16 1 0 1.802214 -3.376396 0.072600 17 1 0 2.655013 -2.617492 -1.277035 18 8 0 2.347321 -0.742564 1.332855 19 1 0 0.729794 -1.233844 -1.317810 20 1 0 2.767210 2.911231 -0.648863 21 1 0 3.074925 1.425098 0.263785 22 1 0 2.728404 1.338809 -1.458662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7720478 0.6395419 0.3742834 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 972.1533078477 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= 1.46D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.72D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000443 -0.000123 -0.006520 Ang= -0.75 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10795827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1370 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 992 52. Error on total polarization charges = 0.01818 SCF Done: E(RB3LYP) = -3053.27496798 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 -0.000476036 -0.000222224 -0.000263310 2 6 0.000108631 0.000186332 -0.000375500 3 6 -0.000044358 0.000255473 0.000285136 4 6 0.000324033 -0.000278497 -0.000189212 5 6 -0.000159905 0.000109397 0.000002113 6 6 0.000024431 0.000000922 0.000137276 7 6 0.000067383 0.000018759 -0.000011942 8 1 -0.000022166 0.000015846 0.000090220 9 1 -0.000015744 -0.000005953 -0.000012508 10 1 -0.000007251 -0.000031381 -0.000016655 11 35 -0.000023073 0.000022445 0.000122582 12 7 0.000285520 -0.000296147 -0.000097899 13 6 0.000015000 -0.000462800 0.000389433 14 6 -0.000364723 0.000014949 0.000037738 15 1 -0.000007689 -0.000046694 -0.000015094 16 1 0.000018833 0.000072040 -0.000043096 17 1 0.000171100 -0.000077079 0.000056466 18 8 -0.000131249 0.000576126 -0.000116324 19 1 -0.000019738 0.000100613 -0.000006447 20 1 0.000021868 0.000084988 0.000047954 21 1 -0.000016496 -0.000192648 0.000011310 22 1 0.000251629 0.000155534 -0.000032241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576126 RMS 0.000183632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571588 RMS 0.000128128 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 16 17 18 19 20 21 DE= -5.74D-05 DEPred=-4.35D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.2957D+00 3.3202D-01 Trust test= 1.32D+00 RLast= 1.11D-01 DXMaxT set to 7.70D-01 ITU= 1 1 1 0 1 1 1 1 -1 0 -1 0 0 1 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00234 0.00553 0.00927 0.01556 0.01739 Eigenvalues --- 0.02088 0.02186 0.02197 0.02222 0.02224 Eigenvalues --- 0.02247 0.02283 0.02844 0.03424 0.04306 Eigenvalues --- 0.06747 0.07140 0.07334 0.07450 0.15285 Eigenvalues --- 0.15726 0.15959 0.15984 0.15997 0.16020 Eigenvalues --- 0.16087 0.16240 0.16437 0.17011 0.17416 Eigenvalues --- 0.22026 0.22875 0.23433 0.23806 0.24437 Eigenvalues --- 0.25430 0.26999 0.30839 0.31932 0.33325 Eigenvalues --- 0.34472 0.34592 0.34690 0.34934 0.35086 Eigenvalues --- 0.35467 0.35621 0.35846 0.36187 0.37667 Eigenvalues --- 0.40035 0.43470 0.45060 0.45623 0.47088 Eigenvalues --- 0.47800 0.48629 0.49296 0.62755 1.00771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 RFO step: Lambda=-2.82227191D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.14298 -1.35837 0.28456 -0.06918 Iteration 1 RMS(Cart)= 0.01453519 RMS(Int)= 0.00021379 Iteration 2 RMS(Cart)= 0.00022524 RMS(Int)= 0.00000576 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84315 0.00028 0.00128 -0.00038 0.00089 2.84404 R2 2.05962 -0.00005 -0.00013 0.00014 0.00001 2.05963 R3 2.06357 -0.00016 -0.00025 0.00001 -0.00023 2.06333 R4 2.06424 0.00002 -0.00060 0.00031 -0.00030 2.06394 R5 2.65681 0.00033 -0.00064 0.00101 0.00037 2.65718 R6 2.63652 0.00011 -0.00026 0.00046 0.00021 2.63673 R7 2.64134 -0.00003 0.00193 -0.00168 0.00025 2.64159 R8 2.68517 -0.00012 -0.00245 0.00152 -0.00093 2.68423 R9 2.61976 0.00010 -0.00105 0.00077 -0.00028 2.61948 R10 3.63524 0.00004 0.00148 -0.00100 0.00048 3.63572 R11 2.62499 -0.00011 0.00081 -0.00063 0.00018 2.62517 R12 2.04320 -0.00002 0.00014 -0.00019 -0.00005 2.04315 R13 2.62500 0.00005 -0.00045 0.00028 -0.00017 2.62483 R14 2.04657 0.00001 -0.00001 -0.00000 -0.00001 2.04657 R15 2.04747 -0.00002 0.00007 -0.00008 -0.00001 2.04745 R16 2.58459 -0.00027 -0.00033 -0.00026 -0.00059 2.58400 R17 1.90970 -0.00009 -0.00026 0.00011 -0.00015 1.90956 R18 2.85914 -0.00017 0.00102 -0.00148 -0.00046 2.85868 R19 2.31519 0.00057 0.00050 -0.00011 0.00039 2.31558 R20 2.05536 -0.00001 0.00029 -0.00010 0.00019 2.05555 R21 2.06584 0.00001 0.00031 -0.00029 0.00001 2.06585 R22 2.06068 0.00009 -0.00062 0.00051 -0.00010 2.06058 A1 1.92804 -0.00004 -0.00307 0.00242 -0.00065 1.92739 A2 1.93773 0.00011 0.00489 -0.00360 0.00130 1.93903 A3 1.93924 -0.00006 -0.00049 0.00007 -0.00043 1.93881 A4 1.89394 -0.00002 -0.00235 0.00172 -0.00063 1.89331 A5 1.89064 0.00017 0.00125 0.00043 0.00169 1.89233 A6 1.87240 -0.00015 -0.00026 -0.00102 -0.00128 1.87112 A7 2.11242 0.00038 0.00220 -0.00066 0.00154 2.11397 A8 2.10126 -0.00010 -0.00240 0.00129 -0.00111 2.10016 A9 2.06940 -0.00027 0.00015 -0.00066 -0.00052 2.06888 A10 2.07828 0.00017 -0.00147 0.00150 0.00002 2.07830 A11 2.10254 -0.00007 0.00289 -0.00201 0.00088 2.10341 A12 2.10179 -0.00010 -0.00153 0.00059 -0.00094 2.10085 A13 2.12908 -0.00009 0.00131 -0.00115 0.00015 2.12923 A14 2.09154 0.00026 -0.00027 0.00050 0.00023 2.09177 A15 2.06256 -0.00018 -0.00104 0.00065 -0.00038 2.06218 A16 2.07164 0.00005 -0.00051 0.00051 -0.00001 2.07163 A17 2.10135 -0.00002 0.00095 -0.00065 0.00031 2.10166 A18 2.11016 -0.00003 -0.00045 0.00015 -0.00029 2.10986 A19 2.09701 0.00003 -0.00073 0.00054 -0.00020 2.09681 A20 2.08703 0.00001 -0.00024 0.00019 -0.00005 2.08699 A21 2.09911 -0.00003 0.00095 -0.00072 0.00024 2.09935 A22 2.12066 0.00012 0.00111 -0.00060 0.00051 2.12117 A23 2.07390 0.00004 -0.00093 0.00102 0.00009 2.07399 A24 2.08850 -0.00016 -0.00021 -0.00040 -0.00061 2.08789 A25 2.17506 -0.00040 0.00677 -0.00601 0.00074 2.17580 A26 2.04032 0.00021 -0.00243 0.00281 0.00035 2.04067 A27 2.03979 0.00017 0.00018 0.00078 0.00094 2.04073 A28 2.00365 -0.00007 -0.00064 0.00061 -0.00005 2.00361 A29 2.13876 0.00016 0.00134 -0.00034 0.00098 2.13974 A30 2.14071 -0.00009 -0.00070 -0.00025 -0.00096 2.13975 A31 1.90502 -0.00001 -0.00097 0.00036 -0.00061 1.90441 A32 1.90527 -0.00003 -0.00065 -0.00050 -0.00115 1.90411 A33 1.95577 0.00020 0.00254 0.00021 0.00275 1.95852 A34 1.89499 -0.00003 -0.00235 0.00057 -0.00178 1.89322 A35 1.91518 -0.00005 0.00032 -0.00012 0.00020 1.91538 A36 1.88662 -0.00008 0.00098 -0.00053 0.00045 1.88707 D1 2.96781 -0.00005 -0.01944 -0.00466 -0.02410 2.94371 D2 -0.15801 0.00003 -0.01654 -0.00239 -0.01893 -0.17694 D3 -1.21338 -0.00003 -0.02120 -0.00326 -0.02446 -1.23784 D4 1.94399 0.00005 -0.01830 -0.00099 -0.01929 1.92470 D5 0.86895 -0.00019 -0.01864 -0.00686 -0.02550 0.84345 D6 -2.25687 -0.00012 -0.01574 -0.00459 -0.02033 -2.27720 D7 -3.10192 0.00011 0.01100 -0.00329 0.00771 -3.09421 D8 0.00338 0.00008 0.00713 -0.00088 0.00626 0.00964 D9 0.02417 0.00003 0.00813 -0.00550 0.00263 0.02680 D10 3.12947 0.00000 0.00426 -0.00309 0.00118 3.13065 D11 3.10625 -0.00007 -0.00673 0.00142 -0.00530 3.10095 D12 -0.01846 -0.00005 -0.00476 0.00032 -0.00443 -0.02289 D13 -0.01995 0.00000 -0.00391 0.00363 -0.00028 -0.02023 D14 3.13853 0.00002 -0.00195 0.00254 0.00059 3.13912 D15 -0.00919 -0.00006 -0.00656 0.00302 -0.00354 -0.01273 D16 3.12817 -0.00002 -0.00542 0.00309 -0.00232 3.12585 D17 -3.11450 -0.00003 -0.00279 0.00066 -0.00213 -3.11664 D18 0.02286 0.00001 -0.00165 0.00073 -0.00091 0.02194 D19 1.24135 0.00001 -0.00722 0.00298 -0.00424 1.23711 D20 -2.16102 -0.00001 0.01321 -0.00783 0.00538 -2.15564 D21 -1.93703 -0.00002 -0.01113 0.00544 -0.00569 -1.94271 D22 0.94378 -0.00004 0.00930 -0.00536 0.00394 0.94772 D23 -0.01080 0.00004 0.00043 0.00153 0.00196 -0.00884 D24 3.13962 0.00002 0.00103 -0.00056 0.00047 3.14009 D25 3.13495 0.00000 -0.00070 0.00146 0.00076 3.13571 D26 0.00219 -0.00002 -0.00010 -0.00063 -0.00073 0.00146 D27 0.01541 -0.00000 0.00399 -0.00351 0.00048 0.01589 D28 -3.13457 -0.00002 0.00108 -0.00140 -0.00032 -3.13489 D29 -3.13506 0.00002 0.00340 -0.00142 0.00198 -3.13308 D30 -0.00185 0.00001 0.00048 0.00069 0.00118 -0.00067 D31 -0.00003 -0.00002 -0.00225 0.00095 -0.00130 -0.00133 D32 3.12453 -0.00003 -0.00424 0.00207 -0.00217 3.12237 D33 -3.13318 0.00000 0.00069 -0.00118 -0.00049 -3.13367 D34 -0.00861 -0.00001 -0.00130 -0.00006 -0.00136 -0.00997 D35 3.03406 0.00003 0.01370 -0.00530 0.00840 3.04246 D36 -0.09564 0.00002 0.01839 -0.00790 0.01050 -0.08514 D37 0.15317 0.00004 -0.00636 0.00523 -0.00114 0.15203 D38 -2.97652 0.00004 -0.00168 0.00263 0.00096 -2.97557 D39 2.78571 -0.00005 -0.03255 -0.00406 -0.03662 2.74910 D40 -1.42868 -0.00011 -0.03634 -0.00345 -0.03979 -1.46847 D41 0.66065 -0.00011 -0.03396 -0.00430 -0.03826 0.62239 D42 -0.36779 -0.00004 -0.03725 -0.00145 -0.03870 -0.40649 D43 1.70101 -0.00010 -0.04104 -0.00084 -0.04188 1.65913 D44 -2.49285 -0.00010 -0.03865 -0.00170 -0.04035 -2.53320 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.057284 0.001800 NO RMS Displacement 0.014537 0.001200 NO Predicted change in Energy=-1.359641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245829 -0.496157 -0.019022 2 6 0 -0.114888 -0.181440 1.446871 3 6 0 1.146208 -0.106469 2.064275 4 6 0 1.216058 0.132094 3.439866 5 6 0 0.079509 0.312020 4.212747 6 6 0 -1.162988 0.262821 3.593386 7 6 0 -1.252943 0.018308 2.229039 8 1 0 -2.227000 -0.036092 1.757712 9 1 0 -2.060064 0.407740 4.182568 10 1 0 0.163204 0.493702 5.275270 11 35 0 2.929089 0.213097 4.311938 12 7 0 2.331857 -0.316008 1.310639 13 6 0 2.823779 0.553484 0.376959 14 6 0 4.171280 0.173618 -0.196059 15 1 0 4.295507 0.655148 -1.163477 16 1 0 4.958252 0.531906 0.472816 17 1 0 4.283730 -0.905536 -0.304601 18 8 0 2.226541 1.569559 0.041715 19 1 0 2.955052 -1.044019 1.631146 20 1 0 -1.284810 -0.707590 -0.271441 21 1 0 0.096148 0.339786 -0.632560 22 1 0 0.358781 -1.364423 -0.290031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505003 0.000000 3 C 2.535695 1.406120 0.000000 4 C 3.807324 2.416971 1.397870 0.000000 5 C 4.320516 2.816267 2.434936 1.386168 0.000000 6 C 3.803514 2.429693 2.794091 2.387576 1.389182 7 C 2.516492 1.395298 2.408037 2.752274 2.407653 8 H 2.700645 2.139805 3.387841 3.835698 3.386497 9 H 4.664958 3.408061 3.877081 3.370543 2.141926 10 H 5.401542 3.897408 3.411303 2.146618 1.081188 11 Br 5.416674 4.198817 2.886655 1.923940 2.853021 12 N 2.906014 2.454227 1.420436 2.445284 3.726892 13 C 3.268186 3.212568 2.469173 3.484786 4.722562 14 C 4.471106 4.603969 3.786637 4.685618 6.016587 15 H 4.822760 5.192821 4.573459 5.563035 6.840772 16 H 5.327408 5.214825 4.179946 4.792416 6.151225 17 H 4.556979 4.789553 4.011749 4.950588 6.290020 18 O 3.222342 3.243880 2.840236 3.825547 4.856816 19 H 3.642643 3.194140 2.082911 2.771066 4.095394 20 H 1.089909 2.144329 3.424436 4.553373 4.796760 21 H 1.091869 2.154123 2.928257 4.228710 4.845415 22 H 1.092192 2.154215 2.783029 4.109333 4.812844 6 7 8 9 10 6 C 0.000000 7 C 1.389000 0.000000 8 H 2.142702 1.083465 0.000000 9 H 1.082997 2.149273 2.470785 0.000000 10 H 2.154257 3.392786 4.285671 2.478772 0.000000 11 Br 4.154983 4.676088 5.759463 4.994624 2.942255 12 N 4.214253 3.715646 4.589271 5.297241 4.590968 13 C 5.130711 4.509576 5.269198 6.193207 5.574556 14 C 6.543873 5.943688 6.693220 7.619504 6.789887 15 H 7.250989 6.534526 7.180129 8.308712 7.652415 16 H 6.876042 6.475110 7.321300 7.939423 6.786568 17 H 6.798978 6.158537 6.884670 7.880553 7.076126 18 O 5.080437 4.392901 5.035553 6.072188 5.727558 19 H 4.745152 4.381009 5.280682 5.811088 4.841346 20 H 3.986656 2.603909 2.335828 4.656519 5.857119 21 H 4.410212 3.179960 3.354355 5.276298 5.910215 22 H 4.477124 3.294741 3.555837 5.384748 5.870558 11 12 13 14 15 11 Br 0.000000 12 N 3.105549 0.000000 13 C 3.951078 1.367392 0.000000 14 C 4.676178 2.427622 1.512748 0.000000 15 H 5.660626 3.304590 2.132900 1.087751 0.000000 16 H 4.354079 2.884243 2.136734 1.093202 1.769711 17 H 4.939517 2.601221 2.173643 1.090413 1.781444 18 O 4.535236 2.275219 1.225353 2.405659 2.563056 19 H 2.961023 1.010493 2.035248 2.510086 3.534673 20 H 6.293804 3.966937 4.346404 5.527307 5.813151 21 H 5.699971 3.033889 2.916293 4.101810 4.244519 22 H 5.502107 2.748518 3.193659 4.112123 4.509921 16 17 18 19 20 16 H 0.000000 17 H 1.767936 0.000000 18 O 2.953780 3.236983 0.000000 19 H 2.799657 2.351953 3.144489 0.000000 20 H 6.408283 5.572156 4.196792 4.659340 0.000000 21 H 4.989873 4.381122 2.550601 3.900335 1.770437 22 H 5.033204 3.951711 3.493828 3.245644 1.770075 21 22 21 H 0.000000 22 H 1.758018 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 2.474517 1.870583 -0.542481 2 6 0 1.006053 1.758845 -0.232378 3 6 0 0.352809 0.513765 -0.247267 4 6 0 -1.023776 0.465922 -0.009009 5 6 0 -1.763345 1.607853 0.256492 6 6 0 -1.108632 2.832450 0.295719 7 6 0 0.257281 2.901093 0.053040 8 1 0 0.756300 3.862680 0.068060 9 1 0 -1.671524 3.732968 0.508093 10 1 0 -2.827496 1.541437 0.435773 11 35 0 -1.944558 -1.222876 -0.049883 12 7 0 1.071676 -0.674401 -0.545812 13 6 0 1.992448 -1.255007 0.281737 14 6 0 2.525805 -2.586922 -0.197785 15 1 0 3.490146 -2.773564 0.269560 16 1 0 1.835259 -3.378586 0.104712 17 1 0 2.629068 -2.623219 -1.282691 18 8 0 2.346599 -0.743463 1.337383 19 1 0 0.732044 -1.233304 -1.316120 20 1 0 2.756292 2.914619 -0.678467 21 1 0 3.079526 1.451043 0.263825 22 1 0 2.726430 1.323592 -1.453647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7720413 0.6386036 0.3741153 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 971.9546674256 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= 1.46D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.74D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 -0.000108 -0.000592 Ang= 0.07 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10795827. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 450. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1530 712. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 450. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1026 508. Error on total polarization charges = 0.01818 SCF Done: E(RB3LYP) = -3053.27499315 A.U. after 10 cycles NFock= 10 Conv=0.31D-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 -0.000237129 -0.000007181 0.000006030 2 6 0.000093397 -0.000123296 -0.000311233 3 6 -0.000194264 0.000315685 0.000487543 4 6 0.000336042 -0.000017946 -0.000203255 5 6 -0.000286753 -0.000006606 0.000039467 6 6 0.000150205 0.000051459 0.000139439 7 6 -0.000002626 0.000050615 -0.000034528 8 1 -0.000016880 -0.000000727 0.000046254 9 1 -0.000023595 -0.000018723 -0.000028705 10 1 0.000024438 -0.000004321 -0.000005533 11 35 -0.000083984 0.000018372 0.000052743 12 7 0.000136080 -0.000471835 -0.000342264 13 6 0.000098531 -0.000278028 0.000436628 14 6 -0.000183644 0.000021132 -0.000017301 15 1 0.000018523 -0.000067890 -0.000058672 16 1 -0.000008611 0.000112842 -0.000037522 17 1 0.000128773 -0.000020638 0.000042360 18 8 -0.000246349 0.000222090 -0.000084555 19 1 0.000011881 0.000075986 -0.000082009 20 1 0.000070893 0.000050521 0.000005631 21 1 0.000078371 0.000035242 -0.000013772 22 1 0.000136703 0.000063247 -0.000036744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487543 RMS 0.000162127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000658168 RMS 0.000135846 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 16 17 18 19 20 21 22 DE= -2.52D-05 DEPred=-1.36D-05 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 1.2957D+00 3.3874D-01 Trust test= 1.85D+00 RLast= 1.13D-01 DXMaxT set to 7.70D-01 ITU= 1 1 1 1 0 1 1 1 1 -1 0 -1 0 0 1 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00077 0.00532 0.00860 0.01639 0.01917 Eigenvalues --- 0.02087 0.02194 0.02196 0.02223 0.02236 Eigenvalues --- 0.02247 0.02275 0.02874 0.03648 0.04515 Eigenvalues --- 0.06668 0.07119 0.07292 0.07437 0.15287 Eigenvalues --- 0.15709 0.15955 0.15965 0.15995 0.16027 Eigenvalues --- 0.16038 0.16155 0.16393 0.17059 0.17490 Eigenvalues --- 0.22020 0.22819 0.22897 0.23794 0.24432 Eigenvalues --- 0.25384 0.26589 0.30906 0.31992 0.33362 Eigenvalues --- 0.34424 0.34562 0.34605 0.34888 0.35040 Eigenvalues --- 0.35261 0.35630 0.35776 0.35889 0.38959 Eigenvalues --- 0.42671 0.43576 0.45310 0.45713 0.46935 Eigenvalues --- 0.47790 0.48913 0.50308 0.70533 0.97910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 RFO step: Lambda=-4.44303606D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.36300 -0.57651 -1.13339 0.45369 -0.10679 Iteration 1 RMS(Cart)= 0.02824609 RMS(Int)= 0.00085213 Iteration 2 RMS(Cart)= 0.00088580 RMS(Int)= 0.00000780 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84404 0.00000 0.00202 -0.00091 0.00112 2.84516 R2 2.05963 -0.00008 -0.00016 -0.00000 -0.00016 2.05947 R3 2.06333 0.00006 -0.00052 0.00034 -0.00018 2.06315 R4 2.06394 0.00004 -0.00091 0.00030 -0.00061 2.06333 R5 2.65718 -0.00003 0.00025 0.00014 0.00039 2.65757 R6 2.63673 0.00005 -0.00016 0.00014 -0.00002 2.63671 R7 2.64159 -0.00007 0.00123 -0.00091 0.00032 2.64191 R8 2.68423 0.00010 -0.00220 0.00109 -0.00112 2.68312 R9 2.61948 0.00017 -0.00063 0.00052 -0.00011 2.61937 R10 3.63572 -0.00005 0.00145 -0.00088 0.00057 3.63629 R11 2.62517 -0.00010 0.00051 -0.00041 0.00011 2.62528 R12 2.04315 -0.00000 0.00004 -0.00006 -0.00002 2.04313 R13 2.62483 0.00008 -0.00024 0.00018 -0.00006 2.62477 R14 2.04657 0.00000 0.00002 -0.00002 0.00000 2.04657 R15 2.04745 -0.00001 0.00005 -0.00004 0.00002 2.04747 R16 2.58400 -0.00027 -0.00082 -0.00001 -0.00083 2.58317 R17 1.90956 -0.00007 -0.00047 0.00011 -0.00036 1.90920 R18 2.85868 -0.00002 -0.00005 -0.00054 -0.00059 2.85809 R19 2.31558 0.00033 0.00125 -0.00035 0.00090 2.31648 R20 2.05555 0.00002 0.00038 0.00002 0.00040 2.05595 R21 2.06585 0.00001 0.00025 -0.00016 0.00010 2.06595 R22 2.06058 0.00003 -0.00041 0.00015 -0.00026 2.06032 A1 1.92739 0.00005 -0.00331 0.00166 -0.00165 1.92574 A2 1.93903 -0.00007 0.00466 -0.00282 0.00184 1.94087 A3 1.93881 -0.00001 -0.00077 0.00060 -0.00017 1.93864 A4 1.89331 0.00002 -0.00229 0.00136 -0.00093 1.89238 A5 1.89233 0.00006 0.00380 -0.00099 0.00280 1.89513 A6 1.87112 -0.00006 -0.00208 0.00020 -0.00188 1.86924 A7 2.11397 -0.00008 0.00393 -0.00128 0.00265 2.11662 A8 2.10016 0.00019 -0.00317 0.00130 -0.00187 2.09829 A9 2.06888 -0.00011 -0.00088 0.00002 -0.00087 2.06801 A10 2.07830 0.00020 -0.00047 0.00067 0.00018 2.07849 A11 2.10341 -0.00051 0.00212 -0.00144 0.00068 2.10410 A12 2.10085 0.00031 -0.00177 0.00081 -0.00095 2.09989 A13 2.12923 -0.00014 0.00077 -0.00063 0.00012 2.12936 A14 2.09177 0.00023 0.00086 0.00004 0.00091 2.09268 A15 2.06218 -0.00009 -0.00162 0.00059 -0.00103 2.06115 A16 2.07163 0.00002 -0.00036 0.00026 -0.00010 2.07153 A17 2.10166 -0.00003 0.00099 -0.00060 0.00038 2.10205 A18 2.10986 0.00002 -0.00062 0.00034 -0.00027 2.10959 A19 2.09681 0.00004 -0.00065 0.00034 -0.00032 2.09649 A20 2.08699 0.00002 -0.00011 0.00018 0.00007 2.08706 A21 2.09935 -0.00006 0.00074 -0.00051 0.00023 2.09958 A22 2.12117 -0.00001 0.00146 -0.00058 0.00087 2.12204 A23 2.07399 0.00005 -0.00023 0.00033 0.00010 2.07409 A24 2.08789 -0.00005 -0.00126 0.00026 -0.00100 2.08689 A25 2.17580 -0.00066 0.00400 -0.00322 0.00081 2.17661 A26 2.04067 0.00037 -0.00075 0.00120 0.00047 2.04114 A27 2.04073 0.00028 0.00086 0.00015 0.00103 2.04176 A28 2.00361 0.00026 -0.00029 0.00094 0.00062 2.00423 A29 2.13974 -0.00022 0.00207 -0.00095 0.00110 2.14084 A30 2.13975 -0.00004 -0.00178 0.00005 -0.00175 2.13799 A31 1.90441 0.00005 -0.00100 0.00022 -0.00079 1.90362 A32 1.90411 -0.00008 -0.00170 -0.00050 -0.00220 1.90191 A33 1.95852 0.00015 0.00513 -0.00010 0.00502 1.96355 A34 1.89322 -0.00003 -0.00358 0.00035 -0.00324 1.88998 A35 1.91538 -0.00007 0.00025 -0.00015 0.00010 1.91548 A36 1.88707 -0.00003 0.00061 0.00020 0.00081 1.88788 D1 2.94371 0.00005 -0.04523 0.00124 -0.04399 2.89972 D2 -0.17694 -0.00002 -0.03831 -0.00127 -0.03958 -0.21652 D3 -1.23784 0.00006 -0.04724 0.00220 -0.04505 -1.28289 D4 1.92470 -0.00001 -0.04032 -0.00031 -0.04064 1.88406 D5 0.84345 -0.00006 -0.04730 0.00099 -0.04631 0.79714 D6 -2.27720 -0.00013 -0.04038 -0.00152 -0.04190 -2.31909 D7 -3.09421 -0.00012 0.01528 -0.00597 0.00932 -3.08489 D8 0.00964 -0.00006 0.01124 -0.00456 0.00669 0.01633 D9 0.02680 -0.00005 0.00846 -0.00349 0.00497 0.03177 D10 3.13065 0.00001 0.00442 -0.00208 0.00234 3.13299 D11 3.10095 0.00009 -0.00970 0.00404 -0.00564 3.09531 D12 -0.02289 0.00007 -0.00730 0.00318 -0.00410 -0.02699 D13 -0.02023 0.00002 -0.00300 0.00161 -0.00139 -0.02162 D14 3.13912 0.00000 -0.00060 0.00075 0.00015 3.13926 D15 -0.01273 0.00005 -0.00845 0.00314 -0.00532 -0.01805 D16 3.12585 0.00003 -0.00649 0.00244 -0.00405 3.12181 D17 -3.11664 0.00001 -0.00451 0.00178 -0.00273 -3.11937 D18 0.02194 -0.00001 -0.00255 0.00108 -0.00146 0.02048 D19 1.23711 -0.00017 -0.00975 0.00242 -0.00734 1.22977 D20 -2.15564 -0.00017 0.01038 -0.00637 0.00402 -2.15162 D21 -1.94271 -0.00011 -0.01381 0.00384 -0.00998 -1.95269 D22 0.94772 -0.00012 0.00633 -0.00495 0.00139 0.94910 D23 -0.00884 -0.00002 0.00257 -0.00074 0.00183 -0.00702 D24 3.14009 -0.00002 0.00106 -0.00045 0.00061 3.14070 D25 3.13571 -0.00001 0.00062 -0.00005 0.00057 3.13629 D26 0.00146 -0.00000 -0.00089 0.00024 -0.00064 0.00082 D27 0.01589 -0.00001 0.00313 -0.00124 0.00190 0.01778 D28 -3.13489 0.00000 0.00027 -0.00031 -0.00004 -3.13493 D29 -3.13308 -0.00002 0.00466 -0.00153 0.00312 -3.12996 D30 -0.00067 -0.00000 0.00180 -0.00061 0.00119 0.00052 D31 -0.00133 0.00001 -0.00289 0.00079 -0.00210 -0.00343 D32 3.12237 0.00003 -0.00530 0.00166 -0.00364 3.11873 D33 -3.13367 -0.00000 -0.00001 -0.00014 -0.00015 -3.13382 D34 -0.00997 0.00002 -0.00242 0.00073 -0.00169 -0.01166 D35 3.04246 -0.00006 0.01377 -0.00405 0.00970 3.05216 D36 -0.08514 -0.00014 0.01911 -0.00719 0.01191 -0.07323 D37 0.15203 -0.00007 -0.00619 0.00460 -0.00159 0.15044 D38 -2.97557 -0.00015 -0.00085 0.00145 0.00062 -2.97495 D39 2.74910 -0.00010 -0.06742 -0.00356 -0.07099 2.67811 D40 -1.46847 -0.00015 -0.07330 -0.00331 -0.07662 -1.54509 D41 0.62239 -0.00014 -0.07043 -0.00346 -0.07390 0.54849 D42 -0.40649 -0.00002 -0.07276 -0.00042 -0.07317 -0.47966 D43 1.65913 -0.00007 -0.07864 -0.00017 -0.07880 1.58033 D44 -2.53320 -0.00007 -0.07577 -0.00032 -0.07608 -2.60928 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.116973 0.001800 NO RMS Displacement 0.028256 0.001200 NO Predicted change in Energy=-2.241856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245421 -0.489936 -0.021092 2 6 0 -0.112746 -0.174549 1.445108 3 6 0 1.147245 -0.105579 2.065925 4 6 0 1.214578 0.122838 3.443535 5 6 0 0.077079 0.304639 4.214473 6 6 0 -1.164050 0.265635 3.591529 7 6 0 -1.251353 0.026947 2.226009 8 1 0 -2.224891 -0.022762 1.753074 9 1 0 -2.061949 0.412103 4.179073 10 1 0 0.158551 0.478847 5.278410 11 35 0 2.925090 0.189030 4.322440 12 7 0 2.334214 -0.313915 1.315152 13 6 0 2.827161 0.554336 0.381500 14 6 0 4.170048 0.168994 -0.197838 15 1 0 4.261801 0.593407 -1.195393 16 1 0 4.961238 0.590038 0.428214 17 1 0 4.310685 -0.911243 -0.242702 18 8 0 2.236083 1.576161 0.051109 19 1 0 2.953281 -1.047020 1.631423 20 1 0 -1.278521 -0.738702 -0.263026 21 1 0 0.058337 0.359033 -0.636680 22 1 0 0.390014 -1.332751 -0.300488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505594 0.000000 3 C 2.538284 1.406324 0.000000 4 C 3.809295 2.417424 1.398040 0.000000 5 C 4.321500 2.816920 2.435116 1.386110 0.000000 6 C 3.803393 2.430252 2.794164 2.387502 1.389238 7 C 2.515656 1.395289 2.407584 2.751796 2.407454 8 H 2.698929 2.139869 3.387630 3.835206 3.385963 9 H 4.664207 3.408536 3.877152 3.370507 2.142018 10 H 5.402449 3.898042 3.411617 2.146789 1.081179 11 Br 5.420277 4.199962 2.887800 1.924242 2.852400 12 N 2.910506 2.454369 1.419845 2.444249 3.726034 13 C 3.270068 3.210232 2.468784 3.487502 4.724085 14 C 4.467862 4.599958 3.786469 4.690045 6.019907 15 H 4.782015 5.167075 4.563468 5.570157 6.845578 16 H 5.336433 5.231059 4.208625 4.831966 6.186454 17 H 4.580907 4.791468 3.998275 4.923773 6.266434 18 O 3.229835 3.244260 2.841356 3.829383 4.859184 19 H 3.643192 3.193187 2.082515 2.770452 4.095322 20 H 1.089822 2.143600 3.421870 4.549328 4.793142 21 H 1.091772 2.155881 2.950536 4.247451 4.851495 22 H 1.091868 2.154369 2.771148 4.100775 4.812884 6 7 8 9 10 6 C 0.000000 7 C 1.388971 0.000000 8 H 2.142073 1.083474 0.000000 9 H 1.082997 2.149388 2.470047 0.000000 10 H 2.154135 3.392521 4.284904 2.478631 0.000000 11 Br 4.154655 4.675892 5.759236 4.994083 2.941362 12 N 4.213742 3.715123 4.589334 5.296734 4.590142 13 C 5.130048 4.507175 5.266639 6.192349 5.577357 14 C 6.543794 5.940269 6.688652 7.619333 6.795396 15 H 7.243060 6.513197 7.151944 8.301058 7.665501 16 H 6.901518 6.491951 7.332887 7.964029 6.826607 17 H 6.786684 6.157190 6.891028 7.868532 7.046648 18 O 5.080645 4.392319 5.035229 6.071919 5.731049 19 H 4.745260 4.380169 5.279903 5.811376 4.841415 20 H 3.984895 2.604275 2.339411 4.655142 5.852787 21 H 4.402352 3.165526 3.327134 5.262120 5.917153 22 H 4.485281 3.305458 3.573642 5.396583 5.870227 11 12 13 14 15 11 Br 0.000000 12 N 3.105780 0.000000 13 C 3.959047 1.366953 0.000000 14 C 4.688628 2.427473 1.512437 0.000000 15 H 5.691818 3.292667 2.132208 1.087962 0.000000 16 H 4.412675 2.916341 2.134887 1.093252 1.767858 17 H 4.896018 2.586531 2.176785 1.090277 1.781567 18 O 4.543472 2.275922 1.225829 2.404644 2.573539 19 H 2.961450 1.010304 2.035327 2.511057 3.520527 20 H 6.289477 3.965217 4.352469 5.524045 5.773993 21 H 5.730624 3.072804 2.956555 4.139428 4.246905 22 H 5.487612 2.725478 3.156879 4.068713 4.416070 16 17 18 19 20 16 H 0.000000 17 H 1.768387 0.000000 18 O 2.922519 3.252303 0.000000 19 H 2.856495 2.318043 3.145289 0.000000 20 H 6.417005 5.591906 4.220156 4.646735 0.000000 21 H 5.022529 4.455478 2.587863 3.937255 1.769697 22 H 5.012406 3.943687 3.463143 3.222462 1.771527 21 22 21 H 0.000000 22 H 1.756464 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 2.473720 1.871643 -0.551181 2 6 0 1.006850 1.756369 -0.232096 3 6 0 0.352738 0.511483 -0.244125 4 6 0 -1.024457 0.465023 -0.008130 5 6 0 -1.763005 1.607275 0.258534 6 6 0 -1.107054 2.831228 0.299142 7 6 0 0.258519 2.898631 0.054385 8 1 0 0.757209 3.860429 0.067315 9 1 0 -1.669016 3.732119 0.512396 10 1 0 -2.827434 1.542157 0.436574 11 35 0 -1.948752 -1.222135 -0.051500 12 7 0 1.069594 -0.677742 -0.540473 13 6 0 1.995996 -1.253893 0.283171 14 6 0 2.535958 -2.581873 -0.198884 15 1 0 3.533789 -2.729020 0.208967 16 1 0 1.891893 -3.383371 0.172575 17 1 0 2.568994 -2.648842 -1.286601 18 8 0 2.349808 -0.743612 1.340094 19 1 0 0.731281 -1.236214 -1.311425 20 1 0 2.741633 2.912674 -0.730597 21 1 0 3.087154 1.493905 0.269173 22 1 0 2.729585 1.288655 -1.438218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7726065 0.6366680 0.3737024 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 971.6197227651 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= 1.47D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.78D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000316 -0.000378 -0.000183 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= 10704963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1355. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 869 202. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 968 2. Error on total polarization charges = 0.01818 SCF Done: E(RB3LYP) = -3053.27501981 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 0.000107980 0.000254680 0.000388891 2 6 0.000095780 -0.000290564 -0.000274032 3 6 -0.000303683 0.000241771 0.000625271 4 6 0.000256847 0.000307952 -0.000104302 5 6 -0.000346346 -0.000082984 0.000006458 6 6 0.000265347 0.000019298 0.000062013 7 6 -0.000241602 0.000072565 0.000084839 8 1 -0.000005326 -0.000017671 -0.000011866 9 1 -0.000026573 -0.000025297 -0.000050119 10 1 0.000065818 0.000021268 -0.000010772 11 35 -0.000127724 0.000008348 -0.000098900 12 7 0.000002226 -0.000602808 -0.000551410 13 6 0.000045695 0.000148257 0.000388506 14 6 0.000118045 0.000058340 -0.000002584 15 1 0.000022740 -0.000096327 -0.000135179 16 1 -0.000094023 0.000164203 -0.000044705 17 1 0.000040172 0.000043579 0.000001122 18 8 -0.000184355 -0.000422029 0.000031407 19 1 0.000072565 0.000013690 -0.000143073 20 1 0.000084509 -0.000028924 -0.000122741 21 1 0.000181020 0.000328172 0.000011179 22 1 -0.000029112 -0.000115519 -0.000050000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625271 RMS 0.000204718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931020 RMS 0.000247829 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 18 19 20 21 22 23 DE= -2.67D-05 DEPred=-2.24D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 1.2957D+00 6.4071D-01 Trust test= 1.19D+00 RLast= 2.14D-01 DXMaxT set to 7.70D-01 ITU= 1 1 1 1 1 0 1 1 1 1 -1 0 -1 0 0 1 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00047 0.00522 0.00858 0.01638 0.01790 Eigenvalues --- 0.02104 0.02178 0.02195 0.02225 0.02233 Eigenvalues --- 0.02248 0.02299 0.02878 0.03459 0.04676 Eigenvalues --- 0.06639 0.07090 0.07254 0.07451 0.15293 Eigenvalues --- 0.15688 0.15894 0.15970 0.15994 0.16005 Eigenvalues --- 0.16038 0.16248 0.16399 0.17111 0.17498 Eigenvalues --- 0.21949 0.22021 0.22880 0.23684 0.24438 Eigenvalues --- 0.25406 0.26328 0.30953 0.31896 0.33432 Eigenvalues --- 0.34229 0.34521 0.34580 0.34789 0.34943 Eigenvalues --- 0.35113 0.35630 0.35656 0.35875 0.39131 Eigenvalues --- 0.42461 0.43503 0.45334 0.45830 0.46926 Eigenvalues --- 0.47747 0.49042 0.51985 0.73947 1.02273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 RFO step: Lambda=-3.77109280D-05. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.27030 0.56922 -0.21040 -0.96956 0.34044 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.02620629 RMS(Int)= 0.00075339 Iteration 2 RMS(Cart)= 0.00077739 RMS(Int)= 0.00001470 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84516 -0.00035 0.00202 -0.00111 0.00091 2.84607 R2 2.05947 -0.00005 -0.00020 0.00003 -0.00017 2.05930 R3 2.06315 0.00030 -0.00055 0.00046 -0.00009 2.06306 R4 2.06333 0.00009 -0.00106 0.00031 -0.00075 2.06258 R5 2.65757 -0.00038 0.00057 -0.00002 0.00054 2.65811 R6 2.63671 0.00011 -0.00026 0.00015 -0.00011 2.63660 R7 2.64191 -0.00018 0.00073 -0.00087 -0.00014 2.64177 R8 2.68312 0.00036 -0.00144 0.00128 -0.00016 2.68296 R9 2.61937 0.00017 -0.00017 0.00051 0.00034 2.61971 R10 3.63629 -0.00016 0.00126 -0.00094 0.00032 3.63661 R11 2.62528 -0.00004 0.00010 -0.00036 -0.00026 2.62502 R12 2.04313 -0.00000 0.00003 -0.00005 -0.00002 2.04311 R13 2.62477 0.00004 0.00004 0.00016 0.00020 2.62498 R14 2.04657 -0.00001 0.00004 -0.00001 0.00003 2.04659 R15 2.04747 0.00001 0.00004 -0.00002 0.00002 2.04748 R16 2.58317 -0.00025 -0.00057 -0.00003 -0.00061 2.58256 R17 1.90920 -0.00001 -0.00051 0.00012 -0.00040 1.90880 R18 2.85809 0.00010 -0.00015 -0.00041 -0.00056 2.85753 R19 2.31648 -0.00027 0.00137 -0.00041 0.00096 2.31744 R20 2.05595 0.00009 0.00029 0.00006 0.00035 2.05630 R21 2.06595 -0.00003 0.00022 -0.00016 0.00006 2.06601 R22 2.06032 -0.00004 -0.00016 0.00008 -0.00008 2.06025 A1 1.92574 0.00026 -0.00325 0.00176 -0.00149 1.92425 A2 1.94087 -0.00036 0.00377 -0.00295 0.00082 1.94169 A3 1.93864 0.00008 -0.00012 0.00070 0.00057 1.93921 A4 1.89238 0.00006 -0.00222 0.00127 -0.00094 1.89145 A5 1.89513 -0.00013 0.00427 -0.00121 0.00306 1.89819 A6 1.86924 0.00009 -0.00244 0.00043 -0.00201 1.86724 A7 2.11662 -0.00065 0.00440 -0.00150 0.00291 2.11953 A8 2.09829 0.00055 -0.00327 0.00138 -0.00188 2.09641 A9 2.06801 0.00010 -0.00123 0.00018 -0.00106 2.06695 A10 2.07849 0.00019 -0.00004 0.00062 0.00056 2.07905 A11 2.10410 -0.00081 0.00181 -0.00150 0.00033 2.10442 A12 2.09989 0.00063 -0.00185 0.00093 -0.00091 2.09899 A13 2.12936 -0.00017 0.00051 -0.00063 -0.00013 2.12923 A14 2.09268 0.00003 0.00150 -0.00001 0.00149 2.09417 A15 2.06115 0.00013 -0.00201 0.00064 -0.00136 2.05978 A16 2.07153 0.00001 -0.00030 0.00025 -0.00005 2.07148 A17 2.10205 -0.00007 0.00071 -0.00062 0.00009 2.10214 A18 2.10959 0.00006 -0.00040 0.00037 -0.00004 2.10955 A19 2.09649 0.00007 -0.00060 0.00037 -0.00023 2.09626 A20 2.08706 0.00002 0.00010 0.00017 0.00026 2.08732 A21 2.09958 -0.00010 0.00049 -0.00053 -0.00004 2.09954 A22 2.12204 -0.00020 0.00153 -0.00069 0.00083 2.12287 A23 2.07409 0.00009 -0.00003 0.00031 0.00028 2.07438 A24 2.08689 0.00012 -0.00153 0.00039 -0.00114 2.08576 A25 2.17661 -0.00093 0.00304 -0.00318 -0.00007 2.17654 A26 2.04114 0.00054 -0.00077 0.00113 0.00043 2.04158 A27 2.04176 0.00038 0.00011 0.00023 0.00041 2.04217 A28 2.00423 0.00065 -0.00056 0.00124 0.00066 2.00489 A29 2.14084 -0.00061 0.00231 -0.00116 0.00113 2.14198 A30 2.13799 -0.00004 -0.00182 -0.00002 -0.00185 2.13614 A31 1.90362 0.00010 -0.00055 0.00022 -0.00035 1.90327 A32 1.90191 -0.00017 -0.00158 -0.00051 -0.00210 1.89981 A33 1.96355 0.00008 0.00478 -0.00020 0.00458 1.96812 A34 1.88998 0.00000 -0.00291 0.00039 -0.00252 1.88746 A35 1.91548 -0.00009 -0.00009 -0.00021 -0.00031 1.91517 A36 1.88788 0.00008 0.00009 0.00033 0.00042 1.88829 D1 2.89972 0.00016 -0.04158 0.00280 -0.03879 2.86093 D2 -0.21652 -0.00005 -0.03782 -0.00006 -0.03787 -0.25439 D3 -1.28289 0.00017 -0.04404 0.00364 -0.04042 -1.32330 D4 1.88406 -0.00004 -0.04027 0.00077 -0.03950 1.84456 D5 0.79714 0.00010 -0.04471 0.00270 -0.04202 0.75512 D6 -2.31909 -0.00011 -0.04095 -0.00017 -0.04110 -2.36020 D7 -3.08489 -0.00038 0.01064 -0.00693 0.00373 -3.08116 D8 0.01633 -0.00021 0.00860 -0.00539 0.00322 0.01955 D9 0.03177 -0.00017 0.00691 -0.00410 0.00282 0.03459 D10 3.13299 0.00000 0.00487 -0.00255 0.00231 3.13530 D11 3.09531 0.00025 -0.00597 0.00452 -0.00141 3.09390 D12 -0.02699 0.00019 -0.00396 0.00361 -0.00032 -0.02731 D13 -0.02162 0.00006 -0.00233 0.00176 -0.00058 -0.02220 D14 3.13926 0.00000 -0.00033 0.00085 0.00051 3.13977 D15 -0.01805 0.00019 -0.00718 0.00384 -0.00335 -0.02140 D16 3.12181 0.00012 -0.00457 0.00265 -0.00192 3.11988 D17 -3.11937 0.00005 -0.00524 0.00236 -0.00288 -3.12224 D18 0.02048 -0.00002 -0.00262 0.00117 -0.00145 0.01904 D19 1.22977 -0.00036 -0.01066 0.00498 -0.00569 1.22408 D20 -2.15162 -0.00035 0.00223 -0.00400 -0.00176 -2.15338 D21 -1.95269 -0.00019 -0.01269 0.00654 -0.00616 -1.95886 D22 0.94910 -0.00018 0.00020 -0.00245 -0.00224 0.94686 D23 -0.00702 -0.00007 0.00253 -0.00104 0.00148 -0.00553 D24 3.14070 -0.00005 0.00130 -0.00072 0.00057 3.14127 D25 3.13629 -0.00000 -0.00005 0.00013 0.00008 3.13637 D26 0.00082 0.00002 -0.00127 0.00044 -0.00083 -0.00001 D27 0.01778 -0.00005 0.00226 -0.00142 0.00083 0.01861 D28 -3.13493 0.00001 -0.00014 -0.00028 -0.00041 -3.13534 D29 -3.12996 -0.00008 0.00349 -0.00174 0.00175 -3.12821 D30 0.00052 -0.00001 0.00110 -0.00060 0.00050 0.00101 D31 -0.00343 0.00006 -0.00233 0.00105 -0.00127 -0.00470 D32 3.11873 0.00011 -0.00433 0.00196 -0.00235 3.11638 D33 -3.13382 -0.00001 0.00009 -0.00010 -0.00001 -3.13384 D34 -0.01166 0.00004 -0.00192 0.00081 -0.00110 -0.01276 D35 3.05216 -0.00017 0.00442 -0.00440 -0.00001 3.05215 D36 -0.07323 -0.00031 0.01185 -0.00823 0.00362 -0.06961 D37 0.15044 -0.00020 -0.00842 0.00448 -0.00394 0.14650 D38 -2.97495 -0.00034 -0.00098 0.00065 -0.00031 -2.97526 D39 2.67811 -0.00015 -0.06018 -0.00431 -0.06450 2.61361 D40 -1.54509 -0.00019 -0.06492 -0.00401 -0.06894 -1.61402 D41 0.54849 -0.00015 -0.06285 -0.00406 -0.06692 0.48157 D42 -0.47966 -0.00002 -0.06760 -0.00049 -0.06809 -0.54775 D43 1.58033 -0.00006 -0.07234 -0.00019 -0.07252 1.50781 D44 -2.60928 -0.00002 -0.07027 -0.00024 -0.07051 -2.67979 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.117171 0.001800 NO RMS Displacement 0.026212 0.001200 NO Predicted change in Energy=-1.452860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248382 -0.483014 -0.023778 2 6 0 -0.112119 -0.170580 1.443218 3 6 0 1.147483 -0.108113 2.066160 4 6 0 1.214386 0.113464 3.444830 5 6 0 0.076761 0.298733 4.215077 6 6 0 -1.163619 0.268501 3.590459 7 6 0 -1.250152 0.033932 2.224067 8 1 0 -2.223851 -0.010957 1.750961 9 1 0 -2.061685 0.417341 4.177174 10 1 0 0.157679 0.468025 5.279837 11 35 0 2.923066 0.167793 4.328471 12 7 0 2.335027 -0.316704 1.316523 13 6 0 2.828534 0.551027 0.383155 14 6 0 4.171656 0.166486 -0.195395 15 1 0 4.236952 0.535159 -1.217101 16 1 0 4.959476 0.646961 0.390912 17 1 0 4.344799 -0.909813 -0.180697 18 8 0 2.240179 1.575287 0.053556 19 1 0 2.952301 -1.051723 1.631183 20 1 0 -1.275379 -0.764026 -0.255784 21 1 0 0.019857 0.378463 -0.638403 22 1 0 0.413504 -1.300693 -0.314667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506075 0.000000 3 C 2.541029 1.406611 0.000000 4 C 3.811394 2.418005 1.397964 0.000000 5 C 4.322585 2.817647 2.435121 1.386288 0.000000 6 C 3.803307 2.430862 2.794015 2.387499 1.389102 7 C 2.514674 1.395231 2.407024 2.751461 2.407268 8 H 2.697224 2.140000 3.387430 3.834860 3.385350 9 H 4.663337 3.408956 3.877015 3.370655 2.142069 10 H 5.403489 3.898750 3.411651 2.146996 1.081166 11 Br 5.424362 4.201372 2.889095 1.924411 2.851570 12 N 2.915145 2.454776 1.419763 2.443475 3.725606 13 C 3.271429 3.208098 2.468381 3.488666 4.724355 14 C 4.470798 4.598846 3.786245 4.690361 6.019793 15 H 4.751728 5.146823 4.553946 5.572014 6.846287 16 H 5.345147 5.243738 4.231770 4.861762 6.211795 17 H 4.615635 4.800800 3.989225 4.898063 6.244963 18 O 3.230406 3.242301 2.842251 3.832743 4.860887 19 H 3.647835 3.194122 2.082540 2.768993 4.094993 20 H 1.089733 2.142886 3.419343 4.545708 4.790234 21 H 1.091723 2.156853 2.970346 4.262619 4.854469 22 H 1.091470 2.154899 2.762120 4.095738 4.815614 6 7 8 9 10 6 C 0.000000 7 C 1.389078 0.000000 8 H 2.141481 1.083482 0.000000 9 H 1.083011 2.149469 2.469059 0.000000 10 H 2.153981 3.392367 4.284166 2.478712 0.000000 11 Br 4.154009 4.675702 5.759016 4.993286 2.939829 12 N 4.213522 3.714847 4.589726 5.296530 4.589607 13 C 5.128734 4.504667 5.264344 6.190857 5.578337 14 C 6.542801 5.938633 6.687473 7.618191 6.795667 15 H 7.235324 6.496244 7.130892 8.293668 7.671713 16 H 6.919004 6.503517 7.340488 7.980302 6.854987 17 H 6.778843 6.162550 6.905534 7.861006 7.017680 18 O 5.079686 4.389681 5.032387 6.070511 5.733833 19 H 4.745793 4.380727 5.281107 5.812081 4.840684 20 H 3.983991 2.605194 2.343872 4.654571 5.849333 21 H 4.392719 3.150454 3.300747 5.246343 5.920522 22 H 4.494406 3.315741 3.589690 5.408774 5.873012 11 12 13 14 15 11 Br 0.000000 12 N 3.106824 0.000000 13 C 3.965013 1.366632 0.000000 14 C 4.693010 2.427462 1.512140 0.000000 15 H 5.710922 3.280586 2.131833 1.088149 0.000000 16 H 4.458805 2.945019 2.133114 1.093285 1.766422 17 H 4.849244 2.575389 2.179688 1.090235 1.781491 18 O 4.552173 2.276777 1.226339 2.403602 2.585254 19 H 2.960311 1.010095 2.035117 2.511423 3.504461 20 H 6.285748 3.963241 4.356571 5.526272 5.744372 21 H 5.756983 3.108860 2.993665 4.180745 4.259500 22 H 5.478420 2.705784 3.122210 4.036154 4.336300 16 17 18 19 20 16 H 0.000000 17 H 1.768647 0.000000 18 O 2.893125 3.264969 0.000000 19 H 2.907327 2.289563 3.145983 0.000000 20 H 6.425147 5.622569 4.234055 4.638609 0.000000 21 H 5.052863 4.535887 2.615536 3.974379 1.768986 22 H 4.995704 3.952950 3.426892 3.208397 1.773077 21 22 21 H 0.000000 22 H 1.754801 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 2.481322 1.864148 -0.556204 2 6 0 1.014664 1.750927 -0.233164 3 6 0 0.354819 0.508733 -0.243696 4 6 0 -1.022539 0.468012 -0.008043 5 6 0 -1.755914 1.613278 0.260886 6 6 0 -1.094593 2.834156 0.302317 7 6 0 0.270932 2.895661 0.055137 8 1 0 0.772609 3.855930 0.066786 9 1 0 -1.652182 3.737461 0.516902 10 1 0 -2.820562 1.552775 0.439163 11 35 0 -1.956579 -1.213947 -0.052144 12 7 0 1.065815 -0.684205 -0.538839 13 6 0 1.994031 -1.260219 0.282322 14 6 0 2.527270 -2.591887 -0.196097 15 1 0 3.550812 -2.710931 0.153558 16 1 0 1.923180 -3.391745 0.240451 17 1 0 2.494696 -2.694200 -1.281032 18 8 0 2.353245 -0.749599 1.337850 19 1 0 0.724065 -1.242909 -1.307831 20 1 0 2.740854 2.899995 -0.773415 21 1 0 3.097679 1.522580 0.277639 22 1 0 2.742486 1.248568 -1.418852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7731563 0.6353409 0.3733620 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 971.3801894111 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= 1.48D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.82D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.000404 -0.000445 0.001909 Ang= 0.23 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= 10716300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 870 202. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1030 482. Error on total polarization charges = 0.01818 SCF Done: E(RB3LYP) = -3053.27503582 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.000449925 0.000519085 0.000714175 2 6 0.000093467 -0.000278575 -0.000168548 3 6 -0.000243030 0.000092695 0.000299409 4 6 -0.000001231 0.000572702 0.000200798 5 6 -0.000210778 -0.000173720 -0.000056926 6 6 0.000257952 -0.000033644 -0.000125753 7 6 -0.000471964 0.000067516 0.000297709 8 1 0.000013063 -0.000020718 -0.000087014 9 1 -0.000012801 -0.000021352 -0.000058990 10 1 0.000087024 0.000035430 -0.000011336 11 35 -0.000125990 -0.000022013 -0.000269248 12 7 -0.000286148 -0.000548332 -0.000640544 13 6 0.000120941 0.000758700 0.000473213 14 6 0.000372477 -0.000022939 -0.000052264 15 1 0.000025996 -0.000109659 -0.000215301 16 1 -0.000199827 0.000211528 -0.000067222 17 1 -0.000085392 0.000100734 -0.000038352 18 8 -0.000073312 -0.001118728 0.000166005 19 1 0.000138920 -0.000041639 -0.000134253 20 1 0.000099642 -0.000152731 -0.000235992 21 1 0.000213627 0.000557748 0.000057665 22 1 -0.000162562 -0.000372089 -0.000047231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118728 RMS 0.000303152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001145216 RMS 0.000350283 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 21 22 23 24 DE= -1.60D-05 DEPred=-1.45D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 1.2957D+00 5.8568D-01 Trust test= 1.10D+00 RLast= 1.95D-01 DXMaxT set to 7.70D-01 ITU= 1 1 1 1 1 1 0 1 1 1 1 -1 0 -1 0 0 1 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00036 0.00531 0.00854 0.01637 0.01770 Eigenvalues --- 0.02113 0.02178 0.02195 0.02227 0.02233 Eigenvalues --- 0.02248 0.02316 0.02880 0.03444 0.04833 Eigenvalues --- 0.06670 0.07062 0.07283 0.07465 0.15292 Eigenvalues --- 0.15700 0.15925 0.15969 0.15994 0.16006 Eigenvalues --- 0.16038 0.16308 0.16439 0.17194 0.17548 Eigenvalues --- 0.21668 0.22023 0.22904 0.23681 0.24439 Eigenvalues --- 0.25407 0.26373 0.30984 0.31914 0.33601 Eigenvalues --- 0.34192 0.34521 0.34594 0.34809 0.34941 Eigenvalues --- 0.35124 0.35630 0.35656 0.35875 0.39219 Eigenvalues --- 0.42604 0.43505 0.45337 0.45872 0.46945 Eigenvalues --- 0.47735 0.49124 0.53045 0.77005 1.10916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 RFO step: Lambda=-2.98453578D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.06074 -2.00000 1.52731 -0.41263 -0.17542 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01831154 RMS(Int)= 0.00039135 Iteration 2 RMS(Cart)= 0.00040389 RMS(Int)= 0.00000947 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84607 -0.00065 0.00065 -0.00059 0.00006 2.84613 R2 2.05930 -0.00000 -0.00003 -0.00004 -0.00007 2.05923 R3 2.06306 0.00046 -0.00010 0.00015 0.00005 2.06311 R4 2.06258 0.00019 -0.00048 0.00017 -0.00031 2.06227 R5 2.65811 -0.00069 0.00030 -0.00013 0.00017 2.65828 R6 2.63660 0.00019 0.00002 -0.00003 -0.00000 2.63660 R7 2.64177 -0.00017 0.00006 -0.00014 -0.00008 2.64169 R8 2.68296 0.00039 -0.00017 0.00034 0.00018 2.68314 R9 2.61971 0.00004 0.00005 0.00018 0.00023 2.61993 R10 3.63661 -0.00024 0.00035 -0.00042 -0.00006 3.63655 R11 2.62502 0.00009 -0.00009 -0.00011 -0.00020 2.62482 R12 2.04311 0.00000 -0.00002 0.00002 -0.00000 2.04310 R13 2.62498 -0.00008 0.00005 0.00002 0.00007 2.62504 R14 2.04659 -0.00002 0.00001 -0.00001 0.00001 2.04660 R15 2.04748 0.00003 -0.00000 0.00003 0.00003 2.04752 R16 2.58256 -0.00023 -0.00030 -0.00012 -0.00041 2.58215 R17 1.90880 0.00007 -0.00020 -0.00003 -0.00022 1.90858 R18 2.85753 0.00020 -0.00014 -0.00015 -0.00029 2.85724 R19 2.31744 -0.00094 0.00042 -0.00000 0.00041 2.31786 R20 2.05630 0.00017 0.00017 0.00027 0.00044 2.05674 R21 2.06601 -0.00009 0.00003 -0.00010 -0.00007 2.06594 R22 2.06025 -0.00011 -0.00002 -0.00010 -0.00012 2.06013 A1 1.92425 0.00044 -0.00084 0.00031 -0.00052 1.92373 A2 1.94169 -0.00059 0.00074 -0.00105 -0.00031 1.94138 A3 1.93921 0.00011 0.00042 0.00038 0.00080 1.94001 A4 1.89145 0.00011 -0.00088 0.00048 -0.00040 1.89104 A5 1.89819 -0.00033 0.00170 -0.00077 0.00093 1.89912 A6 1.86724 0.00026 -0.00114 0.00065 -0.00049 1.86675 A7 2.11953 -0.00115 0.00180 -0.00044 0.00135 2.12088 A8 2.09641 0.00083 -0.00125 0.00038 -0.00088 2.09553 A9 2.06695 0.00032 -0.00054 0.00010 -0.00044 2.06651 A10 2.07905 0.00010 0.00013 0.00019 0.00031 2.07936 A11 2.10442 -0.00089 0.00085 -0.00071 0.00014 2.10456 A12 2.09899 0.00079 -0.00096 0.00052 -0.00043 2.09855 A13 2.12923 -0.00014 0.00010 -0.00023 -0.00013 2.12910 A14 2.09417 -0.00026 0.00071 0.00002 0.00073 2.09490 A15 2.05978 0.00040 -0.00081 0.00021 -0.00060 2.05919 A16 2.07148 0.00001 -0.00004 0.00005 0.00000 2.07148 A17 2.10214 -0.00009 0.00008 -0.00024 -0.00015 2.10199 A18 2.10955 0.00008 -0.00004 0.00019 0.00015 2.10971 A19 2.09626 0.00008 -0.00020 0.00015 -0.00005 2.09621 A20 2.08732 0.00002 0.00013 0.00006 0.00020 2.08752 A21 2.09954 -0.00010 0.00006 -0.00021 -0.00015 2.09938 A22 2.12287 -0.00037 0.00054 -0.00023 0.00031 2.12318 A23 2.07438 0.00010 0.00007 0.00001 0.00008 2.07446 A24 2.08576 0.00028 -0.00061 0.00022 -0.00039 2.08536 A25 2.17654 -0.00098 0.00092 -0.00155 -0.00069 2.17585 A26 2.04158 0.00058 -0.00022 0.00050 0.00022 2.04180 A27 2.04217 0.00040 0.00014 -0.00004 0.00005 2.04221 A28 2.00489 0.00094 -0.00005 0.00112 0.00106 2.00595 A29 2.14198 -0.00094 0.00099 -0.00077 0.00022 2.14219 A30 2.13614 0.00000 -0.00100 -0.00027 -0.00128 2.13487 A31 1.90327 0.00013 -0.00022 0.00014 -0.00007 1.90320 A32 1.89981 -0.00025 -0.00099 -0.00041 -0.00140 1.89841 A33 1.96812 -0.00003 0.00221 0.00016 0.00236 1.97049 A34 1.88746 0.00003 -0.00112 -0.00025 -0.00138 1.88608 A35 1.91517 -0.00009 -0.00022 -0.00031 -0.00053 1.91464 A36 1.88829 0.00022 0.00020 0.00066 0.00086 1.88916 D1 2.86093 0.00018 -0.01714 -0.00492 -0.02206 2.83886 D2 -0.25439 -0.00008 -0.01648 -0.00661 -0.02309 -0.27748 D3 -1.32330 0.00022 -0.01832 -0.00480 -0.02312 -1.34642 D4 1.84456 -0.00004 -0.01766 -0.00648 -0.02414 1.82042 D5 0.75512 0.00023 -0.01899 -0.00442 -0.02341 0.73171 D6 -2.36020 -0.00002 -0.01833 -0.00610 -0.02443 -2.38463 D7 -3.08116 -0.00050 0.00188 -0.00271 -0.00082 -3.08198 D8 0.01955 -0.00028 0.00228 -0.00269 -0.00041 0.01915 D9 0.03459 -0.00024 0.00122 -0.00104 0.00018 0.03477 D10 3.13530 -0.00002 0.00162 -0.00103 0.00059 3.13590 D11 3.09390 0.00030 -0.00070 0.00176 0.00106 3.09496 D12 -0.02731 0.00023 -0.00015 0.00156 0.00141 -0.02590 D13 -0.02220 0.00007 -0.00009 0.00013 0.00004 -0.02216 D14 3.13977 -0.00000 0.00046 -0.00007 0.00039 3.14017 D15 -0.02140 0.00027 -0.00180 0.00154 -0.00025 -0.02164 D16 3.11988 0.00015 -0.00050 0.00049 -0.00001 3.11988 D17 -3.12224 0.00009 -0.00223 0.00156 -0.00068 -3.12292 D18 0.01904 -0.00003 -0.00093 0.00050 -0.00044 0.01860 D19 1.22408 -0.00045 -0.00292 0.00005 -0.00287 1.22121 D20 -2.15338 -0.00041 0.00052 -0.00549 -0.00497 -2.15835 D21 -1.95886 -0.00024 -0.00249 0.00006 -0.00243 -1.96129 D22 0.94686 -0.00021 0.00095 -0.00548 -0.00453 0.94234 D23 -0.00553 -0.00011 0.00114 -0.00106 0.00008 -0.00545 D24 3.14127 -0.00007 0.00052 -0.00051 0.00001 3.14128 D25 3.13637 0.00001 -0.00013 -0.00002 -0.00015 3.13621 D26 -0.00001 0.00004 -0.00076 0.00053 -0.00023 -0.00024 D27 0.01861 -0.00007 0.00004 0.00010 0.00014 0.01875 D28 -3.13534 0.00003 -0.00043 0.00023 -0.00020 -3.13554 D29 -3.12821 -0.00010 0.00067 -0.00046 0.00021 -3.12801 D30 0.00101 -0.00001 0.00020 -0.00033 -0.00013 0.00089 D31 -0.00470 0.00008 -0.00055 0.00036 -0.00020 -0.00489 D32 3.11638 0.00015 -0.00110 0.00055 -0.00055 3.11584 D33 -3.13384 -0.00002 -0.00009 0.00022 0.00014 -3.13370 D34 -0.01276 0.00006 -0.00063 0.00042 -0.00021 -0.01297 D35 3.05215 -0.00011 -0.00093 -0.00126 -0.00219 3.04996 D36 -0.06961 -0.00039 0.00294 -0.00540 -0.00245 -0.07205 D37 0.14650 -0.00017 -0.00431 0.00421 -0.00011 0.14638 D38 -2.97526 -0.00045 -0.00044 0.00007 -0.00037 -2.97563 D39 2.61361 -0.00024 -0.02907 -0.01827 -0.04734 2.56627 D40 -1.61402 -0.00028 -0.03110 -0.01872 -0.04983 -1.66385 D41 0.48157 -0.00020 -0.03012 -0.01807 -0.04820 0.43337 D42 -0.54775 0.00003 -0.03291 -0.01415 -0.04706 -0.59481 D43 1.50781 -0.00000 -0.03495 -0.01461 -0.04955 1.45825 D44 -2.67979 0.00007 -0.03396 -0.01396 -0.04792 -2.72771 Item Value Threshold Converged? Maximum Force 0.001145 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.084926 0.001800 NO RMS Displacement 0.018314 0.001200 NO Predicted change in Energy=-1.450579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250050 -0.476443 -0.025637 2 6 0 -0.112027 -0.168656 1.442210 3 6 0 1.147374 -0.110925 2.066215 4 6 0 1.214326 0.107538 3.445338 5 6 0 0.076716 0.294613 4.215388 6 6 0 -1.163297 0.269307 3.590062 7 6 0 -1.249691 0.037598 2.223137 8 1 0 -2.223451 -0.003902 1.749807 9 1 0 -2.061389 0.419398 4.176427 10 1 0 0.157690 0.461426 5.280533 11 35 0 2.922114 0.155484 4.330996 12 7 0 2.335092 -0.320655 1.316996 13 6 0 2.829042 0.547096 0.384201 14 6 0 4.173240 0.165036 -0.193093 15 1 0 4.220174 0.491756 -1.230216 16 1 0 4.956218 0.687703 0.362749 17 1 0 4.370748 -0.905563 -0.135757 18 8 0 2.240127 1.570763 0.052951 19 1 0 2.952488 -1.054942 1.632744 20 1 0 -1.272877 -0.775570 -0.253206 21 1 0 -0.002265 0.393446 -0.637037 22 1 0 0.426170 -1.278959 -0.325049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506107 0.000000 3 C 2.542094 1.406701 0.000000 4 C 3.812230 2.418268 1.397924 0.000000 5 C 4.322915 2.817935 2.435100 1.386409 0.000000 6 C 3.803083 2.431100 2.793902 2.387510 1.388995 7 C 2.514062 1.395230 2.406783 2.751372 2.407172 8 H 2.696258 2.140063 3.387333 3.834782 3.385110 9 H 4.662706 3.409071 3.876906 3.370765 2.142098 10 H 5.403821 3.899035 3.411583 2.147011 1.081165 11 Br 5.426067 4.201924 2.889621 1.924377 2.851142 12 N 2.917172 2.455031 1.419856 2.443217 3.725519 13 C 3.270536 3.206489 2.467827 3.488708 4.724092 14 C 4.472699 4.598814 3.786357 4.690060 6.019386 15 H 4.729833 5.132833 4.546623 5.571674 6.845561 16 H 5.348953 5.252209 4.248164 4.882694 6.229517 17 H 4.641987 4.809187 3.983750 4.879919 6.229895 18 O 3.224626 3.238556 2.841727 3.834265 4.861562 19 H 3.652552 3.195788 2.082667 2.767320 4.094070 20 H 1.089697 2.142511 3.417467 4.543709 4.789053 21 H 1.091749 2.156681 2.980542 4.269383 4.854074 22 H 1.091308 2.155374 2.757278 4.093823 4.818072 6 7 8 9 10 6 C 0.000000 7 C 1.389113 0.000000 8 H 2.141286 1.083500 0.000000 9 H 1.083015 2.149411 2.468590 0.000000 10 H 2.153975 3.392347 4.283968 2.478936 0.000000 11 Br 4.153616 4.675567 5.758887 4.992879 2.938922 12 N 4.213504 3.714850 4.589986 5.296515 4.589375 13 C 5.127717 4.503037 5.262714 6.189799 5.578309 14 C 6.542306 5.938232 6.687381 7.617612 6.795077 15 H 7.229545 6.484700 7.116636 8.288248 7.674278 16 H 6.931022 6.511297 7.345059 7.991429 6.874712 17 H 6.774046 6.167922 6.917499 7.856388 6.996764 18 O 5.078212 4.386243 5.028162 6.068916 5.735397 19 H 4.745989 4.381839 5.282871 5.812311 4.839073 20 H 3.984280 2.606541 2.347578 4.655250 5.847986 21 H 4.385405 3.140589 3.284597 5.235466 5.920122 22 H 4.500181 3.321910 3.598790 5.416240 5.875676 11 12 13 14 15 11 Br 0.000000 12 N 3.107330 0.000000 13 C 3.967268 1.366413 0.000000 14 C 4.693910 2.427973 1.511988 0.000000 15 H 5.720587 3.271365 2.131819 1.088381 0.000000 16 H 4.490859 2.966087 2.131926 1.093250 1.765699 17 H 4.814170 2.568365 2.181154 1.090173 1.781296 18 O 4.557388 2.276903 1.226556 2.402818 2.594486 19 H 2.957467 1.009976 2.034853 2.512422 3.492255 20 H 6.283289 3.961051 4.356773 5.527074 5.721387 21 H 5.769746 3.129125 3.013774 4.205247 4.265034 22 H 5.474132 2.694187 3.100211 4.017844 4.283599 16 17 18 19 20 16 H 0.000000 17 H 1.769118 0.000000 18 O 2.872789 3.272208 0.000000 19 H 2.943575 2.271865 3.146034 0.000000 20 H 6.428234 5.646343 4.235588 4.635576 0.000000 21 H 5.066825 4.589330 2.624973 3.997537 1.768723 22 H 4.986197 3.966730 3.399153 3.203969 1.773506 21 22 21 H 0.000000 22 H 1.754375 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 2.486961 1.857632 -0.556455 2 6 0 1.019919 1.747195 -0.234043 3 6 0 0.356060 0.507038 -0.244369 4 6 0 -1.021268 0.470268 -0.008133 5 6 0 -1.751072 1.617779 0.261561 6 6 0 -1.086063 2.836529 0.303022 7 6 0 0.279519 2.893906 0.054971 8 1 0 0.783714 3.852881 0.066233 9 1 0 -1.640636 3.741605 0.517982 10 1 0 -2.815811 1.560309 0.440291 11 35 0 -1.961375 -1.208279 -0.051771 12 7 0 1.063090 -0.688384 -0.539439 13 6 0 1.991525 -1.264865 0.280781 14 6 0 2.519186 -2.600173 -0.193176 15 1 0 3.558767 -2.700240 0.113140 16 1 0 1.945594 -3.396281 0.288903 17 1 0 2.440221 -2.728498 -1.272887 18 8 0 2.356326 -0.751836 1.333473 19 1 0 0.716966 -1.248393 -1.305363 20 1 0 2.743488 2.889429 -0.795261 21 1 0 3.102263 1.536753 0.286371 22 1 0 2.752720 1.223727 -1.404092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7736970 0.6347967 0.3731930 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 971.3297828834 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= 1.49D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.83D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000350 -0.000327 0.001373 Ang= 0.17 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10637067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 941. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1269 893. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 941. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1317 591. Error on total polarization charges = 0.01818 SCF Done: E(RB3LYP) = -3053.27505648 A.U. after 9 cycles NFock= 9 Conv=0.80D-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 0.000554519 0.000557770 0.000762786 2 6 0.000089400 -0.000224972 -0.000078173 3 6 -0.000163662 0.000006018 0.000078131 4 6 -0.000176656 0.000613008 0.000360617 5 6 -0.000062741 -0.000185065 -0.000089801 6 6 0.000190205 -0.000061592 -0.000227830 7 6 -0.000544284 0.000049867 0.000390652 8 1 0.000026926 -0.000017242 -0.000111867 9 1 -0.000002428 -0.000015904 -0.000050751 10 1 0.000077362 0.000035795 -0.000012049 11 35 -0.000094218 -0.000037699 -0.000325073 12 7 -0.000404960 -0.000455115 -0.000535585 13 6 0.000067121 0.001012984 0.000298655 14 6 0.000469160 -0.000068068 -0.000031980 15 1 0.000013911 -0.000118687 -0.000201218 16 1 -0.000232969 0.000211369 -0.000100650 17 1 -0.000130913 0.000116565 -0.000078123 18 8 0.000043078 -0.001306886 0.000265538 19 1 0.000179161 -0.000077881 -0.000078462 20 1 0.000080717 -0.000186294 -0.000274174 21 1 0.000221632 0.000593594 0.000069164 22 1 -0.000200361 -0.000441564 -0.000029806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306886 RMS 0.000333755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001282703 RMS 0.000368371 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 22 23 24 25 DE= -2.07D-05 DEPred=-1.45D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.2957D+00 3.9565D-01 Trust test= 1.42D+00 RLast= 1.32D-01 DXMaxT set to 7.70D-01 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 -1 0 -1 0 0 1 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00027 0.00579 0.00837 0.01521 0.01685 Eigenvalues --- 0.02107 0.02189 0.02206 0.02229 0.02234 Eigenvalues --- 0.02247 0.02342 0.02876 0.03312 0.04560 Eigenvalues --- 0.06676 0.07069 0.07381 0.07472 0.15287 Eigenvalues --- 0.15703 0.15965 0.15978 0.15996 0.16005 Eigenvalues --- 0.16039 0.16351 0.16546 0.17055 0.17411 Eigenvalues --- 0.20928 0.22043 0.22971 0.23616 0.24438 Eigenvalues --- 0.25425 0.26608 0.30889 0.31982 0.33739 Eigenvalues --- 0.34016 0.34519 0.34610 0.34863 0.34949 Eigenvalues --- 0.35126 0.35623 0.35649 0.35874 0.39297 Eigenvalues --- 0.41185 0.43494 0.45296 0.45854 0.46991 Eigenvalues --- 0.47684 0.49137 0.53489 0.66598 1.08860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 RFO step: Lambda=-7.70005771D-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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.89348 -0.10652 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05640965 RMS(Int)= 0.00388816 Iteration 2 RMS(Cart)= 0.00403020 RMS(Int)= 0.00001339 Iteration 3 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000420 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84613 -0.00068 0.00022 -0.00071 -0.00049 2.84564 R2 2.05923 0.00003 -0.00015 0.00012 -0.00003 2.05920 R3 2.06311 0.00048 0.00009 0.00029 0.00038 2.06349 R4 2.06227 0.00021 -0.00069 0.00015 -0.00054 2.06174 R5 2.65828 -0.00077 0.00040 0.00003 0.00043 2.65871 R6 2.63660 0.00022 -0.00002 0.00037 0.00035 2.63696 R7 2.64169 -0.00014 -0.00017 0.00003 -0.00014 2.64155 R8 2.68314 0.00035 0.00034 0.00053 0.00087 2.68400 R9 2.61993 -0.00004 0.00049 -0.00004 0.00045 2.62039 R10 3.63655 -0.00023 -0.00009 -0.00051 -0.00060 3.63594 R11 2.62482 0.00018 -0.00043 -0.00002 -0.00045 2.62437 R12 2.04310 -0.00000 -0.00001 -0.00001 -0.00002 2.04309 R13 2.62504 -0.00014 0.00015 -0.00023 -0.00008 2.62497 R14 2.04660 -0.00003 0.00002 -0.00000 0.00001 2.04661 R15 2.04752 0.00002 0.00007 0.00002 0.00009 2.04760 R16 2.58215 -0.00011 -0.00089 0.00001 -0.00088 2.58126 R17 1.90858 0.00014 -0.00049 0.00009 -0.00041 1.90817 R18 2.85724 0.00023 -0.00063 -0.00005 -0.00068 2.85656 R19 2.31786 -0.00118 0.00092 -0.00025 0.00067 2.31853 R20 2.05674 0.00016 0.00091 0.00053 0.00144 2.05819 R21 2.06594 -0.00012 -0.00013 -0.00033 -0.00045 2.06549 R22 2.06013 -0.00014 -0.00024 -0.00031 -0.00055 2.05958 A1 1.92373 0.00048 -0.00121 0.00116 -0.00005 1.92368 A2 1.94138 -0.00063 -0.00053 -0.00159 -0.00212 1.93926 A3 1.94001 0.00009 0.00166 0.00062 0.00228 1.94229 A4 1.89104 0.00012 -0.00090 0.00027 -0.00063 1.89041 A5 1.89912 -0.00038 0.00218 -0.00103 0.00115 1.90027 A6 1.86675 0.00031 -0.00119 0.00054 -0.00065 1.86610 A7 2.12088 -0.00128 0.00301 -0.00027 0.00273 2.12361 A8 2.09553 0.00089 -0.00197 0.00020 -0.00177 2.09376 A9 2.06651 0.00040 -0.00100 0.00012 -0.00088 2.06563 A10 2.07936 0.00005 0.00068 0.00007 0.00075 2.08011 A11 2.10456 -0.00086 0.00031 -0.00028 0.00003 2.10459 A12 2.09855 0.00082 -0.00096 0.00025 -0.00072 2.09784 A13 2.12910 -0.00011 -0.00028 -0.00018 -0.00046 2.12863 A14 2.09490 -0.00039 0.00162 -0.00034 0.00128 2.09618 A15 2.05919 0.00050 -0.00134 0.00053 -0.00081 2.05837 A16 2.07148 0.00001 -0.00001 0.00015 0.00014 2.07162 A17 2.10199 -0.00008 -0.00030 -0.00037 -0.00066 2.10133 A18 2.10971 0.00007 0.00030 0.00022 0.00052 2.11023 A19 2.09621 0.00008 -0.00012 0.00018 0.00006 2.09627 A20 2.08752 0.00001 0.00043 0.00009 0.00052 2.08804 A21 2.09938 -0.00008 -0.00031 -0.00027 -0.00058 2.09880 A22 2.12318 -0.00041 0.00070 -0.00028 0.00043 2.12361 A23 2.07446 0.00009 0.00019 -0.00013 0.00006 2.07452 A24 2.08536 0.00033 -0.00091 0.00041 -0.00050 2.08487 A25 2.17585 -0.00090 -0.00138 -0.00219 -0.00359 2.17226 A26 2.04180 0.00053 0.00049 0.00061 0.00108 2.04288 A27 2.04221 0.00037 0.00014 0.00028 0.00040 2.04261 A28 2.00595 0.00096 0.00220 0.00227 0.00447 2.01042 A29 2.14219 -0.00097 0.00055 -0.00085 -0.00030 2.14189 A30 2.13487 0.00001 -0.00275 -0.00136 -0.00411 2.13076 A31 1.90320 0.00011 -0.00018 -0.00052 -0.00071 1.90248 A32 1.89841 -0.00025 -0.00303 -0.00110 -0.00413 1.89427 A33 1.97049 -0.00005 0.00522 0.00179 0.00700 1.97749 A34 1.88608 0.00003 -0.00302 -0.00124 -0.00428 1.88180 A35 1.91464 -0.00009 -0.00110 -0.00131 -0.00241 1.91222 A36 1.88916 0.00026 0.00176 0.00226 0.00403 1.89318 D1 2.83886 0.00018 -0.04826 -0.00871 -0.05696 2.78190 D2 -0.27748 -0.00008 -0.05021 -0.01108 -0.06129 -0.33877 D3 -1.34642 0.00024 -0.05054 -0.00863 -0.05917 -1.40559 D4 1.82042 -0.00001 -0.05249 -0.01100 -0.06349 1.75693 D5 0.73171 0.00027 -0.05129 -0.00859 -0.05989 0.67183 D6 -2.38463 0.00002 -0.05324 -0.01097 -0.06421 -2.44884 D7 -3.08198 -0.00049 -0.00125 -0.00425 -0.00550 -3.08749 D8 0.01915 -0.00027 -0.00047 -0.00325 -0.00372 0.01542 D9 0.03477 -0.00023 0.00066 -0.00192 -0.00126 0.03350 D10 3.13590 -0.00002 0.00143 -0.00092 0.00052 3.13642 D11 3.09496 0.00029 0.00197 0.00278 0.00474 3.09970 D12 -0.02590 0.00021 0.00279 0.00254 0.00533 -0.02057 D13 -0.02216 0.00007 0.00002 0.00049 0.00051 -0.02165 D14 3.14017 -0.00000 0.00084 0.00025 0.00110 3.14126 D15 -0.02164 0.00027 -0.00086 0.00220 0.00134 -0.02030 D16 3.11988 0.00014 -0.00022 0.00133 0.00111 3.12098 D17 -3.12292 0.00009 -0.00166 0.00122 -0.00045 -3.12337 D18 0.01860 -0.00004 -0.00102 0.00034 -0.00068 0.01792 D19 1.22121 -0.00046 -0.00635 -0.00261 -0.00895 1.21226 D20 -2.15835 -0.00039 -0.01012 -0.00906 -0.01919 -2.17754 D21 -1.96129 -0.00025 -0.00552 -0.00160 -0.00712 -1.96841 D22 0.94234 -0.00019 -0.00930 -0.00806 -0.01735 0.92498 D23 -0.00545 -0.00011 0.00033 -0.00095 -0.00062 -0.00607 D24 3.14128 -0.00007 0.00009 -0.00053 -0.00045 3.14084 D25 3.13621 0.00001 -0.00030 -0.00010 -0.00040 3.13582 D26 -0.00024 0.00005 -0.00054 0.00032 -0.00022 -0.00046 D27 0.01875 -0.00007 0.00036 -0.00054 -0.00017 0.01858 D28 -3.13554 0.00003 -0.00044 -0.00009 -0.00053 -3.13607 D29 -3.12801 -0.00010 0.00060 -0.00096 -0.00036 -3.12836 D30 0.00089 -0.00000 -0.00020 -0.00051 -0.00071 0.00017 D31 -0.00489 0.00008 -0.00053 0.00076 0.00023 -0.00466 D32 3.11584 0.00015 -0.00134 0.00099 -0.00035 3.11548 D33 -3.13370 -0.00002 0.00028 0.00031 0.00058 -3.13312 D34 -0.01297 0.00005 -0.00054 0.00054 -0.00000 -0.01297 D35 3.04996 -0.00003 -0.00438 0.00069 -0.00368 3.04627 D36 -0.07205 -0.00033 -0.00451 -0.00290 -0.00741 -0.07946 D37 0.14638 -0.00012 -0.00065 0.00711 0.00646 0.15285 D38 -2.97563 -0.00041 -0.00077 0.00352 0.00274 -2.97289 D39 2.56627 -0.00025 -0.10154 -0.05047 -0.15202 2.41425 D40 -1.66385 -0.00029 -0.10700 -0.05287 -0.15986 -1.82371 D41 0.43337 -0.00017 -0.10352 -0.04963 -0.15315 0.28022 D42 -0.59481 0.00004 -0.10138 -0.04689 -0.14827 -0.74309 D43 1.45825 -0.00001 -0.10683 -0.04929 -0.15612 1.30214 D44 -2.72771 0.00011 -0.10336 -0.04605 -0.14941 -2.87712 Item Value Threshold Converged? Maximum Force 0.001283 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.271253 0.001800 NO RMS Displacement 0.056503 0.001200 NO Predicted change in Energy=-4.397268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250951 -0.454153 -0.030720 2 6 0 -0.110919 -0.163077 1.440074 3 6 0 1.147314 -0.120029 2.068122 4 6 0 1.213203 0.090088 3.448519 5 6 0 0.074978 0.281520 4.217017 6 6 0 -1.163488 0.269974 3.588758 7 6 0 -1.248525 0.047601 2.220240 8 1 0 -2.221769 0.016567 1.744949 9 1 0 -2.062103 0.423080 4.173552 10 1 0 0.155306 0.441241 5.283287 11 35 0 2.918116 0.119894 4.339803 12 7 0 2.335849 -0.334083 1.320555 13 6 0 2.830233 0.534440 0.389393 14 6 0 4.175917 0.160415 -0.188752 15 1 0 4.165619 0.348216 -1.261535 16 1 0 4.937019 0.806229 0.256578 17 1 0 4.451733 -0.877426 -0.002589 18 8 0 2.238081 1.555462 0.054454 19 1 0 2.955270 -1.063919 1.641921 20 1 0 -1.260663 -0.799068 -0.251900 21 1 0 -0.054508 0.438147 -0.628687 22 1 0 0.460760 -1.215569 -0.353283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505846 0.000000 3 C 2.543998 1.406929 0.000000 4 C 3.813798 2.418934 1.397850 0.000000 5 C 4.323276 2.818446 2.434932 1.386648 0.000000 6 C 3.802329 2.431517 2.793607 2.387611 1.388755 7 C 2.512714 1.395418 2.406508 2.751468 2.406968 8 H 2.694198 2.140306 3.387303 3.834917 3.384725 9 H 4.661085 3.409194 3.876617 3.371081 2.142205 10 H 5.404206 3.899533 3.411215 2.146818 1.081154 11 Br 5.428995 4.202803 2.890300 1.924059 2.850374 12 N 2.920942 2.455647 1.420314 2.443048 3.725587 13 C 3.263052 3.200130 2.465497 3.488622 4.722934 14 C 4.472117 4.597248 3.787423 4.691733 6.020231 15 H 4.654546 5.084180 4.518411 5.564889 6.837567 16 H 5.346601 5.274646 4.301338 4.956626 6.292841 17 H 4.721778 4.838322 3.972491 4.830559 6.189040 18 O 3.200170 3.223526 2.837587 3.836322 4.860954 19 H 3.667342 3.202151 2.083574 2.762304 4.091137 20 H 1.089681 2.142235 3.412030 4.539131 4.787778 21 H 1.091950 2.155093 3.004783 4.283905 4.849964 22 H 1.091024 2.156545 2.744954 4.089573 4.824702 6 7 8 9 10 6 C 0.000000 7 C 1.389072 0.000000 8 H 2.140982 1.083545 0.000000 9 H 1.083021 2.149028 2.467561 0.000000 10 H 2.154061 3.392337 4.283768 2.479666 0.000000 11 Br 4.152840 4.675325 5.758677 4.992208 2.937098 12 N 4.213667 3.715219 4.590746 5.296685 4.589023 13 C 5.124030 4.497252 5.256277 6.186050 5.578003 14 C 6.541470 5.936375 6.685079 7.616534 6.796131 15 H 7.206306 6.444073 7.067366 8.266214 7.676324 16 H 6.971885 6.533945 7.354390 8.029769 6.947359 17 H 6.763505 6.187857 6.956202 7.846116 6.938202 18 O 5.070942 4.372721 5.011610 6.061422 5.737607 19 H 4.746958 4.386549 5.289593 5.813291 4.833719 20 H 3.987849 2.613134 2.361439 4.660534 5.846505 21 H 4.364053 3.113614 3.241744 5.205014 5.915697 22 H 4.514942 3.337705 3.621698 5.435278 5.882962 11 12 13 14 15 11 Br 0.000000 12 N 3.108213 0.000000 13 C 3.973073 1.365947 0.000000 14 C 4.700162 2.430718 1.511626 0.000000 15 H 5.743116 3.237403 2.131549 1.089145 0.000000 16 H 4.606490 3.032893 2.128393 1.093010 1.763378 17 H 4.712006 2.553996 2.185469 1.089882 1.780169 18 O 4.570286 2.276609 1.226912 2.400107 2.627674 19 H 2.946414 1.009762 2.034506 2.518004 3.448062 20 H 6.276178 3.952686 4.350279 5.520960 5.637389 21 H 5.798592 3.179574 3.060635 4.262297 4.268261 22 H 5.463251 2.663590 3.037845 3.965198 4.122660 16 17 18 19 20 16 H 0.000000 17 H 1.771260 0.000000 18 O 2.808286 3.289749 0.000000 19 H 3.056789 2.231277 3.145722 0.000000 20 H 6.422366 5.718370 4.228342 4.629340 0.000000 21 H 5.082767 4.735920 2.640272 4.058402 1.768469 22 H 4.949393 4.020596 3.317187 3.197877 1.773992 21 22 21 H 0.000000 22 H 1.753888 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 2.499787 1.839723 -0.554174 2 6 0 1.031367 1.737300 -0.236648 3 6 0 0.357687 0.502190 -0.247028 4 6 0 -1.019379 0.474922 -0.008430 5 6 0 -1.740405 1.628009 0.262319 6 6 0 -1.066579 2.841655 0.303073 7 6 0 0.299074 2.889133 0.053555 8 1 0 0.809720 3.844748 0.064091 9 1 0 -1.613873 3.751100 0.518281 10 1 0 -2.805261 1.577719 0.442452 11 35 0 -1.973070 -1.195631 -0.050025 12 7 0 1.055431 -0.699095 -0.542592 13 6 0 1.985848 -1.273880 0.275794 14 6 0 2.505006 -2.617043 -0.183989 15 1 0 3.581205 -2.655965 -0.021148 16 1 0 2.045440 -3.395845 0.429963 17 1 0 2.286401 -2.828481 -1.230579 18 8 0 2.364581 -0.751259 1.319223 19 1 0 0.695488 -1.265419 -1.297137 20 1 0 2.751186 2.858184 -0.849032 21 1 0 3.108993 1.573001 0.311898 22 1 0 2.779037 1.159709 -1.360359 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7758573 0.6332174 0.3727690 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 971.3159434008 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= 1.52D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.84D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.001154 -0.000919 0.002952 Ang= 0.38 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10603200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1484 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 193 50. Error on total polarization charges = 0.01816 SCF Done: E(RB3LYP) = -3053.27510310 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 0.000769808 0.000533308 0.000644360 2 6 0.000048335 -0.000041664 0.000289987 3 6 0.000024493 -0.000313055 -0.000564688 4 6 -0.000601630 0.000561427 0.000635488 5 6 0.000351609 -0.000171362 -0.000130666 6 6 -0.000044609 -0.000109486 -0.000413126 7 6 -0.000524744 -0.000043949 0.000457292 8 1 0.000053522 0.000000282 -0.000154186 9 1 0.000030289 0.000003559 -0.000008725 10 1 0.000027332 0.000033649 -0.000002786 11 35 0.000025190 -0.000064910 -0.000369382 12 7 -0.000638137 -0.000086456 -0.000151036 13 6 0.000004571 0.001493483 -0.000127002 14 6 0.000718096 0.000032249 0.000149527 15 1 -0.000060667 -0.000157091 -0.000199109 16 1 -0.000279312 0.000060121 -0.000181371 17 1 -0.000254369 0.000136879 -0.000183183 18 8 0.000280818 -0.001491637 0.000382450 19 1 0.000174169 -0.000185149 0.000084250 20 1 0.000009129 -0.000194121 -0.000275374 21 1 0.000177679 0.000521126 0.000084712 22 1 -0.000291574 -0.000517203 0.000032568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493483 RMS 0.000402885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001482336 RMS 0.000346659 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 24 25 26 DE= -4.66D-05 DEPred=-4.40D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 1.2957D+00 1.2159D+00 Trust test= 1.06D+00 RLast= 4.05D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 -1 0 -1 0 0 1 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00030 0.00618 0.00817 0.01452 0.01682 Eigenvalues --- 0.02104 0.02190 0.02209 0.02228 0.02235 Eigenvalues --- 0.02247 0.02347 0.02908 0.03266 0.04476 Eigenvalues --- 0.06687 0.07057 0.07422 0.07508 0.15276 Eigenvalues --- 0.15701 0.15962 0.15990 0.15999 0.16006 Eigenvalues --- 0.16039 0.16370 0.16635 0.16878 0.17403 Eigenvalues --- 0.20695 0.22056 0.23029 0.23597 0.24438 Eigenvalues --- 0.25429 0.26747 0.30813 0.32042 0.33756 Eigenvalues --- 0.33899 0.34544 0.34619 0.34904 0.34967 Eigenvalues --- 0.35142 0.35615 0.35648 0.35874 0.39084 Eigenvalues --- 0.40493 0.43491 0.45274 0.45847 0.47031 Eigenvalues --- 0.47665 0.49130 0.53256 0.62590 1.06811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.77856993D-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. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.31834 -0.31834 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01881733 RMS(Int)= 0.00047416 Iteration 2 RMS(Cart)= 0.00048978 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84564 -0.00060 -0.00016 -0.00065 -0.00081 2.84483 R2 2.05920 0.00011 -0.00001 0.00010 0.00009 2.05929 R3 2.06349 0.00041 0.00012 0.00018 0.00031 2.06379 R4 2.06174 0.00016 -0.00017 0.00029 0.00012 2.06186 R5 2.65871 -0.00086 0.00014 -0.00036 -0.00022 2.65849 R6 2.63696 0.00017 0.00011 0.00016 0.00028 2.63723 R7 2.64155 -0.00003 -0.00004 0.00011 0.00006 2.64162 R8 2.68400 0.00010 0.00028 0.00032 0.00060 2.68460 R9 2.62039 -0.00026 0.00014 -0.00020 -0.00006 2.62033 R10 3.63594 -0.00015 -0.00019 -0.00025 -0.00044 3.63550 R11 2.62437 0.00036 -0.00014 0.00015 0.00001 2.62438 R12 2.04309 0.00000 -0.00001 0.00002 0.00001 2.04310 R13 2.62497 -0.00023 -0.00002 -0.00018 -0.00020 2.62477 R14 2.04661 -0.00003 0.00000 -0.00001 -0.00001 2.04660 R15 2.04760 0.00002 0.00003 0.00001 0.00003 2.04764 R16 2.58126 0.00030 -0.00028 0.00049 0.00021 2.58147 R17 1.90817 0.00027 -0.00013 0.00023 0.00010 1.90828 R18 2.85656 0.00025 -0.00022 0.00029 0.00007 2.85663 R19 2.31853 -0.00148 0.00021 -0.00058 -0.00037 2.31816 R20 2.05819 0.00017 0.00046 0.00035 0.00081 2.05899 R21 2.06549 -0.00023 -0.00014 -0.00045 -0.00060 2.06489 R22 2.05958 -0.00022 -0.00018 -0.00032 -0.00050 2.05908 A1 1.92368 0.00043 -0.00002 0.00093 0.00092 1.92459 A2 1.93926 -0.00052 -0.00068 -0.00096 -0.00163 1.93763 A3 1.94229 0.00004 0.00072 0.00005 0.00077 1.94306 A4 1.89041 0.00011 -0.00020 0.00045 0.00024 1.89066 A5 1.90027 -0.00040 0.00037 -0.00154 -0.00117 1.89910 A6 1.86610 0.00035 -0.00021 0.00105 0.00085 1.86695 A7 2.12361 -0.00132 0.00087 -0.00135 -0.00048 2.12313 A8 2.09376 0.00081 -0.00056 0.00087 0.00031 2.09407 A9 2.06563 0.00051 -0.00028 0.00050 0.00022 2.06585 A10 2.08011 -0.00010 0.00024 -0.00020 0.00003 2.08014 A11 2.10459 -0.00055 0.00001 -0.00017 -0.00017 2.10442 A12 2.09784 0.00065 -0.00023 0.00044 0.00021 2.09805 A13 2.12863 -0.00000 -0.00015 0.00001 -0.00014 2.12849 A14 2.09618 -0.00062 0.00041 -0.00081 -0.00040 2.09578 A15 2.05837 0.00062 -0.00026 0.00080 0.00054 2.05892 A16 2.07162 -0.00001 0.00005 0.00003 0.00008 2.07170 A17 2.10133 -0.00002 -0.00021 -0.00010 -0.00031 2.10102 A18 2.11023 0.00003 0.00017 0.00006 0.00023 2.11045 A19 2.09627 0.00002 0.00002 0.00016 0.00018 2.09645 A20 2.08804 -0.00002 0.00017 -0.00011 0.00005 2.08809 A21 2.09880 -0.00000 -0.00018 -0.00004 -0.00023 2.09858 A22 2.12361 -0.00041 0.00014 -0.00045 -0.00032 2.12329 A23 2.07452 0.00004 0.00002 -0.00017 -0.00015 2.07437 A24 2.08487 0.00037 -0.00016 0.00064 0.00048 2.08535 A25 2.17226 -0.00047 -0.00114 -0.00136 -0.00252 2.16974 A26 2.04288 0.00022 0.00035 0.00001 0.00034 2.04322 A27 2.04261 0.00027 0.00013 0.00056 0.00068 2.04329 A28 2.01042 0.00078 0.00142 0.00123 0.00265 2.01307 A29 2.14189 -0.00081 -0.00010 -0.00101 -0.00111 2.14078 A30 2.13076 0.00004 -0.00131 -0.00016 -0.00147 2.12929 A31 1.90248 -0.00001 -0.00023 -0.00068 -0.00091 1.90157 A32 1.89427 -0.00008 -0.00132 0.00121 -0.00011 1.89417 A33 1.97749 -0.00014 0.00223 -0.00090 0.00132 1.97882 A34 1.88180 0.00006 -0.00136 0.00059 -0.00077 1.88103 A35 1.91222 -0.00009 -0.00077 -0.00130 -0.00207 1.91016 A36 1.89318 0.00027 0.00128 0.00118 0.00246 1.89564 D1 2.78190 0.00015 -0.01813 0.01397 -0.00417 2.77773 D2 -0.33877 -0.00003 -0.01951 0.01247 -0.00704 -0.34580 D3 -1.40559 0.00022 -0.01884 0.01452 -0.00432 -1.40991 D4 1.75693 0.00005 -0.02021 0.01303 -0.00719 1.74974 D5 0.67183 0.00034 -0.01906 0.01524 -0.00382 0.66800 D6 -2.44884 0.00017 -0.02044 0.01375 -0.00669 -2.45553 D7 -3.08749 -0.00034 -0.00175 -0.00316 -0.00492 -3.09240 D8 0.01542 -0.00015 -0.00119 -0.00119 -0.00238 0.01305 D9 0.03350 -0.00017 -0.00040 -0.00169 -0.00209 0.03141 D10 3.13642 0.00002 0.00017 0.00028 0.00045 3.13686 D11 3.09970 0.00019 0.00151 0.00198 0.00349 3.10319 D12 -0.02057 0.00013 0.00170 0.00107 0.00276 -0.01780 D13 -0.02165 0.00005 0.00016 0.00056 0.00072 -0.02093 D14 3.14126 -0.00002 0.00035 -0.00035 -0.00000 3.14126 D15 -0.02030 0.00019 0.00043 0.00183 0.00226 -0.01805 D16 3.12098 0.00011 0.00035 0.00169 0.00205 3.12303 D17 -3.12337 0.00003 -0.00014 -0.00012 -0.00027 -3.12363 D18 0.01792 -0.00006 -0.00022 -0.00026 -0.00047 0.01745 D19 1.21226 -0.00037 -0.00285 0.00172 -0.00113 1.21113 D20 -2.17754 -0.00024 -0.00611 -0.00199 -0.00810 -2.18563 D21 -1.96841 -0.00020 -0.00227 0.00370 0.00143 -1.96698 D22 0.92498 -0.00006 -0.00552 -0.00001 -0.00554 0.91945 D23 -0.00607 -0.00008 -0.00020 -0.00074 -0.00094 -0.00701 D24 3.14084 -0.00005 -0.00014 0.00006 -0.00008 3.14075 D25 3.13582 0.00001 -0.00013 -0.00061 -0.00073 3.13509 D26 -0.00046 0.00004 -0.00007 0.00019 0.00012 -0.00034 D27 0.01858 -0.00005 -0.00006 -0.00044 -0.00050 0.01808 D28 -3.13607 0.00003 -0.00017 0.00030 0.00013 -3.13595 D29 -3.12836 -0.00008 -0.00011 -0.00124 -0.00136 -3.12972 D30 0.00017 0.00000 -0.00023 -0.00051 -0.00073 -0.00056 D31 -0.00466 0.00006 0.00007 0.00052 0.00059 -0.00407 D32 3.11548 0.00012 -0.00011 0.00142 0.00131 3.11680 D33 -3.13312 -0.00002 0.00019 -0.00022 -0.00004 -3.13315 D34 -0.01297 0.00004 -0.00000 0.00068 0.00068 -0.01229 D35 3.04627 0.00017 -0.00117 0.00166 0.00049 3.04676 D36 -0.07946 -0.00015 -0.00236 -0.00279 -0.00515 -0.08461 D37 0.15285 0.00004 0.00206 0.00544 0.00750 0.16035 D38 -2.97289 -0.00027 0.00087 0.00099 0.00186 -2.97103 D39 2.41425 -0.00029 -0.04839 -0.00888 -0.05727 2.35698 D40 -1.82371 -0.00028 -0.05089 -0.00787 -0.05876 -1.88247 D41 0.28022 -0.00008 -0.04875 -0.00611 -0.05486 0.22536 D42 -0.74309 0.00001 -0.04720 -0.00447 -0.05167 -0.79476 D43 1.30214 0.00003 -0.04970 -0.00345 -0.05315 1.24898 D44 -2.87712 0.00023 -0.04756 -0.00169 -0.04926 -2.92638 Item Value Threshold Converged? Maximum Force 0.001482 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.094264 0.001800 NO RMS Displacement 0.018821 0.001200 NO Predicted change in Energy=-1.920306D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248454 -0.446724 -0.031839 2 6 0 -0.110287 -0.162901 1.440111 3 6 0 1.147227 -0.125008 2.069665 4 6 0 1.212291 0.084361 3.450248 5 6 0 0.073646 0.277344 4.217683 6 6 0 -1.164186 0.269299 3.588109 7 6 0 -1.248470 0.049421 2.219249 8 1 0 -2.221085 0.022275 1.742396 9 1 0 -2.063096 0.423780 4.172080 10 1 0 0.153505 0.436345 5.284102 11 35 0 2.916613 0.110391 4.342275 12 7 0 2.336163 -0.340483 1.322546 13 6 0 2.830645 0.530713 0.393776 14 6 0 4.175626 0.160796 -0.188735 15 1 0 4.143270 0.298334 -1.269108 16 1 0 4.927628 0.844686 0.212227 17 1 0 4.478694 -0.860990 0.037916 18 8 0 2.235423 1.549830 0.059188 19 1 0 2.956959 -1.068059 1.646544 20 1 0 -1.256950 -0.793072 -0.256527 21 1 0 -0.053566 0.450189 -0.623679 22 1 0 0.464874 -1.204978 -0.358471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505417 0.000000 3 C 2.543176 1.406810 0.000000 4 C 3.813234 2.418884 1.397883 0.000000 5 C 4.322783 2.818253 2.434839 1.386618 0.000000 6 C 3.802010 2.431336 2.793525 2.387645 1.388761 7 C 2.512686 1.395564 2.406691 2.751713 2.407005 8 H 2.694280 2.140359 3.387377 3.835190 3.384951 9 H 4.660862 3.409005 3.876530 3.371113 2.142239 10 H 5.403758 3.899352 3.411041 2.146611 1.081161 11 Br 5.427789 4.202305 2.889792 1.923825 2.850589 12 N 2.919913 2.455702 1.420629 2.443501 3.725924 13 C 3.258433 3.197655 2.464239 3.487165 4.720964 14 C 4.468353 4.596408 3.788569 4.693548 6.021323 15 H 4.623114 5.064124 4.505874 5.559563 6.831336 16 H 5.340330 5.282378 4.322247 4.986642 6.318757 17 H 4.745778 4.848941 3.970938 4.817374 6.178244 18 O 3.188128 3.216015 2.833950 3.833234 4.856499 19 H 3.671198 3.204672 2.084108 2.761392 4.090765 20 H 1.089728 2.142553 3.411385 4.539517 4.789032 21 H 1.092112 2.153677 3.004473 4.281717 4.846116 22 H 1.091089 2.156764 2.743681 4.089910 4.826128 6 7 8 9 10 6 C 0.000000 7 C 1.388966 0.000000 8 H 2.141194 1.083562 0.000000 9 H 1.083017 2.148792 2.467697 0.000000 10 H 2.154206 3.392427 4.284135 2.479933 0.000000 11 Br 4.152943 4.675347 5.758740 4.992462 2.937354 12 N 4.213912 3.715602 4.590902 5.296926 4.589268 13 C 5.121599 4.494795 5.253310 6.183504 5.575955 14 C 6.541400 5.935622 6.683290 7.616266 6.797450 15 H 7.194615 6.426621 7.046303 8.254771 7.673449 16 H 6.988408 6.542535 7.356757 8.045360 6.977314 17 H 6.761917 6.195763 6.969394 7.844550 6.921908 18 O 5.064621 4.365158 5.002708 6.054844 5.733581 19 H 4.747846 4.388894 5.292463 5.814195 4.832640 20 H 3.989795 2.615212 2.364326 4.662956 5.848026 21 H 4.359513 3.109767 3.237215 5.199828 5.911424 22 H 4.516948 3.339716 3.624110 5.437773 5.884685 11 12 13 14 15 11 Br 0.000000 12 N 3.107889 0.000000 13 C 3.971739 1.366056 0.000000 14 C 4.702946 2.432873 1.511665 0.000000 15 H 5.746967 3.223413 2.131236 1.089573 0.000000 16 H 4.651953 3.058287 2.128115 1.092695 1.762972 17 H 4.680939 2.551792 2.186216 1.089619 1.779003 18 O 4.569556 2.275853 1.226718 2.399014 2.640169 19 H 2.942336 1.009816 2.035057 2.522594 3.431528 20 H 6.275656 3.950794 4.345543 5.516099 5.601685 21 H 5.796389 3.181785 3.059473 4.261337 4.248891 22 H 5.462438 2.659867 3.029088 3.957756 4.076739 16 17 18 19 20 16 H 0.000000 17 H 1.772360 0.000000 18 O 2.787223 3.293140 0.000000 19 H 3.098289 2.224014 3.145418 0.000000 20 H 6.414904 5.743599 4.217291 4.631882 0.000000 21 H 5.066227 4.764272 2.629637 4.064757 1.768794 22 H 4.943985 4.047987 3.301250 3.201455 1.773341 21 22 21 H 0.000000 22 H 1.754621 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 2.502352 1.833468 -0.551598 2 6 0 1.033244 1.734776 -0.238127 3 6 0 0.357273 0.501065 -0.249796 4 6 0 -1.019513 0.475902 -0.009164 5 6 0 -1.738267 1.630221 0.262220 6 6 0 -1.062329 2.842710 0.302662 7 6 0 0.303233 2.888042 0.052837 8 1 0 0.816047 3.842504 0.064275 9 1 0 -1.607840 3.753075 0.518479 10 1 0 -2.802945 1.581389 0.443833 11 35 0 -1.975003 -1.193390 -0.049280 12 7 0 1.053289 -0.701502 -0.545737 13 6 0 1.982651 -1.275311 0.274713 14 6 0 2.504664 -2.619353 -0.179362 15 1 0 3.588405 -2.634146 -0.067760 16 1 0 2.091430 -3.391242 0.474402 17 1 0 2.242798 -2.859319 -1.209464 18 8 0 2.363420 -0.747633 1.314621 19 1 0 0.688941 -1.270532 -1.296193 20 1 0 2.757157 2.849932 -0.850566 21 1 0 3.107142 1.569679 0.318662 22 1 0 2.783738 1.149757 -1.353992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7767635 0.6331349 0.3728350 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 971.4721329543 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= 1.53D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.84D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000392 -0.000172 0.000509 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= 10614483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1404 1010. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 192 49. Error on total polarization charges = 0.01817 SCF Done: E(RB3LYP) = -3053.27513489 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 0.000639026 0.000404765 0.000390722 2 6 0.000003821 -0.000003039 0.000393848 3 6 0.000131093 -0.000309297 -0.000629776 4 6 -0.000621883 0.000404844 0.000547228 5 6 0.000434218 -0.000119731 -0.000103120 6 6 -0.000134195 -0.000105857 -0.000366536 7 6 -0.000369453 -0.000087061 0.000348223 8 1 0.000056638 0.000000565 -0.000122559 9 1 0.000036415 0.000007473 0.000015825 10 1 -0.000006014 0.000015500 0.000000291 11 35 0.000067162 -0.000068308 -0.000276683 12 7 -0.000555286 0.000081044 0.000058071 13 6 -0.000084431 0.001209226 -0.000396235 14 6 0.000574533 -0.000003453 0.000166564 15 1 -0.000085267 -0.000109015 -0.000110737 16 1 -0.000235209 0.000027614 -0.000151541 17 1 -0.000167016 0.000025210 -0.000097836 18 8 0.000317733 -0.001063159 0.000362087 19 1 0.000119389 -0.000116817 0.000057637 20 1 -0.000033411 -0.000125287 -0.000204522 21 1 0.000168658 0.000338008 0.000062835 22 1 -0.000256520 -0.000403224 0.000056213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209226 RMS 0.000331875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001136906 RMS 0.000251659 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 25 26 27 DE= -3.18D-05 DEPred=-1.92D-05 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 2.0448D+00 4.0426D-01 Trust test= 1.66D+00 RLast= 1.35D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 -1 0 -1 0 0 1 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00024 0.00413 0.00782 0.01559 0.01796 Eigenvalues --- 0.02096 0.02191 0.02217 0.02226 0.02241 Eigenvalues --- 0.02246 0.02305 0.02906 0.03197 0.04167 Eigenvalues --- 0.06668 0.06975 0.07309 0.07511 0.15266 Eigenvalues --- 0.15716 0.15954 0.15985 0.16001 0.16035 Eigenvalues --- 0.16068 0.16220 0.16395 0.16839 0.17439 Eigenvalues --- 0.21981 0.22353 0.23369 0.23798 0.24466 Eigenvalues --- 0.25569 0.26910 0.30498 0.31986 0.33340 Eigenvalues --- 0.34014 0.34546 0.34635 0.34904 0.34947 Eigenvalues --- 0.35125 0.35616 0.35652 0.35874 0.37491 Eigenvalues --- 0.40664 0.43498 0.44916 0.45676 0.46959 Eigenvalues --- 0.47601 0.48135 0.49204 0.59516 0.98820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.76714891D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.72993 -2.00000 0.27007 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04667984 RMS(Int)= 0.00290307 Iteration 2 RMS(Cart)= 0.00300401 RMS(Int)= 0.00001013 Iteration 3 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000749 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84483 -0.00039 -0.00127 -0.00079 -0.00206 2.84277 R2 2.05929 0.00011 0.00016 0.00020 0.00036 2.05965 R3 2.06379 0.00027 0.00043 0.00041 0.00083 2.06462 R4 2.06186 0.00010 0.00036 0.00034 0.00070 2.06256 R5 2.65849 -0.00070 -0.00050 -0.00057 -0.00107 2.65742 R6 2.63723 0.00009 0.00038 0.00055 0.00094 2.63817 R7 2.64162 0.00001 0.00015 0.00062 0.00076 2.64238 R8 2.68460 -0.00004 0.00080 0.00006 0.00086 2.68545 R9 2.62033 -0.00027 -0.00022 -0.00067 -0.00089 2.61944 R10 3.63550 -0.00007 -0.00060 -0.00022 -0.00082 3.63468 R11 2.62438 0.00034 0.00014 0.00048 0.00062 2.62499 R12 2.04310 0.00000 0.00003 -0.00000 0.00003 2.04312 R13 2.62477 -0.00018 -0.00032 -0.00052 -0.00084 2.62392 R14 2.04660 -0.00002 -0.00002 -0.00004 -0.00006 2.04654 R15 2.04764 0.00000 0.00003 -0.00004 -0.00000 2.04763 R16 2.58147 0.00032 0.00060 0.00007 0.00066 2.58214 R17 1.90828 0.00018 0.00029 -0.00014 0.00014 1.90842 R18 2.85663 0.00017 0.00031 0.00023 0.00054 2.85717 R19 2.31816 -0.00114 -0.00082 -0.00082 -0.00164 2.31652 R20 2.05899 0.00010 0.00101 0.00096 0.00197 2.06096 R21 2.06489 -0.00020 -0.00091 -0.00095 -0.00186 2.06304 R22 2.05908 -0.00009 -0.00071 0.00002 -0.00069 2.05839 A1 1.92459 0.00030 0.00160 0.00173 0.00333 1.92793 A2 1.93763 -0.00034 -0.00225 -0.00142 -0.00367 1.93396 A3 1.94306 -0.00000 0.00072 -0.00012 0.00060 1.94366 A4 1.89066 0.00008 0.00059 0.00060 0.00120 1.89185 A5 1.89910 -0.00029 -0.00233 -0.00167 -0.00401 1.89510 A6 1.86695 0.00026 0.00164 0.00085 0.00249 1.86944 A7 2.12313 -0.00104 -0.00157 -0.00161 -0.00319 2.11994 A8 2.09407 0.00062 0.00101 0.00092 0.00192 2.09599 A9 2.06585 0.00042 0.00062 0.00072 0.00134 2.06719 A10 2.08014 -0.00012 -0.00014 -0.00058 -0.00073 2.07941 A11 2.10442 -0.00034 -0.00029 0.00051 0.00021 2.10464 A12 2.09805 0.00046 0.00056 0.00007 0.00063 2.09868 A13 2.12849 0.00004 -0.00012 0.00024 0.00012 2.12861 A14 2.09578 -0.00053 -0.00104 -0.00125 -0.00229 2.09348 A15 2.05892 0.00050 0.00116 0.00101 0.00217 2.06109 A16 2.07170 -0.00002 0.00010 0.00004 0.00013 2.07183 A17 2.10102 0.00002 -0.00035 -0.00007 -0.00042 2.10059 A18 2.11045 0.00000 0.00025 0.00003 0.00028 2.11074 A19 2.09645 -0.00001 0.00030 0.00013 0.00043 2.09687 A20 2.08809 -0.00003 -0.00005 -0.00019 -0.00024 2.08786 A21 2.09858 0.00004 -0.00024 0.00006 -0.00017 2.09840 A22 2.12329 -0.00031 -0.00067 -0.00051 -0.00118 2.12211 A23 2.07437 0.00002 -0.00027 -0.00038 -0.00065 2.07372 A24 2.08535 0.00029 0.00096 0.00089 0.00185 2.08720 A25 2.16974 -0.00000 -0.00338 0.00096 -0.00244 2.16730 A26 2.04322 0.00001 0.00029 -0.00003 0.00025 2.04347 A27 2.04329 0.00002 0.00106 -0.00110 -0.00005 2.04324 A28 2.01307 0.00029 0.00337 0.00100 0.00434 2.01741 A29 2.14078 -0.00041 -0.00184 -0.00029 -0.00216 2.13862 A30 2.12929 0.00013 -0.00144 -0.00067 -0.00214 2.12715 A31 1.90157 -0.00007 -0.00138 -0.00208 -0.00346 1.89811 A32 1.89417 -0.00006 0.00093 -0.00133 -0.00041 1.89376 A33 1.97882 -0.00009 0.00040 0.00280 0.00319 1.98201 A34 1.88103 0.00006 -0.00018 -0.00142 -0.00160 1.87943 A35 1.91016 -0.00003 -0.00293 -0.00176 -0.00469 1.90547 A36 1.89564 0.00021 0.00317 0.00361 0.00677 1.90242 D1 2.77773 0.00012 0.00817 0.01063 0.01881 2.79654 D2 -0.34580 0.00002 0.00438 0.00880 0.01318 -0.33262 D3 -1.40991 0.00020 0.00851 0.01160 0.02011 -1.38980 D4 1.74974 0.00009 0.00472 0.00977 0.01448 1.76423 D5 0.66800 0.00029 0.00956 0.01165 0.02121 0.68922 D6 -2.45553 0.00019 0.00577 0.00982 0.01559 -2.43994 D7 -3.09240 -0.00021 -0.00702 -0.00363 -0.01064 -3.10304 D8 0.01305 -0.00010 -0.00311 -0.00378 -0.00689 0.00616 D9 0.03141 -0.00010 -0.00328 -0.00182 -0.00510 0.02632 D10 3.13686 0.00001 0.00063 -0.00198 -0.00135 3.13552 D11 3.10319 0.00011 0.00475 0.00185 0.00661 3.10980 D12 -0.01780 0.00007 0.00334 0.00192 0.00528 -0.01253 D13 -0.02093 0.00002 0.00111 0.00010 0.00120 -0.01973 D14 3.14126 -0.00001 -0.00030 0.00017 -0.00013 3.14113 D15 -0.01805 0.00012 0.00354 0.00237 0.00591 -0.01214 D16 3.12303 0.00005 0.00324 0.00026 0.00350 3.12653 D17 -3.12363 0.00003 -0.00034 0.00251 0.00218 -3.12146 D18 0.01745 -0.00004 -0.00063 0.00041 -0.00023 0.01722 D19 1.21113 -0.00025 0.00046 -0.00168 -0.00122 1.20991 D20 -2.18563 -0.00011 -0.00882 -0.00260 -0.01142 -2.19706 D21 -1.96698 -0.00016 0.00440 -0.00185 0.00254 -1.96444 D22 0.91945 -0.00002 -0.00489 -0.00277 -0.00766 0.91179 D23 -0.00701 -0.00005 -0.00145 -0.00109 -0.00254 -0.00955 D24 3.14075 -0.00003 -0.00002 -0.00108 -0.00111 3.13965 D25 3.13509 0.00002 -0.00116 0.00098 -0.00018 3.13490 D26 -0.00034 0.00003 0.00027 0.00098 0.00126 0.00092 D27 0.01808 -0.00003 -0.00081 -0.00068 -0.00149 0.01658 D28 -3.13595 0.00002 0.00037 -0.00011 0.00026 -3.13569 D29 -3.12972 -0.00005 -0.00225 -0.00069 -0.00294 -3.13266 D30 -0.00056 0.00001 -0.00107 -0.00012 -0.00119 -0.00175 D31 -0.00407 0.00004 0.00096 0.00117 0.00214 -0.00193 D32 3.11680 0.00008 0.00236 0.00108 0.00345 3.12025 D33 -3.13315 -0.00001 -0.00022 0.00060 0.00037 -3.13278 D34 -0.01229 0.00002 0.00118 0.00051 0.00169 -0.01060 D35 3.04676 0.00018 0.00184 0.00667 0.00852 3.05528 D36 -0.08461 -0.00001 -0.00691 0.00183 -0.00508 -0.08969 D37 0.16035 0.00004 0.01123 0.00745 0.01868 0.17903 D38 -2.97103 -0.00015 0.00247 0.00261 0.00509 -2.96594 D39 2.35698 -0.00020 -0.05803 -0.08596 -0.14399 2.21299 D40 -1.88247 -0.00020 -0.05847 -0.08955 -0.14803 -2.03049 D41 0.22536 -0.00005 -0.05354 -0.08409 -0.13763 0.08773 D42 -0.79476 -0.00001 -0.04934 -0.08116 -0.13050 -0.92525 D43 1.24898 -0.00002 -0.04979 -0.08474 -0.13453 1.11445 D44 -2.92638 0.00014 -0.04486 -0.07928 -0.12413 -3.05051 Item Value Threshold Converged? Maximum Force 0.001137 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.246361 0.001800 NO RMS Displacement 0.046738 0.001200 NO Predicted change in Energy=-4.767719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239559 -0.428036 -0.033517 2 6 0 -0.109085 -0.161039 1.441168 3 6 0 1.146654 -0.131294 2.073432 4 6 0 1.208672 0.075091 3.455014 5 6 0 0.068768 0.265780 4.220301 6 6 0 -1.167938 0.261671 3.587764 7 6 0 -1.249771 0.049692 2.217962 8 1 0 -2.220462 0.028500 1.736909 9 1 0 -2.067826 0.414756 4.170532 10 1 0 0.146778 0.421387 5.287371 11 35 0 2.912444 0.095260 4.347307 12 7 0 2.336967 -0.347323 1.327806 13 6 0 2.833814 0.528608 0.404249 14 6 0 4.173724 0.159558 -0.191093 15 1 0 4.088612 0.167965 -1.278349 16 1 0 4.900405 0.924043 0.090572 17 1 0 4.540211 -0.814119 0.131572 18 8 0 2.236395 1.546417 0.072792 19 1 0 2.959375 -1.072127 1.655143 20 1 0 -1.251549 -0.753804 -0.273681 21 1 0 -0.020951 0.472742 -0.611859 22 1 0 0.460797 -1.198177 -0.361640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504329 0.000000 3 C 2.539464 1.406244 0.000000 4 C 3.810559 2.418226 1.398288 0.000000 5 C 4.321043 2.817337 2.434861 1.386148 0.000000 6 C 3.801482 2.430583 2.793736 2.387616 1.389086 7 C 2.513546 1.396060 2.407591 2.752250 2.407197 8 H 2.695702 2.140398 3.387661 3.835755 3.385869 9 H 4.661211 3.408466 3.876710 3.370872 2.142360 10 H 5.402094 3.898457 3.410954 2.145943 1.081174 11 Br 5.422231 4.200116 2.887880 1.923392 2.851614 12 N 2.915168 2.455753 1.421082 2.444687 3.726546 13 C 3.248450 3.195538 2.463362 3.486248 4.719831 14 C 4.455016 4.594509 3.791547 4.700294 6.026802 15 H 4.542895 5.012452 4.469800 5.541426 6.812038 16 H 5.316272 5.300613 4.374485 5.066466 6.390045 17 H 4.798178 4.874167 3.969043 4.789061 6.154485 18 O 3.168614 3.207668 2.829278 3.828895 4.851851 19 H 3.674181 3.208007 2.084728 2.760544 4.089699 20 H 1.089921 2.144132 3.412892 4.543448 4.793606 21 H 1.092552 2.150434 2.989808 4.267265 4.837422 22 H 1.091458 2.156510 2.745581 4.092356 4.826079 6 7 8 9 10 6 C 0.000000 7 C 1.388521 0.000000 8 H 2.141924 1.083560 0.000000 9 H 1.082983 2.148259 2.468808 0.000000 10 H 2.154681 3.392606 4.285319 2.480291 0.000000 11 Br 4.153808 4.675492 5.758938 4.993638 2.939216 12 N 4.214575 3.716811 4.591162 5.297552 4.589771 13 C 5.120551 4.493838 5.250886 6.182550 5.574634 14 C 6.543970 5.935479 6.679820 7.618783 6.804294 15 H 7.163739 6.382516 6.993973 8.225141 7.662308 16 H 7.035188 6.566197 7.363367 8.090840 7.060903 17 H 6.759109 6.214747 6.999558 7.841523 6.885564 18 O 5.059159 4.358359 4.993689 6.049665 5.729226 19 H 4.748553 4.392283 5.296110 5.814702 4.830566 20 H 3.993613 2.617995 2.365009 4.667213 5.853349 21 H 4.358551 3.113978 3.248371 5.202338 5.901837 22 H 4.514613 3.337300 3.619088 5.434710 5.884974 11 12 13 14 15 11 Br 0.000000 12 N 3.105550 0.000000 13 C 3.967579 1.366408 0.000000 14 C 4.710843 2.436732 1.511949 0.000000 15 H 5.747753 3.182110 2.129723 1.090614 0.000000 16 H 4.770604 3.117424 2.127336 1.091713 1.761989 17 H 4.609665 2.550129 2.188391 1.089253 1.776600 18 O 4.564469 2.274077 1.225850 2.397135 2.675149 19 H 2.934747 1.009892 2.035400 2.529878 3.379110 20 H 6.278000 3.950625 4.335247 5.502240 5.511473 21 H 5.774135 3.161422 3.030723 4.227343 4.174399 22 H 5.464224 2.664244 3.033082 3.957065 3.983434 16 17 18 19 20 16 H 0.000000 17 H 1.775564 0.000000 18 O 2.735802 3.298962 0.000000 19 H 3.193771 2.210629 3.143773 0.000000 20 H 6.387049 5.806234 4.192471 4.642583 0.000000 21 H 4.991676 4.797176 2.591744 4.050712 1.770071 22 H 4.941501 4.127030 3.297617 3.213440 1.771252 21 22 21 H 0.000000 22 H 1.756890 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 2.491252 1.839779 -0.542633 2 6 0 1.021256 1.739164 -0.239327 3 6 0 0.351937 0.502496 -0.253011 4 6 0 -1.024625 0.470544 -0.009569 5 6 0 -1.749081 1.621295 0.259398 6 6 0 -1.079360 2.837669 0.297728 7 6 0 0.285884 2.890027 0.050024 8 1 0 0.795637 3.846110 0.062624 9 1 0 -1.629841 3.745369 0.511979 10 1 0 -2.813301 1.566748 0.442147 11 35 0 -1.967726 -1.205336 -0.047282 12 7 0 1.054502 -0.696736 -0.549184 13 6 0 1.986412 -1.263613 0.273776 14 6 0 2.529992 -2.600132 -0.178139 15 1 0 3.619156 -2.547307 -0.197386 16 1 0 2.247580 -3.355703 0.557519 17 1 0 2.169328 -2.907765 -1.158830 18 8 0 2.364153 -0.727905 1.309651 19 1 0 0.688257 -1.272202 -1.293889 20 1 0 2.753121 2.859392 -0.825019 21 1 0 3.087446 1.559499 0.328955 22 1 0 2.776262 1.169645 -1.355634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7778946 0.6333859 0.3729777 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 971.7965837617 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= 1.53D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.83D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 0.000482 -0.000323 -0.003241 Ang= 0.38 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10637067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 918 377. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1360 614. Error on total polarization charges = 0.01818 SCF Done: E(RB3LYP) = -3053.27520198 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 0.000191358 0.000078785 -0.000326182 2 6 -0.000213602 0.000062023 0.000407654 3 6 0.000259680 -0.000099524 -0.000272666 4 6 -0.000260783 -0.000127904 -0.000018718 5 6 0.000273116 0.000029914 0.000008955 6 6 -0.000177876 -0.000023601 -0.000031759 7 6 0.000163146 -0.000220261 -0.000111906 8 1 0.000036326 0.000007413 -0.000006209 9 1 0.000024259 0.000014721 0.000060910 10 1 -0.000070734 -0.000010443 0.000006651 11 35 0.000110625 -0.000020947 0.000034546 12 7 -0.000227306 0.000257002 0.000354843 13 6 -0.000112416 0.000046819 -0.000495218 14 6 0.000072176 0.000023628 0.000065330 15 1 -0.000064110 -0.000064040 0.000026474 16 1 -0.000010756 -0.000052654 -0.000058511 17 1 -0.000042539 -0.000085391 0.000077833 18 8 0.000121728 0.000309621 0.000061255 19 1 -0.000001478 -0.000007664 0.000093391 20 1 -0.000084679 0.000106889 0.000053053 21 1 0.000125063 -0.000183776 -0.000007672 22 1 -0.000111197 -0.000040610 0.000077949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495218 RMS 0.000154771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000630450 RMS 0.000144224 Search for a local minimum. Step number 28 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 26 27 28 DE= -6.71D-05 DEPred=-4.77D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 2.0448D+00 1.0183D+00 Trust test= 1.41D+00 RLast= 3.39D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 -1 0 -1 0 0 ITU= 1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00025 0.00240 0.00780 0.01594 0.01911 Eigenvalues --- 0.02092 0.02190 0.02210 0.02225 0.02237 Eigenvalues --- 0.02247 0.02316 0.02905 0.03238 0.04195 Eigenvalues --- 0.06672 0.06936 0.07262 0.07532 0.15297 Eigenvalues --- 0.15699 0.15947 0.15977 0.15997 0.16013 Eigenvalues --- 0.16045 0.16252 0.16481 0.16925 0.17451 Eigenvalues --- 0.22030 0.22608 0.23228 0.23985 0.24459 Eigenvalues --- 0.25504 0.26346 0.30794 0.32069 0.33687 Eigenvalues --- 0.34026 0.34539 0.34611 0.34903 0.34951 Eigenvalues --- 0.35131 0.35624 0.35652 0.35874 0.38784 Eigenvalues --- 0.42381 0.43510 0.44679 0.45742 0.46932 Eigenvalues --- 0.47773 0.49106 0.49523 0.60539 1.01293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.81460898D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.22228 -1.67532 0.00425 0.44879 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03178473 RMS(Int)= 0.00096893 Iteration 2 RMS(Cart)= 0.00101466 RMS(Int)= 0.00000733 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84277 0.00020 -0.00193 0.00117 -0.00075 2.84202 R2 2.05965 0.00003 0.00042 -0.00037 0.00005 2.05970 R3 2.06462 -0.00012 0.00071 -0.00062 0.00009 2.06471 R4 2.06256 -0.00006 0.00104 0.00000 0.00104 2.06360 R5 2.65742 -0.00013 -0.00140 0.00109 -0.00031 2.65711 R6 2.63817 -0.00020 0.00086 -0.00042 0.00045 2.63862 R7 2.64238 -0.00003 0.00097 -0.00030 0.00067 2.64305 R8 2.68545 -0.00035 0.00039 -0.00071 -0.00032 2.68513 R9 2.61944 -0.00008 -0.00126 0.00035 -0.00091 2.61853 R10 3.63468 0.00011 -0.00053 0.00048 -0.00005 3.63463 R11 2.62499 0.00012 0.00095 -0.00028 0.00067 2.62566 R12 2.04312 -0.00000 0.00003 -0.00003 0.00001 2.04313 R13 2.62392 0.00006 -0.00090 0.00032 -0.00058 2.62334 R14 2.04654 0.00001 -0.00008 0.00005 -0.00003 2.04651 R15 2.04763 -0.00003 -0.00006 -0.00004 -0.00009 2.04754 R16 2.58214 0.00032 0.00111 -0.00037 0.00075 2.58288 R17 1.90842 0.00003 0.00031 -0.00009 0.00022 1.90864 R18 2.85717 -0.00004 0.00093 -0.00034 0.00059 2.85776 R19 2.31652 0.00018 -0.00214 0.00102 -0.00112 2.31540 R20 2.06096 -0.00002 0.00139 -0.00025 0.00114 2.06211 R21 2.06304 -0.00006 -0.00179 0.00053 -0.00126 2.06177 R22 2.05839 0.00008 -0.00037 0.00027 -0.00010 2.05829 A1 1.92793 -0.00012 0.00368 -0.00164 0.00204 1.92997 A2 1.93396 0.00016 -0.00279 0.00232 -0.00047 1.93349 A3 1.94366 -0.00007 -0.00064 -0.00099 -0.00163 1.94203 A4 1.89185 0.00002 0.00163 -0.00025 0.00139 1.89324 A5 1.89510 0.00006 -0.00488 0.00227 -0.00260 1.89249 A6 1.86944 -0.00004 0.00295 -0.00168 0.00127 1.87071 A7 2.11994 -0.00020 -0.00491 0.00180 -0.00311 2.11683 A8 2.09599 0.00012 0.00300 -0.00092 0.00209 2.09807 A9 2.06719 0.00008 0.00193 -0.00091 0.00102 2.06822 A10 2.07941 0.00000 -0.00124 0.00043 -0.00081 2.07860 A11 2.10464 -0.00011 0.00032 -0.00020 0.00013 2.10476 A12 2.09868 0.00011 0.00100 -0.00037 0.00062 2.09930 A13 2.12861 0.00001 0.00041 -0.00012 0.00029 2.12889 A14 2.09348 -0.00004 -0.00319 0.00114 -0.00205 2.09143 A15 2.06109 0.00004 0.00278 -0.00101 0.00176 2.06285 A16 2.07183 -0.00002 0.00006 0.00000 0.00007 2.07190 A17 2.10059 0.00008 -0.00008 0.00039 0.00031 2.10090 A18 2.11074 -0.00006 0.00001 -0.00038 -0.00037 2.11036 A19 2.09687 -0.00005 0.00041 -0.00015 0.00026 2.09713 A20 2.08786 -0.00004 -0.00055 0.00001 -0.00053 2.08733 A21 2.09840 0.00009 0.00015 0.00013 0.00028 2.09868 A22 2.12211 -0.00001 -0.00148 0.00069 -0.00079 2.12132 A23 2.07372 -0.00002 -0.00076 0.00033 -0.00042 2.07329 A24 2.08720 0.00003 0.00227 -0.00104 0.00122 2.08842 A25 2.16730 0.00063 -0.00023 0.00269 0.00248 2.16979 A26 2.04347 -0.00033 -0.00034 0.00023 -0.00008 2.04338 A27 2.04324 -0.00025 -0.00055 -0.00106 -0.00159 2.04165 A28 2.01741 -0.00062 0.00210 -0.00188 0.00020 2.01760 A29 2.13862 0.00045 -0.00200 0.00181 -0.00021 2.13841 A30 2.12715 0.00017 -0.00010 0.00008 -0.00005 2.12710 A31 1.89811 -0.00006 -0.00350 0.00148 -0.00202 1.89609 A32 1.89376 0.00012 0.00140 0.00022 0.00162 1.89538 A33 1.98201 -0.00015 0.00016 -0.00097 -0.00081 1.98120 A34 1.87943 0.00002 0.00031 -0.00016 0.00016 1.87959 A35 1.90547 0.00004 -0.00371 0.00074 -0.00298 1.90249 A36 1.90242 0.00003 0.00536 -0.00128 0.00407 1.90649 D1 2.79654 0.00007 0.05044 0.00040 0.05084 2.84738 D2 -0.33262 0.00011 0.04681 0.00383 0.05064 -0.28198 D3 -1.38980 0.00012 0.05309 0.00053 0.05361 -1.33619 D4 1.76423 0.00016 0.04946 0.00395 0.05341 1.81764 D5 0.68922 0.00013 0.05454 -0.00070 0.05384 0.74306 D6 -2.43994 0.00017 0.05090 0.00273 0.05363 -2.38631 D7 -3.10304 0.00008 -0.00830 0.00640 -0.00189 -3.10493 D8 0.00616 0.00002 -0.00567 0.00158 -0.00408 0.00208 D9 0.02632 0.00004 -0.00472 0.00303 -0.00168 0.02464 D10 3.13552 -0.00002 -0.00208 -0.00179 -0.00387 3.13164 D11 3.10980 -0.00006 0.00437 -0.00407 0.00032 3.11012 D12 -0.01253 -0.00004 0.00280 -0.00312 -0.00030 -0.01283 D13 -0.01973 -0.00001 0.00091 -0.00076 0.00015 -0.01958 D14 3.14113 -0.00000 -0.00065 0.00018 -0.00047 3.14066 D15 -0.01214 -0.00005 0.00559 -0.00356 0.00203 -0.01011 D16 3.12653 -0.00004 0.00286 -0.00225 0.00061 3.12714 D17 -3.12146 0.00001 0.00298 0.00124 0.00423 -3.11723 D18 0.01722 0.00002 0.00025 0.00255 0.00280 0.02003 D19 1.20991 -0.00004 0.00304 -0.00667 -0.00363 1.20627 D20 -2.19706 0.00011 -0.00169 0.00145 -0.00024 -2.19730 D21 -1.96444 -0.00010 0.00566 -0.01153 -0.00588 -1.97031 D22 0.91179 0.00005 0.00093 -0.00342 -0.00248 0.90930 D23 -0.00955 0.00003 -0.00240 0.00165 -0.00076 -0.01031 D24 3.13965 0.00001 -0.00111 0.00056 -0.00056 3.13909 D25 3.13490 0.00002 0.00029 0.00036 0.00065 3.13555 D26 0.00092 0.00000 0.00158 -0.00073 0.00085 0.00177 D27 0.01658 0.00001 -0.00152 0.00071 -0.00082 0.01577 D28 -3.13569 -0.00001 0.00050 -0.00044 0.00006 -3.13563 D29 -3.13266 0.00002 -0.00282 0.00181 -0.00101 -3.13368 D30 -0.00175 0.00001 -0.00080 0.00066 -0.00014 -0.00189 D31 -0.00193 -0.00001 0.00224 -0.00113 0.00112 -0.00081 D32 3.12025 -0.00002 0.00378 -0.00207 0.00172 3.12197 D33 -3.13278 0.00000 0.00021 0.00003 0.00024 -3.13254 D34 -0.01060 -0.00001 0.00175 -0.00091 0.00085 -0.00975 D35 3.05528 0.00022 0.01184 0.00765 0.01948 3.07476 D36 -0.08969 0.00025 -0.00055 0.01086 0.01032 -0.07937 D37 0.17903 0.00008 0.01653 -0.00064 0.01588 0.19491 D38 -2.96594 0.00011 0.00414 0.00257 0.00673 -2.95922 D39 2.21299 -0.00007 -0.08183 0.00150 -0.08032 2.13267 D40 -2.03049 -0.00001 -0.08257 0.00224 -0.08034 -2.11084 D41 0.08773 0.00001 -0.07463 0.00013 -0.07452 0.01321 D42 -0.92525 -0.00010 -0.06955 -0.00169 -0.07123 -0.99648 D43 1.11445 -0.00004 -0.07029 -0.00096 -0.07125 1.04320 D44 -3.05051 -0.00001 -0.06236 -0.00307 -0.06542 -3.11593 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.155963 0.001800 NO RMS Displacement 0.031786 0.001200 NO Predicted change in Energy=-1.786445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228254 -0.417109 -0.033251 2 6 0 -0.106660 -0.157500 1.443105 3 6 0 1.147454 -0.126325 2.078157 4 6 0 1.204700 0.075014 3.461046 5 6 0 0.062386 0.256720 4.224050 6 6 0 -1.173057 0.249619 3.588303 7 6 0 -1.250817 0.044550 2.217523 8 1 0 -2.219623 0.022374 1.732838 9 1 0 -2.074747 0.395865 4.170012 10 1 0 0.136667 0.408034 5.292006 11 35 0 2.907595 0.097608 4.354900 12 7 0 2.339834 -0.338373 1.335021 13 6 0 2.837570 0.536662 0.410511 14 6 0 4.167909 0.155994 -0.199594 15 1 0 4.049149 0.090917 -1.282378 16 1 0 4.886060 0.950679 0.008040 17 1 0 4.561584 -0.789344 0.171500 18 8 0 2.243852 1.557161 0.082890 19 1 0 2.963136 -1.062432 1.662674 20 1 0 -1.249921 -0.696662 -0.290218 21 1 0 0.041911 0.472699 -0.606855 22 1 0 0.439743 -1.220601 -0.350523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503931 0.000000 3 C 2.536763 1.406081 0.000000 4 C 3.808628 2.417812 1.398641 0.000000 5 C 4.320084 2.816702 2.434944 1.385667 0.000000 6 C 3.801688 2.429984 2.794037 2.387554 1.389441 7 C 2.514905 1.396296 2.408386 2.752607 2.407420 8 H 2.697734 2.140306 3.388003 3.836074 3.386535 9 H 4.662391 3.408167 3.876999 3.370513 2.142340 10 H 5.401147 3.897830 3.411166 2.145696 1.081177 11 Br 5.417965 4.198733 2.886486 1.923365 2.852657 12 N 2.910918 2.455552 1.420911 2.445281 3.726579 13 C 3.241277 3.196343 2.465176 3.490723 4.724732 14 C 4.436481 4.590064 3.793548 4.710355 6.036065 15 H 4.484929 4.976015 4.445247 5.530932 6.800185 16 H 5.294219 5.311754 4.407097 5.122738 6.443923 17 H 4.808641 4.879417 3.966260 4.778796 6.144932 18 O 3.165839 3.211722 2.831485 3.832562 4.857896 19 H 3.671181 3.207922 2.084616 2.760438 4.088417 20 H 1.089948 2.145262 3.417878 4.548915 4.796843 21 H 1.092597 2.149782 2.964852 4.249476 4.835774 22 H 1.092008 2.155421 2.756225 4.097784 4.821990 6 7 8 9 10 6 C 0.000000 7 C 1.388214 0.000000 8 H 2.142356 1.083511 0.000000 9 H 1.082967 2.148139 2.469879 0.000000 10 H 2.154780 3.392592 4.285851 2.479793 0.000000 11 Br 4.154816 4.675851 5.759273 4.994684 2.941526 12 N 4.214667 3.717286 4.590975 5.297623 4.590076 13 C 5.125026 4.496930 5.252451 6.187450 5.580360 14 C 6.548500 5.934431 6.674782 7.623762 6.817045 15 H 7.142840 6.351464 6.956560 8.205099 7.657062 16 H 7.072671 6.585146 7.370713 8.129125 7.125412 17 H 6.755745 6.218166 7.005814 7.837966 6.872640 18 O 5.066839 4.365474 5.000051 6.058340 5.735470 19 H 4.747380 4.392114 5.295538 5.813230 4.829415 20 H 3.993029 2.614987 2.355862 4.665577 5.856979 21 H 4.373244 3.135533 3.285041 5.225381 5.899977 22 H 4.503001 3.324674 3.599668 5.419489 5.880684 11 12 13 14 15 11 Br 0.000000 12 N 3.103562 0.000000 13 C 3.969367 1.366802 0.000000 14 C 4.726014 2.437478 1.512262 0.000000 15 H 5.751703 3.155444 2.128963 1.091220 0.000000 16 H 4.851520 3.147348 2.128310 1.091044 1.762041 17 H 4.585106 2.548201 2.188068 1.089199 1.775165 18 O 4.562994 2.273785 1.225257 2.396885 2.696836 19 H 2.932039 1.010011 2.034891 2.530628 3.344094 20 H 6.284339 3.956781 4.326626 5.485264 5.448377 21 H 5.742112 3.115955 2.975707 4.158127 4.081672 22 H 5.474392 2.688816 3.068667 3.977061 3.951739 16 17 18 19 20 16 H 0.000000 17 H 1.777551 0.000000 18 O 2.711952 3.299366 0.000000 19 H 3.238528 2.203000 3.142507 0.000000 20 H 6.360264 5.830554 4.174372 4.658049 0.000000 21 H 4.906357 4.756683 2.549578 4.005115 1.771016 22 H 4.961125 4.177087 3.340451 3.231948 1.770061 21 22 21 H 0.000000 22 H 1.758193 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 2.467169 1.863819 -0.534830 2 6 0 0.997451 1.750638 -0.236625 3 6 0 0.343489 0.505958 -0.249588 4 6 0 -1.033518 0.458650 -0.009152 5 6 0 -1.772257 1.601178 0.253469 6 6 0 -1.117182 2.825973 0.289497 7 6 0 0.247943 2.894132 0.046748 8 1 0 0.747296 3.855640 0.058846 9 1 0 -1.679665 3.727388 0.498980 10 1 0 -2.836280 1.534828 0.433460 11 35 0 -1.953620 -1.229967 -0.045491 12 7 0 1.060657 -0.684726 -0.544426 13 6 0 2.002730 -1.239963 0.275548 14 6 0 2.579689 -2.557851 -0.190529 15 1 0 3.661822 -2.451710 -0.282635 16 1 0 2.384320 -3.312588 0.572741 17 1 0 2.174255 -2.897233 -1.142788 18 8 0 2.370183 -0.704030 1.314301 19 1 0 0.701543 -1.265356 -1.288756 20 1 0 2.732107 2.894589 -0.770006 21 1 0 3.062645 1.540187 0.322166 22 1 0 2.749518 1.233219 -1.380468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7782323 0.6326626 0.3727491 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 971.7509248532 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= 1.50D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.79D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999978 -0.000209 -0.000126 -0.006630 Ang= -0.76 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= 10704963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1525 561. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1137 809. Error on total polarization charges = 0.01821 SCF Done: E(RB3LYP) = -3053.27525323 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 -0.000010173 -0.000176917 -0.000599699 2 6 -0.000309474 0.000126177 0.000268970 3 6 0.000143046 0.000066337 0.000267439 4 6 0.000237736 -0.000370251 -0.000581689 5 6 -0.000136085 0.000104091 0.000107502 6 6 -0.000046333 0.000048401 0.000352716 7 6 0.000517274 -0.000228916 -0.000493174 8 1 0.000002430 0.000014580 0.000060762 9 1 0.000001250 0.000013005 0.000052973 10 1 -0.000053983 -0.000010930 0.000010282 11 35 0.000052765 0.000020727 0.000230464 12 7 0.000148783 0.000237253 0.000197152 13 6 -0.000084167 -0.000786408 -0.000392642 14 6 -0.000260890 -0.000071551 0.000144273 15 1 -0.000055308 -0.000007030 0.000127878 16 1 0.000119529 -0.000029362 0.000002604 17 1 0.000140682 -0.000019739 0.000088396 18 8 -0.000156028 0.001094045 -0.000146596 19 1 -0.000198434 -0.000031321 0.000089082 20 1 -0.000081586 0.000191443 0.000203852 21 1 0.000051265 -0.000388578 -0.000034361 22 1 -0.000022300 0.000204944 0.000043817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001094045 RMS 0.000264905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001026951 RMS 0.000207225 Search for a local minimum. Step number 29 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 27 28 29 DE= -5.12D-05 DEPred=-1.79D-05 R= 2.87D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 2.0448D+00 6.7450D-01 Trust test= 2.87D+00 RLast= 2.25D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 -1 0 -1 0 ITU= 0 1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00021 0.00143 0.00786 0.01583 0.01734 Eigenvalues --- 0.02114 0.02191 0.02209 0.02230 0.02234 Eigenvalues --- 0.02246 0.02353 0.02905 0.03248 0.04495 Eigenvalues --- 0.06679 0.06969 0.07255 0.07533 0.15296 Eigenvalues --- 0.15666 0.15957 0.15993 0.15997 0.16007 Eigenvalues --- 0.16046 0.16319 0.16500 0.17155 0.17458 Eigenvalues --- 0.21831 0.22038 0.22738 0.23671 0.24416 Eigenvalues --- 0.25275 0.26360 0.30775 0.32064 0.33753 Eigenvalues --- 0.34032 0.34539 0.34674 0.34901 0.34988 Eigenvalues --- 0.35188 0.35620 0.35654 0.35874 0.39145 Eigenvalues --- 0.41719 0.43502 0.44773 0.45752 0.47001 Eigenvalues --- 0.47702 0.49131 0.52654 0.61002 1.09149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.19656579D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88929 0.66048 -2.00000 1.45023 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03195001 RMS(Int)= 0.00105001 Iteration 2 RMS(Cart)= 0.00109898 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84202 0.00042 0.00013 0.00007 0.00020 2.84222 R2 2.05970 -0.00002 0.00006 -0.00019 -0.00012 2.05958 R3 2.06471 -0.00029 0.00000 -0.00025 -0.00024 2.06447 R4 2.06360 -0.00017 0.00009 0.00057 0.00066 2.06426 R5 2.65711 0.00013 -0.00023 0.00025 0.00002 2.65713 R6 2.63862 -0.00039 0.00007 -0.00017 -0.00011 2.63851 R7 2.64305 -0.00016 0.00025 -0.00022 0.00004 2.64309 R8 2.68513 -0.00041 -0.00036 -0.00051 -0.00087 2.68427 R9 2.61853 0.00019 -0.00030 -0.00010 -0.00040 2.61813 R10 3.63463 0.00015 0.00019 0.00009 0.00028 3.63491 R11 2.62566 -0.00015 0.00025 0.00007 0.00032 2.62598 R12 2.04313 0.00000 -0.00000 -0.00000 -0.00001 2.04312 R13 2.62334 0.00030 -0.00011 0.00010 -0.00001 2.62334 R14 2.04651 0.00003 -0.00002 0.00002 -0.00000 2.04651 R15 2.04754 -0.00003 -0.00004 -0.00007 -0.00011 2.04743 R16 2.58288 0.00013 -0.00002 0.00046 0.00045 2.58333 R17 1.90864 -0.00007 -0.00010 0.00023 0.00014 1.90878 R18 2.85776 -0.00017 0.00012 0.00011 0.00023 2.85800 R19 2.31540 0.00103 -0.00025 -0.00005 -0.00030 2.31510 R20 2.06211 -0.00012 -0.00022 0.00100 0.00079 2.06289 R21 2.06177 0.00006 -0.00002 -0.00087 -0.00089 2.06089 R22 2.05829 0.00010 0.00035 -0.00046 -0.00011 2.05818 A1 1.92997 -0.00036 0.00028 0.00006 0.00033 1.93030 A2 1.93349 0.00034 0.00040 0.00065 0.00105 1.93453 A3 1.94203 -0.00001 -0.00061 -0.00103 -0.00164 1.94039 A4 1.89324 0.00001 0.00015 0.00094 0.00108 1.89432 A5 1.89249 0.00022 -0.00022 -0.00063 -0.00085 1.89165 A6 1.87071 -0.00019 0.00000 0.00004 0.00004 1.87075 A7 2.11683 0.00030 -0.00071 -0.00125 -0.00195 2.11488 A8 2.09807 -0.00015 0.00038 0.00116 0.00154 2.09961 A9 2.06822 -0.00015 0.00030 0.00007 0.00037 2.06859 A10 2.07860 0.00014 -0.00036 0.00001 -0.00034 2.07826 A11 2.10476 -0.00007 0.00034 -0.00032 0.00002 2.10478 A12 2.09930 -0.00008 -0.00003 0.00026 0.00022 2.09953 A13 2.12889 -0.00004 0.00024 -0.00003 0.00021 2.12910 A14 2.09143 0.00035 -0.00045 -0.00051 -0.00096 2.09047 A15 2.06285 -0.00031 0.00021 0.00054 0.00075 2.06361 A16 2.07190 -0.00003 -0.00005 0.00005 0.00000 2.07190 A17 2.10090 0.00007 0.00018 0.00032 0.00050 2.10140 A18 2.11036 -0.00004 -0.00013 -0.00037 -0.00050 2.10987 A19 2.09713 -0.00008 -0.00005 0.00003 -0.00002 2.09711 A20 2.08733 -0.00000 -0.00015 -0.00027 -0.00042 2.08690 A21 2.09868 0.00009 0.00020 0.00024 0.00044 2.09913 A22 2.12132 0.00017 -0.00010 -0.00013 -0.00023 2.12109 A23 2.07329 -0.00003 -0.00010 -0.00005 -0.00014 2.07315 A24 2.08842 -0.00014 0.00019 0.00018 0.00037 2.08879 A25 2.16979 0.00046 0.00203 0.00119 0.00324 2.17303 A26 2.04338 -0.00039 -0.00034 -0.00037 -0.00070 2.04268 A27 2.04165 -0.00005 -0.00084 0.00031 -0.00051 2.04114 A28 2.01760 -0.00072 -0.00147 0.00097 -0.00048 2.01713 A29 2.13841 0.00062 0.00044 0.00016 0.00063 2.13904 A30 2.12710 0.00010 0.00097 -0.00119 -0.00020 2.12690 A31 1.89609 -0.00011 -0.00036 -0.00150 -0.00186 1.89424 A32 1.89538 0.00013 -0.00025 0.00107 0.00082 1.89620 A33 1.98120 0.00007 -0.00007 0.00102 0.00094 1.98214 A34 1.87959 0.00001 0.00022 -0.00068 -0.00046 1.87914 A35 1.90249 0.00003 0.00075 -0.00325 -0.00250 1.89999 A36 1.90649 -0.00014 -0.00030 0.00324 0.00295 1.90944 D1 2.84738 0.00003 0.01076 0.03478 0.04554 2.89292 D2 -0.28198 0.00013 0.01185 0.03737 0.04921 -0.23277 D3 -1.33619 0.00003 0.01138 0.03642 0.04780 -1.28838 D4 1.81764 0.00013 0.01247 0.03900 0.05147 1.86911 D5 0.74306 0.00001 0.01124 0.03623 0.04747 0.79053 D6 -2.38631 0.00010 0.01234 0.03881 0.05114 -2.33516 D7 -3.10493 0.00019 0.00149 0.00288 0.00437 -3.10056 D8 0.00208 0.00011 0.00011 0.00110 0.00121 0.00329 D9 0.02464 0.00009 0.00042 0.00035 0.00077 0.02541 D10 3.13164 0.00001 -0.00096 -0.00143 -0.00239 3.12926 D11 3.11012 -0.00012 -0.00146 -0.00246 -0.00393 3.10619 D12 -0.01283 -0.00009 -0.00108 -0.00272 -0.00380 -0.01663 D13 -0.01958 -0.00003 -0.00040 0.00006 -0.00034 -0.01992 D14 3.14066 0.00000 -0.00002 -0.00020 -0.00021 3.14044 D15 -0.01011 -0.00011 -0.00025 -0.00064 -0.00089 -0.01100 D16 3.12714 -0.00006 -0.00111 0.00018 -0.00093 3.12621 D17 -3.11723 -0.00003 0.00111 0.00115 0.00226 -3.11497 D18 0.02003 0.00002 0.00025 0.00197 0.00222 0.02224 D19 1.20627 0.00008 0.00137 -0.00499 -0.00362 1.20265 D20 -2.19730 0.00016 0.00549 0.00014 0.00563 -2.19167 D21 -1.97031 -0.00000 -0.00002 -0.00681 -0.00683 -1.97714 D22 0.90930 0.00008 0.00409 -0.00167 0.00242 0.91172 D23 -0.01031 0.00005 0.00004 0.00050 0.00055 -0.00976 D24 3.13909 0.00003 -0.00043 0.00073 0.00031 3.13940 D25 3.13555 -0.00000 0.00089 -0.00030 0.00059 3.13614 D26 0.00177 -0.00002 0.00042 -0.00007 0.00035 0.00212 D27 0.01577 0.00002 -0.00001 -0.00008 -0.00009 0.01568 D28 -3.13563 -0.00001 -0.00005 0.00001 -0.00004 -3.13567 D29 -3.13368 0.00004 0.00046 -0.00030 0.00016 -3.13352 D30 -0.00189 0.00000 0.00042 -0.00022 0.00021 -0.00168 D31 -0.00081 -0.00003 0.00019 -0.00020 -0.00001 -0.00083 D32 3.12197 -0.00006 -0.00020 0.00006 -0.00014 3.12183 D33 -3.13254 0.00001 0.00023 -0.00029 -0.00005 -3.13259 D34 -0.00975 -0.00002 -0.00015 -0.00003 -0.00018 -0.00994 D35 3.07476 0.00000 0.00181 0.01664 0.01845 3.09322 D36 -0.07937 0.00019 0.00354 0.01121 0.01474 -0.06462 D37 0.19491 -0.00003 -0.00237 0.01160 0.00924 0.20415 D38 -2.95922 0.00016 -0.00064 0.00617 0.00553 -2.95369 D39 2.13267 0.00006 0.01279 -0.09768 -0.08489 2.04777 D40 -2.11084 0.00008 0.01272 -0.09873 -0.08600 -2.19684 D41 0.01321 0.00004 0.01214 -0.09314 -0.08101 -0.06779 D42 -0.99648 -0.00013 0.01107 -0.09230 -0.08122 -1.07770 D43 1.04320 -0.00011 0.01101 -0.09334 -0.08233 0.96088 D44 -3.11593 -0.00015 0.01043 -0.08776 -0.07733 3.08992 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.162390 0.001800 NO RMS Displacement 0.031956 0.001200 NO Predicted change in Energy=-2.070892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219238 -0.409157 -0.033565 2 6 0 -0.104327 -0.152185 1.443895 3 6 0 1.148283 -0.120618 2.081917 4 6 0 1.201328 0.072696 3.466138 5 6 0 0.056863 0.247040 4.227249 6 6 0 -1.177179 0.239995 3.588420 7 6 0 -1.251051 0.042307 2.216346 8 1 0 -2.218395 0.019904 1.728885 9 1 0 -2.080415 0.380562 4.169130 10 1 0 0.127613 0.392532 5.296250 11 35 0 2.902747 0.093911 4.363148 12 7 0 2.342391 -0.327990 1.341114 13 6 0 2.841926 0.546448 0.416660 14 6 0 4.162855 0.153726 -0.206420 15 1 0 4.012143 0.011025 -1.278143 16 1 0 4.867234 0.976334 -0.077893 17 1 0 4.588938 -0.756414 0.213491 18 8 0 2.255542 1.573221 0.096102 19 1 0 2.963526 -1.055448 1.665563 20 1 0 -1.248663 -0.645044 -0.302799 21 1 0 0.097732 0.465657 -0.606032 22 1 0 0.416620 -1.242950 -0.339701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504037 0.000000 3 C 2.535475 1.406095 0.000000 4 C 3.807638 2.417597 1.398661 0.000000 5 C 4.319880 2.816456 2.434917 1.385455 0.000000 6 C 3.802345 2.429775 2.794167 2.387517 1.389608 7 C 2.516060 1.396239 2.408613 2.752647 2.407547 8 H 2.699435 2.140121 3.388053 3.836058 3.386770 9 H 4.663720 3.408174 3.877129 3.370284 2.142233 10 H 5.400920 3.897583 3.411308 2.145802 1.081173 11 Br 5.415806 4.198226 2.885859 1.923514 2.853240 12 N 2.908311 2.455179 1.420453 2.445057 3.726134 13 C 3.238304 3.197454 2.467080 3.495043 4.729357 14 C 4.421477 4.585408 3.794654 4.718569 6.043617 15 H 4.430588 4.937758 4.416902 5.514770 6.783015 16 H 5.271977 5.320320 4.438319 5.178377 6.496598 17 H 4.827026 4.889348 3.966530 4.768966 6.136520 18 O 3.173511 3.219092 2.835238 3.836677 4.864086 19 H 3.665339 3.205736 2.083834 2.760457 4.087469 20 H 1.089883 2.145543 3.421585 4.552196 4.798077 21 H 1.092469 2.150525 2.944902 4.237324 4.838396 22 H 1.092357 2.154616 2.767526 4.102573 4.817316 6 7 8 9 10 6 C 0.000000 7 C 1.388209 0.000000 8 H 2.142532 1.083455 0.000000 9 H 1.082967 2.148401 2.470609 0.000000 10 H 2.154631 3.392518 4.285872 2.479099 0.000000 11 Br 4.155400 4.676052 5.759420 4.995169 2.942995 12 N 4.214305 3.716985 4.590443 5.297257 4.589934 13 C 5.129054 4.499499 5.254145 6.191768 5.585838 14 C 6.551658 5.932334 6.669608 7.627275 6.827853 15 H 7.117930 6.317724 6.918229 8.180990 7.645767 16 H 7.107670 6.600707 7.374641 8.164678 7.189314 17 H 6.755079 6.225339 7.017041 7.837095 6.859878 18 O 5.075170 4.374394 5.009480 6.067332 5.741397 19 H 4.745629 4.389884 5.292702 5.811309 4.829175 20 H 3.991239 2.611235 2.347397 4.662813 5.858332 21 H 4.389733 3.156621 3.318882 5.249166 5.902811 22 H 4.491042 3.311554 3.580105 5.403752 5.875566 11 12 13 14 15 11 Br 0.000000 12 N 3.102368 0.000000 13 C 3.972815 1.367038 0.000000 14 C 4.740507 2.437417 1.512386 0.000000 15 H 5.749938 3.124661 2.128013 1.091635 0.000000 16 H 4.935658 3.176424 2.128674 1.090574 1.761704 17 H 4.559161 2.549912 2.188784 1.089141 1.773873 18 O 4.562337 2.274248 1.225099 2.396733 2.722986 19 H 2.932863 1.010084 2.034850 2.530773 3.301872 20 H 6.288984 3.962151 4.320902 5.471001 5.390529 21 H 5.718309 3.075671 2.929681 4.096611 3.997629 22 H 5.484963 2.714938 3.107433 4.000344 3.921850 16 17 18 19 20 16 H 0.000000 17 H 1.778980 0.000000 18 O 2.684675 3.299351 0.000000 19 H 3.285099 2.199977 3.142348 0.000000 20 H 6.331164 5.861445 4.166446 4.667485 0.000000 21 H 4.825751 4.726099 2.525042 3.960641 1.771548 22 H 4.980133 4.236859 3.391516 3.246994 1.769752 21 22 21 H 0.000000 22 H 1.758396 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 2.447552 1.883948 -0.533061 2 6 0 0.978948 1.759535 -0.233311 3 6 0 0.337137 0.508518 -0.245010 4 6 0 -1.040132 0.448943 -0.008721 5 6 0 -1.790306 1.584745 0.249503 6 6 0 -1.146953 2.815952 0.284697 7 6 0 0.218117 2.896581 0.045517 8 1 0 0.708572 3.862606 0.056698 9 1 0 -1.718944 3.712149 0.490794 10 1 0 -2.854186 1.509187 0.426661 11 35 0 -1.942988 -1.249122 -0.045223 12 7 0 1.065714 -0.675109 -0.538080 13 6 0 2.016539 -1.221307 0.278250 14 6 0 2.620796 -2.521744 -0.202426 15 1 0 3.687821 -2.366481 -0.372775 16 1 0 2.516660 -3.267280 0.586676 17 1 0 2.169217 -2.899315 -1.118802 18 8 0 2.373345 -0.689418 1.322592 19 1 0 0.714786 -1.257123 -1.285327 20 1 0 2.713090 2.923508 -0.724505 21 1 0 3.047354 1.520909 0.304750 22 1 0 2.723275 1.291180 -1.408187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7782694 0.6316317 0.3725035 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 971.5769490924 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= 1.47D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.74D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999986 -0.000337 -0.000138 -0.005284 Ang= -0.61 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10716300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 76. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1363 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 76. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1219 94. Error on total polarization charges = 0.01822 SCF Done: E(RB3LYP) = -3053.27528246 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 -0.000034687 -0.000170561 -0.000553411 2 6 -0.000283532 0.000041987 0.000147180 3 6 -0.000069603 0.000172844 0.000566583 4 6 0.000554135 -0.000320765 -0.000779314 5 6 -0.000448532 0.000106946 0.000152438 6 6 0.000114565 0.000073097 0.000514471 7 6 0.000577207 -0.000170693 -0.000631895 8 1 -0.000032179 0.000027166 0.000071575 9 1 -0.000018987 0.000007838 0.000014526 10 1 -0.000006732 -0.000008594 0.000011917 11 35 -0.000020130 0.000036935 0.000290098 12 7 0.000433430 0.000050355 -0.000177853 13 6 0.000189603 -0.000985583 0.000137008 14 6 -0.000370352 0.000106693 0.000098153 15 1 -0.000045673 -0.000050745 0.000074840 16 1 0.000143988 -0.000066268 0.000068848 17 1 0.000117132 -0.000044999 0.000126422 18 8 -0.000447377 0.001141514 -0.000323978 19 1 -0.000243041 -0.000016877 -0.000007248 20 1 -0.000057834 0.000178105 0.000205917 21 1 -0.000061700 -0.000361116 -0.000038314 22 1 0.000010300 0.000252723 0.000032035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141514 RMS 0.000316505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001257244 RMS 0.000220576 Search for a local minimum. Step number 30 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 28 29 30 DE= -2.92D-05 DEPred=-2.07D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 2.0448D+00 7.0809D-01 Trust test= 1.41D+00 RLast= 2.36D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 -1 0 -1 ITU= 0 0 1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00024 0.00118 0.00788 0.01536 0.01701 Eigenvalues --- 0.02118 0.02190 0.02216 0.02230 0.02246 Eigenvalues --- 0.02247 0.02381 0.02912 0.03246 0.04473 Eigenvalues --- 0.06681 0.06972 0.07269 0.07562 0.15284 Eigenvalues --- 0.15614 0.15932 0.15994 0.16006 0.16034 Eigenvalues --- 0.16070 0.16312 0.16511 0.17034 0.17430 Eigenvalues --- 0.21214 0.22039 0.22741 0.23632 0.24410 Eigenvalues --- 0.25284 0.26707 0.30738 0.32077 0.33698 Eigenvalues --- 0.34045 0.34538 0.34678 0.34905 0.35009 Eigenvalues --- 0.35187 0.35619 0.35653 0.35874 0.39152 Eigenvalues --- 0.40912 0.43520 0.44813 0.45749 0.47023 Eigenvalues --- 0.47639 0.49123 0.52525 0.60488 1.08348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.26824022D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.41754 -0.48584 0.12016 -0.05185 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01317916 RMS(Int)= 0.00019942 Iteration 2 RMS(Cart)= 0.00020622 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84222 0.00038 0.00003 0.00049 0.00052 2.84274 R2 2.05958 -0.00004 -0.00004 -0.00007 -0.00011 2.05947 R3 2.06447 -0.00029 -0.00006 -0.00030 -0.00036 2.06410 R4 2.06426 -0.00019 0.00024 -0.00029 -0.00005 2.06420 R5 2.65713 0.00022 -0.00002 0.00020 0.00017 2.65731 R6 2.63851 -0.00043 -0.00003 -0.00063 -0.00066 2.63785 R7 2.64309 -0.00018 0.00001 -0.00043 -0.00042 2.64266 R8 2.68427 -0.00021 -0.00029 0.00011 -0.00018 2.68408 R9 2.61813 0.00035 -0.00015 0.00062 0.00046 2.61860 R10 3.63491 0.00012 0.00008 0.00019 0.00027 3.63519 R11 2.62598 -0.00030 0.00012 -0.00041 -0.00029 2.62569 R12 2.04312 0.00001 -0.00000 0.00001 0.00001 2.04313 R13 2.62334 0.00037 -0.00001 0.00051 0.00050 2.62384 R14 2.04651 0.00002 -0.00000 0.00001 0.00000 2.04652 R15 2.04743 -0.00000 -0.00004 0.00006 0.00002 2.04745 R16 2.58333 -0.00020 0.00017 -0.00045 -0.00028 2.58305 R17 1.90878 -0.00014 0.00005 -0.00013 -0.00008 1.90870 R18 2.85800 -0.00028 0.00009 -0.00055 -0.00047 2.85753 R19 2.31510 0.00126 -0.00013 0.00065 0.00051 2.31562 R20 2.06289 -0.00006 0.00035 -0.00001 0.00034 2.06323 R21 2.06089 0.00005 -0.00038 0.00005 -0.00033 2.06055 R22 2.05818 0.00013 -0.00008 0.00025 0.00017 2.05835 A1 1.93030 -0.00037 0.00017 -0.00132 -0.00115 1.92915 A2 1.93453 0.00035 0.00028 0.00099 0.00127 1.93580 A3 1.94039 0.00001 -0.00054 0.00004 -0.00050 1.93989 A4 1.89432 -0.00002 0.00042 -0.00034 0.00008 1.89441 A5 1.89165 0.00022 -0.00038 0.00085 0.00047 1.89211 A6 1.87075 -0.00019 0.00006 -0.00019 -0.00013 1.87062 A7 2.11488 0.00049 -0.00077 0.00088 0.00010 2.11498 A8 2.09961 -0.00029 0.00060 -0.00057 0.00002 2.09964 A9 2.06859 -0.00020 0.00015 -0.00031 -0.00016 2.06843 A10 2.07826 0.00018 -0.00013 0.00032 0.00019 2.07845 A11 2.10478 -0.00007 0.00001 -0.00020 -0.00019 2.10460 A12 2.09953 -0.00011 0.00008 -0.00012 -0.00003 2.09949 A13 2.12910 -0.00009 0.00007 -0.00015 -0.00008 2.12902 A14 2.09047 0.00053 -0.00038 0.00115 0.00077 2.09124 A15 2.06361 -0.00045 0.00031 -0.00099 -0.00069 2.06292 A16 2.07190 -0.00003 0.00000 -0.00005 -0.00005 2.07185 A17 2.10140 0.00002 0.00016 -0.00007 0.00010 2.10149 A18 2.10987 0.00001 -0.00017 0.00012 -0.00005 2.10982 A19 2.09711 -0.00006 -0.00000 -0.00013 -0.00014 2.09698 A20 2.08690 0.00003 -0.00015 0.00023 0.00008 2.08698 A21 2.09913 0.00003 0.00016 -0.00010 0.00006 2.09918 A22 2.12109 0.00020 -0.00010 0.00031 0.00021 2.12130 A23 2.07315 -0.00002 -0.00006 0.00027 0.00020 2.07335 A24 2.08879 -0.00018 0.00017 -0.00058 -0.00041 2.08838 A25 2.17303 0.00012 0.00106 0.00030 0.00135 2.17437 A26 2.04268 -0.00021 -0.00027 -0.00029 -0.00057 2.04211 A27 2.04114 0.00009 -0.00011 0.00007 -0.00004 2.04110 A28 2.01713 -0.00066 0.00001 -0.00126 -0.00126 2.01587 A29 2.13904 0.00048 0.00016 0.00048 0.00064 2.13968 A30 2.12690 0.00018 -0.00019 0.00079 0.00059 2.12749 A31 1.89424 -0.00004 -0.00082 0.00055 -0.00027 1.89397 A32 1.89620 0.00015 0.00021 0.00070 0.00090 1.89711 A33 1.98214 -0.00004 0.00062 -0.00119 -0.00058 1.98156 A34 1.87914 0.00005 -0.00028 0.00094 0.00066 1.87979 A35 1.89999 0.00003 -0.00108 -0.00008 -0.00117 1.89883 A36 1.90944 -0.00014 0.00131 -0.00079 0.00051 1.90996 D1 2.89292 0.00001 0.01652 0.00032 0.01684 2.90976 D2 -0.23277 0.00008 0.01777 0.00091 0.01868 -0.21409 D3 -1.28838 -0.00003 0.01734 -0.00033 0.01701 -1.27137 D4 1.86911 0.00003 0.01860 0.00027 0.01886 1.88797 D5 0.79053 -0.00003 0.01724 0.00011 0.01735 0.80788 D6 -2.33516 0.00004 0.01850 0.00070 0.01920 -2.31596 D7 -3.10056 0.00014 0.00140 0.00141 0.00281 -3.09775 D8 0.00329 0.00009 0.00043 0.00160 0.00203 0.00532 D9 0.02541 0.00007 0.00017 0.00083 0.00100 0.02640 D10 3.12926 0.00003 -0.00080 0.00102 0.00022 3.12947 D11 3.10619 -0.00008 -0.00132 -0.00086 -0.00218 3.10401 D12 -0.01663 -0.00006 -0.00129 -0.00094 -0.00223 -0.01886 D13 -0.01992 -0.00002 -0.00009 -0.00029 -0.00038 -0.02030 D14 3.14044 -0.00001 -0.00006 -0.00037 -0.00043 3.14001 D15 -0.01100 -0.00008 -0.00021 -0.00085 -0.00105 -0.01205 D16 3.12621 -0.00004 -0.00025 -0.00045 -0.00070 3.12552 D17 -3.11497 -0.00004 0.00077 -0.00104 -0.00027 -3.11524 D18 0.02224 0.00000 0.00072 -0.00064 0.00009 0.02233 D19 1.20265 0.00009 -0.00133 0.00100 -0.00032 1.20233 D20 -2.19167 0.00009 0.00177 0.00138 0.00316 -2.18851 D21 -1.97714 0.00005 -0.00232 0.00121 -0.00111 -1.97825 D22 0.91172 0.00006 0.00078 0.00158 0.00237 0.91409 D23 -0.00976 0.00003 0.00015 0.00029 0.00044 -0.00933 D24 3.13940 0.00003 0.00011 0.00027 0.00038 3.13977 D25 3.13614 -0.00001 0.00019 -0.00011 0.00008 3.13623 D26 0.00212 -0.00002 0.00015 -0.00013 0.00002 0.00214 D27 0.01568 0.00002 -0.00006 0.00027 0.00021 0.01589 D28 -3.13567 -0.00001 -0.00001 0.00014 0.00013 -3.13554 D29 -3.13352 0.00003 -0.00002 0.00029 0.00027 -3.13324 D30 -0.00168 0.00000 0.00003 0.00016 0.00019 -0.00149 D31 -0.00083 -0.00002 0.00003 -0.00026 -0.00023 -0.00106 D32 3.12183 -0.00004 0.00000 -0.00017 -0.00017 3.12166 D33 -3.13259 0.00000 -0.00002 -0.00013 -0.00015 -3.13275 D34 -0.00994 -0.00001 -0.00005 -0.00005 -0.00009 -0.01003 D35 3.09322 -0.00011 0.00682 -0.00343 0.00339 3.09661 D36 -0.06462 -0.00001 0.00519 -0.00322 0.00197 -0.06265 D37 0.20415 -0.00008 0.00374 -0.00376 -0.00002 0.20413 D38 -2.95369 0.00003 0.00211 -0.00354 -0.00143 -2.95512 D39 2.04777 -0.00001 -0.03743 -0.00080 -0.03823 2.00954 D40 -2.19684 0.00010 -0.03810 0.00100 -0.03710 -2.23394 D41 -0.06779 0.00000 -0.03587 -0.00031 -0.03618 -0.10397 D42 -1.07770 -0.00011 -0.03581 -0.00101 -0.03682 -1.11452 D43 0.96088 -0.00000 -0.03648 0.00079 -0.03570 0.92518 D44 3.08992 -0.00010 -0.03426 -0.00051 -0.03477 3.05515 Item Value Threshold Converged? Maximum Force 0.001257 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.065931 0.001800 NO RMS Displacement 0.013179 0.001200 NO Predicted change in Energy=-6.394749D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218232 -0.406851 -0.034385 2 6 0 -0.103804 -0.150190 1.443446 3 6 0 1.148575 -0.119199 2.082153 4 6 0 1.201088 0.070364 3.466687 5 6 0 0.056079 0.242857 4.227849 6 6 0 -1.177525 0.237156 3.588496 7 6 0 -1.250569 0.042332 2.215698 8 1 0 -2.217832 0.020837 1.728013 9 1 0 -2.081089 0.376397 4.169018 10 1 0 0.126253 0.385832 5.297233 11 35 0 2.901632 0.089732 4.365706 12 7 0 2.342920 -0.324418 1.341318 13 6 0 2.843418 0.550761 0.418307 14 6 0 4.162322 0.154574 -0.206269 15 1 0 4.001860 -0.023864 -1.271385 16 1 0 4.858637 0.988253 -0.110931 17 1 0 4.602656 -0.737827 0.236622 18 8 0 2.258996 1.579441 0.099239 19 1 0 2.962617 -1.054165 1.663232 20 1 0 -1.250903 -0.625445 -0.305545 21 1 0 0.115197 0.460957 -0.607799 22 1 0 0.404178 -1.251983 -0.336945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504312 0.000000 3 C 2.535871 1.406186 0.000000 4 C 3.807848 2.417620 1.398437 0.000000 5 C 4.320186 2.816549 2.434881 1.385701 0.000000 6 C 3.802664 2.429846 2.794065 2.387563 1.389454 7 C 2.516021 1.395890 2.408282 2.752523 2.407549 8 H 2.699512 2.139940 3.387879 3.835942 3.386613 9 H 4.663938 3.408181 3.877029 3.370402 2.142144 10 H 5.401219 3.897681 3.411296 2.146087 1.081179 11 Br 5.416729 4.198787 2.886430 1.923658 2.853003 12 N 2.908411 2.455044 1.420356 2.444755 3.726058 13 C 3.239699 3.198180 2.467736 3.495805 4.730399 14 C 4.419728 4.584132 3.794008 4.718750 6.044041 15 H 4.414298 4.923692 4.404150 5.504773 6.773618 16 H 5.265623 5.323341 4.449790 5.198032 6.514998 17 H 4.839830 4.894129 3.964765 4.759954 6.128866 18 O 3.178029 3.222008 2.837315 3.838774 4.866695 19 H 3.663157 3.204436 2.083364 2.760435 4.087480 20 H 1.089825 2.144918 3.422701 4.552597 4.797271 21 H 1.092277 2.151527 2.939437 4.234756 4.840925 22 H 1.092330 2.154480 2.772970 4.105031 4.815918 6 7 8 9 10 6 C 0.000000 7 C 1.388476 0.000000 8 H 2.142529 1.083465 0.000000 9 H 1.082970 2.148679 2.470553 0.000000 10 H 2.154466 3.392564 4.285707 2.478975 0.000000 11 Br 4.155155 4.676062 5.759434 4.994835 2.942473 12 N 4.214108 3.716478 4.590119 5.297064 4.589917 13 C 5.129954 4.499983 5.254750 6.192658 5.586959 14 C 6.551414 5.931097 6.668260 7.627091 6.828753 15 H 7.107222 6.304930 6.905285 8.170708 7.637730 16 H 7.119351 6.605329 7.375231 8.176316 7.211561 17 H 6.752491 6.227812 7.022740 7.834391 6.849130 18 O 5.078023 4.377117 5.012399 6.070153 5.743904 19 H 4.744989 4.388447 5.291207 5.810718 4.829546 20 H 3.989113 2.608178 2.342646 4.659894 5.857505 21 H 4.396601 3.164285 3.330577 5.258213 5.905520 22 H 4.486469 3.305969 3.571982 5.397396 5.873980 11 12 13 14 15 11 Br 0.000000 12 N 3.103322 0.000000 13 C 3.974657 1.366889 0.000000 14 C 4.743048 2.436120 1.512140 0.000000 15 H 5.744580 3.109442 2.127731 1.091815 0.000000 16 H 4.967645 3.187627 2.128991 1.090397 1.762130 17 H 4.541770 2.549052 2.188238 1.089232 1.773353 18 O 4.564533 2.274748 1.225371 2.397129 2.736197 19 H 2.935233 1.010042 2.034659 2.528908 3.279256 20 H 6.290915 3.964635 4.320981 5.470035 5.374594 21 H 5.712949 3.062453 2.916187 4.078519 3.972600 22 H 5.491120 2.726841 3.125729 4.014863 3.914686 16 17 18 19 20 16 H 0.000000 17 H 1.779234 0.000000 18 O 2.674287 3.298688 0.000000 19 H 3.303638 2.196592 3.142775 0.000000 20 H 6.322055 5.879687 4.164704 4.670506 0.000000 21 H 4.798452 4.720955 2.519282 3.944740 1.771399 22 H 4.991187 4.268554 3.412853 3.253528 1.769980 21 22 21 H 0.000000 22 H 1.758134 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 2.446441 1.885586 -0.534348 2 6 0 0.978103 1.759987 -0.232416 3 6 0 0.337003 0.508498 -0.243590 4 6 0 -1.040242 0.448070 -0.008704 5 6 0 -1.791396 1.583649 0.248965 6 6 0 -1.148827 2.815085 0.284392 7 6 0 0.216568 2.896303 0.045721 8 1 0 0.706190 3.862761 0.056982 9 1 0 -1.721356 3.711021 0.490139 10 1 0 -2.855361 1.507578 0.425431 11 35 0 -1.943283 -1.250055 -0.045435 12 7 0 1.066551 -0.674639 -0.535750 13 6 0 2.017944 -1.220751 0.279725 14 6 0 2.624265 -2.518293 -0.205376 15 1 0 3.683008 -2.350222 -0.412443 16 1 0 2.555883 -3.256513 0.594199 17 1 0 2.149196 -2.911494 -1.103223 18 8 0 2.374458 -0.690516 1.325327 19 1 0 0.717498 -1.255501 -1.284713 20 1 0 2.713005 2.927797 -0.708870 21 1 0 3.048709 1.507151 0.294585 22 1 0 2.717451 1.307156 -1.420439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7782597 0.6311258 0.3723859 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 971.4589082931 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= 1.46D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.72D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000121 -0.000139 -0.000330 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= 10637067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1030 456. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 915 374. Error on total polarization charges = 0.01822 SCF Done: E(RB3LYP) = -3053.27529177 A.U. after 9 cycles NFock= 9 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 -0.000065670 -0.000104220 -0.000344641 2 6 -0.000164015 0.000023299 0.000026684 3 6 -0.000083081 0.000169924 0.000446357 4 6 0.000458342 -0.000210747 -0.000556875 5 6 -0.000383387 0.000074155 0.000095332 6 6 0.000127467 0.000054311 0.000377669 7 6 0.000349977 -0.000092864 -0.000419761 8 1 -0.000020487 0.000019106 0.000059176 9 1 -0.000020043 0.000004870 0.000001617 10 1 0.000011855 -0.000010331 0.000003628 11 35 -0.000040523 0.000025644 0.000185198 12 7 0.000370440 -0.000035068 -0.000146095 13 6 0.000115352 -0.000710884 0.000200986 14 6 -0.000257875 0.000077171 0.000011156 15 1 -0.000008510 -0.000025611 0.000051872 16 1 0.000100729 -0.000058504 0.000047753 17 1 0.000091935 -0.000030814 0.000083164 18 8 -0.000337923 0.000798161 -0.000225728 19 1 -0.000185774 0.000001514 -0.000007297 20 1 -0.000034433 0.000102821 0.000117986 21 1 -0.000056663 -0.000240558 -0.000018660 22 1 0.000032287 0.000168624 0.000010479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798161 RMS 0.000227453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000891858 RMS 0.000149607 Search for a local minimum. Step number 31 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 28 29 30 31 DE= -9.31D-06 DEPred=-6.39D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 2.0448D+00 3.0013D-01 Trust test= 1.46D+00 RLast= 1.00D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 -1 0 ITU= -1 0 0 1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00024 0.00131 0.00792 0.01515 0.01712 Eigenvalues --- 0.02089 0.02188 0.02208 0.02223 0.02232 Eigenvalues --- 0.02247 0.02296 0.02908 0.03270 0.04431 Eigenvalues --- 0.06669 0.06961 0.07273 0.07414 0.15187 Eigenvalues --- 0.15537 0.15795 0.15992 0.16010 0.16025 Eigenvalues --- 0.16044 0.16278 0.16352 0.16756 0.17444 Eigenvalues --- 0.21494 0.22042 0.22740 0.23605 0.24394 Eigenvalues --- 0.25301 0.26344 0.30683 0.31609 0.33061 Eigenvalues --- 0.33907 0.34550 0.34608 0.34803 0.34935 Eigenvalues --- 0.35136 0.35618 0.35646 0.35873 0.36788 Eigenvalues --- 0.40651 0.43503 0.44813 0.45667 0.45976 Eigenvalues --- 0.47090 0.48067 0.49178 0.60373 0.93748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.88673244D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.72082 -0.77501 -0.19254 0.45997 -0.93918 RFO-DIIS coefs: 0.72595 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00468901 RMS(Int)= 0.00001694 Iteration 2 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84274 0.00025 0.00070 0.00020 0.00090 2.84364 R2 2.05947 -0.00002 -0.00007 -0.00003 -0.00010 2.05937 R3 2.06410 -0.00020 -0.00031 -0.00016 -0.00048 2.06363 R4 2.06420 -0.00011 -0.00027 0.00000 -0.00027 2.06394 R5 2.65731 0.00019 0.00013 0.00031 0.00045 2.65775 R6 2.63785 -0.00025 -0.00058 -0.00016 -0.00073 2.63712 R7 2.64266 -0.00016 -0.00035 -0.00047 -0.00082 2.64184 R8 2.68408 -0.00011 -0.00025 0.00024 -0.00001 2.68407 R9 2.61860 0.00027 0.00043 0.00040 0.00083 2.61943 R10 3.63519 0.00005 0.00034 -0.00023 0.00011 3.63530 R11 2.62569 -0.00024 -0.00027 -0.00034 -0.00060 2.62508 R12 2.04313 0.00000 0.00000 -0.00002 -0.00001 2.04312 R13 2.62384 0.00026 0.00047 0.00028 0.00075 2.62459 R14 2.04652 0.00002 0.00000 0.00003 0.00003 2.04655 R15 2.04745 -0.00001 0.00002 -0.00002 0.00000 2.04745 R16 2.58305 -0.00018 -0.00042 -0.00022 -0.00064 2.58241 R17 1.90870 -0.00012 -0.00016 -0.00005 -0.00021 1.90849 R18 2.85753 -0.00014 -0.00043 -0.00001 -0.00044 2.85709 R19 2.31562 0.00089 0.00058 0.00042 0.00100 2.31661 R20 2.06323 -0.00005 -0.00025 0.00003 -0.00022 2.06301 R21 2.06055 0.00003 0.00016 -0.00004 0.00012 2.06067 R22 2.05835 0.00009 0.00037 0.00002 0.00039 2.05874 A1 1.92915 -0.00021 -0.00130 -0.00012 -0.00142 1.92772 A2 1.93580 0.00022 0.00137 0.00027 0.00165 1.93745 A3 1.93989 0.00000 -0.00030 -0.00007 -0.00038 1.93952 A4 1.89441 -0.00002 -0.00026 -0.00016 -0.00043 1.89398 A5 1.89211 0.00014 0.00102 0.00026 0.00128 1.89339 A6 1.87062 -0.00013 -0.00049 -0.00018 -0.00067 1.86994 A7 2.11498 0.00036 0.00062 0.00034 0.00096 2.11594 A8 2.09964 -0.00019 -0.00039 -0.00002 -0.00041 2.09923 A9 2.06843 -0.00017 -0.00026 -0.00032 -0.00058 2.06785 A10 2.07845 0.00014 0.00018 0.00042 0.00060 2.07905 A11 2.10460 -0.00004 -0.00000 -0.00044 -0.00044 2.10415 A12 2.09949 -0.00010 -0.00021 0.00002 -0.00019 2.09930 A13 2.12902 -0.00007 -0.00001 -0.00026 -0.00027 2.12875 A14 2.09124 0.00037 0.00092 0.00051 0.00143 2.09267 A15 2.06292 -0.00030 -0.00090 -0.00025 -0.00116 2.06176 A16 2.07185 -0.00001 -0.00008 0.00004 -0.00003 2.07182 A17 2.10149 -0.00001 0.00010 -0.00017 -0.00007 2.10143 A18 2.10982 0.00002 -0.00002 0.00013 0.00010 2.10992 A19 2.09698 -0.00003 -0.00020 0.00007 -0.00014 2.09684 A20 2.08698 0.00003 0.00012 0.00012 0.00024 2.08722 A21 2.09918 0.00000 0.00008 -0.00019 -0.00011 2.09908 A22 2.12130 0.00013 0.00034 0.00005 0.00039 2.12169 A23 2.07335 -0.00000 0.00023 0.00027 0.00049 2.07384 A24 2.08838 -0.00013 -0.00057 -0.00031 -0.00088 2.08750 A25 2.17437 -0.00003 0.00149 -0.00125 0.00024 2.17462 A26 2.04211 -0.00010 -0.00054 0.00033 -0.00021 2.04190 A27 2.04110 0.00012 -0.00011 0.00083 0.00072 2.04182 A28 2.01587 -0.00037 -0.00192 0.00023 -0.00167 2.01420 A29 2.13968 0.00027 0.00083 -0.00019 0.00066 2.14034 A30 2.12749 0.00011 0.00106 -0.00005 0.00103 2.12853 A31 1.89397 -0.00000 0.00032 0.00067 0.00100 1.89496 A32 1.89711 0.00010 0.00020 0.00074 0.00094 1.89805 A33 1.98156 -0.00001 -0.00055 -0.00088 -0.00142 1.98014 A34 1.87979 0.00002 0.00068 0.00031 0.00099 1.88078 A35 1.89883 0.00001 0.00053 -0.00034 0.00020 1.89902 A36 1.90996 -0.00011 -0.00114 -0.00043 -0.00156 1.90840 D1 2.90976 -0.00001 0.00416 -0.00003 0.00413 2.91388 D2 -0.21409 0.00004 0.00623 0.00004 0.00627 -0.20782 D3 -1.27137 -0.00003 0.00387 -0.00014 0.00373 -1.26764 D4 1.88797 0.00002 0.00593 -0.00006 0.00587 1.89384 D5 0.80788 -0.00004 0.00395 -0.00023 0.00372 0.81160 D6 -2.31596 0.00000 0.00601 -0.00016 0.00586 -2.31010 D7 -3.09775 0.00009 0.00356 0.00013 0.00369 -3.09406 D8 0.00532 0.00006 0.00266 0.00013 0.00279 0.00811 D9 0.02640 0.00005 0.00153 0.00006 0.00158 0.02799 D10 3.12947 0.00001 0.00063 0.00005 0.00069 3.13016 D11 3.10401 -0.00005 -0.00256 0.00004 -0.00252 3.10149 D12 -0.01886 -0.00004 -0.00221 -0.00015 -0.00236 -0.02122 D13 -0.02030 -0.00001 -0.00056 0.00010 -0.00045 -0.02075 D14 3.14001 -0.00000 -0.00021 -0.00008 -0.00029 3.13972 D15 -0.01205 -0.00005 -0.00159 -0.00018 -0.00177 -0.01382 D16 3.12552 -0.00003 -0.00134 0.00030 -0.00104 3.12447 D17 -3.11524 -0.00002 -0.00070 -0.00016 -0.00087 -3.11610 D18 0.02233 0.00001 -0.00045 0.00031 -0.00014 0.02219 D19 1.20233 0.00008 0.00142 0.00131 0.00274 1.20506 D20 -2.18851 0.00007 0.00547 0.00099 0.00646 -2.18205 D21 -1.97825 0.00005 0.00052 0.00132 0.00184 -1.97641 D22 0.91409 0.00004 0.00457 0.00100 0.00557 0.91966 D23 -0.00933 0.00002 0.00061 0.00013 0.00074 -0.00859 D24 3.13977 0.00001 0.00022 0.00011 0.00033 3.14010 D25 3.13623 -0.00001 0.00036 -0.00034 0.00002 3.13625 D26 0.00214 -0.00001 -0.00003 -0.00035 -0.00039 0.00175 D27 0.01589 0.00001 0.00040 0.00003 0.00043 0.01632 D28 -3.13554 -0.00001 0.00005 -0.00001 0.00004 -3.13550 D29 -3.13324 0.00002 0.00080 0.00004 0.00084 -3.13240 D30 -0.00149 0.00000 0.00044 0.00001 0.00045 -0.00104 D31 -0.00106 -0.00001 -0.00042 -0.00014 -0.00056 -0.00162 D32 3.12166 -0.00003 -0.00076 0.00005 -0.00071 3.12095 D33 -3.13275 0.00000 -0.00006 -0.00011 -0.00017 -3.13291 D34 -0.01003 -0.00001 -0.00040 0.00008 -0.00032 -0.01034 D35 3.09661 -0.00007 -0.00190 0.00070 -0.00121 3.09540 D36 -0.06265 -0.00001 0.00073 -0.00026 0.00047 -0.06218 D37 0.20413 -0.00004 -0.00589 0.00108 -0.00481 0.19932 D38 -2.95512 0.00003 -0.00326 0.00012 -0.00313 -2.95826 D39 2.00954 0.00000 0.00774 -0.00103 0.00670 2.01625 D40 -2.23394 0.00007 0.00883 0.00011 0.00894 -2.22500 D41 -0.10397 -0.00000 0.00718 -0.00050 0.00668 -0.09729 D42 -1.11452 -0.00006 0.00512 -0.00007 0.00504 -1.10948 D43 0.92518 0.00001 0.00621 0.00107 0.00728 0.93246 D44 3.05515 -0.00007 0.00456 0.00046 0.00502 3.06017 Item Value Threshold Converged? Maximum Force 0.000892 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.020401 0.001800 NO RMS Displacement 0.004688 0.001200 NO Predicted change in Energy=-3.106868D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220393 -0.410579 -0.034874 2 6 0 -0.104025 -0.150047 1.442613 3 6 0 1.148721 -0.118016 2.081065 4 6 0 1.202266 0.070673 3.465240 5 6 0 0.057307 0.243564 4.227188 6 6 0 -1.176302 0.238130 3.588539 7 6 0 -1.249885 0.042653 2.215463 8 1 0 -2.217772 0.020831 1.729032 9 1 0 -2.079723 0.377652 4.169248 10 1 0 0.128087 0.386208 5.296570 11 35 0 2.902269 0.089957 4.365409 12 7 0 2.342659 -0.322585 1.339409 13 6 0 2.843673 0.553745 0.418270 14 6 0 4.162689 0.156296 -0.204697 15 1 0 4.005916 -0.014691 -1.271463 16 1 0 4.863587 0.985097 -0.100135 17 1 0 4.596848 -0.741078 0.234737 18 8 0 2.260748 1.584483 0.101089 19 1 0 2.960093 -1.055664 1.657731 20 1 0 -1.254588 -0.624862 -0.303434 21 1 0 0.116085 0.453015 -0.612371 22 1 0 0.398210 -1.259230 -0.334872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504787 0.000000 3 C 2.537176 1.406421 0.000000 4 C 3.808721 2.417878 1.398002 0.000000 5 C 4.320902 2.816881 2.434701 1.386140 0.000000 6 C 3.803118 2.430115 2.793752 2.387641 1.389135 7 C 2.515808 1.395502 2.407735 2.752411 2.407520 8 H 2.699445 2.139897 3.387696 3.835826 3.386204 9 H 4.664018 3.408282 3.876731 3.370654 2.142017 10 H 5.401907 3.898004 3.411071 2.146437 1.081173 11 Br 5.418859 4.199779 2.887284 1.923717 2.852456 12 N 2.909576 2.454931 1.420349 2.444239 3.725940 13 C 3.244034 3.198988 2.467592 3.494510 4.729472 14 C 4.422849 4.583921 3.792619 4.715917 6.041803 15 H 4.421262 4.927083 4.406096 5.504916 6.774465 16 H 5.272478 5.324077 4.446878 5.191661 6.509680 17 H 4.836086 4.889427 3.960646 4.755868 6.125081 18 O 3.186662 3.224970 2.838205 3.837905 4.865995 19 H 3.660128 3.202380 2.083138 2.761464 4.088553 20 H 1.089771 2.144277 3.423248 4.552231 4.796017 21 H 1.092024 2.152926 2.940580 4.237085 4.844446 22 H 1.092189 2.154525 2.775318 4.105606 4.815288 6 7 8 9 10 6 C 0.000000 7 C 1.388871 0.000000 8 H 2.142345 1.083465 0.000000 9 H 1.082986 2.148984 2.470027 0.000000 10 H 2.154235 3.392647 4.285310 2.478982 0.000000 11 Br 4.154542 4.675990 5.759347 4.994145 2.941243 12 N 4.213796 3.715810 4.589910 5.296771 4.589754 13 C 5.129368 4.499815 5.255504 6.191985 5.585721 14 C 6.549821 5.930097 6.668429 7.625490 6.826039 15 H 7.109073 6.307565 6.909307 8.172532 7.637888 16 H 7.116498 6.604903 7.377081 8.173505 7.204725 17 H 6.748044 6.222684 7.018011 7.829977 6.845638 18 O 5.078217 4.378625 5.015212 6.070094 5.742571 19 H 4.744648 4.386488 5.289065 5.810496 4.831191 20 H 3.987272 2.605848 2.339993 4.657336 5.856116 21 H 4.400465 3.167163 3.334044 5.262237 5.909331 22 H 4.484900 3.303835 3.569541 5.395057 5.873123 11 12 13 14 15 11 Br 0.000000 12 N 3.104839 0.000000 13 C 3.974724 1.366553 0.000000 14 C 4.741194 2.434358 1.511905 0.000000 15 H 5.744851 3.110928 2.128174 1.091698 0.000000 16 H 4.958743 3.183928 2.129522 1.090459 1.762721 17 H 4.541439 2.544957 2.187207 1.089438 1.773550 18 O 4.563943 2.275314 1.225898 2.398041 2.736214 19 H 2.940631 1.009929 2.034702 2.526602 3.279870 20 H 6.291941 3.966169 4.325010 5.474198 5.383520 21 H 5.716023 3.060823 2.917551 4.077897 3.972899 22 H 5.493929 2.731557 3.135983 4.023923 3.929582 16 17 18 19 20 16 H 0.000000 17 H 1.778474 0.000000 18 O 2.678531 3.299009 0.000000 19 H 3.298195 2.191539 3.143659 0.000000 20 H 6.329721 5.877282 4.171622 4.668543 0.000000 21 H 4.804609 4.713883 2.527612 3.939271 1.770878 22 H 5.003168 4.268665 3.427216 3.251945 1.770636 21 22 21 H 0.000000 22 H 1.757380 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 2.451212 1.882581 -0.537781 2 6 0 0.983062 1.758327 -0.232036 3 6 0 0.339137 0.508021 -0.242845 4 6 0 -1.037910 0.449902 -0.008804 5 6 0 -1.786985 1.587133 0.249995 6 6 0 -1.142044 2.816940 0.286348 7 6 0 0.223786 2.895466 0.046963 8 1 0 0.714551 3.861341 0.058474 9 1 0 -1.712501 3.714025 0.492931 10 1 0 -2.851132 1.513023 0.426153 11 35 0 -1.946326 -1.245401 -0.046426 12 7 0 1.066556 -0.676395 -0.535097 13 6 0 2.014828 -1.225899 0.281170 14 6 0 2.616222 -2.524713 -0.205927 15 1 0 3.677249 -2.363238 -0.405809 16 1 0 2.536662 -3.267498 0.588454 17 1 0 2.143411 -2.909812 -1.108715 18 8 0 2.370933 -0.698737 1.329080 19 1 0 0.719478 -1.253543 -1.287689 20 1 0 2.717914 2.925531 -0.707269 21 1 0 3.056529 1.499341 0.286375 22 1 0 2.718041 1.307973 -1.427447 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7779433 0.6310498 0.3724238 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 971.3695566252 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= 1.46D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.71D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000199 0.000081 0.001229 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= 10625772. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1195 112. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1220. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1021 476. Error on total polarization charges = 0.01822 SCF Done: E(RB3LYP) = -3053.27529616 A.U. after 9 cycles NFock= 9 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 -0.000001548 0.000001335 -0.000013531 2 6 -0.000040467 -0.000009966 -0.000026043 3 6 -0.000070346 0.000054837 0.000144605 4 6 0.000158558 -0.000013189 -0.000143778 5 6 -0.000161024 0.000012602 0.000022528 6 6 0.000077035 0.000019203 0.000116261 7 6 0.000064773 -0.000009379 -0.000108583 8 1 -0.000003591 0.000004462 0.000010032 9 1 -0.000008755 0.000001583 -0.000009194 10 1 0.000019838 -0.000000859 0.000002796 11 35 -0.000026972 0.000004047 0.000030898 12 7 0.000108222 -0.000025696 -0.000085746 13 6 -0.000016068 -0.000210329 0.000118199 14 6 -0.000031684 -0.000051285 0.000076983 15 1 0.000001335 0.000026889 0.000007154 16 1 0.000008569 0.000012014 -0.000034599 17 1 0.000058777 0.000034276 -0.000047900 18 8 -0.000061019 0.000147699 -0.000064899 19 1 -0.000084375 -0.000012836 -0.000006876 20 1 -0.000000899 0.000004952 0.000018182 21 1 0.000008042 -0.000020603 0.000004829 22 1 0.000001598 0.000030242 -0.000011320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210329 RMS 0.000064925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171673 RMS 0.000044092 Search for a local minimum. Step number 32 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 28 29 30 31 32 DE= -4.39D-06 DEPred=-3.11D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 2.0448D+00 7.4744D-02 Trust test= 1.41D+00 RLast= 2.49D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 -1 ITU= 0 -1 0 0 1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00022 0.00137 0.00749 0.01482 0.01695 Eigenvalues --- 0.02045 0.02175 0.02194 0.02220 0.02230 Eigenvalues --- 0.02246 0.02283 0.02910 0.03249 0.04333 Eigenvalues --- 0.06679 0.06935 0.07263 0.07650 0.14798 Eigenvalues --- 0.15355 0.15767 0.15993 0.16002 0.16034 Eigenvalues --- 0.16070 0.16225 0.16390 0.16695 0.17436 Eigenvalues --- 0.21862 0.22105 0.22649 0.23689 0.24374 Eigenvalues --- 0.25117 0.25863 0.29993 0.31059 0.32424 Eigenvalues --- 0.33866 0.34493 0.34572 0.34807 0.34924 Eigenvalues --- 0.35108 0.35621 0.35624 0.35872 0.36761 Eigenvalues --- 0.40745 0.43417 0.44033 0.44844 0.45778 Eigenvalues --- 0.47088 0.47872 0.49186 0.60580 0.88651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.97146920D-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=T Rises=F RFO-DIIS coefs: 0.42330 1.19275 -0.47202 -0.51429 0.37026 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00367962 RMS(Int)= 0.00001580 Iteration 2 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84364 0.00000 0.00011 -0.00004 0.00007 2.84370 R2 2.05937 -0.00000 -0.00005 0.00005 0.00000 2.05937 R3 2.06363 -0.00002 -0.00001 -0.00001 -0.00002 2.06360 R4 2.06394 -0.00002 -0.00017 0.00004 -0.00013 2.06381 R5 2.65775 -0.00000 -0.00003 0.00006 0.00002 2.65778 R6 2.63712 -0.00006 -0.00016 0.00002 -0.00014 2.63697 R7 2.64184 -0.00005 -0.00003 -0.00014 -0.00017 2.64167 R8 2.68407 0.00001 -0.00011 0.00024 0.00013 2.68420 R9 2.61943 0.00010 0.00009 0.00013 0.00021 2.61964 R10 3.63530 -0.00001 0.00016 -0.00021 -0.00005 3.63525 R11 2.62508 -0.00007 -0.00003 -0.00012 -0.00015 2.62493 R12 2.04312 0.00000 0.00001 -0.00001 0.00000 2.04312 R13 2.62459 0.00008 0.00009 0.00006 0.00015 2.62474 R14 2.04655 0.00000 -0.00000 0.00001 0.00000 2.04655 R15 2.04745 -0.00000 0.00003 -0.00002 0.00001 2.04747 R16 2.58241 -0.00007 -0.00002 -0.00020 -0.00022 2.58219 R17 1.90849 -0.00005 0.00001 -0.00009 -0.00008 1.90841 R18 2.85709 0.00002 -0.00022 0.00009 -0.00013 2.85696 R19 2.31661 0.00017 0.00011 0.00010 0.00022 2.31683 R20 2.06301 -0.00001 0.00003 0.00006 0.00008 2.06309 R21 2.06067 0.00001 0.00007 -0.00010 -0.00004 2.06063 R22 2.05874 -0.00003 -0.00010 0.00008 -0.00002 2.05872 A1 1.92772 -0.00002 -0.00060 0.00033 -0.00026 1.92746 A2 1.93745 0.00001 0.00016 -0.00008 0.00007 1.93752 A3 1.93952 0.00002 0.00027 -0.00008 0.00019 1.93971 A4 1.89398 0.00001 -0.00006 -0.00009 -0.00015 1.89383 A5 1.89339 0.00001 0.00039 -0.00017 0.00022 1.89361 A6 1.86994 -0.00002 -0.00016 0.00009 -0.00007 1.86987 A7 2.11594 0.00001 0.00038 -0.00007 0.00031 2.11625 A8 2.09923 0.00001 -0.00030 0.00011 -0.00018 2.09904 A9 2.06785 -0.00002 -0.00009 -0.00003 -0.00012 2.06773 A10 2.07905 0.00005 0.00002 0.00014 0.00016 2.07922 A11 2.10415 -0.00008 0.00010 -0.00019 -0.00009 2.10406 A12 2.09930 0.00003 -0.00011 0.00005 -0.00006 2.09924 A13 2.12875 -0.00003 0.00003 -0.00012 -0.00009 2.12866 A14 2.09267 0.00009 0.00027 0.00009 0.00036 2.09303 A15 2.06176 -0.00006 -0.00030 0.00003 -0.00027 2.06149 A16 2.07182 -0.00000 -0.00003 0.00003 -0.00001 2.07181 A17 2.10143 -0.00002 0.00006 -0.00015 -0.00010 2.10133 A18 2.10992 0.00002 -0.00003 0.00013 0.00010 2.11002 A19 2.09684 -0.00000 -0.00011 0.00009 -0.00002 2.09682 A20 2.08722 0.00001 0.00005 0.00005 0.00010 2.08732 A21 2.09908 -0.00001 0.00006 -0.00014 -0.00008 2.09899 A22 2.12169 0.00001 0.00017 -0.00010 0.00007 2.12176 A23 2.07384 0.00000 -0.00002 0.00012 0.00009 2.07393 A24 2.08750 -0.00002 -0.00014 -0.00002 -0.00016 2.08734 A25 2.17462 -0.00015 0.00024 -0.00071 -0.00048 2.17414 A26 2.04190 0.00002 -0.00030 0.00030 -0.00000 2.04190 A27 2.04182 0.00013 0.00007 0.00036 0.00044 2.04226 A28 2.01420 0.00015 0.00005 0.00025 0.00031 2.01451 A29 2.14034 -0.00004 0.00018 -0.00024 -0.00005 2.14029 A30 2.12853 -0.00011 -0.00024 -0.00003 -0.00026 2.12827 A31 1.89496 -0.00004 -0.00026 0.00017 -0.00009 1.89488 A32 1.89805 -0.00001 -0.00047 0.00032 -0.00015 1.89790 A33 1.98014 0.00013 0.00090 -0.00032 0.00058 1.98072 A34 1.88078 -0.00003 -0.00029 0.00002 -0.00027 1.88051 A35 1.89902 -0.00002 -0.00009 -0.00011 -0.00019 1.89883 A36 1.90840 -0.00004 0.00013 -0.00006 0.00007 1.90847 D1 2.91388 0.00000 -0.00427 0.00014 -0.00413 2.90975 D2 -0.20782 -0.00000 -0.00377 -0.00045 -0.00422 -0.21204 D3 -1.26764 0.00000 -0.00464 0.00019 -0.00445 -1.27209 D4 1.89384 -0.00000 -0.00413 -0.00040 -0.00453 1.88931 D5 0.81160 -0.00001 -0.00455 0.00019 -0.00436 0.80723 D6 -2.31010 -0.00001 -0.00404 -0.00040 -0.00445 -2.31455 D7 -3.09406 -0.00001 0.00094 -0.00092 0.00002 -3.09404 D8 0.00811 0.00000 0.00133 -0.00092 0.00041 0.00852 D9 0.02799 -0.00000 0.00044 -0.00034 0.00010 0.02809 D10 3.13016 0.00001 0.00083 -0.00034 0.00049 3.13065 D11 3.10149 0.00001 -0.00057 0.00064 0.00008 3.10157 D12 -0.02122 0.00000 -0.00045 0.00052 0.00007 -0.02115 D13 -0.02075 0.00000 -0.00008 0.00007 -0.00001 -0.02076 D14 3.13972 0.00000 0.00004 -0.00006 -0.00002 3.13970 D15 -0.01382 0.00000 -0.00051 0.00040 -0.00011 -0.01393 D16 3.12447 0.00000 -0.00019 0.00017 -0.00002 3.12445 D17 -3.11610 -0.00000 -0.00091 0.00040 -0.00050 -3.11661 D18 0.02219 -0.00000 -0.00058 0.00017 -0.00041 0.02178 D19 1.20506 -0.00000 -0.00095 0.00168 0.00072 1.20579 D20 -2.18205 0.00000 -0.00088 0.00147 0.00059 -2.18146 D21 -1.97641 0.00001 -0.00056 0.00168 0.00113 -1.97528 D22 0.91966 0.00001 -0.00048 0.00148 0.00099 0.92065 D23 -0.00859 -0.00000 0.00020 -0.00017 0.00003 -0.00856 D24 3.14010 -0.00000 0.00029 -0.00026 0.00003 3.14013 D25 3.13625 -0.00000 -0.00012 0.00005 -0.00006 3.13619 D26 0.00175 -0.00000 -0.00003 -0.00004 -0.00006 0.00169 D27 0.01632 -0.00000 0.00017 -0.00011 0.00006 0.01638 D28 -3.13550 0.00000 0.00003 -0.00002 0.00001 -3.13549 D29 -3.13240 -0.00000 0.00008 -0.00002 0.00006 -3.13234 D30 -0.00104 -0.00000 -0.00006 0.00007 0.00002 -0.00103 D31 -0.00162 0.00000 -0.00024 0.00016 -0.00007 -0.00169 D32 3.12095 0.00000 -0.00035 0.00029 -0.00006 3.12089 D33 -3.13291 -0.00000 -0.00010 0.00007 -0.00002 -3.13294 D34 -0.01034 0.00000 -0.00022 0.00020 -0.00001 -0.01036 D35 3.09540 -0.00003 -0.00177 0.00079 -0.00098 3.09442 D36 -0.06218 -0.00003 -0.00075 -0.00037 -0.00113 -0.06330 D37 0.19932 -0.00002 -0.00179 0.00100 -0.00079 0.19853 D38 -2.95826 -0.00002 -0.00077 -0.00016 -0.00093 -2.95919 D39 2.01625 0.00003 -0.00991 -0.00078 -0.01068 2.00556 D40 -2.22500 -0.00003 -0.01065 -0.00048 -0.01113 -2.23613 D41 -0.09729 -0.00001 -0.01021 -0.00055 -0.01076 -0.10805 D42 -1.10948 0.00002 -0.01092 0.00038 -0.01054 -1.12002 D43 0.93246 -0.00004 -0.01167 0.00067 -0.01099 0.92147 D44 3.06017 -0.00001 -0.01123 0.00060 -0.01062 3.04955 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.016622 0.001800 NO RMS Displacement 0.003680 0.001200 NO Predicted change in Energy=-8.479424D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220993 -0.410027 -0.035272 2 6 0 -0.104086 -0.149926 1.442283 3 6 0 1.148639 -0.119058 2.080862 4 6 0 1.202438 0.069259 3.464986 5 6 0 0.057521 0.243069 4.226993 6 6 0 -1.175997 0.238895 3.588334 7 6 0 -1.249694 0.043665 2.215147 8 1 0 -2.217662 0.022797 1.728818 9 1 0 -2.079371 0.379141 4.168944 10 1 0 0.128501 0.385432 5.296400 11 35 0 2.902173 0.086984 4.365641 12 7 0 2.342499 -0.323991 1.339044 13 6 0 2.843962 0.553243 0.419181 14 6 0 4.163224 0.156840 -0.203770 15 1 0 4.004553 -0.023487 -1.268762 16 1 0 4.860272 0.989911 -0.107976 17 1 0 4.603108 -0.734845 0.241486 18 8 0 2.261054 1.584346 0.102714 19 1 0 2.959174 -1.057971 1.656617 20 1 0 -1.254829 -0.627419 -0.302721 21 1 0 0.111885 0.455015 -0.612665 22 1 0 0.400104 -1.256322 -0.336528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504822 0.000000 3 C 2.537436 1.406434 0.000000 4 C 3.808894 2.417928 1.397911 0.000000 5 C 4.320997 2.816944 2.434657 1.386254 0.000000 6 C 3.803111 2.430167 2.793660 2.387665 1.389053 7 C 2.515641 1.395426 2.407595 2.752399 2.407508 8 H 2.699266 2.139892 3.387631 3.835820 3.386127 9 H 4.663882 3.408276 3.876641 3.370735 2.142007 10 H 5.402003 3.898067 3.410994 2.146482 1.081174 11 Br 5.419338 4.199969 2.887481 1.923693 2.852303 12 N 2.909920 2.454941 1.420420 2.444180 3.725981 13 C 3.244745 3.198777 2.467244 3.493676 4.728625 14 C 4.423923 4.584052 3.792544 4.715262 6.041184 15 H 4.418840 4.924090 4.402880 5.501710 6.771516 16 H 5.271088 5.324226 4.449387 5.195518 6.512768 17 H 4.842939 4.893028 3.961799 4.754166 6.123965 18 O 3.187024 3.224288 2.837626 3.836799 4.864593 19 H 3.660025 3.202194 2.083166 2.761697 4.088904 20 H 1.089773 2.144119 3.422946 4.551828 4.795657 21 H 1.092011 2.153000 2.942705 4.238556 4.844603 22 H 1.092122 2.154643 2.774428 4.105169 4.815731 6 7 8 9 10 6 C 0.000000 7 C 1.388952 0.000000 8 H 2.142327 1.083473 0.000000 9 H 1.082988 2.149007 2.469883 0.000000 10 H 2.154223 3.392690 4.285280 2.479092 0.000000 11 Br 4.154365 4.675949 5.759311 4.993979 2.940857 12 N 4.213782 3.715720 4.589907 5.296760 4.589743 13 C 5.128588 4.499243 5.255146 6.191143 5.584725 14 C 6.549356 5.929895 6.668476 7.624962 6.825183 15 H 7.106217 6.304700 6.906778 8.169754 7.634942 16 H 7.117814 6.604844 7.376061 8.174579 7.208491 17 H 6.748898 6.225489 7.022043 7.830800 6.843193 18 O 5.076722 4.377376 5.014134 6.068446 5.741041 19 H 4.744790 4.386357 5.288942 5.810682 4.831578 20 H 3.987107 2.605771 2.340295 4.657126 5.855735 21 H 4.399289 3.165380 3.331088 5.260338 5.909499 22 H 4.486013 3.304973 3.571344 5.396464 5.873586 11 12 13 14 15 11 Br 0.000000 12 N 3.105226 0.000000 13 C 3.974334 1.366438 0.000000 14 C 4.740744 2.434443 1.511838 0.000000 15 H 5.742294 3.106988 2.128083 1.091742 0.000000 16 H 4.966154 3.187379 2.129337 1.090440 1.762570 17 H 4.536215 2.546329 2.187542 1.089427 1.773456 18 O 4.563516 2.275279 1.226013 2.397907 2.739682 19 H 2.941595 1.009885 2.034829 2.527161 3.274265 20 H 6.291633 3.965883 4.326107 5.475414 5.381363 21 H 5.718802 3.064581 2.922089 4.082825 3.976467 22 H 5.493197 2.729410 3.133380 4.021906 3.921861 16 17 18 19 20 16 H 0.000000 17 H 1.778493 0.000000 18 O 2.674636 3.298958 0.000000 19 H 3.304812 2.193063 3.143855 0.000000 20 H 6.328360 5.884142 4.173454 4.667141 0.000000 21 H 4.804998 4.724027 2.531024 3.942819 1.770773 22 H 4.999090 4.274492 3.424246 3.249740 1.770724 21 22 21 H 0.000000 22 H 1.757269 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 2.453518 1.880232 -0.538575 2 6 0 0.985318 1.757184 -0.232406 3 6 0 0.339891 0.507639 -0.243359 4 6 0 -1.037051 0.450873 -0.008912 5 6 0 -1.784799 1.588948 0.250625 6 6 0 -1.138477 2.817930 0.287228 7 6 0 0.227423 2.894978 0.047294 8 1 0 0.719154 3.860368 0.058988 9 1 0 -1.707741 3.715645 0.494373 10 1 0 -2.848964 1.515876 0.427121 11 35 0 -1.947829 -1.243131 -0.046666 12 7 0 1.066038 -0.677605 -0.535758 13 6 0 2.012931 -1.228181 0.281196 14 6 0 2.612693 -2.528188 -0.204522 15 1 0 3.671689 -2.365560 -0.414236 16 1 0 2.541722 -3.266890 0.594441 17 1 0 2.133317 -2.919239 -1.101254 18 8 0 2.369477 -0.700881 1.329021 19 1 0 0.718651 -1.253978 -1.288742 20 1 0 2.720011 2.922617 -0.711838 21 1 0 3.058855 1.500301 0.287081 22 1 0 2.720565 1.302257 -1.425908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7779861 0.6310588 0.3724549 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 971.3768271588 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= 1.46D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.72D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000048 -0.000013 0.000583 Ang= 0.07 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= 10614483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1525 218. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 980 30. Error on total polarization charges = 0.01822 SCF Done: E(RB3LYP) = -3053.27529668 A.U. after 8 cycles NFock= 8 Conv=0.82D-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 -0.000006086 0.000022137 0.000019180 2 6 -0.000029574 -0.000016673 -0.000020272 3 6 -0.000025525 0.000023735 0.000044014 4 6 0.000064633 0.000007996 -0.000043155 5 6 -0.000076610 0.000003109 0.000003730 6 6 0.000043997 0.000010931 0.000045827 7 6 0.000005718 0.000000471 -0.000032212 8 1 0.000002340 0.000000495 0.000004274 9 1 -0.000004440 0.000001815 -0.000005027 10 1 0.000012749 -0.000000868 0.000001627 11 35 -0.000013503 -0.000001461 0.000000302 12 7 0.000040098 -0.000016886 -0.000032774 13 6 -0.000022442 -0.000054930 0.000074641 14 6 0.000014210 -0.000007907 0.000014343 15 1 -0.000000694 0.000004570 -0.000001817 16 1 -0.000004576 -0.000006129 -0.000020658 17 1 0.000009748 0.000005626 -0.000025152 18 8 -0.000019154 0.000033464 -0.000023941 19 1 -0.000027119 -0.000011091 -0.000000604 20 1 0.000003776 -0.000003775 0.000001021 21 1 0.000028613 0.000001969 0.000007442 22 1 0.000003842 0.000003404 -0.000010789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076610 RMS 0.000024931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088163 RMS 0.000023434 Search for a local minimum. Step number 33 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 28 29 30 31 32 33 DE= -5.20D-07 DEPred=-8.48D-07 R= 6.14D-01 Trust test= 6.14D-01 RLast= 2.87D-02 DXMaxT set to 1.22D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= -1 0 -1 0 0 1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00030 0.00135 0.00720 0.01464 0.01672 Eigenvalues --- 0.02021 0.02175 0.02193 0.02220 0.02230 Eigenvalues --- 0.02246 0.02285 0.02921 0.03240 0.04570 Eigenvalues --- 0.06685 0.06933 0.07241 0.07627 0.14417 Eigenvalues --- 0.15378 0.15766 0.15974 0.15995 0.16036 Eigenvalues --- 0.16068 0.16253 0.16468 0.17110 0.17499 Eigenvalues --- 0.21268 0.22045 0.23018 0.23648 0.24143 Eigenvalues --- 0.24841 0.25685 0.29781 0.30689 0.32595 Eigenvalues --- 0.33775 0.34534 0.34610 0.34817 0.34936 Eigenvalues --- 0.35153 0.35618 0.35624 0.35872 0.36853 Eigenvalues --- 0.40634 0.43027 0.43871 0.44826 0.45751 Eigenvalues --- 0.47112 0.47896 0.49197 0.60043 0.87073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.90563499D-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: 2.30763 -0.80852 -1.04991 0.61294 0.25127 RFO-DIIS coefs: -0.31341 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00648110 RMS(Int)= 0.00004740 Iteration 2 RMS(Cart)= 0.00005002 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84370 -0.00002 0.00002 -0.00011 -0.00009 2.84361 R2 2.05937 -0.00000 0.00002 -0.00007 -0.00005 2.05933 R3 2.06360 0.00000 -0.00006 0.00006 -0.00000 2.06360 R4 2.06381 0.00001 0.00010 0.00001 0.00011 2.06392 R5 2.65778 -0.00002 0.00006 0.00000 0.00007 2.65784 R6 2.63697 -0.00002 -0.00006 -0.00005 -0.00010 2.63687 R7 2.64167 -0.00003 -0.00019 0.00000 -0.00019 2.64148 R8 2.68420 0.00000 0.00011 0.00004 0.00016 2.68436 R9 2.61964 0.00004 0.00013 0.00005 0.00018 2.61982 R10 3.63525 -0.00001 -0.00015 -0.00000 -0.00015 3.63510 R11 2.62493 -0.00003 -0.00011 -0.00002 -0.00013 2.62480 R12 2.04312 0.00000 -0.00001 0.00002 0.00001 2.04313 R13 2.62474 0.00003 0.00011 0.00004 0.00015 2.62489 R14 2.04655 0.00000 0.00001 -0.00000 0.00001 2.04656 R15 2.04747 -0.00000 -0.00003 0.00000 -0.00002 2.04744 R16 2.58219 -0.00003 -0.00018 0.00004 -0.00014 2.58205 R17 1.90841 -0.00001 -0.00009 0.00006 -0.00004 1.90837 R18 2.85696 0.00003 0.00007 -0.00004 0.00003 2.85699 R19 2.31683 0.00005 0.00013 -0.00003 0.00010 2.31692 R20 2.06309 -0.00000 0.00022 -0.00000 0.00022 2.06331 R21 2.06063 -0.00001 -0.00026 0.00002 -0.00023 2.06040 R22 2.05872 -0.00001 0.00003 -0.00008 -0.00004 2.05868 A1 1.92746 0.00001 0.00024 -0.00000 0.00023 1.92769 A2 1.93752 -0.00002 0.00014 -0.00025 -0.00011 1.93741 A3 1.93971 0.00001 -0.00027 0.00011 -0.00016 1.93955 A4 1.89383 0.00002 0.00005 0.00027 0.00032 1.89415 A5 1.89361 -0.00001 -0.00020 0.00014 -0.00006 1.89355 A6 1.86987 -0.00001 0.00004 -0.00026 -0.00022 1.86965 A7 2.11625 -0.00006 -0.00027 -0.00020 -0.00047 2.11578 A8 2.09904 0.00006 0.00029 0.00020 0.00049 2.09953 A9 2.06773 0.00000 -0.00002 0.00001 -0.00001 2.06772 A10 2.07922 0.00003 0.00013 0.00002 0.00015 2.07937 A11 2.10406 -0.00008 -0.00020 -0.00017 -0.00037 2.10369 A12 2.09924 0.00005 0.00005 0.00017 0.00022 2.09946 A13 2.12866 -0.00002 -0.00011 -0.00003 -0.00014 2.12852 A14 2.09303 0.00003 0.00006 0.00002 0.00008 2.09311 A15 2.06149 -0.00000 0.00005 0.00001 0.00006 2.06155 A16 2.07181 0.00000 0.00002 -0.00000 0.00002 2.07183 A17 2.10133 -0.00001 -0.00009 -0.00001 -0.00010 2.10123 A18 2.11002 0.00001 0.00007 0.00001 0.00008 2.11010 A19 2.09682 0.00000 0.00007 0.00002 0.00008 2.09691 A20 2.08732 0.00001 0.00002 0.00001 0.00003 2.08735 A21 2.09899 -0.00001 -0.00008 -0.00003 -0.00011 2.09888 A22 2.12176 -0.00001 -0.00009 -0.00001 -0.00011 2.12165 A23 2.07393 0.00001 0.00011 0.00000 0.00012 2.07405 A24 2.08734 0.00000 -0.00002 0.00001 -0.00001 2.08733 A25 2.17414 -0.00009 -0.00027 -0.00015 -0.00043 2.17371 A26 2.04190 0.00003 0.00013 0.00010 0.00022 2.04213 A27 2.04226 0.00006 0.00043 0.00008 0.00050 2.04276 A28 2.01451 0.00008 0.00029 0.00015 0.00044 2.01495 A29 2.14029 -0.00003 -0.00012 0.00003 -0.00010 2.14019 A30 2.12827 -0.00005 -0.00018 -0.00018 -0.00037 2.12790 A31 1.89488 -0.00001 -0.00022 -0.00029 -0.00051 1.89436 A32 1.89790 0.00000 0.00033 -0.00001 0.00032 1.89821 A33 1.98072 0.00004 0.00017 0.00029 0.00046 1.98119 A34 1.88051 -0.00001 -0.00019 -0.00008 -0.00027 1.88024 A35 1.89883 -0.00001 -0.00060 -0.00006 -0.00066 1.89817 A36 1.90847 -0.00001 0.00049 0.00013 0.00062 1.90910 D1 2.90975 0.00000 0.00615 0.00029 0.00643 2.91618 D2 -0.21204 -0.00000 0.00625 -0.00017 0.00608 -0.20596 D3 -1.27209 0.00002 0.00645 0.00047 0.00691 -1.26517 D4 1.88931 0.00001 0.00655 0.00001 0.00656 1.89587 D5 0.80723 -0.00000 0.00642 0.00004 0.00646 0.81370 D6 -2.31455 -0.00001 0.00652 -0.00042 0.00611 -2.30845 D7 -3.09404 -0.00001 -0.00001 -0.00043 -0.00045 -3.09449 D8 0.00852 -0.00001 -0.00040 -0.00010 -0.00050 0.00802 D9 0.02809 -0.00001 -0.00011 0.00002 -0.00009 0.02799 D10 3.13065 0.00000 -0.00050 0.00035 -0.00015 3.13050 D11 3.10157 0.00001 -0.00010 0.00049 0.00038 3.10195 D12 -0.02115 0.00001 -0.00019 0.00053 0.00033 -0.02082 D13 -0.02076 0.00000 -0.00000 0.00005 0.00004 -0.02072 D14 3.13970 0.00000 -0.00009 0.00008 -0.00001 3.13969 D15 -0.01393 0.00001 0.00013 -0.00006 0.00008 -0.01386 D16 3.12445 0.00000 -0.00003 0.00012 0.00009 3.12455 D17 -3.11661 0.00000 0.00052 -0.00038 0.00014 -3.11646 D18 0.02178 -0.00000 0.00036 -0.00020 0.00016 0.02194 D19 1.20579 -0.00001 0.00113 0.00002 0.00114 1.20693 D20 -2.18146 0.00000 0.00253 0.00016 0.00269 -2.17877 D21 -1.97528 -0.00001 0.00074 0.00035 0.00109 -1.97419 D22 0.92065 0.00001 0.00214 0.00049 0.00264 0.92329 D23 -0.00856 -0.00000 -0.00004 0.00003 -0.00001 -0.00856 D24 3.14013 -0.00000 -0.00016 0.00013 -0.00003 3.14010 D25 3.13619 -0.00000 0.00012 -0.00015 -0.00002 3.13616 D26 0.00169 -0.00000 -0.00000 -0.00005 -0.00005 0.00164 D27 0.01638 -0.00000 -0.00008 0.00003 -0.00005 0.01634 D28 -3.13549 -0.00000 -0.00002 -0.00005 -0.00007 -3.13556 D29 -3.13234 -0.00000 0.00004 -0.00007 -0.00002 -3.13236 D30 -0.00103 -0.00000 0.00011 -0.00015 -0.00005 -0.00107 D31 -0.00169 0.00000 0.00010 -0.00007 0.00003 -0.00166 D32 3.12089 0.00000 0.00019 -0.00011 0.00008 3.12097 D33 -3.13294 -0.00000 0.00004 0.00001 0.00005 -3.13289 D34 -0.01036 0.00000 0.00013 -0.00003 0.00010 -0.01025 D35 3.09442 0.00002 0.00350 0.00016 0.00365 3.09807 D36 -0.06330 0.00000 0.00183 0.00015 0.00197 -0.06133 D37 0.19853 0.00001 0.00213 0.00001 0.00214 0.20067 D38 -2.95919 -0.00001 0.00046 0.00000 0.00046 -2.95873 D39 2.00556 -0.00000 -0.02002 0.00006 -0.01995 1.98561 D40 -2.23613 -0.00002 -0.02018 -0.00020 -0.02038 -2.25652 D41 -0.10805 -0.00000 -0.01920 0.00016 -0.01904 -0.12710 D42 -1.12002 0.00001 -0.01836 0.00007 -0.01828 -1.13831 D43 0.92147 -0.00001 -0.01853 -0.00019 -0.01872 0.90275 D44 3.04955 0.00001 -0.01754 0.00017 -0.01738 3.03217 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.036123 0.001800 NO RMS Displacement 0.006481 0.001200 NO Predicted change in Energy=-7.170619D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218714 -0.408623 -0.035413 2 6 0 -0.103537 -0.149725 1.442442 3 6 0 1.148797 -0.119143 2.081879 4 6 0 1.201888 0.068506 3.466021 5 6 0 0.056393 0.241878 4.227433 6 6 0 -1.176667 0.237910 3.588040 7 6 0 -1.249615 0.043378 2.214634 8 1 0 -2.217309 0.022756 1.727776 9 1 0 -2.080436 0.377744 4.168143 10 1 0 0.126783 0.383712 5.296954 11 35 0 2.901029 0.085962 4.367628 12 7 0 2.342931 -0.323857 1.340280 13 6 0 2.844937 0.554638 0.422031 14 6 0 4.161787 0.156916 -0.205213 15 1 0 3.995631 -0.039347 -1.266356 16 1 0 4.854717 0.995090 -0.127092 17 1 0 4.610091 -0.726302 0.248387 18 8 0 2.263350 1.587484 0.108636 19 1 0 2.958430 -1.059547 1.656112 20 1 0 -1.253151 -0.619721 -0.305471 21 1 0 0.121131 0.454465 -0.611669 22 1 0 0.398009 -1.258627 -0.335424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504776 0.000000 3 C 2.537087 1.406469 0.000000 4 C 3.808648 2.417980 1.397813 0.000000 5 C 4.320960 2.816932 2.434561 1.386350 0.000000 6 C 3.803301 2.430116 2.793527 2.387700 1.388983 7 C 2.515904 1.395372 2.407575 2.752538 2.407575 8 H 2.699871 2.139905 3.387653 3.835947 3.386151 9 H 4.664147 3.408196 3.876512 3.370794 2.141964 10 H 5.401972 3.898059 3.410877 2.146514 1.081178 11 Br 5.418873 4.199962 2.887393 1.923612 2.852354 12 N 2.908907 2.454784 1.420504 2.444320 3.726119 13 C 3.243931 3.198573 2.466976 3.493109 4.728096 14 C 4.420119 4.582770 3.792770 4.716649 6.042337 15 H 4.405939 4.914565 4.395624 5.496547 6.765974 16 H 5.264838 5.325253 4.455885 5.206935 6.523276 17 H 4.847559 4.896581 3.963697 4.754023 6.124243 18 O 3.188391 3.224762 2.836987 3.834845 4.862696 19 H 3.657760 3.201417 2.083364 2.762917 4.089892 20 H 1.089748 2.144226 3.423356 4.552474 4.796298 21 H 1.092011 2.152880 2.939443 4.236101 4.844202 22 H 1.092181 2.154534 2.775871 4.105908 4.815379 6 7 8 9 10 6 C 0.000000 7 C 1.389032 0.000000 8 H 2.142384 1.083460 0.000000 9 H 1.082992 2.149014 2.469847 0.000000 10 H 2.154211 3.392786 4.285334 2.479126 0.000000 11 Br 4.154329 4.676007 5.759357 4.993989 2.940875 12 N 4.213737 3.715608 4.589779 5.296719 4.589906 13 C 5.128083 4.498908 5.254922 6.190635 5.584125 14 C 6.549383 5.928897 6.666881 7.624983 6.826898 15 H 7.098923 6.295772 6.897050 8.162496 7.630465 16 H 7.124122 6.606989 7.375602 8.180862 7.221317 17 H 6.750523 6.228539 7.025885 7.832405 6.842530 18 O 5.075562 4.377261 5.014608 6.067252 5.738696 19 H 4.744973 4.385890 5.288174 5.810875 4.832903 20 H 3.987582 2.605886 2.340186 4.657528 5.856471 21 H 4.400993 3.167953 3.335817 5.263021 5.909049 22 H 4.484730 3.303434 3.569120 5.394675 5.873204 11 12 13 14 15 11 Br 0.000000 12 N 3.105521 0.000000 13 C 3.973732 1.366362 0.000000 14 C 4.743988 2.434734 1.511856 0.000000 15 H 5.740700 3.099503 2.127807 1.091857 0.000000 16 H 4.984568 3.194037 2.129494 1.090317 1.762388 17 H 4.533080 2.548374 2.187859 1.089405 1.773108 18 O 4.560726 2.275193 1.226063 2.397726 2.745538 19 H 2.944113 1.009866 2.035051 2.528316 3.264570 20 H 6.292301 3.965833 4.324662 5.471267 5.367480 21 H 5.714633 3.058150 2.915080 4.071933 3.960331 22 H 5.494700 2.732124 3.138332 4.023275 3.911032 16 17 18 19 20 16 H 0.000000 17 H 1.778768 0.000000 18 O 2.668648 3.298534 0.000000 19 H 3.316211 2.195616 3.143977 0.000000 20 H 6.320244 5.890307 4.172411 4.666762 0.000000 21 H 4.788938 4.720664 2.528176 3.935140 1.770956 22 H 4.998489 4.285539 3.431769 3.249862 1.770713 21 22 21 H 0.000000 22 H 1.757173 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 2.451862 1.881378 -0.538037 2 6 0 0.983628 1.757924 -0.232429 3 6 0 0.339186 0.507832 -0.243449 4 6 0 -1.037620 0.449749 -0.009121 5 6 0 -1.786379 1.587296 0.250331 6 6 0 -1.141130 2.816763 0.286921 7 6 0 0.224805 2.895068 0.047132 8 1 0 0.715643 3.860898 0.058911 9 1 0 -1.711154 3.714034 0.493921 10 1 0 -2.850497 1.513251 0.426727 11 35 0 -1.946855 -1.244993 -0.046836 12 7 0 1.066770 -0.676601 -0.535974 13 6 0 2.013213 -1.226420 0.281884 14 6 0 2.618979 -2.523044 -0.205480 15 1 0 3.673278 -2.350521 -0.430960 16 1 0 2.567267 -3.258107 0.598137 17 1 0 2.131770 -2.923573 -1.093740 18 8 0 2.366352 -0.700051 1.331389 19 1 0 0.721643 -1.252188 -1.290570 20 1 0 2.719579 2.924433 -0.705120 21 1 0 3.056828 1.495445 0.285103 22 1 0 2.718083 1.308415 -1.428935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7781276 0.6309518 0.3725091 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 971.3922514865 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= 1.46D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.71D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 0.000074 -0.000545 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= 10524387. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1509 673. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 417. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-15 for 1115 792. Error on total polarization charges = 0.01821 SCF Done: E(RB3LYP) = -3053.27529697 A.U. after 8 cycles NFock= 8 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 0.000018697 -0.000003402 0.000000541 2 6 0.000005579 0.000013729 0.000006757 3 6 -0.000006528 -0.000015709 0.000018239 4 6 0.000013812 0.000009712 -0.000018614 5 6 -0.000015169 0.000001156 0.000003270 6 6 0.000007742 -0.000004802 0.000011895 7 6 0.000012414 0.000000744 -0.000013874 8 1 -0.000002428 0.000005531 -0.000002703 9 1 -0.000000320 0.000005251 -0.000002015 10 1 0.000004493 0.000001411 -0.000000517 11 35 -0.000001833 -0.000004155 0.000001975 12 7 0.000025220 0.000022894 -0.000018596 13 6 0.000020769 -0.000013698 0.000010363 14 6 0.000000647 0.000015044 -0.000020518 15 1 -0.000006498 -0.000014476 0.000001842 16 1 0.000002540 -0.000007064 0.000019995 17 1 -0.000013958 -0.000018710 0.000019472 18 8 -0.000029569 0.000011944 -0.000004982 19 1 0.000000955 -0.000017663 -0.000012317 20 1 -0.000004309 0.000002194 -0.000000300 21 1 -0.000018137 0.000005655 0.000001966 22 1 -0.000014121 0.000004414 -0.000001878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029569 RMS 0.000011965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063637 RMS 0.000012853 Search for a local minimum. Step number 34 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 29 30 31 32 33 34 DE= -2.86D-07 DEPred=-7.17D-08 R= 3.99D+00 Trust test= 3.99D+00 RLast= 4.95D-02 DXMaxT set to 1.22D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 -1 0 -1 0 0 1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00036 0.00141 0.00640 0.01400 0.01672 Eigenvalues --- 0.02065 0.02183 0.02196 0.02221 0.02230 Eigenvalues --- 0.02246 0.02292 0.02912 0.03276 0.04484 Eigenvalues --- 0.06688 0.06926 0.07252 0.07836 0.14747 Eigenvalues --- 0.15311 0.15710 0.15863 0.15994 0.16041 Eigenvalues --- 0.16094 0.16268 0.16497 0.17169 0.17520 Eigenvalues --- 0.20398 0.22036 0.23098 0.23594 0.24459 Eigenvalues --- 0.25003 0.26219 0.29859 0.30615 0.32701 Eigenvalues --- 0.33390 0.34531 0.34596 0.34859 0.34956 Eigenvalues --- 0.35163 0.35598 0.35623 0.35871 0.36298 Eigenvalues --- 0.40025 0.42825 0.43911 0.44680 0.45754 Eigenvalues --- 0.47094 0.47868 0.49146 0.57712 0.87387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.36417278D-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: 0.93265 -0.05950 0.24940 -0.14458 -0.05284 RFO-DIIS coefs: 0.07487 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00371218 RMS(Int)= 0.00001654 Iteration 2 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84361 0.00000 0.00008 -0.00007 0.00002 2.84363 R2 2.05933 0.00000 0.00000 0.00002 0.00002 2.05934 R3 2.06360 -0.00000 -0.00003 0.00004 0.00002 2.06362 R4 2.06392 -0.00001 -0.00007 -0.00000 -0.00007 2.06385 R5 2.65784 0.00000 0.00004 -0.00008 -0.00003 2.65781 R6 2.63687 -0.00001 -0.00004 0.00002 -0.00002 2.63685 R7 2.64148 -0.00001 -0.00006 0.00005 -0.00001 2.64147 R8 2.68436 0.00000 0.00004 -0.00002 0.00002 2.68438 R9 2.61982 0.00001 0.00008 -0.00006 0.00002 2.61984 R10 3.63510 -0.00000 0.00000 0.00000 0.00000 3.63510 R11 2.62480 -0.00001 -0.00006 0.00005 -0.00001 2.62479 R12 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R13 2.62489 0.00000 0.00005 -0.00005 -0.00000 2.62489 R14 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R15 2.04744 0.00000 0.00001 0.00000 0.00001 2.04746 R16 2.58205 -0.00004 -0.00007 0.00002 -0.00005 2.58200 R17 1.90837 0.00001 -0.00002 0.00004 0.00002 1.90839 R18 2.85699 -0.00002 -0.00005 0.00004 -0.00001 2.85699 R19 2.31692 0.00003 0.00010 -0.00007 0.00002 2.31695 R20 2.06331 0.00000 -0.00012 -0.00000 -0.00012 2.06319 R21 2.06040 0.00000 0.00011 0.00000 0.00011 2.06051 R22 2.05868 0.00002 0.00006 -0.00002 0.00004 2.05872 A1 1.92769 -0.00001 -0.00016 0.00005 -0.00011 1.92758 A2 1.93741 0.00000 0.00009 -0.00012 -0.00002 1.93739 A3 1.93955 0.00001 0.00007 0.00012 0.00019 1.93974 A4 1.89415 -0.00001 -0.00014 -0.00003 -0.00017 1.89398 A5 1.89355 -0.00001 0.00019 -0.00016 0.00002 1.89357 A6 1.86965 0.00001 -0.00006 0.00015 0.00009 1.86974 A7 2.11578 0.00003 0.00025 -0.00006 0.00020 2.11597 A8 2.09953 -0.00003 -0.00018 -0.00001 -0.00019 2.09934 A9 2.06772 -0.00000 -0.00008 0.00007 -0.00001 2.06772 A10 2.07937 -0.00000 0.00006 -0.00006 0.00000 2.07937 A11 2.10369 0.00002 -0.00002 0.00005 0.00004 2.10373 A12 2.09946 -0.00001 -0.00005 0.00001 -0.00003 2.09943 A13 2.12852 0.00000 -0.00003 0.00004 0.00001 2.12853 A14 2.09311 0.00000 0.00018 -0.00012 0.00006 2.09317 A15 2.06155 -0.00001 -0.00015 0.00009 -0.00007 2.06148 A16 2.07183 -0.00000 -0.00000 -0.00000 -0.00001 2.07182 A17 2.10123 -0.00000 -0.00003 0.00000 -0.00003 2.10121 A18 2.11010 0.00000 0.00003 0.00000 0.00003 2.11013 A19 2.09691 -0.00000 -0.00002 -0.00000 -0.00002 2.09689 A20 2.08735 0.00000 0.00004 -0.00001 0.00004 2.08739 A21 2.09888 -0.00000 -0.00003 0.00001 -0.00002 2.09886 A22 2.12165 0.00001 0.00006 -0.00003 0.00003 2.12168 A23 2.07405 -0.00000 0.00005 -0.00006 -0.00002 2.07403 A24 2.08733 -0.00000 -0.00011 0.00009 -0.00002 2.08732 A25 2.17371 0.00001 -0.00015 0.00015 -0.00000 2.17371 A26 2.04213 -0.00000 0.00002 -0.00005 -0.00002 2.04210 A27 2.04276 -0.00001 0.00004 -0.00006 -0.00002 2.04274 A28 2.01495 -0.00006 -0.00021 0.00001 -0.00020 2.01475 A29 2.14019 0.00001 0.00003 -0.00003 0.00000 2.14019 A30 2.12790 0.00005 0.00019 0.00002 0.00021 2.12811 A31 1.89436 0.00001 0.00031 -0.00008 0.00023 1.89459 A32 1.89821 -0.00000 0.00003 -0.00013 -0.00010 1.89811 A33 1.98119 -0.00004 -0.00034 0.00006 -0.00027 1.98091 A34 1.88024 0.00002 0.00019 0.00000 0.00019 1.88044 A35 1.89817 0.00001 0.00031 0.00002 0.00033 1.89849 A36 1.90910 0.00001 -0.00047 0.00012 -0.00035 1.90875 D1 2.91618 -0.00000 -0.00318 0.00002 -0.00316 2.91302 D2 -0.20596 -0.00000 -0.00320 0.00001 -0.00319 -0.20915 D3 -1.26517 -0.00001 -0.00340 -0.00006 -0.00346 -1.26864 D4 1.89587 -0.00001 -0.00342 -0.00008 -0.00349 1.89238 D5 0.81370 0.00000 -0.00336 0.00012 -0.00324 0.81045 D6 -2.30845 0.00000 -0.00338 0.00011 -0.00327 -2.31172 D7 -3.09449 -0.00000 0.00009 -0.00035 -0.00026 -3.09475 D8 0.00802 -0.00000 0.00019 -0.00018 0.00001 0.00802 D9 0.02799 -0.00000 0.00011 -0.00034 -0.00023 0.02776 D10 3.13050 -0.00000 0.00021 -0.00017 0.00003 3.13054 D11 3.10195 0.00000 -0.00000 0.00016 0.00016 3.10211 D12 -0.02082 -0.00000 0.00001 0.00011 0.00013 -0.02070 D13 -0.02072 0.00000 -0.00002 0.00015 0.00013 -0.02059 D14 3.13969 0.00000 -0.00001 0.00010 0.00009 3.13979 D15 -0.01386 0.00000 -0.00012 0.00030 0.00018 -0.01368 D16 3.12455 0.00000 -0.00005 0.00015 0.00011 3.12466 D17 -3.11646 0.00000 -0.00022 0.00013 -0.00009 -3.11655 D18 0.02194 -0.00000 -0.00014 -0.00002 -0.00016 0.02178 D19 1.20693 0.00000 0.00044 -0.00006 0.00039 1.20732 D20 -2.17877 0.00000 0.00005 0.00015 0.00019 -2.17858 D21 -1.97419 0.00001 0.00055 0.00011 0.00066 -1.97354 D22 0.92329 0.00000 0.00015 0.00032 0.00046 0.92375 D23 -0.00856 -0.00000 0.00004 -0.00005 -0.00001 -0.00857 D24 3.14010 -0.00000 0.00001 -0.00003 -0.00002 3.14008 D25 3.13616 0.00000 -0.00003 0.00009 0.00006 3.13622 D26 0.00164 0.00000 -0.00006 0.00011 0.00005 0.00169 D27 0.01634 -0.00000 0.00005 -0.00015 -0.00010 0.01624 D28 -3.13556 0.00000 0.00001 0.00001 0.00001 -3.13554 D29 -3.13236 -0.00000 0.00008 -0.00017 -0.00009 -3.13245 D30 -0.00107 0.00000 0.00004 -0.00001 0.00002 -0.00105 D31 -0.00166 0.00000 -0.00006 0.00009 0.00004 -0.00162 D32 3.12097 0.00000 -0.00007 0.00014 0.00007 3.12104 D33 -3.13289 -0.00000 -0.00001 -0.00006 -0.00007 -3.13296 D34 -0.01025 -0.00000 -0.00003 -0.00001 -0.00004 -0.01029 D35 3.09807 -0.00001 -0.00173 -0.00006 -0.00179 3.09629 D36 -0.06133 -0.00001 -0.00108 0.00005 -0.00103 -0.06236 D37 0.20067 -0.00001 -0.00132 -0.00027 -0.00159 0.19908 D38 -2.95873 -0.00001 -0.00068 -0.00015 -0.00083 -2.95956 D39 1.98561 -0.00001 0.01072 0.00011 0.01083 1.99644 D40 -2.25652 0.00002 0.01114 -0.00000 0.01113 -2.24538 D41 -0.12710 0.00000 0.01033 0.00010 0.01043 -0.11667 D42 -1.13831 -0.00001 0.01008 -0.00000 0.01008 -1.12823 D43 0.90275 0.00001 0.01050 -0.00012 0.01038 0.91313 D44 3.03217 0.00000 0.00969 -0.00001 0.00968 3.04185 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.020694 0.001800 NO RMS Displacement 0.003712 0.001200 NO Predicted change in Energy=-1.624210D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219771 -0.409652 -0.035319 2 6 0 -0.103825 -0.150178 1.442383 3 6 0 1.148702 -0.119304 2.081390 4 6 0 1.202257 0.069215 3.465391 5 6 0 0.057009 0.242968 4.227109 6 6 0 -1.176267 0.238509 3.588149 7 6 0 -1.249639 0.043237 2.214870 8 1 0 -2.217499 0.022303 1.728341 9 1 0 -2.079868 0.378638 4.168441 10 1 0 0.127794 0.385456 5.296515 11 35 0 2.901652 0.087284 4.366510 12 7 0 2.342638 -0.324269 1.339522 13 6 0 2.844564 0.554060 0.421109 14 6 0 4.162397 0.156999 -0.204474 15 1 0 3.999902 -0.029571 -1.267863 16 1 0 4.858073 0.991956 -0.116141 17 1 0 4.605752 -0.731508 0.243677 18 8 0 2.262561 1.586470 0.106997 19 1 0 2.958166 -1.059933 1.655387 20 1 0 -1.253876 -0.623982 -0.304134 21 1 0 0.116508 0.454532 -0.612040 22 1 0 0.399242 -1.257680 -0.336064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504784 0.000000 3 C 2.537218 1.406451 0.000000 4 C 3.808733 2.417962 1.397807 0.000000 5 C 4.320973 2.816936 2.434572 1.386361 0.000000 6 C 3.803225 2.430128 2.793534 2.387698 1.388977 7 C 2.515768 1.395363 2.407545 2.752502 2.407556 8 H 2.699629 2.139892 3.387624 3.835918 3.386135 9 H 4.664007 3.408194 3.876518 3.370811 2.141983 10 H 5.401986 3.898061 3.410874 2.146507 1.081177 11 Br 5.419071 4.199976 2.887436 1.923613 2.852309 12 N 2.909196 2.454805 1.420515 2.444303 3.726126 13 C 3.244567 3.198742 2.466962 3.492835 4.727883 14 C 4.421889 4.583355 3.792608 4.715723 6.041567 15 H 4.412399 4.919406 4.399420 5.499116 6.768708 16 H 5.268352 5.324838 4.452356 5.200367 6.517286 17 H 4.844286 4.894380 3.962724 4.754406 6.124410 18 O 3.188531 3.224745 2.837001 3.834725 4.862590 19 H 3.657956 3.201377 2.083369 2.763025 4.089990 20 H 1.089758 2.144163 3.423128 4.552190 4.796059 21 H 1.092019 2.152876 2.940965 4.237070 4.844137 22 H 1.092143 2.154648 2.775188 4.105671 4.815767 6 7 8 9 10 6 C 0.000000 7 C 1.389032 0.000000 8 H 2.142380 1.083467 0.000000 9 H 1.082991 2.149003 2.469819 0.000000 10 H 2.154225 3.392782 4.285340 2.479187 0.000000 11 Br 4.154292 4.675972 5.759328 4.993962 2.940766 12 N 4.213756 3.715609 4.589787 5.296737 4.589884 13 C 5.128040 4.499002 5.255102 6.190582 5.583802 14 C 6.549195 5.929275 6.667607 7.624787 6.825767 15 H 7.102496 6.300192 6.901884 8.166006 7.632597 16 H 7.120583 6.605893 7.376046 8.177336 7.213891 17 H 6.749679 6.226672 7.023476 7.831585 6.843310 18 O 5.075525 4.377242 5.014609 6.067197 5.738533 19 H 4.745003 4.385845 5.288106 5.810914 4.833008 20 H 3.987453 2.605875 2.340344 4.657407 5.856215 21 H 4.399946 3.166535 3.333436 5.261448 5.908970 22 H 4.485561 3.304309 3.570358 5.395747 5.873629 11 12 13 14 15 11 Br 0.000000 12 N 3.105564 0.000000 13 C 3.973327 1.366336 0.000000 14 C 4.742176 2.434556 1.511852 0.000000 15 H 5.741600 3.103519 2.127924 1.091792 0.000000 16 H 4.973950 3.190426 2.129462 1.090377 1.762509 17 H 4.535651 2.547235 2.187682 1.089426 1.773281 18 O 4.560641 2.275182 1.226076 2.397869 2.742295 19 H 2.944400 1.009875 2.035024 2.527880 3.269901 20 H 6.291998 3.965647 4.325619 5.473196 5.374411 21 H 5.716455 3.061173 2.918834 4.077235 3.968023 22 H 5.494105 2.730501 3.136130 4.022432 3.916791 16 17 18 19 20 16 H 0.000000 17 H 1.778613 0.000000 18 O 2.672063 3.298825 0.000000 19 H 3.310319 2.194386 3.144015 0.000000 20 H 6.324755 5.886163 4.173782 4.665949 0.000000 21 H 4.797622 4.721468 2.530581 3.938255 1.770862 22 H 4.999040 4.278748 3.428913 3.248550 1.770704 21 22 21 H 0.000000 22 H 1.757205 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 2.453071 1.880554 -0.538033 2 6 0 0.984773 1.757549 -0.232511 3 6 0 0.339676 0.507817 -0.243702 4 6 0 -1.037107 0.450402 -0.009102 5 6 0 -1.785264 1.588304 0.250582 6 6 0 -1.139399 2.817442 0.287142 7 6 0 0.226550 2.895043 0.047210 8 1 0 0.717893 3.860622 0.059033 9 1 0 -1.708899 3.715002 0.494330 10 1 0 -2.849384 1.514741 0.427162 11 35 0 -1.947307 -1.243823 -0.046846 12 7 0 1.066600 -0.677006 -0.536347 13 6 0 2.012384 -1.227681 0.281652 14 6 0 2.615567 -2.525779 -0.204979 15 1 0 3.672673 -2.358319 -0.420602 16 1 0 2.552546 -3.263441 0.595523 17 1 0 2.133655 -2.920562 -1.098711 18 8 0 2.366262 -0.701335 1.330934 19 1 0 0.721241 -1.252214 -1.291139 20 1 0 2.720414 2.923239 -0.708059 21 1 0 3.057887 1.497477 0.286561 22 1 0 2.719940 1.305089 -1.427075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7780187 0.6311069 0.3725318 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 971.4020376323 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= 1.46D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.71D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000008 0.000022 0.000342 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= 10603200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1307 637. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1313 590. Error on total polarization charges = 0.01821 SCF Done: E(RB3LYP) = -3053.27529710 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 0.000002788 0.000010419 0.000000776 2 6 -0.000001871 -0.000004752 -0.000001749 3 6 0.000001858 0.000003269 -0.000001652 4 6 0.000000471 0.000003144 0.000003764 5 6 -0.000000892 -0.000002010 -0.000001778 6 6 0.000003567 0.000004373 -0.000000697 7 6 -0.000004543 0.000003868 0.000003207 8 1 0.000000554 0.000004262 0.000000175 9 1 0.000000935 0.000002792 0.000000985 10 1 0.000001789 0.000000423 0.000000324 11 35 0.000000543 -0.000004130 -0.000003649 12 7 0.000008160 0.000004120 0.000009425 13 6 -0.000005664 -0.000012018 0.000008591 14 6 0.000004076 -0.000007607 0.000004454 15 1 -0.000000387 -0.000000410 -0.000003347 16 1 -0.000002019 -0.000001577 -0.000003259 17 1 -0.000002944 -0.000000599 -0.000004525 18 8 0.000001724 -0.000001179 -0.000004069 19 1 -0.000005635 -0.000006264 -0.000007777 20 1 -0.000002275 0.000001198 -0.000001541 21 1 0.000002959 0.000002440 0.000003101 22 1 -0.000003196 0.000000241 -0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012018 RMS 0.000004096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014290 RMS 0.000003724 Search for a local minimum. Step number 35 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 28 29 30 31 32 33 34 35 DE= -1.26D-07 DEPred=-1.62D-07 R= 7.77D-01 Trust test= 7.77D-01 RLast= 2.70D-02 DXMaxT set to 1.22D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 -1 0 -1 0 0 1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00034 0.00151 0.00518 0.01396 0.01712 Eigenvalues --- 0.02052 0.02181 0.02198 0.02220 0.02231 Eigenvalues --- 0.02246 0.02280 0.02902 0.03248 0.04361 Eigenvalues --- 0.06691 0.06907 0.07267 0.07937 0.14946 Eigenvalues --- 0.15247 0.15544 0.15817 0.15994 0.16037 Eigenvalues --- 0.16097 0.16225 0.16520 0.17118 0.17379 Eigenvalues --- 0.20430 0.22036 0.23103 0.23577 0.24491 Eigenvalues --- 0.25368 0.26434 0.30082 0.30602 0.32575 Eigenvalues --- 0.33243 0.34519 0.34585 0.34899 0.34946 Eigenvalues --- 0.35141 0.35580 0.35622 0.35868 0.36017 Eigenvalues --- 0.39765 0.42954 0.43825 0.44651 0.45717 Eigenvalues --- 0.47093 0.47816 0.49055 0.56637 0.87604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.92151240D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15913 -0.02275 -0.13562 0.01108 -0.01395 RFO-DIIS coefs: 0.00212 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030688 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84363 -0.00000 0.00000 -0.00001 -0.00001 2.84362 R2 2.05934 0.00000 -0.00000 0.00001 0.00000 2.05935 R3 2.06362 -0.00000 -0.00000 0.00000 -0.00000 2.06362 R4 2.06385 0.00000 0.00000 0.00000 0.00001 2.06386 R5 2.65781 -0.00000 0.00001 -0.00000 0.00001 2.65782 R6 2.63685 0.00000 -0.00002 0.00002 -0.00000 2.63685 R7 2.64147 -0.00000 -0.00004 0.00002 -0.00002 2.64146 R8 2.68438 -0.00000 0.00003 -0.00001 0.00002 2.68440 R9 2.61984 -0.00000 0.00004 -0.00002 0.00001 2.61986 R10 3.63510 -0.00000 -0.00002 0.00000 -0.00002 3.63508 R11 2.62479 0.00000 -0.00003 0.00002 -0.00001 2.62478 R12 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R13 2.62489 0.00000 0.00003 -0.00002 0.00001 2.62490 R14 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R15 2.04746 -0.00000 -0.00000 0.00000 -0.00000 2.04745 R16 2.58200 -0.00001 -0.00003 0.00000 -0.00003 2.58197 R17 1.90839 -0.00000 -0.00000 0.00000 -0.00000 1.90838 R18 2.85699 0.00000 -0.00000 -0.00000 -0.00000 2.85698 R19 2.31695 0.00000 0.00003 -0.00002 0.00001 2.31696 R20 2.06319 0.00000 0.00001 0.00001 0.00002 2.06320 R21 2.06051 -0.00000 -0.00001 0.00000 -0.00001 2.06050 R22 2.05872 -0.00000 0.00000 -0.00002 -0.00001 2.05871 A1 1.92758 0.00000 -0.00000 0.00003 0.00003 1.92761 A2 1.93739 -0.00000 -0.00000 -0.00002 -0.00003 1.93736 A3 1.93974 0.00000 0.00001 -0.00000 0.00000 1.93975 A4 1.89398 0.00000 0.00001 0.00001 0.00002 1.89400 A5 1.89357 -0.00000 0.00001 -0.00004 -0.00003 1.89355 A6 1.86974 0.00000 -0.00002 0.00002 -0.00000 1.86974 A7 2.11597 -0.00001 -0.00002 -0.00001 -0.00003 2.11594 A8 2.09934 0.00001 0.00003 -0.00000 0.00003 2.09937 A9 2.06772 0.00000 -0.00001 0.00001 0.00000 2.06772 A10 2.07937 0.00000 0.00003 -0.00002 0.00001 2.07938 A11 2.10373 -0.00001 -0.00005 0.00002 -0.00003 2.10370 A12 2.09943 0.00001 0.00002 -0.00001 0.00002 2.09944 A13 2.12853 -0.00000 -0.00002 0.00001 -0.00001 2.12851 A14 2.09317 -0.00000 0.00004 -0.00004 -0.00000 2.09317 A15 2.06148 0.00001 -0.00002 0.00003 0.00002 2.06150 A16 2.07182 0.00000 0.00000 0.00000 0.00000 2.07182 A17 2.10121 -0.00000 -0.00002 0.00001 -0.00001 2.10120 A18 2.11013 -0.00000 0.00002 -0.00001 0.00001 2.11014 A19 2.09689 0.00000 0.00001 0.00000 0.00001 2.09690 A20 2.08739 -0.00000 0.00001 -0.00001 0.00000 2.08739 A21 2.09886 -0.00000 -0.00002 0.00001 -0.00001 2.09885 A22 2.12168 -0.00000 -0.00001 -0.00001 -0.00001 2.12167 A23 2.07403 0.00000 0.00002 -0.00001 0.00001 2.07404 A24 2.08732 0.00000 -0.00001 0.00002 0.00001 2.08733 A25 2.17371 -0.00001 -0.00006 0.00002 -0.00004 2.17367 A26 2.04210 0.00001 0.00003 0.00003 0.00006 2.04216 A27 2.04274 0.00001 0.00008 -0.00001 0.00007 2.04281 A28 2.01475 0.00001 0.00001 0.00003 0.00005 2.01480 A29 2.14019 -0.00000 -0.00001 0.00000 -0.00001 2.14019 A30 2.12811 -0.00001 -0.00001 -0.00004 -0.00004 2.12807 A31 1.89459 -0.00000 -0.00002 -0.00001 -0.00003 1.89456 A32 1.89811 -0.00000 0.00004 -0.00004 -0.00001 1.89811 A33 1.98091 0.00000 0.00000 0.00002 0.00002 1.98093 A34 1.88044 -0.00000 0.00000 -0.00002 -0.00002 1.88042 A35 1.89849 -0.00000 -0.00003 0.00001 -0.00002 1.89847 A36 1.90875 0.00000 0.00001 0.00004 0.00005 1.90880 D1 2.91302 0.00000 0.00038 0.00002 0.00041 2.91343 D2 -0.20915 -0.00000 0.00035 -0.00005 0.00030 -0.20885 D3 -1.26864 0.00000 0.00040 0.00004 0.00044 -1.26820 D4 1.89238 0.00000 0.00036 -0.00003 0.00033 1.89271 D5 0.81045 0.00000 0.00037 0.00005 0.00042 0.81087 D6 -2.31172 -0.00000 0.00034 -0.00002 0.00031 -2.31141 D7 -3.09475 -0.00000 -0.00006 -0.00005 -0.00011 -3.09487 D8 0.00802 -0.00000 -0.00004 -0.00005 -0.00009 0.00793 D9 0.02776 -0.00000 -0.00003 0.00002 -0.00001 0.02775 D10 3.13054 0.00000 -0.00001 0.00002 0.00001 3.13055 D11 3.10211 0.00000 0.00005 0.00005 0.00010 3.10222 D12 -0.02070 0.00000 0.00004 0.00004 0.00008 -0.02061 D13 -0.02059 0.00000 0.00002 -0.00002 0.00000 -0.02059 D14 3.13979 -0.00000 0.00001 -0.00003 -0.00002 3.13977 D15 -0.01368 0.00000 0.00002 0.00000 0.00002 -0.01366 D16 3.12466 0.00000 0.00002 -0.00001 0.00001 3.12466 D17 -3.11655 0.00000 -0.00000 0.00000 0.00000 -3.11655 D18 0.02178 -0.00000 -0.00001 -0.00001 -0.00001 0.02177 D19 1.20732 -0.00001 0.00025 -0.00013 0.00012 1.20744 D20 -2.17858 0.00000 0.00047 0.00007 0.00053 -2.17805 D21 -1.97354 -0.00000 0.00028 -0.00014 0.00014 -1.97340 D22 0.92375 0.00000 0.00049 0.00006 0.00055 0.92430 D23 -0.00857 -0.00000 0.00001 -0.00003 -0.00002 -0.00859 D24 3.14008 -0.00000 -0.00000 0.00001 0.00001 3.14009 D25 3.13622 -0.00000 0.00001 -0.00001 -0.00001 3.13621 D26 0.00169 0.00000 -0.00000 0.00002 0.00002 0.00171 D27 0.01624 0.00000 -0.00002 0.00003 0.00001 0.01625 D28 -3.13554 0.00000 -0.00001 0.00001 0.00000 -3.13554 D29 -3.13245 -0.00000 -0.00001 -0.00001 -0.00002 -3.13247 D30 -0.00105 -0.00000 0.00000 -0.00003 -0.00003 -0.00107 D31 -0.00162 -0.00000 0.00000 -0.00001 -0.00000 -0.00163 D32 3.12104 0.00000 0.00001 0.00000 0.00002 3.12106 D33 -3.13296 0.00000 -0.00001 0.00001 0.00001 -3.13295 D34 -0.01029 0.00000 0.00000 0.00002 0.00003 -0.01026 D35 3.09629 0.00000 0.00019 0.00007 0.00027 3.09655 D36 -0.06236 0.00000 0.00011 0.00008 0.00019 -0.06217 D37 0.19908 -0.00000 -0.00002 -0.00013 -0.00015 0.19894 D38 -2.95956 -0.00001 -0.00010 -0.00012 -0.00022 -2.95978 D39 1.99644 0.00000 -0.00085 0.00003 -0.00081 1.99563 D40 -2.24538 -0.00000 -0.00083 -0.00002 -0.00086 -2.24624 D41 -0.11667 -0.00000 -0.00079 0.00001 -0.00078 -0.11745 D42 -1.12823 0.00000 -0.00076 0.00002 -0.00074 -1.12897 D43 0.91313 -0.00000 -0.00075 -0.00003 -0.00078 0.91235 D44 3.04185 0.00000 -0.00071 -0.00000 -0.00071 3.04114 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001533 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-5.526807D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5048 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,21) 1.092 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4065 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3954 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3978 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4205 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3864 -DE/DX = 0.0 ! ! R10 R(4,11) 1.9236 -DE/DX = 0.0 ! ! R11 R(5,6) 1.389 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0812 -DE/DX = 0.0 ! ! R13 R(6,7) 1.389 -DE/DX = 0.0 ! ! R14 R(6,9) 1.083 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0835 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3663 -DE/DX = 0.0 ! ! R17 R(12,19) 1.0099 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5119 -DE/DX = 0.0 ! ! R19 R(13,18) 1.2261 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0918 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0904 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0894 -DE/DX = 0.0 ! ! A1 A(2,1,20) 110.4424 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.0041 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.1391 -DE/DX = 0.0 ! ! A4 A(20,1,21) 108.517 -DE/DX = 0.0 ! ! A5 A(20,1,22) 108.4937 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.1282 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.2362 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.2833 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.4714 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.1392 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.5349 -DE/DX = 0.0 ! ! A12 A(4,3,12) 120.2883 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.9557 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.9298 -DE/DX = 0.0 ! ! A15 A(5,4,11) 118.1143 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.7066 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3903 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.9018 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1428 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.5986 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.256 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.5634 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.8334 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5945 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.5445 -DE/DX = 0.0 ! ! A26 A(3,12,19) 117.0039 -DE/DX = 0.0 ! ! A27 A(13,12,19) 117.0407 -DE/DX = 0.0 ! ! A28 A(12,13,14) 115.4367 -DE/DX = 0.0 ! ! A29 A(12,13,18) 122.624 -DE/DX = 0.0 ! ! A30 A(14,13,18) 121.9318 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.5522 -DE/DX = 0.0 ! ! A32 A(13,14,16) 108.7539 -DE/DX = 0.0 ! ! A33 A(13,14,17) 113.4979 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.7411 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.7757 -DE/DX = 0.0 ! ! A36 A(16,14,17) 109.3631 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 166.9038 -DE/DX = 0.0 ! ! D2 D(20,1,2,7) -11.9835 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -72.6875 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 108.4252 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 46.4355 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -132.4518 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.3162 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.4597 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 1.5907 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 179.3666 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 177.7379 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.1858 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -1.1797 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.8965 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.7837 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 179.0296 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -178.5652 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) 1.2481 -DE/DX = 0.0 ! ! D19 D(2,3,12,13) 69.1743 -DE/DX = 0.0 ! ! D20 D(2,3,12,19) -124.8235 -DE/DX = 0.0 ! ! D21 D(4,3,12,13) -113.0754 -DE/DX = 0.0 ! ! D22 D(4,3,12,19) 52.9268 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.4912 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) 179.9132 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 179.6922 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) 0.0967 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.9304 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.6534 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -179.4762 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) -0.0601 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.093 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 178.8227 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) -179.5053 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.5896 -DE/DX = 0.0 ! ! D35 D(3,12,13,14) 177.4043 -DE/DX = 0.0 ! ! D36 D(3,12,13,18) -3.5727 -DE/DX = 0.0 ! ! D37 D(19,12,13,14) 11.4067 -DE/DX = 0.0 ! ! D38 D(19,12,13,18) -169.5703 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 114.3876 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -128.651 -DE/DX = 0.0 ! ! D41 D(12,13,14,17) -6.6846 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) -64.6429 -DE/DX = 0.0 ! ! D43 D(18,13,14,16) 52.3185 -DE/DX = 0.0 ! ! D44 D(18,13,14,17) 174.2849 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219771 -0.409652 -0.035319 2 6 0 -0.103825 -0.150178 1.442383 3 6 0 1.148702 -0.119304 2.081390 4 6 0 1.202257 0.069215 3.465391 5 6 0 0.057009 0.242968 4.227109 6 6 0 -1.176267 0.238509 3.588149 7 6 0 -1.249639 0.043237 2.214870 8 1 0 -2.217499 0.022303 1.728341 9 1 0 -2.079868 0.378638 4.168441 10 1 0 0.127794 0.385456 5.296515 11 35 0 2.901652 0.087284 4.366510 12 7 0 2.342638 -0.324269 1.339522 13 6 0 2.844564 0.554060 0.421109 14 6 0 4.162397 0.156999 -0.204474 15 1 0 3.999902 -0.029571 -1.267863 16 1 0 4.858073 0.991956 -0.116141 17 1 0 4.605752 -0.731508 0.243677 18 8 0 2.262561 1.586470 0.106997 19 1 0 2.958166 -1.059933 1.655387 20 1 0 -1.253876 -0.623982 -0.304134 21 1 0 0.116508 0.454532 -0.612040 22 1 0 0.399242 -1.257680 -0.336064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504784 0.000000 3 C 2.537218 1.406451 0.000000 4 C 3.808733 2.417962 1.397807 0.000000 5 C 4.320973 2.816936 2.434572 1.386361 0.000000 6 C 3.803225 2.430128 2.793534 2.387698 1.388977 7 C 2.515768 1.395363 2.407545 2.752502 2.407556 8 H 2.699629 2.139892 3.387624 3.835918 3.386135 9 H 4.664007 3.408194 3.876518 3.370811 2.141983 10 H 5.401986 3.898061 3.410874 2.146507 1.081177 11 Br 5.419071 4.199976 2.887436 1.923613 2.852309 12 N 2.909196 2.454805 1.420515 2.444303 3.726126 13 C 3.244567 3.198742 2.466962 3.492835 4.727883 14 C 4.421889 4.583355 3.792608 4.715723 6.041567 15 H 4.412399 4.919406 4.399420 5.499116 6.768708 16 H 5.268352 5.324838 4.452356 5.200367 6.517286 17 H 4.844286 4.894380 3.962724 4.754406 6.124410 18 O 3.188531 3.224745 2.837001 3.834725 4.862590 19 H 3.657956 3.201377 2.083369 2.763025 4.089990 20 H 1.089758 2.144163 3.423128 4.552190 4.796059 21 H 1.092019 2.152876 2.940965 4.237070 4.844137 22 H 1.092143 2.154648 2.775188 4.105671 4.815767 6 7 8 9 10 6 C 0.000000 7 C 1.389032 0.000000 8 H 2.142380 1.083467 0.000000 9 H 1.082991 2.149003 2.469819 0.000000 10 H 2.154225 3.392782 4.285340 2.479187 0.000000 11 Br 4.154292 4.675972 5.759328 4.993962 2.940766 12 N 4.213756 3.715609 4.589787 5.296737 4.589884 13 C 5.128040 4.499002 5.255102 6.190582 5.583802 14 C 6.549195 5.929275 6.667607 7.624787 6.825767 15 H 7.102496 6.300192 6.901884 8.166006 7.632597 16 H 7.120583 6.605893 7.376046 8.177336 7.213891 17 H 6.749679 6.226672 7.023476 7.831585 6.843310 18 O 5.075525 4.377242 5.014609 6.067197 5.738533 19 H 4.745003 4.385845 5.288106 5.810914 4.833008 20 H 3.987453 2.605875 2.340344 4.657407 5.856215 21 H 4.399946 3.166535 3.333436 5.261448 5.908970 22 H 4.485561 3.304309 3.570358 5.395747 5.873629 11 12 13 14 15 11 Br 0.000000 12 N 3.105564 0.000000 13 C 3.973327 1.366336 0.000000 14 C 4.742176 2.434556 1.511852 0.000000 15 H 5.741600 3.103519 2.127924 1.091792 0.000000 16 H 4.973950 3.190426 2.129462 1.090377 1.762509 17 H 4.535651 2.547235 2.187682 1.089426 1.773281 18 O 4.560641 2.275182 1.226076 2.397869 2.742295 19 H 2.944400 1.009875 2.035024 2.527880 3.269901 20 H 6.291998 3.965647 4.325619 5.473196 5.374411 21 H 5.716455 3.061173 2.918834 4.077235 3.968023 22 H 5.494105 2.730501 3.136130 4.022432 3.916791 16 17 18 19 20 16 H 0.000000 17 H 1.778613 0.000000 18 O 2.672063 3.298825 0.000000 19 H 3.310319 2.194386 3.144015 0.000000 20 H 6.324755 5.886163 4.173782 4.665949 0.000000 21 H 4.797622 4.721468 2.530581 3.938255 1.770862 22 H 4.999040 4.278748 3.428913 3.248550 1.770704 21 22 21 H 0.000000 22 H 1.757205 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 2.453071 1.880554 -0.538033 2 6 0 0.984773 1.757549 -0.232511 3 6 0 0.339676 0.507817 -0.243702 4 6 0 -1.037107 0.450402 -0.009102 5 6 0 -1.785264 1.588304 0.250582 6 6 0 -1.139399 2.817442 0.287142 7 6 0 0.226550 2.895043 0.047210 8 1 0 0.717893 3.860622 0.059033 9 1 0 -1.708899 3.715002 0.494330 10 1 0 -2.849384 1.514741 0.427162 11 35 0 -1.947307 -1.243823 -0.046846 12 7 0 1.066600 -0.677006 -0.536347 13 6 0 2.012384 -1.227681 0.281652 14 6 0 2.615567 -2.525779 -0.204979 15 1 0 3.672673 -2.358319 -0.420602 16 1 0 2.552546 -3.263441 0.595523 17 1 0 2.133655 -2.920562 -1.098711 18 8 0 2.366262 -0.701335 1.330934 19 1 0 0.721241 -1.252214 -1.291139 20 1 0 2.720414 2.923239 -0.708059 21 1 0 3.057887 1.497477 0.286561 22 1 0 2.719940 1.305089 -1.427075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7780187 0.6311069 0.3725318 ********************************************************************** 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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82941 -62.48357 -56.30341 -56.29957 -56.29941 Alpha occ. eigenvalues -- -19.10426 -14.35769 -10.28968 -10.24279 -10.23474 Alpha occ. eigenvalues -- -10.20161 -10.19125 -10.18822 -10.18360 -10.17765 Alpha occ. eigenvalues -- -10.16833 -8.70186 -6.53282 -6.52058 -6.52010 Alpha occ. eigenvalues -- -2.64322 -2.63969 -2.63938 -2.62960 -2.62958 Alpha occ. eigenvalues -- -1.05544 -0.95465 -0.87966 -0.82299 -0.78599 Alpha occ. eigenvalues -- -0.75818 -0.72960 -0.70048 -0.63438 -0.61046 Alpha occ. eigenvalues -- -0.58605 -0.54966 -0.50467 -0.49443 -0.48429 Alpha occ. eigenvalues -- -0.45532 -0.44311 -0.43143 -0.42618 -0.42279 Alpha occ. eigenvalues -- -0.40906 -0.40114 -0.39258 -0.37860 -0.36711 Alpha occ. eigenvalues -- -0.36144 -0.32454 -0.30945 -0.29451 -0.27755 Alpha occ. eigenvalues -- -0.25901 -0.25444 Alpha virt. eigenvalues -- -0.03599 -0.02937 -0.02414 -0.00411 0.00503 Alpha virt. eigenvalues -- 0.01373 0.01823 0.02939 0.03386 0.04021 Alpha virt. eigenvalues -- 0.04547 0.05305 0.05740 0.06018 0.06345 Alpha virt. eigenvalues -- 0.07303 0.07573 0.08063 0.08372 0.08830 Alpha virt. eigenvalues -- 0.09241 0.09965 0.10973 0.11672 0.12062 Alpha virt. eigenvalues -- 0.12467 0.13173 0.13672 0.13771 0.15078 Alpha virt. eigenvalues -- 0.15779 0.16137 0.16501 0.16530 0.17124 Alpha virt. eigenvalues -- 0.17530 0.18305 0.18742 0.19347 0.19625 Alpha virt. eigenvalues -- 0.19850 0.20446 0.20987 0.21652 0.22006 Alpha virt. eigenvalues -- 0.22533 0.22830 0.23155 0.23420 0.23696 Alpha virt. eigenvalues -- 0.24371 0.24962 0.25505 0.26402 0.27039 Alpha virt. eigenvalues -- 0.27427 0.27993 0.28162 0.29953 0.30283 Alpha virt. eigenvalues -- 0.30736 0.31277 0.31488 0.32609 0.32989 Alpha virt. eigenvalues -- 0.34253 0.34876 0.35632 0.36492 0.37353 Alpha virt. eigenvalues -- 0.37942 0.39658 0.40727 0.42360 0.42826 Alpha virt. eigenvalues -- 0.43871 0.44392 0.44991 0.46384 0.47039 Alpha virt. eigenvalues -- 0.49291 0.50377 0.51078 0.51971 0.52340 Alpha virt. eigenvalues -- 0.52733 0.52862 0.54088 0.55132 0.56230 Alpha virt. eigenvalues -- 0.56646 0.57503 0.59375 0.59725 0.59813 Alpha virt. eigenvalues -- 0.60587 0.61430 0.61962 0.62832 0.63594 Alpha virt. eigenvalues -- 0.63899 0.64667 0.65291 0.66157 0.67006 Alpha virt. eigenvalues -- 0.67515 0.68966 0.69134 0.70278 0.70822 Alpha virt. eigenvalues -- 0.71104 0.71434 0.73802 0.74230 0.76150 Alpha virt. eigenvalues -- 0.77022 0.77766 0.78820 0.79386 0.80443 Alpha virt. eigenvalues -- 0.80490 0.81140 0.82850 0.83611 0.84761 Alpha virt. eigenvalues -- 0.85028 0.85666 0.87491 0.88286 0.89580 Alpha virt. eigenvalues -- 0.90075 0.92655 0.93778 0.94762 0.98506 Alpha virt. eigenvalues -- 1.00131 1.01423 1.03948 1.04491 1.06572 Alpha virt. eigenvalues -- 1.06926 1.07823 1.10049 1.11276 1.13083 Alpha virt. eigenvalues -- 1.15010 1.15845 1.16361 1.18686 1.19408 Alpha virt. eigenvalues -- 1.19530 1.20029 1.22675 1.23271 1.24751 Alpha virt. eigenvalues -- 1.26280 1.27731 1.28689 1.29790 1.30569 Alpha virt. eigenvalues -- 1.30993 1.32881 1.34852 1.35492 1.36830 Alpha virt. eigenvalues -- 1.38903 1.40913 1.41008 1.43204 1.46410 Alpha virt. eigenvalues -- 1.48489 1.49779 1.51952 1.54419 1.55949 Alpha virt. eigenvalues -- 1.56205 1.58415 1.59870 1.61335 1.66092 Alpha virt. eigenvalues -- 1.68409 1.70865 1.72269 1.75096 1.75344 Alpha virt. eigenvalues -- 1.76641 1.80121 1.80851 1.83227 1.83831 Alpha virt. eigenvalues -- 1.85748 1.86961 1.88447 1.90642 1.91189 Alpha virt. eigenvalues -- 1.93463 1.95176 1.97338 1.98094 2.00411 Alpha virt. eigenvalues -- 2.02800 2.03869 2.06267 2.09868 2.11752 Alpha virt. eigenvalues -- 2.17246 2.19547 2.22483 2.23897 2.24924 Alpha virt. eigenvalues -- 2.25770 2.27430 2.28929 2.29952 2.33645 Alpha virt. eigenvalues -- 2.34746 2.35387 2.37095 2.37744 2.39100 Alpha virt. eigenvalues -- 2.44617 2.47489 2.50704 2.54496 2.56673 Alpha virt. eigenvalues -- 2.61942 2.65424 2.66977 2.67574 2.69013 Alpha virt. eigenvalues -- 2.70402 2.71407 2.74958 2.76894 2.78213 Alpha virt. eigenvalues -- 2.78847 2.82381 2.84575 2.86105 2.87344 Alpha virt. eigenvalues -- 2.90069 2.93662 2.95360 2.98374 3.00652 Alpha virt. eigenvalues -- 3.06334 3.08103 3.11192 3.12350 3.13278 Alpha virt. eigenvalues -- 3.17055 3.17484 3.19411 3.20700 3.23425 Alpha virt. eigenvalues -- 3.25472 3.26999 3.27501 3.29428 3.30266 Alpha virt. eigenvalues -- 3.32383 3.36145 3.39483 3.40277 3.40516 Alpha virt. eigenvalues -- 3.40994 3.42124 3.45836 3.46180 3.47063 Alpha virt. eigenvalues -- 3.49146 3.51061 3.53219 3.54206 3.55120 Alpha virt. eigenvalues -- 3.56738 3.57504 3.58527 3.60453 3.61512 Alpha virt. eigenvalues -- 3.62716 3.64654 3.66093 3.66659 3.69154 Alpha virt. eigenvalues -- 3.70462 3.73815 3.77575 3.80074 3.82178 Alpha virt. eigenvalues -- 3.84040 3.87904 3.91205 3.92979 3.94486 Alpha virt. eigenvalues -- 3.97577 4.02057 4.07087 4.10991 4.18286 Alpha virt. eigenvalues -- 4.20598 4.23131 4.25620 4.31770 4.34829 Alpha virt. eigenvalues -- 4.38097 4.41258 4.53473 4.62651 4.72850 Alpha virt. eigenvalues -- 4.85025 5.02453 5.05157 5.09159 5.10566 Alpha virt. eigenvalues -- 5.15442 5.24622 5.29226 5.38128 5.42860 Alpha virt. eigenvalues -- 5.64501 6.09073 6.21446 6.25485 6.27756 Alpha virt. eigenvalues -- 6.42126 6.46090 6.84770 6.87789 6.98300 Alpha virt. eigenvalues -- 7.07279 7.23980 7.28471 7.57529 7.71095 Alpha virt. eigenvalues -- 7.89740 23.59250 23.94045 23.97396 24.01076 Alpha virt. eigenvalues -- 24.05068 24.08871 24.11297 24.13176 24.24772 Alpha virt. eigenvalues -- 35.70280 48.12452 50.05137 289.78250 289.91796 Alpha virt. eigenvalues -- 290.122471020.96809 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.089574 -0.111844 -0.242858 -0.157282 0.087854 -0.063785 2 C -0.111844 8.157740 -0.450768 -2.192615 -0.739621 0.043888 3 C -0.242858 -0.450768 9.456073 0.448966 -1.222161 0.121644 4 C -0.157282 -2.192615 0.448966 7.644028 0.762327 -0.288979 5 C 0.087854 -0.739621 -1.222161 0.762327 7.019670 0.364364 6 C -0.063785 0.043888 0.121644 -0.288979 0.364364 5.594148 7 C -0.153928 0.562850 -1.652939 -0.141983 -0.392200 0.159115 8 H 0.009366 -0.068135 0.008971 0.006246 0.023185 -0.027895 9 H 0.000842 -0.000158 0.008470 0.012633 -0.047275 0.416187 10 H 0.000976 0.009038 -0.026910 -0.095631 0.464319 -0.035052 11 Br -0.007568 0.047665 0.003643 -0.145230 0.106433 0.056709 12 N 0.039945 0.021262 0.049059 -0.140630 -0.006673 -0.056049 13 C -0.116742 0.147600 -0.164574 -0.089152 -0.047526 -0.007668 14 C -0.017915 0.111669 -0.065909 -0.081035 -0.006542 0.003803 15 H -0.002705 0.004378 -0.009401 -0.001266 -0.000371 0.000020 16 H -0.001059 0.005076 -0.007998 -0.002416 0.000010 0.000137 17 H 0.002921 -0.010837 0.015165 0.010485 0.000778 0.000006 18 O -0.073263 0.153358 -0.015323 -0.090497 -0.016340 0.011851 19 H 0.003685 0.052396 0.053197 -0.086114 -0.019915 0.005304 20 H 0.390299 -0.043707 0.077537 0.005064 -0.002982 0.010066 21 H 0.381607 0.029767 -0.100177 -0.007541 0.002416 -0.002616 22 H 0.416912 -0.085706 0.038575 0.013670 0.002474 -0.004557 7 8 9 10 11 12 1 C -0.153928 0.009366 0.000842 0.000976 -0.007568 0.039945 2 C 0.562850 -0.068135 -0.000158 0.009038 0.047665 0.021262 3 C -1.652939 0.008971 0.008470 -0.026910 0.003643 0.049059 4 C -0.141983 0.006246 0.012633 -0.095631 -0.145230 -0.140630 5 C -0.392200 0.023185 -0.047275 0.464319 0.106433 -0.006673 6 C 0.159115 -0.027895 0.416187 -0.035052 0.056709 -0.056049 7 C 7.245610 0.385409 -0.046750 0.026222 0.017605 0.051292 8 H 0.385409 0.557574 -0.005289 -0.000366 -0.000032 -0.000955 9 H -0.046750 -0.005289 0.551750 -0.005043 -0.000121 0.000313 10 H 0.026222 -0.000366 -0.005043 0.534745 -0.008146 0.000305 11 Br 0.017605 -0.000032 -0.000121 -0.008146 34.965628 -0.016131 12 N 0.051292 -0.000955 0.000313 0.000305 -0.016131 6.783770 13 C 0.106993 -0.000242 0.000111 0.000210 0.014568 0.358371 14 C 0.013398 0.000032 0.000002 -0.000042 -0.002499 -0.093265 15 H 0.000467 0.000000 -0.000000 -0.000000 0.000174 -0.004264 16 H -0.000145 -0.000000 -0.000000 0.000000 -0.000596 0.002127 17 H -0.000238 0.000000 0.000000 -0.000000 0.000129 0.011083 18 O -0.002617 -0.000011 -0.000002 -0.000005 -0.004151 -0.090357 19 H -0.008440 0.000022 -0.000000 -0.000058 0.010878 0.349656 20 H -0.071812 0.004118 -0.000065 -0.000002 0.000118 -0.002969 21 H 0.053088 0.000484 0.000010 -0.000001 -0.000090 -0.003873 22 H -0.014759 0.000077 0.000016 -0.000003 0.000299 0.007566 13 14 15 16 17 18 1 C -0.116742 -0.017915 -0.002705 -0.001059 0.002921 -0.073263 2 C 0.147600 0.111669 0.004378 0.005076 -0.010837 0.153358 3 C -0.164574 -0.065909 -0.009401 -0.007998 0.015165 -0.015323 4 C -0.089152 -0.081035 -0.001266 -0.002416 0.010485 -0.090497 5 C -0.047526 -0.006542 -0.000371 0.000010 0.000778 -0.016340 6 C -0.007668 0.003803 0.000020 0.000137 0.000006 0.011851 7 C 0.106993 0.013398 0.000467 -0.000145 -0.000238 -0.002617 8 H -0.000242 0.000032 0.000000 -0.000000 0.000000 -0.000011 9 H 0.000111 0.000002 -0.000000 -0.000000 0.000000 -0.000002 10 H 0.000210 -0.000042 -0.000000 0.000000 -0.000000 -0.000005 11 Br 0.014568 -0.002499 0.000174 -0.000596 0.000129 -0.004151 12 N 0.358371 -0.093265 -0.004264 0.002127 0.011083 -0.090357 13 C 5.004181 0.075406 -0.028053 -0.042854 -0.087455 0.408638 14 C 0.075406 5.346330 0.411422 0.422011 0.424685 -0.000892 15 H -0.028053 0.411422 0.520023 -0.023676 -0.024585 -0.000654 16 H -0.042854 0.422011 -0.023676 0.518001 -0.025524 -0.001268 17 H -0.087455 0.424685 -0.024585 -0.025524 0.533760 0.005160 18 O 0.408638 -0.000892 -0.000654 -0.001268 0.005160 8.285072 19 H -0.038771 0.004316 -0.000644 -0.000398 0.005441 0.005233 20 H 0.002577 -0.000610 -0.000008 0.000001 -0.000002 0.000862 21 H 0.014538 -0.001147 0.000060 -0.000014 -0.000002 -0.002707 22 H -0.008816 0.001804 -0.000048 -0.000011 0.000017 -0.000109 19 20 21 22 1 C 0.003685 0.390299 0.381607 0.416912 2 C 0.052396 -0.043707 0.029767 -0.085706 3 C 0.053197 0.077537 -0.100177 0.038575 4 C -0.086114 0.005064 -0.007541 0.013670 5 C -0.019915 -0.002982 0.002416 0.002474 6 C 0.005304 0.010066 -0.002616 -0.004557 7 C -0.008440 -0.071812 0.053088 -0.014759 8 H 0.000022 0.004118 0.000484 0.000077 9 H -0.000000 -0.000065 0.000010 0.000016 10 H -0.000058 -0.000002 -0.000001 -0.000003 11 Br 0.010878 0.000118 -0.000090 0.000299 12 N 0.349656 -0.002969 -0.003873 0.007566 13 C -0.038771 0.002577 0.014538 -0.008816 14 C 0.004316 -0.000610 -0.001147 0.001804 15 H -0.000644 -0.000008 0.000060 -0.000048 16 H -0.000398 0.000001 -0.000014 -0.000011 17 H 0.005441 -0.000002 -0.000002 0.000017 18 O 0.005233 0.000862 -0.002707 -0.000109 19 H 0.406294 0.000060 -0.000298 0.000465 20 H 0.000060 0.543893 -0.023004 -0.021783 21 H -0.000298 -0.023004 0.532118 -0.034753 22 H 0.000465 -0.021783 -0.034753 0.544864 Mulliken charges: 1 1 C -0.475033 2 C 0.356702 3 C -0.322282 4 C 0.616952 5 C -0.332225 6 C -0.300640 7 C -0.136237 8 H 0.107439 9 H 0.114370 10 H 0.135444 11 Br -0.039285 12 N -0.259582 13 C 0.498659 14 C -0.545023 15 H 0.159131 16 H 0.158597 17 H 0.139012 18 O -0.571978 19 H 0.257689 20 H 0.132349 21 H 0.162136 22 H 0.143805 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036743 2 C 0.356702 3 C -0.322282 4 C 0.616952 5 C -0.196781 6 C -0.186271 7 C -0.028798 11 Br -0.039285 12 N -0.001893 13 C 0.498659 14 C -0.088283 18 O -0.571978 Electronic spatial extent (au): = 2854.1273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4824 Y= 0.4020 Z= -4.1954 Tot= 4.2421 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.0438 YY= -69.5611 ZZ= -89.5005 XY= -4.0737 XZ= -10.1276 YZ= 4.4112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0087 YY= 11.4740 ZZ= -8.4653 XY= -4.0737 XZ= -10.1276 YZ= 4.4112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.8008 YYY= -33.1940 ZZZ= -12.6091 XYY= -7.1980 XXY= -10.8892 XXZ= -18.6883 XZZ= -25.4098 YZZ= -20.8842 YYZ= -0.7475 XYZ= 2.4605 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1721.7001 YYYY= -1460.7834 ZZZZ= -228.2603 XXXY= 39.6608 XXXZ= -57.7945 YYYX= 42.7038 YYYZ= 15.8536 ZZZX= -13.2236 ZZZY= 10.5208 XXYY= -493.8349 XXZZ= -362.1907 YYZZ= -320.8696 XXYZ= 20.6995 YYXZ= -13.1917 ZZXY= 29.6819 N-N= 9.714020376323D+02 E-N=-9.211444211060D+03 KE= 3.048428940698D+03 B after Tr= -0.117874 -0.472506 0.115945 Rot= 0.999457 0.032850 0.000026 0.002674 Ang= 3.78 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 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 Br,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=1.5047841 B2=1.40645097 B3=1.39780742 B4=1.38636111 B5=1.38897721 B6=1.38903156 B7=1.08346684 B8=1.08299147 B9=1.08117692 B10=1.92361337 B11=1.42051529 B12=1.36633637 B13=1.51185156 B14=1.09179174 B15=1.09037713 B16=1.08942556 B17=1.22607622 B18=1.00987482 B19=1.08975813 B20=1.09201856 B21=1.09214271 A1=121.23621256 A2=119.13920311 A3=121.95565567 A4=118.70659532 A5=120.14282609 A6=119.5944849 A7=119.59861403 A8=120.90181446 A9=118.1142611 A10=120.2883189 A11=124.54453028 A12=115.43673437 A13=108.55220372 A14=108.75390076 A15=113.49792289 A16=121.93176641 A17=117.00394737 A18=110.44236861 A19=111.00408559 A20=111.13911685 D1=-177.31620529 D2=-0.78366845 D3=-0.49124522 D4=0.93038803 D5=178.82266424 D6=-179.65344835 D7=-179.47623639 D8=179.69223185 D9=-178.56520662 D10=-113.07541063 D11=177.40426073 D12=114.3876285 D13=-128.65099477 D14=-6.68463215 D15=-64.64285485 D16=52.9268491 D17=166.90380267 D18=-72.68751866 D19=46.43547576 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\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) \\C9H10ONBr\\0,1\C,-0.2197711268,-0.4096518368,-0.0353193431\C,-0.1038 245409,-0.1501780494,1.4423832439\C,1.1487015402,-0.1193041231,2.08138 99231\C,1.202256512,0.0692154806,3.4653905804\C,0.057008559,0.24296828 11,4.2271085239\C,-1.1762669109,0.2385085912,3.5881488922\C,-1.2496391 56,0.0432371623,2.2148702382\H,-2.2174985443,0.0223033402,1.7283413357 \H,-2.0798679989,0.3786378734,4.1684413871\H,0.1277941364,0.3854555694 ,5.2965150406\Br,2.9016520309,0.0872839504,4.3665103282\N,2.3426384904 ,-0.324269116,1.3395222893\C,2.8445639505,0.5540604655,0.4211089587\C, 4.1623966551,0.156998773,-0.2044740531\H,3.9999023089,-0.0295713499,-1 .2678631542\H,4.8580727874,0.9919564311,-0.1161411407\H,4.605752478,-0 .7315078066,0.2436774057\O,2.2625610191,1.5864698349,0.1069969182\H,2. 9581663854,-1.0599332967,1.6553874241\H,-1.2538764503,-0.6239822545,-0 .3041342107\H,0.1165082679,0.454532069,-0.6120401446\H,0.399242175,-1. 2576795266,-0.3360638609\\Version=ES64L-G16RevC.01\State=1-A\HF=-3053. 2752971\RMSD=5.795e-09\RMSF=4.096e-06\Dipole=-0.0715116,-1.6622508,0.1 316374\Quadrupole=8.7878021,-7.1077416,-1.6800605,-2.3279516,-3.564956 8,7.2045326\PG=C01 [X(C9H10Br1N1O1)]\\@ The archive entry for this job was punched. DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 10 hours 40 minutes 31.4 seconds. Elapsed time: 0 days 0 hours 40 minutes 32.6 seconds. File lengths (MBytes): RWF= 208 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed May 20 10:46:17 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-1704971/385168/Gau-288616.chk" --------- C9H10ONBr --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.2197711268,-0.4096518368,-0.0353193431 C,0,-0.1038245409,-0.1501780494,1.4423832439 C,0,1.1487015402,-0.1193041231,2.0813899231 C,0,1.202256512,0.0692154806,3.4653905804 C,0,0.057008559,0.2429682811,4.2271085239 C,0,-1.1762669109,0.2385085912,3.5881488922 C,0,-1.249639156,0.0432371623,2.2148702382 H,0,-2.2174985443,0.0223033402,1.7283413357 H,0,-2.0798679989,0.3786378734,4.1684413871 H,0,0.1277941364,0.3854555694,5.2965150406 Br,0,2.9016520309,0.0872839504,4.3665103282 N,0,2.3426384904,-0.324269116,1.3395222893 C,0,2.8445639505,0.5540604655,0.4211089587 C,0,4.1623966551,0.156998773,-0.2044740531 H,0,3.9999023089,-0.0295713499,-1.2678631542 H,0,4.8580727874,0.9919564311,-0.1161411407 H,0,4.605752478,-0.7315078066,0.2436774057 O,0,2.2625610191,1.5864698349,0.1069969182 H,0,2.9581663854,-1.0599332967,1.6553874241 H,0,-1.2538764503,-0.6239822545,-0.3041342107 H,0,0.1165082679,0.454532069,-0.6120401446 H,0,0.399242175,-1.2576795266,-0.3360638609 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5048 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.092 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0921 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4065 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3954 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3978 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.4205 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3864 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.9236 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.389 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0812 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.389 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.083 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0835 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3663 calculate D2E/DX2 analytically ! ! R17 R(12,19) 1.0099 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5119 calculate D2E/DX2 analytically ! ! R19 R(13,18) 1.2261 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0918 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0904 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0894 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 110.4424 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 111.0041 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.1391 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 108.517 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 108.4937 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 107.1282 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.2362 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.2833 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.4714 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.1392 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 120.5349 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 120.2883 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.9557 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.9298 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 118.1143 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.7066 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.3903 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.9018 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.1428 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.5986 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.256 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.5634 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 118.8334 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.5945 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 124.5445 calculate D2E/DX2 analytically ! ! A26 A(3,12,19) 117.0039 calculate D2E/DX2 analytically ! ! A27 A(13,12,19) 117.0407 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 115.4367 calculate D2E/DX2 analytically ! ! A29 A(12,13,18) 122.624 calculate D2E/DX2 analytically ! ! A30 A(14,13,18) 121.9318 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 108.5522 calculate D2E/DX2 analytically ! ! A32 A(13,14,16) 108.7539 calculate D2E/DX2 analytically ! ! A33 A(13,14,17) 113.4979 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 107.7411 calculate D2E/DX2 analytically ! ! A35 A(15,14,17) 108.7757 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 109.3631 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 166.9038 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,7) -11.9835 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -72.6875 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,7) 108.4252 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 46.4355 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,7) -132.4518 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -177.3162 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) 0.4597 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 1.5907 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,12) 179.3666 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 177.7379 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -1.1858 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -1.1797 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.8965 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.7837 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 179.0296 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,5) -178.5652 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) 1.2481 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,13) 69.1743 calculate D2E/DX2 analytically ! ! D20 D(2,3,12,19) -124.8235 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,13) -113.0754 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,19) 52.9268 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.4912 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,10) 179.9132 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 179.6922 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,10) 0.0967 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) 0.9304 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,9) -179.6534 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,7) -179.4762 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,9) -0.0601 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) -0.093 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) 178.8227 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) -179.5053 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) -0.5896 calculate D2E/DX2 analytically ! ! D35 D(3,12,13,14) 177.4043 calculate D2E/DX2 analytically ! ! D36 D(3,12,13,18) -3.5727 calculate D2E/DX2 analytically ! ! D37 D(19,12,13,14) 11.4067 calculate D2E/DX2 analytically ! ! D38 D(19,12,13,18) -169.5703 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) 114.3876 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) -128.651 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,17) -6.6846 calculate D2E/DX2 analytically ! ! D42 D(18,13,14,15) -64.6429 calculate D2E/DX2 analytically ! ! D43 D(18,13,14,16) 52.3185 calculate D2E/DX2 analytically ! ! D44 D(18,13,14,17) 174.2849 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 -0.219771 -0.409652 -0.035319 2 6 0 -0.103825 -0.150178 1.442383 3 6 0 1.148702 -0.119304 2.081390 4 6 0 1.202257 0.069215 3.465391 5 6 0 0.057009 0.242968 4.227109 6 6 0 -1.176267 0.238509 3.588149 7 6 0 -1.249639 0.043237 2.214870 8 1 0 -2.217499 0.022303 1.728341 9 1 0 -2.079868 0.378638 4.168441 10 1 0 0.127794 0.385456 5.296515 11 35 0 2.901652 0.087284 4.366510 12 7 0 2.342638 -0.324269 1.339522 13 6 0 2.844564 0.554060 0.421109 14 6 0 4.162397 0.156999 -0.204474 15 1 0 3.999902 -0.029571 -1.267863 16 1 0 4.858073 0.991956 -0.116141 17 1 0 4.605752 -0.731508 0.243677 18 8 0 2.262561 1.586470 0.106997 19 1 0 2.958166 -1.059933 1.655387 20 1 0 -1.253876 -0.623982 -0.304134 21 1 0 0.116508 0.454532 -0.612040 22 1 0 0.399242 -1.257680 -0.336064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504784 0.000000 3 C 2.537218 1.406451 0.000000 4 C 3.808733 2.417962 1.397807 0.000000 5 C 4.320973 2.816936 2.434572 1.386361 0.000000 6 C 3.803225 2.430128 2.793534 2.387698 1.388977 7 C 2.515768 1.395363 2.407545 2.752502 2.407556 8 H 2.699629 2.139892 3.387624 3.835918 3.386135 9 H 4.664007 3.408194 3.876518 3.370811 2.141983 10 H 5.401986 3.898061 3.410874 2.146507 1.081177 11 Br 5.419071 4.199976 2.887436 1.923613 2.852309 12 N 2.909196 2.454805 1.420515 2.444303 3.726126 13 C 3.244567 3.198742 2.466962 3.492835 4.727883 14 C 4.421889 4.583355 3.792608 4.715723 6.041567 15 H 4.412399 4.919406 4.399420 5.499116 6.768708 16 H 5.268352 5.324838 4.452356 5.200367 6.517286 17 H 4.844286 4.894380 3.962724 4.754406 6.124410 18 O 3.188531 3.224745 2.837001 3.834725 4.862590 19 H 3.657956 3.201377 2.083369 2.763025 4.089990 20 H 1.089758 2.144163 3.423128 4.552190 4.796059 21 H 1.092019 2.152876 2.940965 4.237070 4.844137 22 H 1.092143 2.154648 2.775188 4.105671 4.815767 6 7 8 9 10 6 C 0.000000 7 C 1.389032 0.000000 8 H 2.142380 1.083467 0.000000 9 H 1.082991 2.149003 2.469819 0.000000 10 H 2.154225 3.392782 4.285340 2.479187 0.000000 11 Br 4.154292 4.675972 5.759328 4.993962 2.940766 12 N 4.213756 3.715609 4.589787 5.296737 4.589884 13 C 5.128040 4.499002 5.255102 6.190582 5.583802 14 C 6.549195 5.929275 6.667607 7.624787 6.825767 15 H 7.102496 6.300192 6.901884 8.166006 7.632597 16 H 7.120583 6.605893 7.376046 8.177336 7.213891 17 H 6.749679 6.226672 7.023476 7.831585 6.843310 18 O 5.075525 4.377242 5.014609 6.067197 5.738533 19 H 4.745003 4.385845 5.288106 5.810914 4.833008 20 H 3.987453 2.605875 2.340344 4.657407 5.856215 21 H 4.399946 3.166535 3.333436 5.261448 5.908970 22 H 4.485561 3.304309 3.570358 5.395747 5.873629 11 12 13 14 15 11 Br 0.000000 12 N 3.105564 0.000000 13 C 3.973327 1.366336 0.000000 14 C 4.742176 2.434556 1.511852 0.000000 15 H 5.741600 3.103519 2.127924 1.091792 0.000000 16 H 4.973950 3.190426 2.129462 1.090377 1.762509 17 H 4.535651 2.547235 2.187682 1.089426 1.773281 18 O 4.560641 2.275182 1.226076 2.397869 2.742295 19 H 2.944400 1.009875 2.035024 2.527880 3.269901 20 H 6.291998 3.965647 4.325619 5.473196 5.374411 21 H 5.716455 3.061173 2.918834 4.077235 3.968023 22 H 5.494105 2.730501 3.136130 4.022432 3.916791 16 17 18 19 20 16 H 0.000000 17 H 1.778613 0.000000 18 O 2.672063 3.298825 0.000000 19 H 3.310319 2.194386 3.144015 0.000000 20 H 6.324755 5.886163 4.173782 4.665949 0.000000 21 H 4.797622 4.721468 2.530581 3.938255 1.770862 22 H 4.999040 4.278748 3.428913 3.248550 1.770704 21 22 21 H 0.000000 22 H 1.757205 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 2.453071 1.880554 -0.538033 2 6 0 0.984773 1.757549 -0.232511 3 6 0 0.339676 0.507817 -0.243702 4 6 0 -1.037107 0.450402 -0.009102 5 6 0 -1.785264 1.588304 0.250582 6 6 0 -1.139399 2.817442 0.287142 7 6 0 0.226550 2.895043 0.047210 8 1 0 0.717893 3.860622 0.059033 9 1 0 -1.708899 3.715002 0.494330 10 1 0 -2.849384 1.514741 0.427162 11 35 0 -1.947307 -1.243823 -0.046846 12 7 0 1.066600 -0.677006 -0.536347 13 6 0 2.012384 -1.227681 0.281652 14 6 0 2.615567 -2.525779 -0.204979 15 1 0 3.672673 -2.358319 -0.420602 16 1 0 2.552546 -3.263441 0.595523 17 1 0 2.133655 -2.920562 -1.098711 18 8 0 2.366262 -0.701335 1.330934 19 1 0 0.721241 -1.252214 -1.291139 20 1 0 2.720414 2.923239 -0.708059 21 1 0 3.057887 1.497477 0.286561 22 1 0 2.719940 1.305089 -1.427075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7780187 0.6311069 0.3725318 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 971.4020376323 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= 1.46D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.71D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385168/Gau-288616.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= 10603200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1027 453. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1237. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1443 1275. Error on total polarization charges = 0.01821 SCF Done: E(RB3LYP) = -3053.27529710 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 409 NBasis= 410 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 409 NOA= 57 NOB= 57 NVA= 352 NVB= 352 **** Warning!!: The largest alpha MO coefficient is 0.12132334D+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=3591233896. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.91D-14 1.45D-09 XBig12= 1.74D+02 6.89D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.91D-14 1.45D-09 XBig12= 2.99D+01 1.30D+00. 66 vectors produced by pass 2 Test12= 2.91D-14 1.45D-09 XBig12= 2.99D-01 6.93D-02. 66 vectors produced by pass 3 Test12= 2.91D-14 1.45D-09 XBig12= 2.25D-03 5.69D-03. 66 vectors produced by pass 4 Test12= 2.91D-14 1.45D-09 XBig12= 6.19D-06 2.05D-04. 60 vectors produced by pass 5 Test12= 2.91D-14 1.45D-09 XBig12= 1.21D-08 8.42D-06. 26 vectors produced by pass 6 Test12= 2.91D-14 1.45D-09 XBig12= 1.76D-11 3.11D-07. 3 vectors produced by pass 7 Test12= 2.91D-14 1.45D-09 XBig12= 2.63D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 5.02D-15 Solved reduced A of dimension 419 with 69 vectors. Isotropic polarizability for W= 0.000000 191.52 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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82941 -62.48357 -56.30341 -56.29957 -56.29941 Alpha occ. eigenvalues -- -19.10426 -14.35769 -10.28968 -10.24279 -10.23474 Alpha occ. eigenvalues -- -10.20161 -10.19125 -10.18822 -10.18360 -10.17765 Alpha occ. eigenvalues -- -10.16833 -8.70186 -6.53282 -6.52058 -6.52010 Alpha occ. eigenvalues -- -2.64322 -2.63969 -2.63938 -2.62960 -2.62958 Alpha occ. eigenvalues -- -1.05544 -0.95465 -0.87966 -0.82299 -0.78599 Alpha occ. eigenvalues -- -0.75818 -0.72960 -0.70048 -0.63438 -0.61046 Alpha occ. eigenvalues -- -0.58605 -0.54966 -0.50467 -0.49443 -0.48429 Alpha occ. eigenvalues -- -0.45532 -0.44311 -0.43143 -0.42618 -0.42279 Alpha occ. eigenvalues -- -0.40906 -0.40114 -0.39258 -0.37860 -0.36711 Alpha occ. eigenvalues -- -0.36144 -0.32454 -0.30945 -0.29451 -0.27755 Alpha occ. eigenvalues -- -0.25901 -0.25444 Alpha virt. eigenvalues -- -0.03599 -0.02937 -0.02414 -0.00411 0.00503 Alpha virt. eigenvalues -- 0.01373 0.01823 0.02939 0.03386 0.04021 Alpha virt. eigenvalues -- 0.04547 0.05305 0.05740 0.06018 0.06345 Alpha virt. eigenvalues -- 0.07303 0.07573 0.08063 0.08372 0.08830 Alpha virt. eigenvalues -- 0.09241 0.09965 0.10973 0.11672 0.12062 Alpha virt. eigenvalues -- 0.12467 0.13173 0.13672 0.13771 0.15078 Alpha virt. eigenvalues -- 0.15779 0.16137 0.16501 0.16530 0.17124 Alpha virt. eigenvalues -- 0.17530 0.18305 0.18742 0.19347 0.19625 Alpha virt. eigenvalues -- 0.19850 0.20446 0.20987 0.21652 0.22006 Alpha virt. eigenvalues -- 0.22533 0.22830 0.23155 0.23420 0.23696 Alpha virt. eigenvalues -- 0.24371 0.24962 0.25505 0.26402 0.27039 Alpha virt. eigenvalues -- 0.27427 0.27993 0.28162 0.29953 0.30283 Alpha virt. eigenvalues -- 0.30736 0.31277 0.31488 0.32609 0.32989 Alpha virt. eigenvalues -- 0.34253 0.34876 0.35632 0.36492 0.37353 Alpha virt. eigenvalues -- 0.37942 0.39658 0.40727 0.42360 0.42826 Alpha virt. eigenvalues -- 0.43871 0.44392 0.44991 0.46384 0.47039 Alpha virt. eigenvalues -- 0.49291 0.50377 0.51078 0.51971 0.52340 Alpha virt. eigenvalues -- 0.52733 0.52862 0.54088 0.55132 0.56230 Alpha virt. eigenvalues -- 0.56646 0.57503 0.59375 0.59725 0.59813 Alpha virt. eigenvalues -- 0.60587 0.61430 0.61962 0.62832 0.63594 Alpha virt. eigenvalues -- 0.63899 0.64667 0.65291 0.66157 0.67006 Alpha virt. eigenvalues -- 0.67515 0.68966 0.69134 0.70278 0.70822 Alpha virt. eigenvalues -- 0.71104 0.71434 0.73802 0.74230 0.76150 Alpha virt. eigenvalues -- 0.77022 0.77766 0.78820 0.79386 0.80443 Alpha virt. eigenvalues -- 0.80490 0.81140 0.82850 0.83611 0.84761 Alpha virt. eigenvalues -- 0.85028 0.85666 0.87491 0.88286 0.89580 Alpha virt. eigenvalues -- 0.90075 0.92655 0.93778 0.94762 0.98506 Alpha virt. eigenvalues -- 1.00131 1.01423 1.03948 1.04491 1.06572 Alpha virt. eigenvalues -- 1.06926 1.07823 1.10049 1.11276 1.13083 Alpha virt. eigenvalues -- 1.15010 1.15845 1.16361 1.18686 1.19408 Alpha virt. eigenvalues -- 1.19530 1.20029 1.22675 1.23271 1.24751 Alpha virt. eigenvalues -- 1.26280 1.27731 1.28689 1.29790 1.30569 Alpha virt. eigenvalues -- 1.30993 1.32881 1.34852 1.35492 1.36830 Alpha virt. eigenvalues -- 1.38903 1.40913 1.41008 1.43204 1.46410 Alpha virt. eigenvalues -- 1.48489 1.49779 1.51952 1.54419 1.55949 Alpha virt. eigenvalues -- 1.56205 1.58415 1.59870 1.61335 1.66092 Alpha virt. eigenvalues -- 1.68409 1.70865 1.72269 1.75096 1.75344 Alpha virt. eigenvalues -- 1.76641 1.80121 1.80851 1.83227 1.83831 Alpha virt. eigenvalues -- 1.85748 1.86961 1.88447 1.90642 1.91189 Alpha virt. eigenvalues -- 1.93463 1.95176 1.97338 1.98094 2.00411 Alpha virt. eigenvalues -- 2.02800 2.03869 2.06267 2.09868 2.11752 Alpha virt. eigenvalues -- 2.17246 2.19547 2.22483 2.23897 2.24924 Alpha virt. eigenvalues -- 2.25770 2.27430 2.28929 2.29952 2.33645 Alpha virt. eigenvalues -- 2.34746 2.35387 2.37095 2.37744 2.39100 Alpha virt. eigenvalues -- 2.44617 2.47489 2.50704 2.54496 2.56673 Alpha virt. eigenvalues -- 2.61942 2.65424 2.66977 2.67574 2.69013 Alpha virt. eigenvalues -- 2.70402 2.71407 2.74958 2.76894 2.78213 Alpha virt. eigenvalues -- 2.78847 2.82381 2.84575 2.86105 2.87344 Alpha virt. eigenvalues -- 2.90069 2.93662 2.95360 2.98374 3.00652 Alpha virt. eigenvalues -- 3.06334 3.08103 3.11192 3.12350 3.13278 Alpha virt. eigenvalues -- 3.17055 3.17484 3.19411 3.20700 3.23425 Alpha virt. eigenvalues -- 3.25472 3.26999 3.27501 3.29428 3.30266 Alpha virt. eigenvalues -- 3.32383 3.36145 3.39483 3.40277 3.40516 Alpha virt. eigenvalues -- 3.40994 3.42124 3.45836 3.46180 3.47063 Alpha virt. eigenvalues -- 3.49146 3.51061 3.53219 3.54206 3.55120 Alpha virt. eigenvalues -- 3.56738 3.57504 3.58527 3.60453 3.61512 Alpha virt. eigenvalues -- 3.62716 3.64654 3.66093 3.66659 3.69154 Alpha virt. eigenvalues -- 3.70462 3.73815 3.77575 3.80074 3.82178 Alpha virt. eigenvalues -- 3.84040 3.87904 3.91205 3.92979 3.94486 Alpha virt. eigenvalues -- 3.97577 4.02057 4.07087 4.10991 4.18286 Alpha virt. eigenvalues -- 4.20598 4.23131 4.25620 4.31770 4.34829 Alpha virt. eigenvalues -- 4.38097 4.41258 4.53473 4.62651 4.72850 Alpha virt. eigenvalues -- 4.85025 5.02453 5.05157 5.09159 5.10566 Alpha virt. eigenvalues -- 5.15442 5.24622 5.29226 5.38128 5.42860 Alpha virt. eigenvalues -- 5.64501 6.09073 6.21446 6.25485 6.27756 Alpha virt. eigenvalues -- 6.42126 6.46090 6.84770 6.87789 6.98300 Alpha virt. eigenvalues -- 7.07279 7.23980 7.28471 7.57529 7.71095 Alpha virt. eigenvalues -- 7.89740 23.59250 23.94045 23.97396 24.01076 Alpha virt. eigenvalues -- 24.05068 24.08871 24.11297 24.13176 24.24772 Alpha virt. eigenvalues -- 35.70280 48.12452 50.05137 289.78250 289.91796 Alpha virt. eigenvalues -- 290.122471020.96809 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.089574 -0.111844 -0.242858 -0.157282 0.087854 -0.063785 2 C -0.111844 8.157739 -0.450768 -2.192615 -0.739621 0.043888 3 C -0.242858 -0.450768 9.456073 0.448966 -1.222161 0.121644 4 C -0.157282 -2.192615 0.448966 7.644027 0.762327 -0.288979 5 C 0.087854 -0.739621 -1.222161 0.762327 7.019670 0.364364 6 C -0.063785 0.043888 0.121644 -0.288979 0.364364 5.594149 7 C -0.153928 0.562850 -1.652939 -0.141983 -0.392200 0.159115 8 H 0.009366 -0.068135 0.008971 0.006246 0.023185 -0.027895 9 H 0.000842 -0.000158 0.008470 0.012633 -0.047275 0.416187 10 H 0.000976 0.009038 -0.026910 -0.095631 0.464319 -0.035052 11 Br -0.007568 0.047665 0.003643 -0.145230 0.106433 0.056709 12 N 0.039945 0.021262 0.049059 -0.140630 -0.006673 -0.056049 13 C -0.116742 0.147600 -0.164574 -0.089152 -0.047526 -0.007668 14 C -0.017915 0.111669 -0.065909 -0.081035 -0.006542 0.003803 15 H -0.002705 0.004378 -0.009401 -0.001266 -0.000371 0.000020 16 H -0.001059 0.005076 -0.007998 -0.002416 0.000010 0.000137 17 H 0.002921 -0.010837 0.015165 0.010485 0.000778 0.000006 18 O -0.073263 0.153358 -0.015324 -0.090497 -0.016340 0.011851 19 H 0.003685 0.052396 0.053197 -0.086114 -0.019915 0.005304 20 H 0.390299 -0.043707 0.077537 0.005064 -0.002982 0.010066 21 H 0.381607 0.029767 -0.100177 -0.007541 0.002416 -0.002616 22 H 0.416912 -0.085706 0.038575 0.013670 0.002474 -0.004557 7 8 9 10 11 12 1 C -0.153928 0.009366 0.000842 0.000976 -0.007568 0.039945 2 C 0.562850 -0.068135 -0.000158 0.009038 0.047665 0.021262 3 C -1.652939 0.008971 0.008470 -0.026910 0.003643 0.049059 4 C -0.141983 0.006246 0.012633 -0.095631 -0.145230 -0.140630 5 C -0.392200 0.023185 -0.047275 0.464319 0.106433 -0.006673 6 C 0.159115 -0.027895 0.416187 -0.035052 0.056709 -0.056049 7 C 7.245610 0.385409 -0.046750 0.026222 0.017605 0.051292 8 H 0.385409 0.557574 -0.005289 -0.000366 -0.000032 -0.000955 9 H -0.046750 -0.005289 0.551750 -0.005043 -0.000121 0.000313 10 H 0.026222 -0.000366 -0.005043 0.534745 -0.008146 0.000305 11 Br 0.017605 -0.000032 -0.000121 -0.008146 34.965628 -0.016131 12 N 0.051292 -0.000955 0.000313 0.000305 -0.016131 6.783770 13 C 0.106993 -0.000242 0.000111 0.000210 0.014568 0.358371 14 C 0.013398 0.000032 0.000002 -0.000042 -0.002499 -0.093265 15 H 0.000467 0.000000 -0.000000 -0.000000 0.000174 -0.004264 16 H -0.000145 -0.000000 -0.000000 0.000000 -0.000596 0.002127 17 H -0.000238 0.000000 0.000000 -0.000000 0.000129 0.011083 18 O -0.002616 -0.000011 -0.000002 -0.000005 -0.004151 -0.090357 19 H -0.008440 0.000022 -0.000000 -0.000058 0.010878 0.349656 20 H -0.071812 0.004118 -0.000065 -0.000002 0.000118 -0.002969 21 H 0.053088 0.000484 0.000010 -0.000001 -0.000090 -0.003873 22 H -0.014759 0.000077 0.000016 -0.000003 0.000299 0.007566 13 14 15 16 17 18 1 C -0.116742 -0.017915 -0.002705 -0.001059 0.002921 -0.073263 2 C 0.147600 0.111669 0.004378 0.005076 -0.010837 0.153358 3 C -0.164574 -0.065909 -0.009401 -0.007998 0.015165 -0.015324 4 C -0.089152 -0.081035 -0.001266 -0.002416 0.010485 -0.090497 5 C -0.047526 -0.006542 -0.000371 0.000010 0.000778 -0.016340 6 C -0.007668 0.003803 0.000020 0.000137 0.000006 0.011851 7 C 0.106993 0.013398 0.000467 -0.000145 -0.000238 -0.002616 8 H -0.000242 0.000032 0.000000 -0.000000 0.000000 -0.000011 9 H 0.000111 0.000002 -0.000000 -0.000000 0.000000 -0.000002 10 H 0.000210 -0.000042 -0.000000 0.000000 -0.000000 -0.000005 11 Br 0.014568 -0.002499 0.000174 -0.000596 0.000129 -0.004151 12 N 0.358371 -0.093265 -0.004264 0.002127 0.011083 -0.090357 13 C 5.004181 0.075406 -0.028053 -0.042854 -0.087455 0.408638 14 C 0.075406 5.346330 0.411422 0.422011 0.424685 -0.000892 15 H -0.028053 0.411422 0.520023 -0.023676 -0.024585 -0.000654 16 H -0.042854 0.422011 -0.023676 0.518001 -0.025524 -0.001268 17 H -0.087455 0.424685 -0.024585 -0.025524 0.533761 0.005160 18 O 0.408638 -0.000892 -0.000654 -0.001268 0.005160 8.285072 19 H -0.038771 0.004316 -0.000644 -0.000398 0.005441 0.005233 20 H 0.002577 -0.000610 -0.000008 0.000001 -0.000002 0.000862 21 H 0.014538 -0.001147 0.000060 -0.000014 -0.000002 -0.002707 22 H -0.008816 0.001804 -0.000048 -0.000011 0.000017 -0.000109 19 20 21 22 1 C 0.003685 0.390299 0.381607 0.416912 2 C 0.052396 -0.043707 0.029767 -0.085706 3 C 0.053197 0.077537 -0.100177 0.038575 4 C -0.086114 0.005064 -0.007541 0.013670 5 C -0.019915 -0.002982 0.002416 0.002474 6 C 0.005304 0.010066 -0.002616 -0.004557 7 C -0.008440 -0.071812 0.053088 -0.014759 8 H 0.000022 0.004118 0.000484 0.000077 9 H -0.000000 -0.000065 0.000010 0.000016 10 H -0.000058 -0.000002 -0.000001 -0.000003 11 Br 0.010878 0.000118 -0.000090 0.000299 12 N 0.349656 -0.002969 -0.003873 0.007566 13 C -0.038771 0.002577 0.014538 -0.008816 14 C 0.004316 -0.000610 -0.001147 0.001804 15 H -0.000644 -0.000008 0.000060 -0.000048 16 H -0.000398 0.000001 -0.000014 -0.000011 17 H 0.005441 -0.000002 -0.000002 0.000017 18 O 0.005233 0.000862 -0.002707 -0.000109 19 H 0.406294 0.000060 -0.000298 0.000465 20 H 0.000060 0.543893 -0.023004 -0.021783 21 H -0.000298 -0.023004 0.532118 -0.034753 22 H 0.000465 -0.021783 -0.034753 0.544864 Mulliken charges: 1 1 C -0.475033 2 C 0.356703 3 C -0.322282 4 C 0.616953 5 C -0.332225 6 C -0.300641 7 C -0.136237 8 H 0.107439 9 H 0.114370 10 H 0.135444 11 Br -0.039285 12 N -0.259583 13 C 0.498659 14 C -0.545023 15 H 0.159131 16 H 0.158597 17 H 0.139012 18 O -0.571978 19 H 0.257689 20 H 0.132349 21 H 0.162136 22 H 0.143805 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036743 2 C 0.356703 3 C -0.322282 4 C 0.616953 5 C -0.196781 6 C -0.186271 7 C -0.028798 11 Br -0.039285 12 N -0.001894 13 C 0.498659 14 C -0.088283 18 O -0.571978 APT charges: 1 1 C 0.034593 2 C 0.107560 3 C 0.216144 4 C 0.458631 5 C -0.246046 6 C 0.014770 7 C -0.102941 8 H 0.042916 9 H 0.042240 10 H 0.080496 11 Br -0.323308 12 N -0.959465 13 C 1.486344 14 C -0.095351 15 H 0.020585 16 H 0.025603 17 H 0.004340 18 O -1.052381 19 H 0.245752 20 H -0.011607 21 H 0.014146 22 H -0.003021 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034110 2 C 0.107560 3 C 0.216144 4 C 0.458631 5 C -0.165550 6 C 0.057010 7 C -0.060025 11 Br -0.323308 12 N -0.713713 13 C 1.486344 14 C -0.044823 18 O -1.052381 Electronic spatial extent (au): = 2854.1273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4824 Y= 0.4020 Z= -4.1954 Tot= 4.2421 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.0438 YY= -69.5611 ZZ= -89.5005 XY= -4.0737 XZ= -10.1276 YZ= 4.4112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0087 YY= 11.4740 ZZ= -8.4653 XY= -4.0737 XZ= -10.1276 YZ= 4.4112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.8008 YYY= -33.1940 ZZZ= -12.6091 XYY= -7.1980 XXY= -10.8891 XXZ= -18.6883 XZZ= -25.4098 YZZ= -20.8842 YYZ= -0.7475 XYZ= 2.4605 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1721.7002 YYYY= -1460.7836 ZZZZ= -228.2603 XXXY= 39.6608 XXXZ= -57.7945 YYYX= 42.7038 YYYZ= 15.8536 ZZZX= -13.2236 ZZZY= 10.5208 XXYY= -493.8350 XXZZ= -362.1907 YYZZ= -320.8697 XXYZ= 20.6995 YYXZ= -13.1917 ZZXY= 29.6819 N-N= 9.714020376323D+02 E-N=-9.211444209625D+03 KE= 3.048428941499D+03 Exact polarizability: 214.488 2.260 225.757 -3.043 7.505 134.301 Approx polarizability: 235.195 6.155 247.391 -2.655 11.314 159.601 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 --- -7.4700 -0.0106 -0.0098 -0.0040 4.1720 11.7234 Low frequencies --- 46.8241 59.8856 74.8019 Diagonal vibrational polarizability: 92.3200234 91.3159651 103.3287204 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 -- 46.7967 59.8719 74.7835 Red. masses -- 2.3115 2.2394 3.2820 Frc consts -- 0.0030 0.0047 0.0108 IR Inten -- 4.3556 16.5442 1.5577 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.04 -0.02 0.01 -0.04 0.03 0.02 0.23 2 6 0.01 -0.04 0.04 -0.00 -0.00 0.01 -0.00 0.01 0.08 3 6 -0.01 -0.04 0.05 -0.00 -0.01 0.02 -0.00 0.01 0.04 4 6 -0.02 -0.01 0.01 -0.00 -0.01 0.02 -0.02 0.01 -0.04 5 6 -0.01 0.00 -0.02 0.00 -0.01 0.04 -0.05 0.02 -0.17 6 6 0.01 -0.00 -0.01 0.00 -0.01 0.06 -0.06 0.03 -0.18 7 6 0.01 -0.03 0.01 -0.00 -0.01 0.03 -0.04 0.02 -0.04 8 1 0.03 -0.03 0.01 -0.01 -0.01 0.03 -0.04 0.02 -0.03 9 1 0.02 0.01 -0.04 0.00 -0.02 0.08 -0.08 0.04 -0.29 10 1 -0.01 0.02 -0.05 0.00 -0.02 0.05 -0.06 0.02 -0.24 11 35 -0.06 0.01 -0.02 -0.01 -0.00 -0.03 0.00 0.00 0.05 12 7 -0.03 -0.05 0.08 -0.01 -0.01 0.03 -0.01 0.01 0.02 13 6 0.08 0.02 0.01 0.05 0.03 -0.00 0.04 -0.02 -0.06 14 6 0.08 0.03 -0.01 -0.09 -0.08 0.11 -0.02 -0.02 -0.14 15 1 -0.04 0.17 -0.50 0.04 -0.33 0.55 0.06 -0.13 0.15 16 1 0.56 0.17 0.15 -0.60 -0.13 0.02 -0.31 -0.15 -0.28 17 1 -0.23 -0.21 0.27 0.15 0.12 -0.11 0.14 0.19 -0.32 18 8 0.17 0.08 -0.05 0.16 0.12 -0.09 0.11 -0.07 -0.06 19 1 -0.10 -0.11 0.16 -0.09 -0.08 0.12 -0.04 0.04 0.01 20 1 -0.02 -0.06 -0.08 -0.05 0.01 -0.13 0.03 0.01 0.19 21 1 0.01 0.06 0.09 0.02 0.09 -0.02 -0.06 0.08 0.32 22 1 0.03 -0.15 0.11 -0.02 -0.05 0.00 0.14 -0.04 0.30 4 5 6 A A A Frequencies -- 83.1431 130.3346 150.1449 Red. masses -- 2.2707 1.3438 2.9460 Frc consts -- 0.0092 0.0134 0.0391 IR Inten -- 6.5552 3.5489 10.9994 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.04 0.02 -0.01 0.06 0.05 -0.03 0.10 2 6 0.01 -0.04 -0.01 0.01 -0.01 -0.02 0.03 -0.03 0.02 3 6 -0.01 -0.04 0.01 -0.01 -0.00 -0.05 -0.00 -0.02 -0.12 4 6 -0.01 -0.02 0.01 -0.00 0.00 -0.03 -0.01 -0.01 -0.13 5 6 0.02 -0.00 0.02 0.01 -0.00 0.02 0.01 -0.01 -0.10 6 6 0.04 -0.01 0.01 0.02 -0.01 0.03 0.04 -0.03 0.03 7 6 0.03 -0.03 -0.01 0.02 -0.01 0.01 0.06 -0.04 0.12 8 1 0.05 -0.04 -0.02 0.03 -0.02 0.03 0.09 -0.06 0.27 9 1 0.05 -0.00 0.02 0.03 -0.01 0.06 0.05 -0.03 0.09 10 1 0.02 0.02 0.03 0.02 0.00 0.04 0.00 0.01 -0.12 11 35 -0.06 0.01 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.04 12 7 0.01 -0.04 0.02 -0.02 -0.00 -0.06 0.00 -0.01 -0.13 13 6 0.05 0.03 0.00 -0.03 0.02 -0.03 -0.02 0.05 -0.06 14 6 0.22 0.12 -0.05 -0.00 0.01 0.02 0.02 0.02 0.08 15 1 0.30 0.15 0.41 -0.01 0.03 0.02 0.02 0.02 0.09 16 1 -0.11 -0.06 -0.23 0.01 0.04 0.04 0.02 0.10 0.15 17 1 0.56 0.32 -0.32 0.01 -0.02 0.03 0.05 -0.08 0.11 18 8 -0.04 0.00 0.05 -0.07 0.05 -0.03 -0.06 0.15 -0.09 19 1 0.11 0.00 -0.06 -0.02 -0.02 -0.05 -0.02 -0.06 -0.07 20 1 0.01 -0.07 -0.08 -0.07 -0.07 -0.45 0.14 0.02 0.56 21 1 0.02 -0.03 -0.03 -0.03 0.49 0.33 -0.00 -0.45 -0.06 22 1 -0.01 -0.10 -0.02 0.19 -0.45 0.40 0.01 0.33 -0.15 7 8 9 A A A Frequencies -- 193.2810 214.8539 276.7452 Red. masses -- 5.1973 3.1347 7.7579 Frc consts -- 0.1144 0.0853 0.3501 IR Inten -- 1.3029 1.9727 4.3479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.26 -0.04 0.05 -0.06 0.18 -0.13 0.02 0.04 2 6 -0.02 -0.07 0.06 -0.01 -0.01 -0.07 -0.12 -0.09 -0.04 3 6 -0.12 0.00 0.08 -0.01 -0.00 -0.00 -0.04 -0.12 -0.07 4 6 -0.12 0.08 0.03 0.01 -0.01 0.13 -0.02 -0.01 -0.05 5 6 -0.07 0.13 -0.04 0.04 -0.02 0.23 -0.10 -0.08 0.01 6 6 0.04 0.08 -0.01 0.01 0.01 -0.04 -0.16 -0.08 0.06 7 6 0.06 -0.01 0.05 -0.03 0.02 -0.23 -0.16 -0.12 0.01 8 1 0.13 -0.04 0.06 -0.05 0.03 -0.40 -0.15 -0.13 0.04 9 1 0.10 0.13 -0.05 0.01 0.02 -0.07 -0.13 -0.09 0.12 10 1 -0.09 0.22 -0.10 0.07 -0.03 0.42 -0.09 -0.19 0.03 11 35 0.11 -0.02 -0.02 0.00 -0.01 -0.02 0.10 0.17 0.01 12 7 -0.23 -0.04 0.11 -0.03 -0.01 -0.03 -0.10 -0.22 -0.01 13 6 -0.10 0.05 0.01 -0.02 0.02 -0.03 -0.00 -0.14 -0.04 14 6 -0.04 0.11 -0.07 -0.00 0.02 0.01 0.19 -0.12 0.10 15 1 -0.03 0.17 0.02 -0.00 0.02 0.02 0.19 0.02 0.21 16 1 -0.08 0.02 -0.15 -0.01 0.04 0.03 0.22 -0.05 0.17 17 1 0.03 0.19 -0.14 0.01 -0.01 0.02 0.35 -0.27 0.08 18 8 -0.03 0.10 -0.03 -0.02 0.07 -0.05 -0.01 -0.06 -0.09 19 1 -0.28 -0.07 0.16 -0.05 -0.01 -0.02 -0.12 -0.24 0.02 20 1 0.11 -0.30 -0.05 0.17 -0.04 0.47 -0.18 0.05 0.13 21 1 -0.01 -0.37 -0.11 -0.15 -0.30 0.21 -0.16 0.01 0.06 22 1 -0.20 -0.28 -0.08 0.17 0.12 0.10 -0.03 0.09 0.03 10 11 12 A A A Frequencies -- 307.7129 329.4993 367.4310 Red. masses -- 4.6947 3.3252 4.0564 Frc consts -- 0.2619 0.2127 0.3227 IR Inten -- 4.1500 2.2911 5.4776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.06 0.05 0.28 0.01 -0.08 -0.05 0.01 2 6 0.07 -0.04 0.23 0.05 -0.01 -0.06 -0.08 0.07 0.01 3 6 0.07 -0.04 0.22 -0.01 -0.01 -0.02 -0.05 0.05 0.00 4 6 0.08 -0.04 0.25 -0.02 0.05 -0.03 -0.07 0.10 0.01 5 6 0.02 -0.02 -0.00 0.02 0.08 -0.00 -0.01 0.18 0.02 6 6 -0.02 -0.00 -0.19 0.09 0.05 0.03 0.01 0.19 0.02 7 6 0.03 -0.03 0.06 0.07 -0.01 -0.03 0.01 0.14 0.02 8 1 -0.00 -0.01 -0.06 0.11 -0.02 -0.02 0.08 0.10 0.01 9 1 -0.08 0.04 -0.52 0.14 0.07 0.10 0.02 0.20 0.03 10 1 -0.00 -0.01 -0.17 0.03 0.13 0.03 -0.02 0.23 0.03 11 35 -0.00 0.01 -0.01 -0.01 -0.04 -0.00 -0.01 -0.05 -0.00 12 7 -0.01 -0.01 -0.10 -0.17 -0.14 0.10 0.03 0.04 -0.08 13 6 -0.04 -0.03 -0.11 -0.07 -0.07 0.03 0.03 -0.07 -0.09 14 6 0.05 -0.04 0.04 0.04 -0.01 -0.01 0.18 -0.12 0.15 15 1 0.05 0.00 0.08 0.03 0.12 0.05 0.18 -0.04 0.25 16 1 0.05 0.05 0.12 0.07 -0.07 -0.07 0.17 0.09 0.34 17 1 0.11 -0.15 0.06 0.12 0.01 -0.07 0.32 -0.40 0.19 18 8 -0.15 0.08 -0.12 -0.02 -0.00 -0.02 0.04 -0.13 -0.07 19 1 -0.18 0.03 -0.06 -0.25 -0.18 0.17 0.05 0.10 -0.14 20 1 -0.16 0.11 -0.17 -0.18 0.36 0.15 0.02 -0.08 -0.03 21 1 0.26 0.18 -0.21 0.10 0.33 0.01 -0.13 -0.07 0.03 22 1 -0.16 0.10 -0.12 0.25 0.45 -0.04 -0.13 -0.12 0.04 13 14 15 A A A Frequencies -- 467.8286 488.7990 520.0250 Red. masses -- 1.4261 2.5949 4.7320 Frc consts -- 0.1839 0.3653 0.7540 IR Inten -- 98.5497 61.9144 15.3549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.01 -0.14 0.03 0.03 -0.16 -0.02 0.04 2 6 -0.03 -0.08 -0.00 -0.08 -0.12 0.02 -0.09 0.03 0.07 3 6 -0.05 -0.05 -0.01 -0.05 -0.10 -0.07 0.09 -0.07 0.17 4 6 -0.05 -0.00 0.03 -0.04 -0.00 0.03 0.08 -0.01 -0.14 5 6 -0.01 0.04 0.01 0.04 0.07 0.04 0.14 0.03 -0.11 6 6 0.04 0.02 -0.02 0.05 0.08 -0.06 0.04 0.07 0.17 7 6 0.03 -0.05 0.00 0.04 -0.06 0.02 -0.03 0.13 -0.13 8 1 0.09 -0.09 0.01 0.17 -0.13 0.01 0.00 0.11 -0.36 9 1 0.08 0.06 -0.06 0.09 0.12 -0.15 -0.02 -0.01 0.39 10 1 -0.01 0.09 0.01 0.04 0.12 0.07 0.14 -0.02 -0.14 11 35 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 12 7 -0.00 -0.04 0.03 0.13 0.03 -0.12 0.07 -0.08 0.06 13 6 0.06 0.04 -0.02 0.04 0.02 0.06 0.07 -0.07 0.02 14 6 -0.03 -0.00 -0.01 -0.03 0.02 -0.03 0.02 -0.13 -0.10 15 1 -0.01 -0.17 -0.07 -0.03 -0.02 -0.08 0.02 -0.23 -0.21 16 1 -0.09 0.05 0.04 -0.03 -0.07 -0.11 0.01 -0.26 -0.22 17 1 -0.14 -0.01 0.05 -0.09 0.15 -0.05 -0.13 0.07 -0.11 18 8 0.00 0.02 0.02 0.01 -0.00 0.07 -0.14 0.18 -0.03 19 1 0.63 0.34 -0.54 -0.39 -0.44 0.47 0.03 0.01 0.00 20 1 -0.17 0.07 0.04 -0.30 0.07 0.07 -0.09 -0.05 0.02 21 1 -0.02 0.09 0.01 -0.08 0.10 0.02 -0.16 -0.07 0.01 22 1 0.03 0.09 -0.00 -0.06 0.10 0.01 -0.24 -0.06 0.03 16 17 18 A A A Frequencies -- 525.4034 548.4955 586.4467 Red. masses -- 3.7261 3.8155 4.5634 Frc consts -- 0.6060 0.6763 0.9247 IR Inten -- 0.3516 5.7386 17.9332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.06 0.02 -0.00 -0.22 0.01 0.05 2 6 -0.08 0.05 -0.30 0.04 -0.09 -0.03 -0.10 0.01 0.02 3 6 0.02 -0.01 0.02 -0.04 -0.02 0.22 -0.01 -0.01 0.04 4 6 0.08 -0.04 0.31 -0.11 0.01 0.01 0.07 -0.16 -0.02 5 6 0.00 0.02 -0.15 -0.13 0.03 -0.12 0.22 -0.11 -0.08 6 6 0.00 0.01 0.04 0.07 -0.09 0.18 0.15 -0.07 -0.00 7 6 0.01 0.02 0.10 0.01 -0.12 -0.17 0.09 0.09 -0.03 8 1 0.07 -0.01 0.37 -0.03 -0.09 -0.36 0.12 0.06 -0.09 9 1 -0.02 -0.01 0.07 0.22 -0.05 0.38 0.01 -0.18 0.04 10 1 -0.06 0.05 -0.51 -0.17 0.13 -0.30 0.22 -0.05 -0.12 11 35 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 12 7 0.02 -0.02 0.01 0.05 0.14 -0.05 -0.10 0.04 -0.00 13 6 0.01 -0.02 0.01 0.04 0.07 -0.09 -0.16 0.02 -0.03 14 6 0.01 -0.03 -0.02 -0.00 0.04 0.04 -0.07 0.17 0.09 15 1 0.00 -0.04 -0.05 0.02 -0.08 0.07 -0.08 0.42 0.25 16 1 0.01 -0.07 -0.06 -0.09 0.21 0.19 0.02 0.26 0.18 17 1 -0.02 0.02 -0.03 0.00 -0.10 0.10 0.15 -0.03 0.06 18 8 -0.03 0.04 -0.00 -0.02 -0.07 -0.01 0.10 -0.12 -0.05 19 1 -0.03 -0.03 0.04 -0.23 0.03 0.15 0.01 0.16 -0.14 20 1 0.13 -0.03 0.16 -0.08 0.07 0.08 -0.24 0.02 0.06 21 1 -0.37 -0.10 0.23 0.06 0.08 0.03 -0.22 0.02 0.06 22 1 0.26 -0.01 0.10 0.21 0.11 -0.01 -0.18 0.03 0.05 19 20 21 A A A Frequencies -- 634.8393 686.9628 745.3068 Red. masses -- 2.7419 5.0722 3.5358 Frc consts -- 0.6511 1.4103 1.1572 IR Inten -- 1.7899 24.8665 10.8509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 0.06 -0.02 0.00 -0.01 -0.01 -0.03 2 6 -0.01 0.04 -0.02 0.03 -0.06 0.10 -0.02 -0.05 -0.16 3 6 0.00 0.01 -0.02 0.14 -0.11 -0.10 0.12 -0.06 0.25 4 6 0.03 -0.03 -0.03 0.18 0.10 0.10 0.06 0.08 -0.17 5 6 0.06 -0.04 0.01 0.03 0.10 -0.08 0.04 0.03 0.06 6 6 0.00 -0.00 -0.04 -0.15 0.18 0.16 -0.09 0.10 -0.12 7 6 0.01 0.05 0.03 -0.15 -0.05 -0.06 -0.04 -0.11 0.08 8 1 0.01 0.05 0.10 -0.10 -0.07 -0.32 0.10 -0.19 0.45 9 1 -0.06 -0.04 -0.04 -0.14 0.21 0.10 0.03 0.10 0.20 10 1 0.08 -0.06 0.08 0.00 -0.13 -0.36 0.13 -0.16 0.51 11 35 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 12 7 -0.11 -0.06 0.07 -0.02 -0.18 -0.10 0.04 0.02 0.03 13 6 0.21 0.16 -0.16 -0.00 0.05 -0.02 -0.03 -0.02 -0.04 14 6 0.02 0.02 -0.01 -0.11 0.20 0.05 -0.05 0.08 0.02 15 1 0.08 -0.52 -0.07 -0.10 0.16 0.06 -0.05 0.15 0.08 16 1 -0.31 0.32 0.25 -0.14 0.25 0.09 -0.03 0.13 0.07 17 1 -0.19 -0.10 0.16 -0.11 0.18 0.07 0.01 0.02 0.02 18 8 -0.09 -0.08 0.06 0.06 -0.08 0.03 -0.01 -0.02 -0.05 19 1 -0.29 -0.21 0.27 0.12 -0.18 -0.17 -0.03 0.13 -0.02 20 1 0.03 -0.01 0.00 0.06 -0.03 -0.06 0.01 0.00 0.07 21 1 -0.03 -0.02 0.00 0.16 -0.03 -0.08 -0.19 -0.02 0.10 22 1 -0.03 -0.01 0.00 -0.07 -0.04 -0.03 0.20 0.01 0.02 22 23 24 A A A Frequencies -- 785.5452 826.4319 875.4245 Red. masses -- 1.3777 5.6939 4.4101 Frc consts -- 0.5009 2.2913 1.9913 IR Inten -- 65.5138 41.5918 19.1671 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.25 0.02 -0.06 0.13 -0.05 -0.01 2 6 0.01 -0.00 0.06 -0.09 0.03 -0.02 -0.05 -0.13 0.01 3 6 -0.02 0.00 -0.03 -0.15 -0.18 0.16 -0.10 0.01 -0.08 4 6 0.00 -0.02 0.09 -0.23 -0.26 -0.05 0.00 -0.14 0.02 5 6 -0.02 0.01 -0.09 0.06 -0.02 0.01 0.24 -0.01 -0.04 6 6 -0.01 0.00 -0.06 -0.06 0.09 0.00 -0.11 0.18 0.06 7 6 -0.01 0.02 -0.08 0.01 0.26 0.06 -0.11 -0.10 -0.01 8 1 0.08 -0.03 0.44 0.01 0.26 0.04 0.10 -0.21 0.03 9 1 0.11 -0.09 0.68 -0.32 -0.08 0.03 -0.23 0.12 0.02 10 1 0.08 -0.05 0.48 0.05 0.14 0.05 0.24 -0.15 -0.16 11 35 0.00 0.00 -0.00 0.01 0.02 0.00 0.00 0.00 -0.00 12 7 -0.00 -0.01 -0.01 0.05 -0.14 -0.14 -0.04 0.21 0.13 13 6 0.00 0.00 0.01 0.02 -0.02 0.02 -0.06 0.05 -0.01 14 6 0.00 -0.00 -0.00 -0.04 0.08 0.03 0.04 -0.12 -0.06 15 1 0.00 -0.01 -0.01 -0.05 0.04 -0.04 0.05 -0.02 0.07 16 1 0.00 -0.01 -0.01 -0.04 0.00 -0.04 0.07 -0.01 0.05 17 1 -0.01 0.01 -0.00 -0.12 0.19 0.03 0.20 -0.32 -0.06 18 8 0.00 0.00 0.01 0.03 -0.01 0.02 -0.02 0.02 -0.01 19 1 0.01 -0.02 -0.01 0.11 -0.20 -0.12 -0.04 0.19 0.15 20 1 -0.03 -0.00 -0.07 0.26 0.03 -0.02 -0.19 0.04 0.01 21 1 0.14 0.02 -0.07 0.20 0.05 -0.01 0.32 0.14 -0.07 22 1 -0.12 -0.00 -0.02 0.37 0.06 -0.05 0.25 0.14 -0.10 25 26 27 A A A Frequencies -- 914.8865 970.0617 993.5114 Red. masses -- 1.3424 4.6470 1.3587 Frc consts -- 0.6620 2.5765 0.7902 IR Inten -- 0.1355 7.7998 1.0437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.03 0.01 0.00 0.02 -0.00 -0.00 -0.01 2 6 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.01 3 6 -0.01 0.00 -0.01 0.01 -0.03 -0.13 -0.00 -0.00 -0.03 4 6 0.01 -0.01 0.03 -0.06 -0.06 0.04 -0.00 -0.01 0.00 5 6 -0.01 0.01 -0.12 -0.08 0.01 -0.03 0.01 -0.01 0.07 6 6 -0.00 0.00 0.01 0.02 0.00 0.05 -0.02 0.02 -0.12 7 6 0.02 -0.02 0.11 0.02 0.05 -0.01 0.02 -0.00 0.08 8 1 -0.12 0.06 -0.66 0.04 0.04 0.02 -0.08 0.06 -0.48 9 1 -0.02 0.01 -0.05 -0.01 0.06 -0.27 0.12 -0.08 0.72 10 1 0.13 -0.09 0.66 -0.05 0.08 0.22 -0.08 0.06 -0.41 11 35 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 7 -0.01 0.01 -0.00 0.23 -0.01 0.28 0.02 0.00 0.03 13 6 -0.00 0.01 0.00 0.08 -0.15 -0.08 0.01 -0.01 -0.01 14 6 0.01 -0.01 -0.00 -0.12 0.14 0.01 -0.01 0.01 -0.01 15 1 0.01 -0.01 -0.00 -0.12 0.37 0.21 -0.01 0.05 0.03 16 1 0.01 -0.01 -0.00 -0.04 0.31 0.17 0.00 0.04 0.03 17 1 0.01 -0.02 -0.00 0.08 -0.04 -0.01 0.03 -0.04 -0.01 18 8 0.00 0.00 0.01 -0.12 -0.03 -0.19 -0.01 -0.00 -0.01 19 1 -0.00 0.01 -0.01 0.20 -0.12 0.38 0.03 -0.02 0.05 20 1 0.04 0.01 0.07 -0.03 -0.00 -0.07 0.01 0.00 0.03 21 1 -0.13 -0.01 0.07 0.14 0.01 -0.06 -0.05 0.00 0.03 22 1 0.13 -0.00 0.02 -0.10 0.01 -0.02 0.06 -0.00 0.01 28 29 30 A A A Frequencies -- 1015.4388 1025.3211 1055.8141 Red. masses -- 1.5909 1.6505 1.7311 Frc consts -- 0.9665 1.0223 1.1369 IR Inten -- 12.6185 19.7823 13.8885 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.14 0.02 0.00 -0.00 0.01 0.00 -0.00 0.01 2 6 0.00 0.05 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 3 6 -0.03 -0.02 0.01 -0.02 0.05 -0.02 0.00 0.00 0.01 4 6 -0.04 -0.07 -0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 5 6 0.06 0.04 -0.00 0.04 0.00 -0.00 0.00 0.00 -0.00 6 6 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 7 6 -0.04 -0.12 -0.00 -0.02 -0.04 0.01 -0.00 -0.01 0.00 8 1 -0.03 -0.14 -0.03 -0.03 -0.04 -0.05 -0.01 -0.00 -0.00 9 1 0.13 0.07 -0.01 0.01 0.01 0.03 0.00 0.00 -0.01 10 1 0.05 0.17 0.01 0.04 0.02 -0.02 0.01 0.01 0.00 11 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 7 0.00 -0.00 0.00 -0.03 0.04 0.01 -0.03 -0.01 0.00 13 6 -0.01 0.00 0.00 0.04 -0.08 -0.00 0.13 0.10 -0.09 14 6 -0.00 -0.00 -0.01 0.07 0.06 0.14 -0.11 -0.09 0.09 15 1 0.00 0.01 0.02 0.02 -0.19 -0.29 -0.21 0.59 0.02 16 1 -0.00 0.03 0.02 -0.06 -0.32 -0.23 0.43 -0.42 -0.19 17 1 0.03 -0.06 -0.01 -0.39 0.66 0.13 0.25 0.17 -0.22 18 8 0.00 0.00 0.01 -0.02 -0.04 -0.07 -0.02 -0.02 0.02 19 1 0.03 -0.03 0.01 -0.13 0.17 -0.04 0.01 -0.01 -0.02 20 1 0.65 -0.07 -0.19 -0.02 0.00 -0.02 -0.00 -0.00 -0.01 21 1 -0.18 -0.29 -0.04 0.05 0.01 -0.02 0.02 0.00 -0.01 22 1 -0.44 -0.27 0.14 -0.03 0.01 -0.01 -0.02 0.00 -0.01 31 32 33 A A A Frequencies -- 1063.8277 1104.5155 1154.3768 Red. masses -- 1.5665 2.0251 2.3593 Frc consts -- 1.0445 1.4556 1.8524 IR Inten -- 7.7176 16.0232 25.5961 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.15 0.03 -0.05 -0.01 0.06 0.07 -0.01 2 6 -0.03 0.02 -0.14 -0.03 0.02 0.01 -0.12 -0.08 0.02 3 6 0.01 -0.01 0.03 -0.02 0.01 0.01 -0.08 -0.12 -0.01 4 6 0.01 0.01 -0.00 -0.02 0.09 0.01 0.07 0.20 0.01 5 6 -0.01 0.00 -0.00 0.14 0.10 -0.01 0.02 0.01 -0.00 6 6 0.00 -0.01 -0.01 0.06 -0.14 -0.03 -0.02 -0.10 -0.01 7 6 0.01 0.00 0.05 -0.14 -0.04 0.02 0.07 0.06 -0.01 8 1 -0.04 0.03 -0.20 -0.58 0.17 0.13 0.37 -0.09 -0.08 9 1 -0.01 -0.01 -0.00 -0.07 -0.24 -0.01 -0.58 -0.47 0.04 10 1 0.00 -0.01 0.03 0.13 0.60 0.05 0.03 -0.10 -0.02 11 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 7 -0.00 -0.00 -0.02 0.02 -0.03 -0.01 0.00 0.06 0.03 13 6 -0.01 0.01 0.01 0.01 -0.02 0.00 -0.00 0.01 0.00 14 6 0.00 -0.00 -0.01 -0.02 0.01 -0.01 0.01 -0.01 0.02 15 1 0.01 -0.02 0.01 -0.01 0.03 0.04 -0.00 -0.00 -0.03 16 1 -0.01 0.02 0.01 -0.00 0.06 0.03 0.01 -0.05 -0.03 17 1 0.01 -0.04 0.00 0.02 -0.05 -0.01 -0.02 0.05 0.00 18 8 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 19 1 -0.01 0.01 -0.03 0.04 -0.05 0.01 0.03 0.03 0.04 20 1 -0.22 -0.02 -0.28 -0.15 0.01 0.05 0.34 -0.01 -0.09 21 1 0.62 0.03 -0.28 0.07 0.08 0.01 -0.00 -0.11 -0.04 22 1 -0.54 0.08 -0.10 0.15 0.07 -0.05 -0.04 -0.08 0.06 34 35 36 A A A Frequencies -- 1196.7105 1238.7091 1263.3020 Red. masses -- 1.5106 2.8865 2.0203 Frc consts -- 1.2746 2.6095 1.8997 IR Inten -- 14.2061 13.9297 102.3739 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.01 0.01 -0.00 -0.00 -0.05 0.01 0.01 2 6 -0.12 -0.02 0.02 -0.05 -0.02 0.01 0.15 -0.00 -0.03 3 6 -0.04 -0.07 -0.01 0.17 -0.18 -0.05 -0.07 -0.02 0.03 4 6 0.03 0.06 0.00 0.09 -0.12 -0.03 -0.03 0.03 0.01 5 6 -0.01 -0.04 -0.00 -0.12 0.04 0.03 0.04 0.03 -0.00 6 6 0.09 -0.01 -0.02 0.00 -0.01 -0.00 -0.03 0.01 0.01 7 6 -0.05 0.04 0.01 -0.02 0.06 0.01 0.04 -0.00 -0.01 8 1 -0.34 0.18 0.08 -0.06 0.09 0.02 -0.35 0.21 0.09 9 1 0.63 0.34 -0.07 0.10 0.06 -0.01 -0.15 -0.06 0.02 10 1 0.02 -0.50 -0.07 -0.17 0.79 0.13 0.06 -0.35 -0.05 11 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 7 -0.00 0.02 0.01 -0.03 0.08 0.06 0.07 -0.02 0.04 13 6 -0.01 0.01 0.00 -0.13 0.14 -0.03 -0.13 0.13 -0.03 14 6 0.01 -0.01 0.01 0.06 -0.04 0.04 0.04 -0.02 0.04 15 1 0.00 -0.01 -0.02 0.03 -0.13 -0.18 0.01 -0.13 -0.21 16 1 0.00 -0.03 -0.02 -0.03 -0.21 -0.13 -0.05 -0.21 -0.15 17 1 -0.01 0.02 0.00 -0.01 0.05 0.02 0.02 0.01 0.02 18 8 -0.00 -0.01 -0.01 0.01 -0.03 -0.02 -0.00 -0.04 -0.05 19 1 0.02 0.00 0.02 0.04 0.02 0.08 0.43 -0.44 0.19 20 1 0.14 -0.01 -0.03 0.06 -0.02 -0.02 -0.09 0.01 0.01 21 1 0.06 -0.01 -0.03 0.04 -0.00 -0.02 -0.09 -0.04 0.02 22 1 0.06 -0.01 0.00 0.05 0.01 -0.00 -0.12 -0.04 0.03 37 38 39 A A A Frequencies -- 1284.2525 1301.8708 1397.8488 Red. masses -- 2.5867 4.4136 1.2225 Frc consts -- 2.5136 4.4073 1.4074 IR Inten -- 59.9813 115.3795 45.7133 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 -0.02 0.04 0.02 -0.00 0.01 -0.00 -0.00 2 6 -0.14 0.20 0.05 -0.11 -0.14 0.00 -0.00 0.00 0.00 3 6 -0.11 0.08 0.04 0.18 0.22 0.02 -0.00 0.00 0.00 4 6 0.12 -0.04 -0.03 -0.18 0.10 0.04 -0.00 0.00 0.00 5 6 -0.01 0.06 0.01 0.03 -0.19 -0.03 0.00 -0.00 -0.00 6 6 -0.05 -0.07 -0.00 0.16 0.06 -0.02 0.00 -0.00 -0.00 7 6 0.03 -0.09 -0.02 -0.18 0.05 0.04 -0.00 0.00 0.00 8 1 0.52 -0.36 -0.13 0.52 -0.32 -0.15 0.01 -0.00 -0.00 9 1 0.27 0.13 -0.04 -0.06 -0.09 0.01 0.00 -0.00 -0.00 10 1 -0.01 0.06 0.01 0.02 0.14 0.02 0.00 -0.00 0.00 11 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 7 0.05 -0.07 0.00 0.06 -0.10 0.01 0.01 -0.01 0.00 13 6 -0.06 0.05 -0.02 -0.11 0.11 -0.04 -0.02 0.02 -0.01 14 6 0.01 0.00 0.02 0.02 -0.00 0.02 0.08 -0.11 -0.02 15 1 -0.00 -0.06 -0.10 0.00 -0.11 -0.16 -0.07 0.63 -0.10 16 1 -0.04 -0.09 -0.07 -0.05 -0.14 -0.12 -0.52 0.26 0.25 17 1 0.02 -0.02 0.01 0.05 -0.04 0.01 -0.29 0.29 0.00 18 8 -0.00 -0.02 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.01 19 1 0.28 -0.33 0.10 0.23 -0.30 0.09 0.01 -0.02 0.01 20 1 -0.08 -0.01 0.03 0.15 -0.02 -0.07 -0.02 0.01 -0.01 21 1 0.10 0.19 0.06 0.04 -0.07 -0.04 -0.02 -0.01 0.02 22 1 0.17 0.16 -0.12 0.01 -0.02 0.01 -0.02 0.00 -0.01 40 41 42 A A A Frequencies -- 1408.7965 1455.5133 1463.9933 Red. masses -- 1.2376 1.9312 1.0636 Frc consts -- 1.4472 2.4105 1.3432 IR Inten -- 2.1337 19.9555 29.7180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 0.02 0.00 0.06 0.00 -0.00 -0.01 -0.01 2 6 0.02 0.01 -0.01 0.02 -0.11 -0.02 0.01 0.01 -0.00 3 6 0.00 0.00 0.00 -0.12 0.08 0.04 0.01 -0.02 0.00 4 6 -0.01 -0.00 0.00 0.13 0.03 -0.02 -0.01 0.01 0.00 5 6 0.01 0.01 -0.00 0.00 -0.12 -0.01 0.00 -0.00 -0.00 6 6 -0.01 -0.00 0.00 -0.07 0.02 0.02 0.00 -0.00 -0.00 7 6 0.00 -0.01 -0.00 0.03 0.05 0.00 -0.01 0.00 0.00 8 1 -0.01 -0.01 0.00 -0.05 0.10 0.02 0.04 -0.02 -0.01 9 1 -0.01 -0.01 -0.00 0.22 0.23 -0.01 0.01 0.00 -0.00 10 1 0.01 -0.03 -0.00 -0.03 0.55 0.07 0.01 -0.01 -0.00 11 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 7 0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.00 13 6 0.00 0.00 0.00 0.03 -0.03 0.01 0.02 0.02 -0.00 14 6 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.03 0.02 -0.04 15 1 -0.00 0.03 -0.01 0.01 0.03 0.09 0.09 0.22 0.51 16 1 -0.03 0.01 0.01 0.02 0.00 -0.01 -0.00 -0.28 -0.30 17 1 -0.01 0.01 0.00 -0.07 0.00 0.03 -0.50 -0.28 0.38 18 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 19 1 0.02 -0.02 0.00 0.22 -0.24 0.06 0.05 -0.06 0.02 20 1 0.49 -0.15 0.03 -0.17 0.08 -0.04 0.03 0.01 0.11 21 1 0.50 0.11 -0.37 0.03 -0.38 -0.21 0.02 0.11 0.03 22 1 0.53 0.05 0.17 0.12 -0.26 0.23 -0.07 -0.03 -0.01 43 44 45 A A A Frequencies -- 1468.8286 1478.2608 1485.7146 Red. masses -- 1.1085 1.2157 1.6773 Frc consts -- 1.4091 1.5652 2.1814 IR Inten -- 72.6653 67.8697 94.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.05 -0.01 -0.02 0.02 0.03 0.03 -0.02 2 6 0.02 0.02 -0.02 0.05 0.02 -0.00 -0.10 -0.03 0.01 3 6 -0.00 -0.03 0.00 0.01 -0.05 0.00 0.01 0.09 0.00 4 6 -0.01 0.02 0.00 -0.03 0.03 0.01 0.05 -0.07 -0.02 5 6 0.01 -0.03 -0.01 0.02 -0.03 -0.01 -0.05 0.07 0.02 6 6 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.06 0.04 -0.01 7 6 -0.02 0.01 0.01 -0.03 0.02 0.01 0.05 -0.05 -0.01 8 1 0.11 -0.05 -0.02 0.15 -0.07 -0.03 -0.28 0.11 0.06 9 1 0.07 0.05 -0.01 0.11 0.07 -0.01 -0.28 -0.18 0.03 10 1 0.01 0.06 0.01 0.02 0.05 0.00 -0.05 -0.18 -0.01 11 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 7 -0.02 0.02 -0.00 -0.02 0.03 -0.00 0.04 -0.06 0.01 13 6 0.01 -0.00 0.02 -0.01 0.02 0.02 -0.05 0.05 -0.03 14 6 -0.01 -0.01 0.00 -0.01 -0.05 -0.04 -0.00 -0.04 -0.03 15 1 -0.01 -0.05 -0.06 0.10 -0.17 0.36 0.09 -0.13 0.33 16 1 0.05 0.10 0.10 0.45 0.22 0.26 0.36 0.10 0.13 17 1 0.08 0.11 -0.09 -0.21 0.45 -0.13 -0.24 0.31 -0.04 18 8 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.00 19 1 0.09 -0.07 0.02 0.17 -0.15 0.05 -0.12 0.09 -0.02 20 1 0.05 0.09 0.67 0.05 -0.06 -0.20 -0.11 0.09 0.20 21 1 0.20 0.38 0.00 -0.10 0.02 0.09 0.13 -0.12 -0.16 22 1 -0.31 -0.38 0.12 0.03 0.22 -0.13 0.04 -0.30 0.19 46 47 48 A A A Frequencies -- 1497.8491 1519.8807 1596.8084 Red. masses -- 1.3612 1.9820 5.1039 Frc consts -- 1.7993 2.6976 7.6676 IR Inten -- 43.7644 337.0901 38.7206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.02 0.00 0.00 0.01 0.02 0.00 2 6 -0.04 -0.07 0.00 -0.05 0.04 0.01 -0.06 -0.27 -0.02 3 6 -0.04 0.07 0.02 0.07 -0.01 0.02 0.15 0.19 0.01 4 6 0.07 -0.01 -0.01 0.01 -0.05 -0.01 -0.04 -0.11 -0.01 5 6 -0.03 -0.05 -0.00 -0.05 0.03 0.01 0.07 0.29 0.02 6 6 0.02 0.07 0.01 0.10 0.05 -0.01 -0.21 -0.24 0.01 7 6 0.06 -0.03 -0.01 -0.02 -0.05 -0.00 0.05 0.14 0.01 8 1 -0.29 0.14 0.07 -0.11 -0.02 0.02 0.15 0.11 -0.01 9 1 -0.15 -0.03 0.02 -0.27 -0.19 0.02 0.41 0.15 -0.06 10 1 -0.05 0.17 0.03 -0.05 -0.17 -0.01 0.11 -0.33 -0.06 11 35 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 7 -0.00 -0.01 -0.01 -0.13 0.10 -0.05 -0.06 0.03 -0.02 13 6 0.01 -0.01 0.01 0.09 -0.07 0.08 0.03 -0.04 0.01 14 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 15 1 -0.00 0.00 -0.00 -0.03 0.06 -0.08 -0.00 0.01 0.00 16 1 -0.00 0.02 0.01 -0.10 0.05 0.03 -0.01 0.03 0.02 17 1 0.01 0.01 -0.01 0.07 -0.04 -0.02 -0.00 0.01 -0.00 18 8 -0.00 0.00 -0.00 -0.02 -0.01 -0.04 -0.00 0.00 -0.00 19 1 0.07 -0.09 0.02 0.58 -0.56 0.14 0.27 -0.29 0.07 20 1 0.47 -0.14 -0.01 -0.14 0.03 -0.05 0.23 -0.03 0.01 21 1 -0.06 0.48 0.27 0.01 -0.15 -0.06 -0.04 0.12 0.08 22 1 -0.24 0.33 -0.29 0.11 -0.04 0.05 -0.17 0.03 -0.05 49 50 51 A A A Frequencies -- 1624.9010 1693.1644 3036.2917 Red. masses -- 6.1174 7.1479 1.0358 Frc consts -- 9.5164 12.0734 5.6260 IR Inten -- 10.6667 428.2964 30.5077 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.01 0.00 0.01 0.00 0.05 -0.01 -0.01 2 6 -0.22 0.12 0.06 0.02 -0.03 -0.01 0.00 0.00 -0.00 3 6 0.22 -0.01 -0.03 -0.04 0.05 0.01 -0.00 -0.00 -0.00 4 6 -0.24 0.14 0.06 0.03 -0.03 -0.01 0.00 0.00 -0.00 5 6 0.12 -0.17 -0.04 -0.01 0.03 0.00 0.00 -0.00 -0.00 6 6 -0.24 0.01 0.04 0.01 -0.01 -0.00 0.00 -0.00 -0.00 7 6 0.35 -0.15 -0.08 -0.03 0.02 0.01 -0.00 -0.00 0.00 8 1 -0.47 0.27 0.13 0.05 -0.02 -0.01 0.01 0.01 -0.00 9 1 0.11 0.27 0.01 0.00 -0.02 -0.00 0.00 0.00 -0.00 10 1 0.12 0.28 0.02 -0.01 -0.04 -0.00 -0.00 -0.00 0.00 11 35 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 7 -0.02 0.00 -0.01 0.03 -0.09 -0.04 -0.00 0.00 0.00 13 6 0.01 0.04 0.06 0.15 0.30 0.50 0.00 -0.00 -0.00 14 6 0.00 -0.01 -0.01 -0.01 -0.03 -0.04 0.00 0.00 -0.00 15 1 0.00 0.00 -0.00 -0.03 0.09 -0.07 -0.00 -0.00 0.00 16 1 -0.01 0.01 0.01 -0.11 0.06 0.05 0.00 0.00 -0.00 17 1 0.01 -0.01 -0.01 0.16 -0.21 -0.05 0.00 0.00 0.00 18 8 -0.01 -0.02 -0.03 -0.10 -0.16 -0.30 -0.00 -0.00 0.00 19 1 0.05 -0.05 -0.00 -0.39 0.42 -0.21 -0.00 0.00 0.00 20 1 -0.11 0.04 0.02 -0.02 -0.00 -0.06 -0.11 -0.46 0.07 21 1 0.06 -0.08 -0.07 -0.06 -0.06 0.02 -0.33 0.21 -0.47 22 1 0.11 -0.07 0.06 -0.00 0.02 -0.01 -0.14 0.33 0.52 52 53 54 A A A Frequencies -- 3047.6366 3088.3275 3111.5020 Red. masses -- 1.0353 1.1002 1.1002 Frc consts -- 5.6657 6.1825 6.2760 IR Inten -- 5.7982 11.5565 7.9236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.02 -0.01 -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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 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 -0.03 0.04 0.01 -0.00 -0.00 0.00 -0.07 -0.05 0.03 15 1 0.63 0.11 -0.13 0.00 0.00 -0.00 0.71 0.11 -0.14 16 1 -0.04 -0.36 0.40 0.00 0.00 -0.00 0.02 0.40 -0.44 17 1 -0.25 -0.19 -0.44 0.00 0.00 0.00 0.13 0.10 0.26 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 -0.00 -0.00 -0.02 0.00 0.00 -0.00 21 1 0.00 -0.00 0.00 0.40 -0.26 0.53 -0.00 0.00 -0.00 22 1 -0.00 0.00 0.00 -0.17 0.37 0.56 0.00 -0.00 -0.00 55 56 57 A A A Frequencies -- 3113.1813 3128.0152 3171.4703 Red. masses -- 1.1021 1.1045 1.0878 Frc consts -- 6.2936 6.3671 6.4464 IR Inten -- 23.2916 19.3142 7.8954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.01 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 0.01 -0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.04 0.01 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.06 -0.00 8 1 -0.02 -0.03 0.00 -0.00 -0.00 0.00 0.38 0.74 0.01 9 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.28 -0.45 -0.10 10 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.11 -0.01 0.02 11 35 -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 0.00 0.00 -0.00 -0.04 0.01 -0.09 0.00 0.00 0.00 15 1 -0.00 -0.00 0.00 0.14 0.03 -0.05 -0.00 -0.00 0.00 16 1 -0.00 -0.00 0.00 -0.04 -0.41 0.43 0.00 -0.00 0.00 17 1 -0.00 -0.00 -0.00 0.35 0.28 0.64 -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 -0.01 -0.00 0.00 -0.00 -0.00 20 1 0.21 0.84 -0.14 -0.00 -0.00 0.00 0.01 0.03 -0.01 21 1 -0.18 0.10 -0.25 0.00 0.00 0.00 -0.00 0.00 -0.00 22 1 -0.08 0.16 0.28 0.00 -0.00 -0.00 -0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3186.1327 3205.0221 3599.1161 Red. masses -- 1.0927 1.0945 1.0766 Frc consts -- 6.5353 6.6240 8.2170 IR Inten -- 17.5899 3.8657 73.6997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.03 0.00 0.00 -0.08 -0.01 0.01 0.00 -0.00 -0.00 6 6 0.04 -0.06 -0.01 -0.01 0.03 0.01 -0.00 0.00 0.00 7 6 -0.02 -0.04 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 8 1 0.25 0.48 0.01 -0.04 -0.08 -0.00 0.00 0.00 0.00 9 1 -0.41 0.64 0.15 0.17 -0.27 -0.06 0.00 -0.00 -0.00 10 1 0.31 0.02 -0.05 0.92 0.06 -0.15 -0.00 -0.00 0.00 11 35 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.04 -0.05 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 -0.00 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 0.34 0.57 0.75 20 1 0.00 0.02 -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 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 35 and mass 78.91834 Atom 12 has atomic number 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 -- 2319.662991 2859.644329 4844.528944 X 0.970747 -0.239538 -0.016482 Y 0.239650 0.970845 0.005184 Z 0.014760 -0.008983 0.999851 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03734 0.03029 0.01788 Rotational constants (GHZ): 0.77802 0.63111 0.37253 Zero-point vibrational energy 450316.0 (Joules/Mol) 107.62811 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.33 86.14 107.60 119.62 187.52 (Kelvin) 216.03 278.09 309.13 398.17 442.73 474.08 528.65 673.10 703.27 748.20 755.94 789.16 843.77 913.39 988.39 1072.33 1130.22 1189.05 1259.54 1316.32 1395.70 1429.44 1460.99 1475.21 1519.08 1530.61 1589.15 1660.89 1721.80 1782.23 1817.61 1847.75 1873.10 2011.19 2026.94 2094.16 2106.36 2113.32 2126.89 2137.61 2155.07 2186.77 2297.45 2337.87 2436.09 4368.55 4384.87 4443.41 4476.76 4479.17 4500.52 4563.04 4584.13 4611.31 5178.33 Zero-point correction= 0.171516 (Hartree/Particle) Thermal correction to Energy= 0.183827 Thermal correction to Enthalpy= 0.184771 Thermal correction to Gibbs Free Energy= 0.131268 Sum of electronic and zero-point Energies= -3053.103781 Sum of electronic and thermal Energies= -3053.091470 Sum of electronic and thermal Enthalpies= -3053.090526 Sum of electronic and thermal Free Energies= -3053.144029 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.353 44.340 112.607 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.162 Rotational 0.889 2.981 31.841 Vibrational 113.576 38.378 38.604 Vibration 1 0.595 1.979 4.948 Vibration 2 0.597 1.973 4.461 Vibration 3 0.599 1.966 4.023 Vibration 4 0.600 1.961 3.815 Vibration 5 0.612 1.923 2.941 Vibration 6 0.618 1.903 2.670 Vibration 7 0.635 1.849 2.196 Vibration 8 0.645 1.818 2.002 Vibration 9 0.678 1.716 1.554 Vibration 10 0.698 1.659 1.375 Vibration 11 0.712 1.617 1.263 Vibration 12 0.740 1.539 1.090 Vibration 13 0.825 1.321 0.744 Vibration 14 0.845 1.275 0.687 Vibration 15 0.875 1.206 0.610 Vibration 16 0.880 1.194 0.598 Vibration 17 0.904 1.143 0.547 Vibration 18 0.944 1.061 0.474 Q Log10(Q) Ln(Q) Total Bot 0.417665D-60 -60.379172 -139.028181 Total V=0 0.325677D+19 18.512787 42.627267 Vib (Bot) 0.153113D-74 -74.814989 -172.267878 Vib (Bot) 1 0.441879D+01 0.645304 1.485867 Vib (Bot) 2 0.344912D+01 0.537709 1.238120 Vib (Bot) 3 0.275601D+01 0.440281 1.013785 Vib (Bot) 4 0.247574D+01 0.393706 0.906541 Vib (Bot) 5 0.156404D+01 0.194247 0.447269 Vib (Bot) 6 0.135043D+01 0.130472 0.300423 Vib (Bot) 7 0.103424D+01 0.014622 0.033669 Vib (Bot) 8 0.922607D+00 -0.034983 -0.080551 Vib (Bot) 9 0.695911D+00 -0.157446 -0.362533 Vib (Bot) 10 0.615323D+00 -0.210897 -0.485608 Vib (Bot) 11 0.567235D+00 -0.246237 -0.566982 Vib (Bot) 12 0.496358D+00 -0.304205 -0.700458 Vib (Bot) 13 0.361205D+00 -0.442246 -1.018309 Vib (Bot) 14 0.339566D+00 -0.469076 -1.080088 Vib (Bot) 15 0.310389D+00 -0.508094 -1.169930 Vib (Bot) 16 0.305693D+00 -0.514714 -1.185172 Vib (Bot) 17 0.286527D+00 -0.542834 -1.249922 Vib (Bot) 18 0.258160D+00 -0.588112 -1.354177 Vib (V=0) 0.119390D+05 4.076970 9.387570 Vib (V=0) 1 0.494699D+01 0.694341 1.598780 Vib (V=0) 2 0.398518D+01 0.600447 1.382581 Vib (V=0) 3 0.330100D+01 0.518646 1.194226 Vib (V=0) 4 0.302573D+01 0.480830 1.107152 Vib (V=0) 5 0.214201D+01 0.330822 0.761746 Vib (V=0) 6 0.194002D+01 0.287807 0.662699 Vib (V=0) 7 0.164876D+01 0.217158 0.500026 Vib (V=0) 8 0.154938D+01 0.190159 0.437857 Vib (V=0) 9 0.135691D+01 0.132551 0.305209 Vib (V=0) 10 0.129286D+01 0.111551 0.256855 Vib (V=0) 11 0.125615D+01 0.099040 0.228048 Vib (V=0) 12 0.120454D+01 0.080820 0.186095 Vib (V=0) 13 0.111682D+01 0.047984 0.110487 Vib (V=0) 14 0.110440D+01 0.043128 0.099306 Vib (V=0) 15 0.108851D+01 0.036831 0.084808 Vib (V=0) 16 0.108604D+01 0.035848 0.082542 Vib (V=0) 17 0.107628D+01 0.031925 0.073510 Vib (V=0) 18 0.106271D+01 0.026416 0.060825 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.134424D+09 8.128477 18.716510 Rotational 0.202927D+07 6.307340 14.523187 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002785 0.000010424 0.000000790 2 6 -0.000001820 -0.000004751 -0.000001727 3 6 0.000001805 0.000003282 -0.000001543 4 6 0.000000347 0.000003147 0.000003713 5 6 -0.000000775 -0.000002022 -0.000001810 6 6 0.000003603 0.000004376 -0.000000676 7 6 -0.000004545 0.000003858 0.000003158 8 1 0.000000540 0.000004263 0.000000171 9 1 0.000000914 0.000002795 0.000000995 10 1 0.000001780 0.000000423 0.000000320 11 35 0.000000535 -0.000004130 -0.000003651 12 7 0.000008161 0.000004102 0.000009408 13 6 -0.000005635 -0.000011958 0.000008524 14 6 0.000004060 -0.000007594 0.000004466 15 1 -0.000000387 -0.000000408 -0.000003332 16 1 -0.000002027 -0.000001588 -0.000003260 17 1 -0.000002946 -0.000000596 -0.000004526 18 8 0.000001741 -0.000001225 -0.000004048 19 1 -0.000005623 -0.000006273 -0.000007770 20 1 -0.000002275 0.000001197 -0.000001542 21 1 0.000002959 0.000002438 0.000003101 22 1 -0.000003195 0.000000239 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011958 RMS 0.000004087 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014287 RMS 0.000003723 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 --- 0.00026 0.00107 0.00353 0.00813 0.01622 Eigenvalues --- 0.01653 0.01732 0.01955 0.02054 0.02342 Eigenvalues --- 0.02439 0.02635 0.02860 0.02912 0.04170 Eigenvalues --- 0.05252 0.05617 0.05653 0.05791 0.11015 Eigenvalues --- 0.11989 0.12106 0.12123 0.12399 0.12452 Eigenvalues --- 0.13814 0.13835 0.14309 0.14532 0.15160 Eigenvalues --- 0.17975 0.18778 0.19056 0.19441 0.21901 Eigenvalues --- 0.22194 0.22826 0.23094 0.23819 0.30580 Eigenvalues --- 0.32804 0.33190 0.33467 0.33693 0.34096 Eigenvalues --- 0.34435 0.34626 0.35238 0.35407 0.35826 Eigenvalues --- 0.36057 0.36307 0.42062 0.42761 0.44622 Eigenvalues --- 0.46099 0.46305 0.47619 0.50188 0.76803 Angle between quadratic step and forces= 75.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033153 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84363 -0.00000 0.00000 -0.00001 -0.00001 2.84362 R2 2.05934 0.00000 0.00000 0.00000 0.00000 2.05935 R3 2.06362 -0.00000 0.00000 -0.00001 -0.00001 2.06361 R4 2.06385 0.00000 0.00000 0.00001 0.00001 2.06386 R5 2.65781 -0.00000 0.00000 0.00000 0.00000 2.65781 R6 2.63685 0.00000 0.00000 0.00000 0.00000 2.63686 R7 2.64147 -0.00000 0.00000 -0.00001 -0.00001 2.64146 R8 2.68438 -0.00000 0.00000 0.00002 0.00002 2.68440 R9 2.61984 -0.00000 0.00000 0.00000 0.00000 2.61985 R10 3.63510 -0.00000 0.00000 -0.00003 -0.00003 3.63508 R11 2.62479 0.00000 0.00000 -0.00000 -0.00000 2.62478 R12 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R13 2.62489 0.00000 0.00000 0.00000 0.00000 2.62489 R14 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R15 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04745 R16 2.58200 -0.00001 0.00000 -0.00007 -0.00007 2.58193 R17 1.90839 -0.00000 0.00000 -0.00001 -0.00001 1.90838 R18 2.85699 0.00000 0.00000 -0.00000 -0.00000 2.85698 R19 2.31695 0.00000 0.00000 0.00002 0.00002 2.31697 R20 2.06319 0.00000 0.00000 0.00001 0.00001 2.06320 R21 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R22 2.05872 -0.00000 0.00000 -0.00001 -0.00001 2.05870 A1 1.92758 0.00000 0.00000 0.00003 0.00003 1.92761 A2 1.93739 -0.00000 0.00000 -0.00003 -0.00003 1.93735 A3 1.93974 0.00000 0.00000 0.00000 0.00000 1.93974 A4 1.89398 0.00000 0.00000 0.00003 0.00003 1.89401 A5 1.89357 -0.00000 0.00000 -0.00004 -0.00004 1.89353 A6 1.86974 0.00000 0.00000 0.00001 0.00001 1.86975 A7 2.11597 -0.00001 0.00000 -0.00004 -0.00004 2.11593 A8 2.09934 0.00001 0.00000 0.00004 0.00004 2.09938 A9 2.06772 0.00000 0.00000 0.00000 0.00000 2.06772 A10 2.07937 0.00000 0.00000 0.00002 0.00002 2.07939 A11 2.10373 -0.00001 0.00000 -0.00002 -0.00002 2.10371 A12 2.09943 0.00001 0.00000 0.00001 0.00001 2.09943 A13 2.12853 -0.00000 0.00000 -0.00002 -0.00002 2.12851 A14 2.09317 -0.00000 0.00000 -0.00002 -0.00002 2.09315 A15 2.06148 0.00001 0.00000 0.00004 0.00004 2.06152 A16 2.07182 0.00000 0.00000 0.00000 0.00000 2.07182 A17 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A18 2.11013 -0.00000 0.00000 -0.00000 -0.00000 2.11013 A19 2.09689 0.00000 0.00000 0.00002 0.00002 2.09690 A20 2.08739 -0.00000 0.00000 -0.00001 -0.00001 2.08738 A21 2.09886 -0.00000 0.00000 -0.00001 -0.00001 2.09885 A22 2.12168 -0.00000 0.00000 -0.00002 -0.00002 2.12166 A23 2.07403 0.00000 0.00000 0.00001 0.00001 2.07404 A24 2.08732 0.00000 0.00000 0.00002 0.00002 2.08733 A25 2.17371 -0.00001 0.00000 -0.00002 -0.00002 2.17369 A26 2.04210 0.00001 0.00000 0.00012 0.00012 2.04223 A27 2.04274 0.00001 0.00000 0.00012 0.00012 2.04287 A28 2.01475 0.00001 0.00000 0.00007 0.00007 2.01482 A29 2.14019 -0.00000 0.00000 -0.00001 -0.00001 2.14018 A30 2.12811 -0.00001 0.00000 -0.00006 -0.00006 2.12805 A31 1.89459 -0.00000 0.00000 -0.00002 -0.00002 1.89458 A32 1.89811 -0.00000 0.00000 -0.00004 -0.00004 1.89808 A33 1.98091 0.00000 0.00000 0.00004 0.00004 1.98095 A34 1.88044 -0.00000 0.00000 -0.00004 -0.00004 1.88040 A35 1.89849 -0.00000 0.00000 0.00001 0.00001 1.89850 A36 1.90875 0.00000 0.00000 0.00004 0.00004 1.90879 D1 2.91302 0.00000 0.00000 0.00058 0.00058 2.91361 D2 -0.20915 -0.00000 0.00000 0.00047 0.00047 -0.20869 D3 -1.26864 0.00000 0.00000 0.00062 0.00062 -1.26801 D4 1.89238 0.00000 0.00000 0.00050 0.00050 1.89288 D5 0.81045 0.00000 0.00000 0.00061 0.00061 0.81107 D6 -2.31172 -0.00000 0.00000 0.00049 0.00049 -2.31123 D7 -3.09475 -0.00000 0.00000 -0.00015 -0.00015 -3.09490 D8 0.00802 -0.00000 0.00000 -0.00010 -0.00010 0.00793 D9 0.02776 -0.00000 0.00000 -0.00003 -0.00003 0.02773 D10 3.13054 0.00000 0.00000 0.00002 0.00002 3.13056 D11 3.10211 0.00000 0.00000 0.00013 0.00013 3.10224 D12 -0.02070 0.00000 0.00000 0.00010 0.00010 -0.02060 D13 -0.02059 0.00000 0.00000 0.00001 0.00001 -0.02058 D14 3.13979 -0.00000 0.00000 -0.00002 -0.00002 3.13977 D15 -0.01368 0.00000 0.00000 0.00003 0.00003 -0.01365 D16 3.12466 0.00000 0.00000 0.00001 0.00001 3.12467 D17 -3.11655 0.00000 0.00000 -0.00002 -0.00002 -3.11657 D18 0.02178 -0.00000 0.00000 -0.00004 -0.00004 0.02174 D19 1.20732 -0.00001 0.00000 0.00001 0.00001 1.20733 D20 -2.17858 0.00000 0.00000 0.00111 0.00111 -2.17747 D21 -1.97354 -0.00000 0.00000 0.00006 0.00006 -1.97348 D22 0.92375 0.00000 0.00000 0.00116 0.00116 0.92491 D23 -0.00857 -0.00000 0.00000 -0.00001 -0.00001 -0.00859 D24 3.14008 -0.00000 0.00000 0.00001 0.00001 3.14009 D25 3.13622 -0.00000 0.00000 0.00001 0.00001 3.13623 D26 0.00169 0.00000 0.00000 0.00003 0.00003 0.00171 D27 0.01624 0.00000 0.00000 -0.00000 -0.00000 0.01624 D28 -3.13554 0.00000 0.00000 -0.00000 -0.00000 -3.13555 D29 -3.13245 -0.00000 0.00000 -0.00002 -0.00002 -3.13247 D30 -0.00105 -0.00000 0.00000 -0.00002 -0.00002 -0.00107 D31 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D32 3.12104 0.00000 0.00000 0.00004 0.00004 3.12108 D33 -3.13296 0.00000 0.00000 0.00000 0.00000 -3.13296 D34 -0.01029 0.00000 0.00000 0.00004 0.00004 -0.01026 D35 3.09629 0.00000 0.00000 0.00038 0.00038 3.09667 D36 -0.06236 0.00000 0.00000 0.00041 0.00041 -0.06194 D37 0.19908 -0.00000 0.00000 -0.00072 -0.00072 0.19836 D38 -2.95956 -0.00001 0.00000 -0.00069 -0.00069 -2.96025 D39 1.99644 0.00000 0.00000 -0.00020 -0.00020 1.99624 D40 -2.24538 -0.00000 0.00000 -0.00028 -0.00028 -2.24566 D41 -0.11667 -0.00000 0.00000 -0.00023 -0.00023 -0.11690 D42 -1.12823 0.00000 0.00000 -0.00023 -0.00023 -1.12846 D43 0.91313 -0.00000 0.00000 -0.00031 -0.00031 0.91282 D44 3.04185 0.00000 0.00000 -0.00026 -0.00026 3.04159 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001529 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-1.164013D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5048 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,21) 1.092 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4065 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3954 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3978 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4205 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3864 -DE/DX = 0.0 ! ! R10 R(4,11) 1.9236 -DE/DX = 0.0 ! ! R11 R(5,6) 1.389 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0812 -DE/DX = 0.0 ! ! R13 R(6,7) 1.389 -DE/DX = 0.0 ! ! R14 R(6,9) 1.083 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0835 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3663 -DE/DX = 0.0 ! ! R17 R(12,19) 1.0099 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5119 -DE/DX = 0.0 ! ! R19 R(13,18) 1.2261 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0918 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0904 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0894 -DE/DX = 0.0 ! ! A1 A(2,1,20) 110.4424 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.0041 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.1391 -DE/DX = 0.0 ! ! A4 A(20,1,21) 108.517 -DE/DX = 0.0 ! ! A5 A(20,1,22) 108.4937 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.1282 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.2362 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.2833 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.4714 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.1392 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.5349 -DE/DX = 0.0 ! ! A12 A(4,3,12) 120.2883 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.9557 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.9298 -DE/DX = 0.0 ! ! A15 A(5,4,11) 118.1143 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.7066 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3903 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.9018 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1428 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.5986 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.256 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.5634 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.8334 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5945 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.5445 -DE/DX = 0.0 ! ! A26 A(3,12,19) 117.0039 -DE/DX = 0.0 ! ! A27 A(13,12,19) 117.0407 -DE/DX = 0.0 ! ! A28 A(12,13,14) 115.4367 -DE/DX = 0.0 ! ! A29 A(12,13,18) 122.624 -DE/DX = 0.0 ! ! A30 A(14,13,18) 121.9318 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.5522 -DE/DX = 0.0 ! ! A32 A(13,14,16) 108.7539 -DE/DX = 0.0 ! ! A33 A(13,14,17) 113.4979 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.7411 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.7757 -DE/DX = 0.0 ! ! A36 A(16,14,17) 109.3631 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 166.9038 -DE/DX = 0.0 ! ! D2 D(20,1,2,7) -11.9835 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -72.6875 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 108.4252 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 46.4355 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -132.4518 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.3162 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.4597 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 1.5907 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 179.3666 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 177.7379 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.1858 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -1.1797 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.8965 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.7837 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 179.0296 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -178.5652 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) 1.2481 -DE/DX = 0.0 ! ! D19 D(2,3,12,13) 69.1743 -DE/DX = 0.0 ! ! D20 D(2,3,12,19) -124.8235 -DE/DX = 0.0 ! ! D21 D(4,3,12,13) -113.0754 -DE/DX = 0.0 ! ! D22 D(4,3,12,19) 52.9268 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.4912 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) 179.9132 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 179.6922 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) 0.0967 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.9304 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.6534 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -179.4762 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) -0.0601 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.093 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 178.8227 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) -179.5053 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.5896 -DE/DX = 0.0 ! ! D35 D(3,12,13,14) 177.4043 -DE/DX = 0.0 ! ! D36 D(3,12,13,18) -3.5727 -DE/DX = 0.0 ! ! D37 D(19,12,13,14) 11.4067 -DE/DX = 0.0 ! ! D38 D(19,12,13,18) -169.5703 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 114.3876 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -128.651 -DE/DX = 0.0 ! ! D41 D(12,13,14,17) -6.6846 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) -64.6429 -DE/DX = 0.0 ! ! D43 D(18,13,14,16) 52.3185 -DE/DX = 0.0 ! ! D44 D(18,13,14,17) 174.2849 -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 0.166899D+01 0.424214D+01 0.141503D+02 x -0.715109D-01 -0.181763D+00 -0.606295D+00 y -0.166225D+01 -0.422502D+01 -0.140931D+02 z 0.131637D+00 0.334588D+00 0.111606D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.191515D+03 0.283796D+02 0.315766D+02 aniso 0.875936D+02 0.129800D+02 0.144422D+02 xx 0.226312D+03 0.335360D+02 0.373139D+02 yx -0.279529D+01 -0.414219D+00 -0.460881D+00 yy 0.133647D+03 0.198045D+02 0.220354D+02 zx 0.193046D+01 0.286065D+00 0.318290D+00 zy 0.318296D+00 0.471667D-01 0.524800D-01 zz 0.214586D+03 0.317984D+02 0.353804D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.38684022 -0.11242204 0.78353538 6 -0.06785264 2.69960099 0.50603945 6 2.34448288 3.81335322 0.44175816 6 2.54348467 6.44287990 0.28889076 6 0.43165041 7.98856738 0.16813221 6 -1.94633920 6.87748668 0.18114762 6 -2.18135365 4.26859309 0.34992529 1 -4.04505950 3.42205466 0.39517556 1 -3.61448068 8.05853176 0.07706502 1 0.64112634 10.01770004 0.05361765 35 5.82102423 8.01460291 0.25159527 7 4.55210970 2.29663418 0.62027746 6 5.35898230 0.66430971 -1.21035230 6 7.82411378 -0.67206021 -0.66298795 1 7.44541055 -2.68972475 -0.45718273 1 9.08125606 -0.43067547 -2.27762265 1 8.76320835 0.00297908 1.04016639 8 4.15842527 0.27382022 -3.15314154 1 5.79387317 2.73310053 2.00210991 1 -2.34343592 -0.57369671 1.23059055 1 0.13626314 -1.09141998 -0.95613037 1 0.81997111 -0.85384494 2.28466090 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.166899D+01 0.424214D+01 0.141503D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.166899D+01 0.424214D+01 0.141503D+02 Dipole polarizability, Alpha (dipole orientation). 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IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 2 hours 1 minutes 42.2 seconds. Elapsed time: 0 days 0 hours 7 minutes 39.5 seconds. File lengths (MBytes): RWF= 414 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Wed May 20 10:53:57 2026.