Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385210/Gau-330995.inp" -scrdir="/scratch/webmo-1704971/385210/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 330996. 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 21-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- C9H10ONBr 6-bromo-2-methylacetanilide ------------------------------------- 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 1.50478 B2 1.40645 B3 1.39781 B4 1.38636 B5 1.38898 B6 1.38903 B7 1.08347 B8 1.08299 B9 1.08118 B10 1.92361 B11 1.42052 B12 1.36634 B13 1.51185 B14 1.09179 B15 1.09038 B16 1.08943 B17 1.22608 B18 1.00988 B19 1.08976 B20 1.09202 B21 1.09214 A1 121.23622 A2 119.13925 A3 121.95563 A4 118.7066 A5 120.14286 A6 119.59455 A7 119.59856 A8 120.90181 A9 118.11429 A10 120.28833 A11 124.54456 A12 115.43676 A13 108.55219 A14 108.7539 A15 113.49785 A16 121.93172 A17 117.00389 A18 110.44233 A19 111.00408 A20 111.13916 D1 -177.31622 D2 -0.78362 D3 -0.49128 D4 0.93038 D5 178.82269 D6 -179.65339 D7 -179.47628 D8 179.69225 D9 -178.56522 D10 -113.07534 D11 177.40425 D12 114.38755 D13 -128.65097 D14 -6.68463 D15 -64.64287 D16 52.92686 D17 166.90384 D18 -72.68755 D19 46.43546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5048 estimate D2E/DX2 ! ! R2 R(1,20) 1.0898 estimate D2E/DX2 ! ! R3 R(1,21) 1.092 estimate D2E/DX2 ! ! R4 R(1,22) 1.0921 estimate D2E/DX2 ! ! R5 R(2,3) 1.4065 estimate D2E/DX2 ! ! R6 R(2,7) 1.3954 estimate D2E/DX2 ! ! R7 R(3,4) 1.3978 estimate D2E/DX2 ! ! R8 R(3,12) 1.4205 estimate D2E/DX2 ! ! R9 R(4,5) 1.3864 estimate D2E/DX2 ! ! R10 R(4,11) 1.9236 estimate D2E/DX2 ! ! R11 R(5,6) 1.389 estimate D2E/DX2 ! ! R12 R(5,10) 1.0812 estimate D2E/DX2 ! ! R13 R(6,7) 1.389 estimate D2E/DX2 ! ! R14 R(6,9) 1.083 estimate D2E/DX2 ! ! R15 R(7,8) 1.0835 estimate D2E/DX2 ! ! R16 R(12,13) 1.3663 estimate D2E/DX2 ! ! R17 R(12,19) 1.0099 estimate D2E/DX2 ! ! R18 R(13,14) 1.5119 estimate D2E/DX2 ! ! R19 R(13,18) 1.2261 estimate D2E/DX2 ! ! R20 R(14,15) 1.0918 estimate D2E/DX2 ! ! R21 R(14,16) 1.0904 estimate D2E/DX2 ! ! R22 R(14,17) 1.0894 estimate D2E/DX2 ! ! A1 A(2,1,20) 110.4423 estimate D2E/DX2 ! ! A2 A(2,1,21) 111.0041 estimate D2E/DX2 ! ! A3 A(2,1,22) 111.1392 estimate D2E/DX2 ! ! A4 A(20,1,21) 108.5169 estimate D2E/DX2 ! ! A5 A(20,1,22) 108.4937 estimate D2E/DX2 ! ! A6 A(21,1,22) 107.1282 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.2362 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.2834 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.4713 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.1392 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.5348 estimate D2E/DX2 ! ! A12 A(4,3,12) 120.2883 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.9556 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.9298 estimate D2E/DX2 ! ! A15 A(5,4,11) 118.1143 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.7066 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.3903 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.9018 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.1429 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.5986 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.256 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.5634 estimate D2E/DX2 ! ! A23 A(2,7,8) 118.8333 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.5946 estimate D2E/DX2 ! ! A25 A(3,12,13) 124.5446 estimate D2E/DX2 ! ! A26 A(3,12,19) 117.0039 estimate D2E/DX2 ! ! A27 A(13,12,19) 117.0407 estimate D2E/DX2 ! ! A28 A(12,13,14) 115.4368 estimate D2E/DX2 ! ! A29 A(12,13,18) 122.6241 estimate D2E/DX2 ! ! A30 A(14,13,18) 121.9317 estimate D2E/DX2 ! ! A31 A(13,14,15) 108.5522 estimate D2E/DX2 ! ! A32 A(13,14,16) 108.7539 estimate D2E/DX2 ! ! A33 A(13,14,17) 113.4978 estimate D2E/DX2 ! ! A34 A(15,14,16) 107.7412 estimate D2E/DX2 ! ! A35 A(15,14,17) 108.7757 estimate D2E/DX2 ! ! A36 A(16,14,17) 109.3631 estimate D2E/DX2 ! ! D1 D(20,1,2,3) 166.9038 estimate D2E/DX2 ! ! D2 D(20,1,2,7) -11.9834 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -72.6875 estimate D2E/DX2 ! ! D4 D(21,1,2,7) 108.4252 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 46.4355 estimate D2E/DX2 ! ! D6 D(22,1,2,7) -132.4518 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -177.3162 estimate D2E/DX2 ! ! D8 D(1,2,3,12) 0.4598 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 1.5907 estimate D2E/DX2 ! ! D10 D(7,2,3,12) 179.3667 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 177.7379 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -1.1858 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -1.1798 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 179.8965 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.7836 estimate D2E/DX2 ! ! D16 D(2,3,4,11) 179.0296 estimate D2E/DX2 ! ! D17 D(12,3,4,5) -178.5652 estimate D2E/DX2 ! ! D18 D(12,3,4,11) 1.248 estimate D2E/DX2 ! ! D19 D(2,3,12,13) 69.1743 estimate D2E/DX2 ! ! D20 D(2,3,12,19) -124.8235 estimate D2E/DX2 ! ! D21 D(4,3,12,13) -113.0753 estimate D2E/DX2 ! ! D22 D(4,3,12,19) 52.9269 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.4913 estimate D2E/DX2 ! ! D24 D(3,4,5,10) 179.9132 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.6922 estimate D2E/DX2 ! ! D26 D(11,4,5,10) 0.0968 estimate D2E/DX2 ! ! D27 D(4,5,6,7) 0.9304 estimate D2E/DX2 ! ! D28 D(4,5,6,9) -179.6534 estimate D2E/DX2 ! ! D29 D(10,5,6,7) -179.4763 estimate D2E/DX2 ! ! D30 D(10,5,6,9) -0.06 estimate D2E/DX2 ! ! D31 D(5,6,7,2) -0.093 estimate D2E/DX2 ! ! D32 D(5,6,7,8) 178.8227 estimate D2E/DX2 ! ! D33 D(9,6,7,2) -179.5053 estimate D2E/DX2 ! ! D34 D(9,6,7,8) -0.5897 estimate D2E/DX2 ! ! D35 D(3,12,13,14) 177.4043 estimate D2E/DX2 ! ! D36 D(3,12,13,18) -3.5728 estimate D2E/DX2 ! ! D37 D(19,12,13,14) 11.4067 estimate D2E/DX2 ! ! D38 D(19,12,13,18) -169.5703 estimate D2E/DX2 ! ! D39 D(12,13,14,15) 114.3875 estimate D2E/DX2 ! ! D40 D(12,13,14,16) -128.651 estimate D2E/DX2 ! ! D41 D(12,13,14,17) -6.6846 estimate D2E/DX2 ! ! D42 D(18,13,14,15) -64.6429 estimate D2E/DX2 ! ! D43 D(18,13,14,16) 52.3186 estimate D2E/DX2 ! ! D44 D(18,13,14,17) 174.285 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 1.504783 3 6 0 1.202567 0.000000 2.234123 4 6 0 1.152115 -0.057167 3.629850 5 6 0 -0.049805 -0.097922 4.319576 6 6 0 -1.235309 -0.070717 3.596321 7 6 0 -1.204727 -0.023400 2.208433 8 1 0 -2.134678 -0.021816 1.652475 9 1 0 -2.182535 -0.096212 4.120710 10 1 0 -0.059287 -0.143265 5.399760 11 35 0 2.783416 -0.086618 4.648808 12 7 0 2.454113 0.009818 1.562258 13 6 0 2.943094 1.068672 0.850501 14 6 0 4.325585 0.877452 0.269251 15 1 0 4.246925 0.872352 -0.819692 16 1 0 4.946098 1.727773 0.553571 17 1 0 4.807975 -0.045089 0.590291 18 8 0 2.302815 2.099488 0.675218 19 1 0 3.104216 -0.727722 1.793014 20 1 0 -0.994571 -0.231374 -0.380614 21 1 0 0.303373 0.973274 -0.391417 22 1 0 0.702024 -0.738112 -0.393864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504783 0.000000 3 C 2.537218 1.406451 0.000000 4 C 3.808733 2.417963 1.397807 0.000000 5 C 4.320973 2.816936 2.434572 1.386361 0.000000 6 C 3.803224 2.430127 2.793533 2.387698 1.388977 7 C 2.515769 1.395363 2.407545 2.752502 2.407555 8 H 2.699630 2.139892 3.387624 3.835918 3.386136 9 H 4.664008 3.408194 3.876517 3.370810 2.141983 10 H 5.401986 3.898062 3.410874 2.146507 1.081177 11 Br 5.419070 4.199976 2.887436 1.923613 2.852309 12 N 2.909195 2.454805 1.420516 2.444303 3.726126 13 C 3.244567 3.198741 2.466962 3.492835 4.727882 14 C 4.421889 4.583355 3.792609 4.715724 6.041567 15 H 4.412399 4.919406 4.399420 5.499116 6.768707 16 H 5.268352 5.324837 4.452357 5.200366 6.517285 17 H 4.844285 4.894380 3.962724 4.754406 6.124409 18 O 3.188530 3.224745 2.837002 3.834725 4.862589 19 H 3.657956 3.201377 2.083369 2.763025 4.089989 20 H 1.089758 2.144162 3.423128 4.552189 4.796059 21 H 1.092019 2.152876 2.940965 4.237070 4.844136 22 H 1.092142 2.154648 2.775188 4.105672 4.815766 6 7 8 9 10 6 C 0.000000 7 C 1.389031 0.000000 8 H 2.142380 1.083467 0.000000 9 H 1.082992 2.149003 2.469819 0.000000 10 H 2.154225 3.392782 4.285340 2.479187 0.000000 11 Br 4.154291 4.675972 5.759328 4.993962 2.940766 12 N 4.213755 3.715610 4.589787 5.296737 4.589884 13 C 5.128039 4.499002 5.255102 6.190581 5.583802 14 C 6.549196 5.929276 6.667607 7.624788 6.825767 15 H 7.102495 6.300192 6.901884 8.166005 7.632596 16 H 7.120582 6.605894 7.376045 8.177336 7.213891 17 H 6.749679 6.226672 7.023476 7.831584 6.843309 18 O 5.075525 4.377242 5.014609 6.067197 5.738533 19 H 4.745003 4.385845 5.288106 5.810913 4.833007 20 H 3.987452 2.605875 2.340343 4.657407 5.856214 21 H 4.399945 3.166536 3.333436 5.261448 5.908969 22 H 4.485560 3.304310 3.570358 5.395748 5.873629 11 12 13 14 15 11 Br 0.000000 12 N 3.105564 0.000000 13 C 3.973327 1.366335 0.000000 14 C 4.742176 2.434556 1.511852 0.000000 15 H 5.741600 3.103518 2.127924 1.091792 0.000000 16 H 4.973949 3.190425 2.129462 1.090376 1.762510 17 H 4.535650 2.547234 2.187683 1.089426 1.773281 18 O 4.560641 2.275182 1.226076 2.397869 2.742295 19 H 2.944399 1.009875 2.035024 2.527881 3.269901 20 H 6.291997 3.965646 4.325618 5.473196 5.374410 21 H 5.716455 3.061173 2.918833 4.077235 3.968023 22 H 5.494104 2.730500 3.136129 4.022432 3.916790 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 3.310318 2.194385 3.144015 0.000000 20 H 6.324754 5.886162 4.173782 4.665949 0.000000 21 H 4.797621 4.721467 2.530580 3.938255 1.770863 22 H 4.999039 4.278747 3.428912 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 2.453070 1.880555 -0.538033 2 6 0 0.984772 1.757549 -0.232511 3 6 0 0.339676 0.507817 -0.243702 4 6 0 -1.037107 0.450401 -0.009102 5 6 0 -1.785265 1.588303 0.250582 6 6 0 -1.139400 2.817441 0.287142 7 6 0 0.226549 2.895043 0.047210 8 1 0 0.717891 3.860622 0.059033 9 1 0 -1.708901 3.715001 0.494330 10 1 0 -2.849385 1.514740 0.427162 11 35 0 -1.947307 -1.243824 -0.046846 12 7 0 1.066600 -0.677006 -0.536347 13 6 0 2.012384 -1.227680 0.281652 14 6 0 2.615568 -2.525778 -0.204979 15 1 0 3.672674 -2.358318 -0.420602 16 1 0 2.552547 -3.263440 0.595523 17 1 0 2.133656 -2.920561 -1.098711 18 8 0 2.366262 -0.701334 1.330934 19 1 0 0.721241 -1.252214 -1.291139 20 1 0 2.720413 2.923240 -0.708059 21 1 0 3.057886 1.497478 0.286561 22 1 0 2.719939 1.305090 -1.427075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7780187 0.6311070 0.3725319 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 971.4020976964 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.46D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.71D-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. SCF Done: E(RB3LYP) = -3053.26426313 A.U. after 15 cycles NFock= 15 Conv=0.86D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82719 -62.48135 -56.30120 -56.29734 -56.29719 Alpha occ. eigenvalues -- -19.09341 -14.35737 -10.28329 -10.24193 -10.23401 Alpha occ. eigenvalues -- -10.20153 -10.19185 -10.18983 -10.18483 -10.18302 Alpha occ. eigenvalues -- -10.17012 -8.69964 -6.53064 -6.51831 -6.51787 Alpha occ. eigenvalues -- -2.64103 -2.63747 -2.63718 -2.62733 -2.62731 Alpha occ. eigenvalues -- -1.04586 -0.95250 -0.87905 -0.82185 -0.78648 Alpha occ. eigenvalues -- -0.75910 -0.73086 -0.70147 -0.63507 -0.61079 Alpha occ. eigenvalues -- -0.58645 -0.55110 -0.50470 -0.49446 -0.48235 Alpha occ. eigenvalues -- -0.45542 -0.44373 -0.43079 -0.42674 -0.41672 Alpha occ. eigenvalues -- -0.41157 -0.40386 -0.39195 -0.37845 -0.36856 Alpha occ. eigenvalues -- -0.36045 -0.32232 -0.30663 -0.29073 -0.26590 Alpha occ. eigenvalues -- -0.25745 -0.25225 Alpha virt. eigenvalues -- -0.03510 -0.02873 -0.02463 -0.00979 0.00627 Alpha virt. eigenvalues -- 0.00888 0.01454 0.02328 0.03144 0.03828 Alpha virt. eigenvalues -- 0.04536 0.04845 0.05645 0.05783 0.05954 Alpha virt. eigenvalues -- 0.07089 0.07734 0.07998 0.08091 0.08856 Alpha virt. eigenvalues -- 0.09306 0.09635 0.10866 0.11718 0.12101 Alpha virt. eigenvalues -- 0.12344 0.13004 0.13517 0.13770 0.14894 Alpha virt. eigenvalues -- 0.15738 0.16049 0.16243 0.16477 0.16754 Alpha virt. eigenvalues -- 0.17833 0.18072 0.18523 0.19172 0.19556 Alpha virt. eigenvalues -- 0.20081 0.20355 0.20630 0.21587 0.21707 Alpha virt. eigenvalues -- 0.22384 0.22519 0.23007 0.23325 0.23600 Alpha virt. eigenvalues -- 0.24283 0.24672 0.25506 0.26129 0.27091 Alpha virt. eigenvalues -- 0.27328 0.27899 0.28737 0.30166 0.30669 Alpha virt. eigenvalues -- 0.30886 0.31695 0.32622 0.32717 0.33186 Alpha virt. eigenvalues -- 0.34208 0.35133 0.35752 0.36749 0.37944 Alpha virt. eigenvalues -- 0.38050 0.39678 0.40725 0.42336 0.43163 Alpha virt. eigenvalues -- 0.43912 0.44369 0.45326 0.46356 0.46934 Alpha virt. eigenvalues -- 0.49367 0.50171 0.50910 0.51816 0.52300 Alpha virt. eigenvalues -- 0.52563 0.52737 0.53915 0.55499 0.56146 Alpha virt. eigenvalues -- 0.56662 0.57387 0.59354 0.59558 0.60377 Alpha virt. eigenvalues -- 0.60687 0.61345 0.61872 0.62829 0.63290 Alpha virt. eigenvalues -- 0.63735 0.64705 0.65356 0.65982 0.67101 Alpha virt. eigenvalues -- 0.67372 0.68936 0.68992 0.70215 0.70661 Alpha virt. eigenvalues -- 0.70959 0.71587 0.73670 0.74275 0.76098 Alpha virt. eigenvalues -- 0.76872 0.77711 0.78841 0.79346 0.80106 Alpha virt. eigenvalues -- 0.80575 0.81110 0.82735 0.83534 0.84655 Alpha virt. eigenvalues -- 0.85003 0.85630 0.87455 0.88251 0.89739 Alpha virt. eigenvalues -- 0.90213 0.92695 0.93799 0.94741 0.98533 Alpha virt. eigenvalues -- 1.00157 1.01388 1.03953 1.04568 1.06779 Alpha virt. eigenvalues -- 1.07086 1.08254 1.10239 1.11176 1.13521 Alpha virt. eigenvalues -- 1.15254 1.16080 1.17463 1.19207 1.19357 Alpha virt. eigenvalues -- 1.19782 1.20294 1.22778 1.23683 1.24823 Alpha virt. eigenvalues -- 1.26453 1.28029 1.28669 1.29886 1.30554 Alpha virt. eigenvalues -- 1.30887 1.32704 1.34939 1.35450 1.36803 Alpha virt. eigenvalues -- 1.39147 1.40866 1.41040 1.43090 1.45917 Alpha virt. eigenvalues -- 1.48476 1.49684 1.51942 1.54428 1.55904 Alpha virt. eigenvalues -- 1.56400 1.58208 1.59880 1.61172 1.66120 Alpha virt. eigenvalues -- 1.68473 1.70526 1.71982 1.75166 1.76096 Alpha virt. eigenvalues -- 1.77007 1.80226 1.80907 1.83164 1.83832 Alpha virt. eigenvalues -- 1.85898 1.87046 1.88463 1.90595 1.91057 Alpha virt. eigenvalues -- 1.93635 1.95242 1.97313 1.98053 2.00371 Alpha virt. eigenvalues -- 2.02919 2.03935 2.06220 2.09894 2.11667 Alpha virt. eigenvalues -- 2.16938 2.19469 2.22226 2.23706 2.24713 Alpha virt. eigenvalues -- 2.25464 2.27350 2.28486 2.29936 2.33365 Alpha virt. eigenvalues -- 2.34401 2.34690 2.37080 2.37592 2.39032 Alpha virt. eigenvalues -- 2.44280 2.47221 2.51199 2.54385 2.57115 Alpha virt. eigenvalues -- 2.61738 2.65450 2.66623 2.67409 2.68647 Alpha virt. eigenvalues -- 2.70106 2.71025 2.74748 2.76402 2.78019 Alpha virt. eigenvalues -- 2.78527 2.82264 2.84518 2.85882 2.87087 Alpha virt. eigenvalues -- 2.90067 2.93698 2.95388 2.98261 3.00557 Alpha virt. eigenvalues -- 3.06273 3.08077 3.11196 3.12418 3.13283 Alpha virt. eigenvalues -- 3.17048 3.17456 3.19348 3.20475 3.23360 Alpha virt. eigenvalues -- 3.25403 3.26995 3.27465 3.29396 3.30257 Alpha virt. eigenvalues -- 3.32390 3.36187 3.39510 3.40215 3.40353 Alpha virt. eigenvalues -- 3.41127 3.42083 3.45705 3.46056 3.47002 Alpha virt. eigenvalues -- 3.49100 3.50980 3.53353 3.54147 3.55177 Alpha virt. eigenvalues -- 3.56725 3.57638 3.58601 3.60458 3.61526 Alpha virt. eigenvalues -- 3.62759 3.64627 3.66086 3.66735 3.69179 Alpha virt. eigenvalues -- 3.70574 3.73819 3.77666 3.79937 3.82101 Alpha virt. eigenvalues -- 3.84147 3.87811 3.91204 3.92998 3.94451 Alpha virt. eigenvalues -- 3.97883 4.02031 4.07083 4.11049 4.18280 Alpha virt. eigenvalues -- 4.20133 4.22966 4.25334 4.31573 4.34726 Alpha virt. eigenvalues -- 4.38001 4.41206 4.53446 4.62575 4.72798 Alpha virt. eigenvalues -- 4.84985 5.02485 5.05193 5.09825 5.11323 Alpha virt. eigenvalues -- 5.15569 5.24911 5.29371 5.38443 5.42947 Alpha virt. eigenvalues -- 5.64695 6.10205 6.21694 6.25724 6.28001 Alpha virt. eigenvalues -- 6.42340 6.46302 6.86078 6.89108 6.98503 Alpha virt. eigenvalues -- 7.08622 7.25423 7.29901 7.57797 7.71306 Alpha virt. eigenvalues -- 7.89947 23.59222 23.93966 23.97346 24.01010 Alpha virt. eigenvalues -- 24.05091 24.08813 24.11371 24.13185 24.24714 Alpha virt. eigenvalues -- 35.70306 48.12674 50.06249 289.78474 289.92017 Alpha virt. eigenvalues -- 290.124681020.97031 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.156156 -0.286173 -0.125016 -0.089943 0.091088 -0.074212 2 C -0.286173 8.711143 -0.459994 -2.365373 -0.872968 0.117375 3 C -0.125016 -0.459994 10.185880 0.260429 -1.417561 0.196873 4 C -0.089943 -2.365373 0.260429 7.832095 0.833776 -0.335749 5 C 0.091088 -0.872968 -1.417561 0.833776 7.257598 0.326733 6 C -0.074212 0.117375 0.196873 -0.335749 0.326733 5.626948 7 C -0.194316 0.327197 -1.982832 -0.058801 -0.374883 0.075542 8 H 0.011286 -0.075283 0.013159 0.004528 0.026494 -0.017553 9 H 0.002241 0.005302 0.004123 0.013441 -0.040302 0.389431 10 H 0.000726 0.006645 -0.021595 -0.080131 0.443244 -0.042223 11 Br -0.005752 0.059211 -0.042906 -0.170774 0.132996 0.057231 12 N 0.071202 -0.077977 -0.038349 -0.037400 0.015588 -0.068388 13 C -0.136256 0.239800 -0.226348 -0.138944 -0.056078 -0.005747 14 C -0.041079 0.161268 -0.113838 -0.101689 -0.007136 0.004514 15 H -0.001914 0.010962 -0.016456 -0.002557 -0.000417 0.000054 16 H -0.001203 0.002027 -0.005660 -0.002112 0.000003 0.000100 17 H 0.003550 -0.017770 0.021438 0.015058 0.001082 0.000050 18 O -0.089618 0.193659 -0.050080 -0.106575 -0.019052 0.011664 19 H 0.003203 0.081920 0.064562 -0.118062 -0.023993 0.006609 20 H 0.381404 -0.046891 0.058316 0.000918 -0.002920 0.018090 21 H 0.398797 0.009397 -0.077759 -0.007170 0.002457 -0.002802 22 H 0.404426 -0.083204 0.044315 0.018371 0.003385 -0.007410 7 8 9 10 11 12 1 C -0.194316 0.011286 0.002241 0.000726 -0.005752 0.071202 2 C 0.327197 -0.075283 0.005302 0.006645 0.059211 -0.077977 3 C -1.982832 0.013159 0.004123 -0.021595 -0.042906 -0.038349 4 C -0.058801 0.004528 0.013441 -0.080131 -0.170774 -0.037400 5 C -0.374883 0.026494 -0.040302 0.443244 0.132996 0.015588 6 C 0.075542 -0.017553 0.389431 -0.042223 0.057231 -0.068388 7 C 7.768884 0.366828 -0.037213 0.030090 0.029597 0.037819 8 H 0.366828 0.588809 -0.005809 -0.000430 -0.000020 -0.001327 9 H -0.037213 -0.005809 0.583558 -0.005469 -0.000067 0.000399 10 H 0.030090 -0.000430 -0.005469 0.559581 -0.006494 0.000164 11 Br 0.029597 -0.000020 -0.000067 -0.006494 34.967710 0.001739 12 N 0.037819 -0.001327 0.000399 0.000164 0.001739 6.924243 13 C 0.147953 -0.000158 0.000117 0.000127 0.013188 0.303438 14 C 0.020500 0.000023 0.000005 -0.000051 -0.002318 -0.107014 15 H 0.001249 0.000000 -0.000000 -0.000000 0.000032 -0.003131 16 H -0.000457 -0.000000 -0.000000 0.000000 -0.000460 0.000572 17 H -0.000826 0.000000 0.000000 -0.000000 0.000310 0.015587 18 O 0.016558 -0.000001 -0.000002 -0.000008 -0.004144 -0.090799 19 H -0.007937 0.000027 -0.000001 -0.000061 0.010864 0.327454 20 H -0.050452 0.004750 -0.000073 -0.000003 0.000080 -0.003719 21 H 0.042682 0.000496 0.000011 -0.000001 0.000098 -0.006292 22 H -0.021167 0.000086 0.000019 -0.000003 0.000180 0.009741 13 14 15 16 17 18 1 C -0.136256 -0.041079 -0.001914 -0.001203 0.003550 -0.089618 2 C 0.239800 0.161268 0.010962 0.002027 -0.017770 0.193659 3 C -0.226348 -0.113838 -0.016456 -0.005660 0.021438 -0.050080 4 C -0.138944 -0.101689 -0.002557 -0.002112 0.015058 -0.106575 5 C -0.056078 -0.007136 -0.000417 0.000003 0.001082 -0.019052 6 C -0.005747 0.004514 0.000054 0.000100 0.000050 0.011664 7 C 0.147953 0.020500 0.001249 -0.000457 -0.000826 0.016558 8 H -0.000158 0.000023 0.000000 -0.000000 0.000000 -0.000001 9 H 0.000117 0.000005 -0.000000 -0.000000 0.000000 -0.000002 10 H 0.000127 -0.000051 -0.000000 0.000000 -0.000000 -0.000008 11 Br 0.013188 -0.002318 0.000032 -0.000460 0.000310 -0.004144 12 N 0.303438 -0.107014 -0.003131 0.000572 0.015587 -0.090799 13 C 5.161925 -0.013252 -0.021214 -0.046962 -0.090516 0.445194 14 C -0.013252 5.464929 0.405473 0.431805 0.410030 0.009077 15 H -0.021214 0.405473 0.530785 -0.021692 -0.029064 -0.001398 16 H -0.046962 0.431805 -0.021692 0.517624 -0.028067 -0.001538 17 H -0.090516 0.410030 -0.029064 -0.028067 0.576406 0.005493 18 O 0.445194 0.009077 -0.001398 -0.001538 0.005493 8.154219 19 H -0.036206 0.006597 -0.000517 -0.000603 0.005882 0.004639 20 H 0.003553 -0.000311 -0.000007 0.000000 -0.000003 0.001087 21 H 0.015700 -0.002823 0.000074 -0.000013 -0.000006 -0.002690 22 H -0.010762 0.003561 -0.000137 -0.000007 0.000022 0.000395 19 20 21 22 1 C 0.003203 0.381404 0.398797 0.404426 2 C 0.081920 -0.046891 0.009397 -0.083204 3 C 0.064562 0.058316 -0.077759 0.044315 4 C -0.118062 0.000918 -0.007170 0.018371 5 C -0.023993 -0.002920 0.002457 0.003385 6 C 0.006609 0.018090 -0.002802 -0.007410 7 C -0.007937 -0.050452 0.042682 -0.021167 8 H 0.000027 0.004750 0.000496 0.000086 9 H -0.000001 -0.000073 0.000011 0.000019 10 H -0.000061 -0.000003 -0.000001 -0.000003 11 Br 0.010864 0.000080 0.000098 0.000180 12 N 0.327454 -0.003719 -0.006292 0.009741 13 C -0.036206 0.003553 0.015700 -0.010762 14 C 0.006597 -0.000311 -0.002823 0.003561 15 H -0.000517 -0.000007 0.000074 -0.000137 16 H -0.000603 0.000000 -0.000013 -0.000007 17 H 0.005882 -0.000003 -0.000006 0.000022 18 O 0.004639 0.001087 -0.002690 0.000395 19 H 0.455378 0.000078 -0.000281 0.000487 20 H 0.000078 0.566420 -0.022598 -0.024280 21 H -0.000281 -0.022598 0.509739 -0.035160 22 H 0.000487 -0.024280 -0.035160 0.567992 Mulliken charges: 1 1 C -0.478596 2 C 0.359726 3 C -0.270702 4 C 0.636663 5 C -0.319135 6 C -0.277131 7 C -0.136014 8 H 0.084094 9 H 0.090288 10 H 0.115893 11 Br -0.040301 12 N -0.273552 13 C 0.451447 14 C -0.528272 15 H 0.149874 16 H 0.156642 17 H 0.111341 18 O -0.476080 19 H 0.219961 20 H 0.116560 21 H 0.178144 22 H 0.129149 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054743 2 C 0.359726 3 C -0.270702 4 C 0.636663 5 C -0.203242 6 C -0.186843 7 C -0.051920 11 Br -0.040301 12 N -0.053591 13 C 0.451447 14 C -0.110414 18 O -0.476080 Electronic spatial extent (au): = 2855.6840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2373 Y= 0.3652 Z= -2.9501 Tot= 2.9821 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.6830 YY= -72.3966 ZZ= -89.1200 XY= -3.3332 XZ= -8.0753 YZ= 3.5664 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9498 YY= 9.3366 ZZ= -7.3868 XY= -3.3332 XZ= -8.0753 YZ= 3.5664 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -58.2348 YYY= -36.8050 ZZZ= -8.2983 XYY= -9.0218 XXY= -11.8826 XXZ= -12.6856 XZZ= -24.2608 YZZ= -20.8848 YYZ= 2.4105 XYZ= 1.4719 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1719.1154 YYYY= -1508.0505 ZZZZ= -225.6229 XXXY= 45.5983 XXXZ= -41.3661 YYYX= 51.8066 YYYZ= 10.5427 ZZZX= -5.7340 ZZZY= 7.6470 XXYY= -506.7307 XXZZ= -358.6198 YYZZ= -323.3994 XXYZ= 15.9471 YYXZ= -6.2435 ZZXY= 29.3923 N-N= 9.714020976964D+02 E-N=-9.211181433903D+03 KE= 3.048426435021D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213466 0.000870973 0.000314504 2 6 -0.000208725 0.000029262 0.000274659 3 6 -0.000397547 -0.000041157 0.000564061 4 6 0.000447024 0.000134252 0.000210666 5 6 -0.000590789 -0.000088897 -0.000806571 6 6 0.000921816 0.000044507 -0.000412149 7 6 0.000852895 -0.000186248 0.000485502 8 1 -0.000028862 0.000115416 -0.000115162 9 1 -0.000127242 0.000060296 0.000023411 10 1 0.000361854 0.000065858 -0.000053129 11 35 -0.000539569 -0.000239902 -0.000478449 12 7 -0.001337961 -0.006539210 0.001709806 13 6 -0.006891891 0.016362041 -0.003398488 14 6 0.001001041 0.000036800 -0.000549875 15 1 0.000180344 0.000215177 0.000141438 16 1 -0.000321520 -0.000093773 -0.000175167 17 1 0.000897093 -0.000780305 0.000174954 18 8 0.006114990 -0.010786141 0.000674604 19 1 -0.000564714 0.000977096 0.001165895 20 1 -0.000164781 -0.000283443 -0.000163077 21 1 0.000251740 0.000408828 0.000508600 22 1 -0.000068662 -0.000281432 -0.000096033 ------------------------------------------------------------------- Cartesian Forces: Max 0.016362041 RMS 0.002861242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012358135 RMS 0.001462317 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 --- 0.00609 0.00703 0.01227 0.01420 0.01521 Eigenvalues --- 0.01874 0.01890 0.02064 0.02137 0.02180 Eigenvalues --- 0.02190 0.02193 0.02234 0.02238 0.02253 Eigenvalues --- 0.06946 0.07221 0.07234 0.07597 0.15774 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17144 Eigenvalues --- 0.22075 0.22083 0.23471 0.24901 0.24980 Eigenvalues --- 0.24996 0.24997 0.25000 0.25000 0.31165 Eigenvalues --- 0.31881 0.34566 0.34580 0.34606 0.34769 Eigenvalues --- 0.34841 0.34879 0.35579 0.35635 0.35853 Eigenvalues --- 0.41959 0.42383 0.42595 0.45628 0.45993 Eigenvalues --- 0.46704 0.47090 0.47703 0.51687 0.92741 RFO step: Lambda=-1.08245883D-03 EMin= 6.09162123D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06482126 RMS(Int)= 0.00283030 Iteration 2 RMS(Cart)= 0.00349196 RMS(Int)= 0.00003371 Iteration 3 RMS(Cart)= 0.00000876 RMS(Int)= 0.00003345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84363 -0.00056 0.00000 -0.00176 -0.00176 2.84187 R2 2.05934 0.00027 0.00000 0.00077 0.00077 2.06011 R3 2.06362 0.00025 0.00000 0.00073 0.00073 2.06434 R4 2.06385 0.00018 0.00000 0.00052 0.00052 2.06437 R5 2.65781 -0.00114 0.00000 -0.00261 -0.00259 2.65522 R6 2.63685 -0.00093 0.00000 -0.00203 -0.00201 2.63484 R7 2.64147 -0.00092 0.00000 -0.00201 -0.00201 2.63946 R8 2.68439 -0.00070 0.00000 -0.00164 -0.00164 2.68275 R9 2.61984 -0.00071 0.00000 -0.00144 -0.00146 2.61838 R10 3.63510 -0.00071 0.00000 -0.00410 -0.00410 3.63100 R11 2.62479 -0.00069 0.00000 -0.00140 -0.00142 2.62337 R12 2.04313 -0.00006 0.00000 -0.00016 -0.00016 2.04296 R13 2.62489 -0.00061 0.00000 -0.00126 -0.00126 2.62363 R14 2.04656 0.00012 0.00000 0.00034 0.00034 2.04690 R15 2.04746 0.00008 0.00000 0.00024 0.00024 2.04769 R16 2.58200 0.00582 0.00000 0.01124 0.01124 2.59324 R17 1.90839 -0.00081 0.00000 -0.00176 -0.00176 1.90663 R18 2.85699 0.00184 0.00000 0.00589 0.00589 2.86288 R19 2.31695 -0.01236 0.00000 -0.01331 -0.01331 2.30364 R20 2.06319 -0.00016 0.00000 -0.00045 -0.00045 2.06274 R21 2.06051 -0.00030 0.00000 -0.00086 -0.00086 2.05965 R22 2.05872 0.00111 0.00000 0.00317 0.00317 2.06189 A1 1.92758 0.00026 0.00000 0.00179 0.00180 1.92938 A2 1.93739 -0.00093 0.00000 -0.00577 -0.00577 1.93162 A3 1.93974 0.00014 0.00000 0.00070 0.00069 1.94044 A4 1.89398 0.00041 0.00000 0.00288 0.00289 1.89686 A5 1.89357 -0.00021 0.00000 -0.00128 -0.00128 1.89229 A6 1.86974 0.00035 0.00000 0.00181 0.00180 1.87154 A7 2.11597 -0.00053 0.00000 -0.00189 -0.00203 2.11394 A8 2.09934 0.00064 0.00000 0.00278 0.00264 2.10199 A9 2.06771 -0.00010 0.00000 -0.00043 -0.00049 2.06723 A10 2.07937 0.00040 0.00000 0.00156 0.00158 2.08095 A11 2.10373 -0.00003 0.00000 0.00011 0.00006 2.10379 A12 2.09943 -0.00036 0.00000 -0.00122 -0.00127 2.09816 A13 2.12853 -0.00024 0.00000 -0.00101 -0.00102 2.12751 A14 2.09317 -0.00008 0.00000 -0.00031 -0.00034 2.09283 A15 2.06148 0.00032 0.00000 0.00128 0.00125 2.06273 A16 2.07182 -0.00004 0.00000 -0.00006 -0.00007 2.07176 A17 2.10121 -0.00035 0.00000 -0.00227 -0.00227 2.09894 A18 2.11013 0.00039 0.00000 0.00232 0.00232 2.11246 A19 2.09689 0.00004 0.00000 0.00031 0.00031 2.09720 A20 2.08739 0.00003 0.00000 0.00015 0.00014 2.08753 A21 2.09886 -0.00006 0.00000 -0.00041 -0.00042 2.09845 A22 2.12168 -0.00005 0.00000 -0.00024 -0.00022 2.12146 A23 2.07403 -0.00006 0.00000 -0.00038 -0.00041 2.07362 A24 2.08732 0.00012 0.00000 0.00078 0.00075 2.08806 A25 2.17371 -0.00108 0.00000 -0.00587 -0.00596 2.16775 A26 2.04210 -0.00038 0.00000 -0.00486 -0.00494 2.03716 A27 2.04274 0.00134 0.00000 0.00584 0.00574 2.04848 A28 2.01475 -0.00024 0.00000 -0.00107 -0.00116 2.01359 A29 2.14019 0.00031 0.00000 0.00112 0.00103 2.14122 A30 2.12811 -0.00008 0.00000 -0.00044 -0.00053 2.12758 A31 1.89459 0.00011 0.00000 0.00069 0.00068 1.89527 A32 1.89811 -0.00042 0.00000 -0.00339 -0.00339 1.89472 A33 1.98091 0.00076 0.00000 0.00554 0.00554 1.98645 A34 1.88044 -0.00018 0.00000 -0.00295 -0.00295 1.87749 A35 1.89849 -0.00017 0.00000 0.00047 0.00046 1.89895 A36 1.90875 -0.00013 0.00000 -0.00077 -0.00077 1.90798 D1 2.91302 0.00024 0.00000 0.01841 0.01842 2.93144 D2 -0.20915 -0.00021 0.00000 -0.00932 -0.00932 -0.21847 D3 -1.26864 0.00032 0.00000 0.01944 0.01944 -1.24920 D4 1.89238 -0.00013 0.00000 -0.00830 -0.00830 1.88408 D5 0.81045 0.00024 0.00000 0.01837 0.01838 0.82883 D6 -2.31172 -0.00021 0.00000 -0.00936 -0.00936 -2.32108 D7 -3.09475 -0.00068 0.00000 -0.03523 -0.03520 -3.12995 D8 0.00802 -0.00041 0.00000 -0.02183 -0.02179 -0.01377 D9 0.02776 -0.00023 0.00000 -0.00795 -0.00796 0.01980 D10 3.13054 0.00004 0.00000 0.00544 0.00544 3.13598 D11 3.10211 0.00053 0.00000 0.02846 0.02849 3.13061 D12 -0.02070 0.00031 0.00000 0.01897 0.01900 -0.00170 D13 -0.02059 0.00010 0.00000 0.00151 0.00150 -0.01909 D14 3.13979 -0.00012 0.00000 -0.00799 -0.00799 3.13179 D15 -0.01368 0.00024 0.00000 0.01041 0.01042 -0.00326 D16 3.12466 -0.00007 0.00000 -0.00293 -0.00292 3.12174 D17 -3.11655 -0.00003 0.00000 -0.00298 -0.00297 -3.11952 D18 0.02178 -0.00034 0.00000 -0.01632 -0.01631 0.00547 D19 1.20732 -0.00137 0.00000 -0.08819 -0.08822 1.11910 D20 -2.17858 -0.00176 0.00000 -0.11130 -0.11125 -2.28983 D21 -1.97354 -0.00109 0.00000 -0.07457 -0.07462 -2.04816 D22 0.92375 -0.00147 0.00000 -0.09768 -0.09765 0.82610 D23 -0.00857 -0.00011 0.00000 -0.00598 -0.00598 -0.01456 D24 3.14008 -0.00009 0.00000 -0.00406 -0.00407 3.13601 D25 3.13622 0.00019 0.00000 0.00713 0.00714 -3.13983 D26 0.00169 0.00021 0.00000 0.00904 0.00905 0.01074 D27 0.01624 -0.00003 0.00000 -0.00076 -0.00076 0.01548 D28 -3.13554 0.00009 0.00000 0.00512 0.00513 -3.13041 D29 -3.13245 -0.00005 0.00000 -0.00270 -0.00270 -3.13516 D30 -0.00105 0.00007 0.00000 0.00318 0.00318 0.00213 D31 -0.00162 0.00003 0.00000 0.00294 0.00295 0.00133 D32 3.12104 0.00025 0.00000 0.01250 0.01251 3.13355 D33 -3.13296 -0.00009 0.00000 -0.00298 -0.00298 -3.13594 D34 -0.01029 0.00013 0.00000 0.00657 0.00658 -0.00371 D35 3.09629 -0.00092 0.00000 -0.03454 -0.03456 3.06173 D36 -0.06236 -0.00125 0.00000 -0.05979 -0.05983 -0.12219 D37 0.19908 -0.00031 0.00000 -0.01006 -0.01002 0.18906 D38 -2.95956 -0.00065 0.00000 -0.03531 -0.03529 -2.99485 D39 1.99644 0.00006 0.00000 -0.01240 -0.01239 1.98405 D40 -2.24538 -0.00033 0.00000 -0.01739 -0.01738 -2.26276 D41 -0.11667 -0.00029 0.00000 -0.01711 -0.01711 -0.13378 D42 -1.12823 0.00039 0.00000 0.01265 0.01264 -1.11559 D43 0.91313 0.00000 0.00000 0.00766 0.00765 0.92079 D44 3.04185 0.00004 0.00000 0.00793 0.00792 3.04977 Item Value Threshold Converged? Maximum Force 0.012358 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.313139 0.001800 NO RMS Displacement 0.065804 0.001200 NO Predicted change in Energy=-5.672283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015122 0.045406 0.009050 2 6 0 0.007069 -0.002303 1.512123 3 6 0 1.206015 -0.018881 2.244587 4 6 0 1.152590 -0.077597 3.639072 5 6 0 -0.050874 -0.116310 4.324662 6 6 0 -1.233407 -0.078119 3.598487 7 6 0 -1.198863 -0.021170 2.211723 8 1 0 -2.127067 0.000762 1.653040 9 1 0 -2.182535 -0.097067 4.120077 10 1 0 -0.061314 -0.166737 5.404525 11 35 0 2.780187 -0.134255 4.658710 12 7 0 2.459100 -0.007620 1.577462 13 6 0 2.908835 1.028518 0.798156 14 6 0 4.320150 0.877316 0.268572 15 1 0 4.275292 0.774810 -0.817233 16 1 0 4.873522 1.789735 0.490368 17 1 0 4.856020 0.020919 0.680806 18 8 0 2.211573 1.985885 0.509512 19 1 0 3.137404 -0.692892 1.874573 20 1 0 -0.979984 -0.160661 -0.385609 21 1 0 0.334859 1.028536 -0.343896 22 1 0 0.709709 -0.688861 -0.405409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503851 0.000000 3 C 2.533768 1.405080 0.000000 4 C 3.806051 2.416982 1.396743 0.000000 5 C 4.319145 2.815446 2.432278 1.385589 0.000000 6 C 3.802386 2.428466 2.790579 2.386342 1.388227 7 C 2.515941 1.394298 2.405104 2.751335 2.406542 8 H 2.700680 2.138785 3.385225 3.834921 3.385536 9 H 4.663747 3.406578 3.873738 3.369689 2.141543 10 H 5.400185 3.896474 3.407813 2.144372 1.081090 11 Br 5.412689 4.196262 2.884323 1.921443 2.850757 12 N 2.904436 2.452907 1.419649 2.441742 3.722753 13 C 3.156385 3.161105 2.467550 3.518336 4.744128 14 C 4.392345 4.574147 3.795477 4.722877 6.045247 15 H 4.400434 4.924179 4.407397 5.507860 6.778561 16 H 5.184438 5.285617 4.449605 5.219827 6.525679 17 H 4.887345 4.919751 3.971087 4.740932 6.113438 18 O 2.973267 3.133362 2.835616 3.895324 4.908488 19 H 3.711321 3.226032 2.078813 2.726084 4.062081 20 H 1.090163 2.144933 3.422955 4.555528 4.801236 21 H 1.092404 2.148227 2.925105 4.213817 4.822333 22 H 1.092418 2.154529 2.778070 4.114319 4.824923 6 7 8 9 10 6 C 0.000000 7 C 1.388363 0.000000 8 H 2.142339 1.083592 0.000000 9 H 1.083171 2.148299 2.469599 0.000000 10 H 2.154861 3.392521 4.285911 2.480775 0.000000 11 Br 4.151646 4.672620 5.756165 4.992006 2.937928 12 N 4.210002 3.712568 4.586797 5.293172 4.585217 13 C 5.121002 4.469138 5.210318 6.182568 5.609728 14 C 6.545471 5.919681 6.652196 7.620265 6.831200 15 H 7.111388 6.306705 6.905911 8.175618 7.642181 16 H 7.102384 6.566300 7.318502 8.156148 7.233901 17 H 6.753058 6.245565 7.050472 7.834779 6.821210 18 O 5.066534 4.307768 4.906339 6.056653 5.810417 19 H 4.738546 4.400919 5.314592 5.805088 4.792619 20 H 3.993002 2.610268 2.344770 4.663838 5.862563 21 H 4.384806 3.159964 3.332439 5.247029 5.884724 22 H 4.492204 3.307240 3.572127 5.403270 5.884082 11 12 13 14 15 11 Br 0.000000 12 N 3.100520 0.000000 13 C 4.033915 1.372283 0.000000 14 C 4.761100 2.441273 1.514970 0.000000 15 H 5.748712 3.105691 2.130975 1.091555 0.000000 16 H 5.045677 3.200265 2.129362 1.089919 1.760050 17 H 4.489641 2.559303 2.195577 1.091104 1.774745 18 O 4.694056 2.275049 1.219033 2.394384 2.736036 19 H 2.862010 1.008945 2.043079 2.538441 3.270284 20 H 6.291641 3.962873 4.235369 5.440291 5.355309 21 H 5.688390 3.045921 2.815960 4.034914 3.976863 22 H 5.499070 2.730611 3.038769 3.992800 3.876250 16 17 18 19 20 16 H 0.000000 17 H 1.779124 0.000000 18 O 2.669235 3.299020 0.000000 19 H 3.330701 2.210938 3.145855 0.000000 20 H 6.231766 5.935415 3.949042 4.727005 0.000000 21 H 4.677059 4.744070 2.273077 3.967263 1.773342 22 H 4.927799 4.344600 3.201085 3.330471 1.770437 21 22 21 H 0.000000 22 H 1.758906 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 2.490469 1.786516 -0.517714 2 6 0 1.013409 1.714437 -0.244465 3 6 0 0.333754 0.484674 -0.246110 4 6 0 -1.041214 0.464972 -0.001226 5 6 0 -1.757204 1.624783 0.247877 6 6 0 -1.078466 2.835569 0.269897 7 6 0 0.287978 2.873765 0.027152 8 1 0 0.807956 3.824372 0.039029 9 1 0 -1.621983 3.750106 0.473543 10 1 0 -2.822034 1.579359 0.429066 11 35 0 -1.995958 -1.202214 -0.031232 12 7 0 1.027367 -0.722477 -0.523762 13 6 0 2.027031 -1.236348 0.263493 14 6 0 2.556282 -2.590842 -0.161210 15 1 0 3.591938 -2.473713 -0.485539 16 1 0 2.555719 -3.251001 0.706034 17 1 0 1.985454 -3.053801 -0.967642 18 8 0 2.494005 -0.631086 1.213037 19 1 0 0.610578 -1.338726 -1.205299 20 1 0 2.798784 2.818799 -0.684418 21 1 0 3.058477 1.383217 0.323750 22 1 0 2.757802 1.199727 -1.399524 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7943249 0.6211232 0.3693556 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 972.0836645677 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.42D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.71D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385210/Gau-330996.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999926 0.005303 -0.004524 0.009942 Ang= 1.39 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3053.26449776 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002009644 -0.000455396 -0.000612227 2 6 -0.000584816 0.001951167 -0.001245897 3 6 0.001275513 0.000221694 -0.001035790 4 6 -0.000210118 -0.001586626 0.000424954 5 6 -0.000011083 -0.000021577 -0.000172349 6 6 -0.000276195 0.000107395 -0.000054520 7 6 0.000092803 0.000049993 0.000543198 8 1 0.000043692 -0.000111825 -0.000047689 9 1 -0.000012540 -0.000068051 0.000015661 10 1 0.000092500 0.000062702 0.000036843 11 35 0.000369730 -0.000012114 0.000320538 12 7 -0.001494793 -0.002061476 0.001429364 13 6 -0.002289308 0.003473122 -0.004700654 14 6 0.000749175 -0.000513695 0.000463429 15 1 -0.000081493 0.000067176 -0.000008346 16 1 0.000014530 0.000097076 0.000053317 17 1 0.000006108 0.000142513 0.000073378 18 8 0.004330237 -0.000710159 0.002531563 19 1 0.000526350 0.001388201 0.001453527 20 1 -0.000212167 -0.000783134 0.000164170 21 1 -0.000386171 -0.001109584 0.000583226 22 1 0.000067691 -0.000127403 -0.000215695 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700654 RMS 0.001218456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006102404 RMS 0.001525983 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= -2.35D-04 DEPred=-5.67D-04 R= 4.14D-01 Trust test= 4.14D-01 RLast= 2.20D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00609 0.00703 0.01094 0.01407 0.01593 Eigenvalues --- 0.01847 0.01948 0.02086 0.02177 0.02188 Eigenvalues --- 0.02193 0.02234 0.02237 0.02253 0.03717 Eigenvalues --- 0.06900 0.07228 0.07263 0.07588 0.15549 Eigenvalues --- 0.15871 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.17131 Eigenvalues --- 0.22081 0.22813 0.23534 0.24806 0.24938 Eigenvalues --- 0.24983 0.24996 0.24999 0.30316 0.31795 Eigenvalues --- 0.32438 0.34557 0.34602 0.34672 0.34782 Eigenvalues --- 0.34833 0.35241 0.35580 0.35636 0.35854 Eigenvalues --- 0.42296 0.42584 0.44066 0.45598 0.45996 Eigenvalues --- 0.47042 0.47424 0.47619 0.48485 0.83633 RFO step: Lambda=-7.96184149D-04 EMin= 6.08604269D-03 Quartic linear search produced a step of -0.35446. Iteration 1 RMS(Cart)= 0.05032214 RMS(Int)= 0.00071040 Iteration 2 RMS(Cart)= 0.00127431 RMS(Int)= 0.00014449 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00014449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84187 -0.00001 0.00062 -0.00185 -0.00122 2.84064 R2 2.06011 0.00028 -0.00027 0.00131 0.00103 2.06114 R3 2.06434 -0.00130 -0.00026 -0.00163 -0.00189 2.06245 R4 2.06437 0.00021 -0.00018 0.00092 0.00074 2.06511 R5 2.65522 0.00384 0.00092 0.00302 0.00394 2.65915 R6 2.63484 0.00052 0.00071 -0.00132 -0.00060 2.63424 R7 2.63946 0.00107 0.00071 -0.00044 0.00027 2.63974 R8 2.68275 0.00096 0.00058 -0.00025 0.00033 2.68307 R9 2.61838 -0.00031 0.00052 -0.00196 -0.00145 2.61694 R10 3.63100 0.00048 0.00145 -0.00249 -0.00104 3.62996 R11 2.62337 -0.00059 0.00050 -0.00246 -0.00196 2.62141 R12 2.04296 0.00003 0.00006 -0.00011 -0.00005 2.04291 R13 2.62363 -0.00045 0.00045 -0.00206 -0.00161 2.62202 R14 2.04690 0.00002 -0.00012 0.00039 0.00027 2.04716 R15 2.04769 -0.00002 -0.00008 0.00022 0.00013 2.04782 R16 2.59324 0.00373 -0.00398 0.01617 0.01219 2.60543 R17 1.90663 -0.00016 0.00062 -0.00204 -0.00141 1.90521 R18 2.86288 0.00046 -0.00209 0.00703 0.00494 2.86782 R19 2.30364 -0.00363 0.00472 -0.01619 -0.01147 2.29217 R20 2.06274 0.00001 0.00016 -0.00045 -0.00029 2.06245 R21 2.05965 0.00010 0.00031 -0.00071 -0.00041 2.05924 R22 2.06189 -0.00008 -0.00112 0.00313 0.00201 2.06390 A1 1.92938 -0.00048 -0.00064 -0.00024 -0.00088 1.92850 A2 1.93162 -0.00008 0.00204 -0.00576 -0.00371 1.92791 A3 1.94044 0.00023 -0.00025 0.00128 0.00103 1.94147 A4 1.89686 0.00048 -0.00102 0.00561 0.00459 1.90145 A5 1.89229 -0.00017 0.00046 -0.00316 -0.00270 1.88959 A6 1.87154 0.00004 -0.00064 0.00250 0.00186 1.87340 A7 2.11394 0.00440 0.00072 0.00877 0.00950 2.12344 A8 2.10199 -0.00348 -0.00094 -0.00636 -0.00729 2.09470 A9 2.06723 -0.00091 0.00017 -0.00237 -0.00220 2.06503 A10 2.08095 -0.00143 -0.00056 -0.00150 -0.00210 2.07885 A11 2.10379 0.00610 -0.00002 0.01501 0.01496 2.11876 A12 2.09816 -0.00469 0.00045 -0.01375 -0.01332 2.08484 A13 2.12751 0.00106 0.00036 0.00179 0.00215 2.12965 A14 2.09283 -0.00039 0.00012 -0.00141 -0.00128 2.09155 A15 2.06273 -0.00066 -0.00044 -0.00046 -0.00088 2.06185 A16 2.07176 0.00020 0.00002 -0.00012 -0.00011 2.07165 A17 2.09894 -0.00019 0.00080 -0.00272 -0.00191 2.09703 A18 2.11246 -0.00000 -0.00082 0.00283 0.00202 2.11447 A19 2.09720 -0.00012 -0.00011 -0.00086 -0.00098 2.09622 A20 2.08753 0.00005 -0.00005 0.00067 0.00062 2.08815 A21 2.09845 0.00007 0.00015 0.00017 0.00032 2.09877 A22 2.12146 0.00120 0.00008 0.00294 0.00302 2.12448 A23 2.07362 -0.00066 0.00015 -0.00229 -0.00214 2.07148 A24 2.08806 -0.00054 -0.00026 -0.00064 -0.00089 2.08717 A25 2.16775 0.00535 0.00211 0.00634 0.00775 2.17551 A26 2.03716 -0.00238 0.00175 -0.01605 -0.01501 2.02215 A27 2.04848 -0.00323 -0.00203 -0.00870 -0.01146 2.03703 A28 2.01359 -0.00211 0.00041 -0.00582 -0.00579 2.00779 A29 2.14122 0.00295 -0.00036 0.00934 0.00859 2.14981 A30 2.12758 -0.00078 0.00019 -0.00185 -0.00205 2.12553 A31 1.89527 -0.00009 -0.00024 0.00048 0.00023 1.89551 A32 1.89472 -0.00009 0.00120 -0.00413 -0.00292 1.89180 A33 1.98645 0.00005 -0.00196 0.00606 0.00409 1.99054 A34 1.87749 0.00004 0.00105 -0.00312 -0.00208 1.87541 A35 1.89895 0.00012 -0.00016 0.00133 0.00116 1.90011 A36 1.90798 -0.00002 0.00027 -0.00110 -0.00082 1.90715 D1 2.93144 -0.00093 -0.00653 -0.01655 -0.02310 2.90834 D2 -0.21847 0.00007 0.00330 -0.01051 -0.00719 -0.22566 D3 -1.24920 -0.00070 -0.00689 -0.01345 -0.02036 -1.26956 D4 1.88408 0.00030 0.00294 -0.00741 -0.00445 1.87962 D5 0.82883 -0.00055 -0.00651 -0.01326 -0.01979 0.80904 D6 -2.32108 0.00046 0.00332 -0.00722 -0.00388 -2.32496 D7 -3.12995 0.00169 0.01248 0.01505 0.02759 -3.10236 D8 -0.01377 0.00078 0.00772 0.00400 0.01166 -0.00211 D9 0.01980 0.00072 0.00282 0.00915 0.01197 0.03177 D10 3.13598 -0.00019 -0.00193 -0.00190 -0.00396 3.13202 D11 3.13061 -0.00123 -0.01010 -0.00698 -0.01706 3.11355 D12 -0.00170 -0.00086 -0.00673 -0.00809 -0.01479 -0.01649 D13 -0.01909 -0.00022 -0.00053 -0.00104 -0.00162 -0.02071 D14 3.13179 0.00015 0.00283 -0.00216 0.00065 3.13244 D15 -0.00326 -0.00079 -0.00369 -0.01047 -0.01414 -0.01740 D16 3.12174 -0.00043 0.00103 -0.01630 -0.01523 3.10651 D17 -3.11952 -0.00005 0.00105 0.00011 0.00105 -3.11847 D18 0.00547 0.00032 0.00578 -0.00571 -0.00003 0.00544 D19 1.11910 0.00259 0.03127 -0.01173 0.01948 1.13858 D20 -2.28983 0.00086 0.03943 -0.09431 -0.05480 -2.34463 D21 -2.04816 0.00172 0.02645 -0.02271 0.00366 -2.04449 D22 0.82610 -0.00000 0.03461 -0.10529 -0.07062 0.75548 D23 -0.01456 0.00029 0.00212 0.00322 0.00531 -0.00925 D24 3.13601 0.00029 0.00144 0.00357 0.00502 3.14103 D25 -3.13983 -0.00007 -0.00253 0.00896 0.00638 -3.13344 D26 0.01074 -0.00007 -0.00321 0.00932 0.00609 0.01683 D27 0.01548 0.00024 0.00027 0.00514 0.00542 0.02090 D28 -3.13041 -0.00013 -0.00182 0.00036 -0.00144 -3.13186 D29 -3.13516 0.00024 0.00096 0.00475 0.00569 -3.12947 D30 0.00213 -0.00013 -0.00113 -0.00003 -0.00117 0.00097 D31 0.00133 -0.00027 -0.00104 -0.00623 -0.00725 -0.00592 D32 3.13355 -0.00064 -0.00443 -0.00512 -0.00954 3.12401 D33 -3.13594 0.00011 0.00106 -0.00142 -0.00035 -3.13629 D34 -0.00371 -0.00026 -0.00233 -0.00031 -0.00264 -0.00635 D35 3.06173 -0.00047 0.01225 -0.07342 -0.06124 3.00049 D36 -0.12219 0.00102 0.02121 -0.02959 -0.00824 -0.13042 D37 0.18906 0.00113 0.00355 0.01067 0.01408 0.20314 D38 -2.99485 0.00263 0.01251 0.05450 0.06708 -2.92777 D39 1.98405 0.00083 0.00439 0.01956 0.02388 2.00793 D40 -2.26276 0.00078 0.00616 0.01386 0.01995 -2.24282 D41 -0.13378 0.00071 0.00607 0.01351 0.01950 -0.11428 D42 -1.11559 -0.00076 -0.00448 -0.02419 -0.02860 -1.14419 D43 0.92079 -0.00080 -0.00271 -0.02989 -0.03253 0.88826 D44 3.04977 -0.00087 -0.00281 -0.03025 -0.03298 3.01679 Item Value Threshold Converged? Maximum Force 0.006102 0.000450 NO RMS Force 0.001526 0.000300 NO Maximum Displacement 0.187314 0.001800 NO RMS Displacement 0.049940 0.001200 NO Predicted change in Energy=-5.119702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047259 0.025289 -0.004358 2 6 0 -0.016895 0.002668 1.498369 3 6 0 1.195468 -0.012385 2.212553 4 6 0 1.161714 -0.081035 3.607345 5 6 0 -0.029822 -0.114466 4.312227 6 6 0 -1.222961 -0.067151 3.606199 7 6 0 -1.209563 -0.013017 2.219808 8 1 0 -2.146721 0.007140 1.676069 9 1 0 -2.163974 -0.083214 4.142671 10 1 0 -0.020679 -0.168176 5.391915 11 35 0 2.804109 -0.161199 4.600294 12 7 0 2.447940 -0.009418 1.543824 13 6 0 2.920428 1.028613 0.769127 14 6 0 4.360923 0.885909 0.313413 15 1 0 4.374414 0.791074 -0.773775 16 1 0 4.894454 1.801246 0.568281 17 1 0 4.882969 0.031190 0.749020 18 8 0 2.250165 1.995875 0.475139 19 1 0 3.131465 -0.666076 1.887415 20 1 0 -1.049618 -0.201818 -0.369527 21 1 0 0.251870 1.006419 -0.377275 22 1 0 0.644974 -0.708053 -0.425376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503204 0.000000 3 C 2.541748 1.407163 0.000000 4 C 3.810160 2.417418 1.396889 0.000000 5 C 4.318882 2.816324 2.433185 1.384823 0.000000 6 C 3.798282 2.429489 2.791782 2.384716 1.387190 7 C 2.509847 1.393979 2.405042 2.748244 2.404225 8 H 2.689220 2.137231 3.385030 3.831886 3.383102 9 H 4.657263 3.407294 3.875077 3.368498 2.141105 10 H 5.399805 3.897294 3.407583 2.142507 1.081062 11 Br 5.419216 4.196052 2.882912 1.920894 2.848918 12 N 2.936681 2.465284 1.419822 2.432617 3.716772 13 C 3.226779 3.195656 2.478435 3.518504 4.750174 14 C 4.502634 4.620555 3.799181 4.692538 6.022451 15 H 4.552980 5.006777 4.435020 5.502384 6.788572 16 H 5.282278 5.312372 4.435695 5.168389 6.475769 17 H 4.987460 4.956915 3.967555 4.693650 6.070682 18 O 3.064520 3.187386 2.857289 3.912671 4.937116 19 H 3.763121 3.242028 2.069085 2.679618 4.022154 20 H 1.090711 2.144147 3.426869 4.551933 4.792331 21 H 1.091404 2.144246 2.938630 4.229370 4.829820 22 H 1.092809 2.154992 2.783104 4.113759 4.822092 6 7 8 9 10 6 C 0.000000 7 C 1.387513 0.000000 8 H 2.141087 1.083662 0.000000 9 H 1.083312 2.147843 2.468316 0.000000 10 H 2.155103 3.391133 4.284659 2.482245 0.000000 11 Br 4.149020 4.668858 5.752404 4.989724 2.933622 12 N 4.210967 3.719449 4.596594 5.294261 4.574613 13 C 5.139781 4.499588 5.248042 6.202265 5.608259 14 C 6.552140 5.955899 6.706602 7.627365 6.789751 15 H 7.159004 6.386619 7.010100 8.227170 7.632348 16 H 7.081146 6.578611 7.350113 8.133195 7.162723 17 H 6.742071 6.267704 7.090596 7.822363 6.755885 18 O 5.110990 4.364543 4.972917 6.103934 5.832197 19 H 4.719530 4.402442 5.325142 5.785117 4.739772 20 H 3.981781 2.601131 2.330614 4.649278 5.852697 21 H 4.381295 3.149583 3.311800 5.239610 5.893853 22 H 4.489269 3.304448 3.566670 5.398857 5.880088 11 12 13 14 15 11 Br 0.000000 12 N 3.080893 0.000000 13 C 4.013355 1.378734 0.000000 14 C 4.679472 2.444387 1.517586 0.000000 15 H 5.679199 3.118229 2.133319 1.091399 0.000000 16 H 4.947511 3.196188 2.129338 1.089704 1.758409 17 H 4.380752 2.561782 2.201551 1.092167 1.776219 18 O 4.687933 2.280878 1.212962 2.390289 2.742949 19 H 2.778809 1.008196 2.041341 2.529369 3.278740 20 H 6.289037 3.991346 4.309496 5.560892 5.528958 21 H 5.714320 3.089543 2.904467 4.168440 4.147163 22 H 5.497115 2.759806 3.101699 4.110329 4.034537 16 17 18 19 20 16 H 0.000000 17 H 1.779296 0.000000 18 O 2.653077 3.296461 0.000000 19 H 3.306950 2.202246 3.139616 0.000000 20 H 6.342219 6.041608 4.053626 4.773969 0.000000 21 H 4.804104 4.864842 2.387219 4.027174 1.775885 22 H 5.034085 4.459405 3.270901 3.396086 1.769473 21 22 21 H 0.000000 22 H 1.759619 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 2.476255 1.848013 -0.544872 2 6 0 1.008253 1.740680 -0.239796 3 6 0 0.343165 0.500617 -0.236759 4 6 0 -1.031829 0.467541 0.007365 5 6 0 -1.759323 1.616912 0.267047 6 6 0 -1.094399 2.834039 0.294845 7 6 0 0.268583 2.888419 0.040848 8 1 0 0.776499 3.845647 0.048586 9 1 0 -1.646931 3.741726 0.505500 10 1 0 -2.822824 1.556345 0.451411 11 35 0 -1.971025 -1.207398 -0.040827 12 7 0 1.030311 -0.707950 -0.525011 13 6 0 2.031165 -1.245994 0.255827 14 6 0 2.483389 -2.637120 -0.148317 15 1 0 3.521486 -2.582903 -0.480832 16 1 0 2.455534 -3.277308 0.733067 17 1 0 1.881842 -3.088067 -0.940541 18 8 0 2.515873 -0.667287 1.205266 19 1 0 0.567378 -1.335339 -1.164179 20 1 0 2.752902 2.886706 -0.729891 21 1 0 3.068115 1.466856 0.289145 22 1 0 2.741142 1.260586 -1.427480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7813909 0.6299820 0.3697628 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 971.8804271308 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.37D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.74D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385210/Gau-330996.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.001953 -0.000973 -0.000441 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. SCF Done: E(RB3LYP) = -3053.26490503 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062898 -0.000201036 -0.000290601 2 6 0.000488877 0.000715711 0.000086967 3 6 0.001541753 -0.000027439 -0.001436574 4 6 -0.000884747 -0.000843961 0.000308584 5 6 0.000274292 -0.000017117 0.000619070 6 6 -0.000941442 -0.000107496 0.000494635 7 6 -0.000257029 0.000338212 0.000117997 8 1 0.000032885 -0.000115482 0.000003406 9 1 0.000073994 -0.000001739 -0.000040366 10 1 -0.000153366 -0.000013475 0.000084442 11 35 0.000678225 0.000121999 0.000998842 12 7 -0.002883987 -0.000626844 -0.002605535 13 6 0.004078001 -0.000665271 0.003667906 14 6 -0.000129946 -0.001810757 -0.000825266 15 1 0.000210183 -0.000191003 -0.000205625 16 1 -0.000205264 0.000257908 0.000278972 17 1 -0.000692627 0.000516946 -0.000366421 18 8 -0.002858076 0.002032578 -0.001439214 19 1 0.001013043 0.000580824 0.000756269 20 1 0.000224121 0.000002462 0.000223940 21 1 0.000097424 -0.000196636 -0.000469769 22 1 0.000230788 0.000251617 0.000038341 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078001 RMS 0.001088695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003549126 RMS 0.000655851 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.07D-04 DEPred=-5.12D-04 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 5.0454D-01 4.8856D-01 Trust test= 7.96D-01 RLast= 1.63D-01 DXMaxT set to 4.89D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00605 0.00624 0.00791 0.01559 0.01591 Eigenvalues --- 0.01878 0.02043 0.02160 0.02186 0.02193 Eigenvalues --- 0.02234 0.02237 0.02251 0.02306 0.03819 Eigenvalues --- 0.06865 0.07235 0.07277 0.07636 0.15630 Eigenvalues --- 0.15854 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.16237 0.17371 Eigenvalues --- 0.22074 0.23027 0.23536 0.24738 0.24923 Eigenvalues --- 0.24991 0.24998 0.25446 0.31008 0.31928 Eigenvalues --- 0.33948 0.34563 0.34611 0.34770 0.34829 Eigenvalues --- 0.35068 0.35578 0.35635 0.35795 0.35859 Eigenvalues --- 0.42063 0.42558 0.44696 0.45987 0.46943 Eigenvalues --- 0.47168 0.47611 0.47785 0.49563 0.90045 RFO step: Lambda=-2.49199231D-04 EMin= 6.05046770D-03 Quartic linear search produced a step of -0.16009. Iteration 1 RMS(Cart)= 0.01600923 RMS(Int)= 0.00017751 Iteration 2 RMS(Cart)= 0.00024666 RMS(Int)= 0.00006022 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84064 0.00048 0.00020 0.00039 0.00058 2.84123 R2 2.06114 -0.00028 -0.00017 -0.00002 -0.00018 2.06096 R3 2.06245 0.00001 0.00030 -0.00091 -0.00061 2.06185 R4 2.06511 -0.00004 -0.00012 0.00034 0.00022 2.06533 R5 2.65915 -0.00060 -0.00063 0.00085 0.00022 2.65937 R6 2.63424 0.00077 0.00010 0.00073 0.00083 2.63507 R7 2.63974 0.00201 -0.00004 0.00332 0.00327 2.64301 R8 2.68307 -0.00095 -0.00005 -0.00161 -0.00166 2.68141 R9 2.61694 0.00072 0.00023 0.00033 0.00056 2.61750 R10 3.62996 0.00109 0.00017 0.00396 0.00413 3.63409 R11 2.62141 0.00052 0.00031 -0.00027 0.00004 2.62145 R12 2.04291 0.00008 0.00001 0.00014 0.00014 2.04305 R13 2.62202 0.00051 0.00026 -0.00015 0.00011 2.62213 R14 2.04716 -0.00008 -0.00004 -0.00002 -0.00006 2.04710 R15 2.04782 -0.00003 -0.00002 0.00002 -0.00000 2.04782 R16 2.60543 -0.00038 -0.00195 0.00651 0.00456 2.60999 R17 1.90521 0.00057 0.00023 0.00007 0.00030 1.90551 R18 2.86782 -0.00033 -0.00079 0.00216 0.00137 2.86919 R19 2.29217 0.00355 0.00184 -0.00397 -0.00213 2.29003 R20 2.06245 0.00022 0.00005 0.00030 0.00035 2.06279 R21 2.05924 0.00018 0.00007 0.00013 0.00019 2.05943 R22 2.06390 -0.00088 -0.00032 -0.00064 -0.00097 2.06293 A1 1.92850 -0.00025 0.00014 -0.00126 -0.00112 1.92738 A2 1.92791 0.00075 0.00059 0.00131 0.00190 1.92981 A3 1.94147 -0.00017 -0.00017 -0.00058 -0.00074 1.94073 A4 1.90145 -0.00011 -0.00073 0.00272 0.00199 1.90343 A5 1.88959 0.00018 0.00043 -0.00086 -0.00043 1.88916 A6 1.87340 -0.00041 -0.00030 -0.00129 -0.00159 1.87181 A7 2.12344 -0.00093 -0.00152 0.00205 0.00050 2.12394 A8 2.09470 0.00061 0.00117 -0.00176 -0.00062 2.09408 A9 2.06503 0.00032 0.00035 -0.00041 -0.00007 2.06496 A10 2.07885 -0.00034 0.00034 -0.00200 -0.00166 2.07720 A11 2.11876 -0.00191 -0.00240 0.00199 -0.00041 2.11835 A12 2.08484 0.00225 0.00213 -0.00032 0.00181 2.08665 A13 2.12965 -0.00006 -0.00034 0.00108 0.00073 2.13039 A14 2.09155 0.00093 0.00020 0.00204 0.00224 2.09379 A15 2.06185 -0.00087 0.00014 -0.00304 -0.00291 2.05894 A16 2.07165 0.00007 0.00002 0.00035 0.00037 2.07202 A17 2.09703 0.00012 0.00031 -0.00060 -0.00029 2.09674 A18 2.11447 -0.00019 -0.00032 0.00024 -0.00008 2.11439 A19 2.09622 -0.00026 0.00016 -0.00140 -0.00124 2.09497 A20 2.08815 0.00013 -0.00010 0.00077 0.00067 2.08882 A21 2.09877 0.00013 -0.00005 0.00060 0.00054 2.09931 A22 2.12448 0.00026 -0.00048 0.00220 0.00172 2.12620 A23 2.07148 -0.00014 0.00034 -0.00153 -0.00120 2.07028 A24 2.08717 -0.00012 0.00014 -0.00072 -0.00059 2.08658 A25 2.17551 0.00027 -0.00124 0.00384 0.00254 2.17804 A26 2.02215 0.00033 0.00240 -0.00753 -0.00519 2.01696 A27 2.03703 -0.00067 0.00183 -0.00994 -0.00816 2.02887 A28 2.00779 -0.00065 0.00093 -0.00502 -0.00443 2.00336 A29 2.14981 -0.00048 -0.00138 0.00311 0.00139 2.15120 A30 2.12553 0.00114 0.00033 0.00233 0.00232 2.12785 A31 1.89551 0.00048 -0.00004 0.00267 0.00264 1.89814 A32 1.89180 -0.00049 0.00047 -0.00399 -0.00352 1.88827 A33 1.99054 -0.00040 -0.00066 0.00027 -0.00039 1.99016 A34 1.87541 0.00018 0.00033 0.00033 0.00066 1.87607 A35 1.90011 -0.00010 -0.00019 0.00006 -0.00013 1.89999 A36 1.90715 0.00036 0.00013 0.00068 0.00081 1.90796 D1 2.90834 -0.00026 0.00370 -0.02416 -0.02046 2.88788 D2 -0.22566 -0.00005 0.00115 -0.00684 -0.00569 -0.23135 D3 -1.26956 -0.00006 0.00326 -0.02072 -0.01746 -1.28702 D4 1.87962 0.00014 0.00071 -0.00340 -0.00269 1.87694 D5 0.80904 -0.00020 0.00317 -0.02186 -0.01869 0.79035 D6 -2.32496 0.00000 0.00062 -0.00453 -0.00391 -2.32888 D7 -3.10236 0.00026 -0.00442 0.02404 0.01961 -3.08275 D8 -0.00211 0.00026 -0.00187 0.01479 0.01294 0.01083 D9 0.03177 0.00006 -0.00192 0.00699 0.00507 0.03684 D10 3.13202 0.00006 0.00063 -0.00226 -0.00160 3.13043 D11 3.11355 -0.00025 0.00273 -0.01808 -0.01535 3.09819 D12 -0.01649 -0.00011 0.00237 -0.01253 -0.01017 -0.02666 D13 -0.02071 -0.00005 0.00026 -0.00134 -0.00108 -0.02179 D14 3.13244 0.00009 -0.00010 0.00421 0.00410 3.13655 D15 -0.01740 -0.00006 0.00226 -0.00848 -0.00622 -0.02362 D16 3.10651 0.00011 0.00244 -0.00331 -0.00087 3.10564 D17 -3.11847 0.00003 -0.00017 0.00053 0.00038 -3.11809 D18 0.00544 0.00020 0.00001 0.00570 0.00573 0.01117 D19 1.13858 -0.00006 -0.00312 -0.00004 -0.00315 1.13543 D20 -2.34463 -0.00044 0.00877 -0.04861 -0.03985 -2.38449 D21 -2.04449 -0.00012 -0.00059 -0.00936 -0.00993 -2.05442 D22 0.75548 -0.00050 0.01130 -0.05793 -0.04664 0.70884 D23 -0.00925 0.00004 -0.00085 0.00388 0.00304 -0.00621 D24 3.14103 0.00005 -0.00080 0.00395 0.00314 -3.13902 D25 -3.13344 -0.00015 -0.00102 -0.00126 -0.00226 -3.13571 D26 0.01683 -0.00014 -0.00097 -0.00119 -0.00216 0.01467 D27 0.02090 -0.00002 -0.00087 0.00203 0.00116 0.02206 D28 -3.13186 -0.00004 0.00023 -0.00198 -0.00175 -3.13361 D29 -3.12947 -0.00003 -0.00091 0.00196 0.00105 -3.12841 D30 0.00097 -0.00004 0.00019 -0.00205 -0.00186 -0.00089 D31 -0.00592 0.00002 0.00116 -0.00328 -0.00213 -0.00805 D32 3.12401 -0.00012 0.00153 -0.00889 -0.00736 3.11665 D33 -3.13629 0.00003 0.00006 0.00074 0.00080 -3.13549 D34 -0.00635 -0.00010 0.00042 -0.00486 -0.00444 -0.01079 D35 3.00049 0.00090 0.00980 0.01216 0.02200 3.02248 D36 -0.13042 -0.00028 0.00132 -0.03174 -0.03041 -0.16083 D37 0.20314 0.00110 -0.00225 0.06066 0.05839 0.26153 D38 -2.92777 -0.00007 -0.01074 0.01676 0.00599 -2.92178 D39 2.00793 -0.00061 -0.00382 -0.01820 -0.02201 1.98592 D40 -2.24282 -0.00041 -0.00319 -0.01853 -0.02172 -2.26454 D41 -0.11428 -0.00057 -0.00312 -0.02041 -0.02352 -0.13780 D42 -1.14419 0.00053 0.00458 0.02504 0.02961 -1.11458 D43 0.88826 0.00074 0.00521 0.02470 0.02990 0.91816 D44 3.01679 0.00057 0.00528 0.02283 0.02810 3.04489 Item Value Threshold Converged? Maximum Force 0.003549 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.063416 0.001800 NO RMS Displacement 0.016010 0.001200 NO Predicted change in Energy=-1.438913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042477 0.029526 -0.002778 2 6 0 -0.014036 0.015458 1.500400 3 6 0 1.197094 -0.003690 2.216803 4 6 0 1.158518 -0.088013 3.612347 5 6 0 -0.035157 -0.125657 4.313976 6 6 0 -1.226658 -0.070394 3.605724 7 6 0 -1.208376 -0.005734 2.219782 8 1 0 -2.143915 0.013666 1.673238 9 1 0 -2.169240 -0.091230 4.139204 10 1 0 -0.028594 -0.188607 5.393260 11 35 0 2.797181 -0.175919 4.614986 12 7 0 2.449760 0.002528 1.550329 13 6 0 2.925838 1.043119 0.776968 14 6 0 4.358871 0.879751 0.302629 15 1 0 4.358758 0.770244 -0.783448 16 1 0 4.902015 1.794374 0.539557 17 1 0 4.878434 0.026759 0.743277 18 8 0 2.249696 1.996423 0.456681 19 1 0 3.141379 -0.632517 1.917968 20 1 0 -1.041404 -0.213306 -0.366941 21 1 0 0.246402 1.010760 -0.382499 22 1 0 0.659315 -0.698126 -0.418106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503513 0.000000 3 C 2.542475 1.407279 0.000000 4 C 3.811212 2.417831 1.398621 0.000000 5 C 4.319549 2.817191 2.435457 1.385121 0.000000 6 C 3.799152 2.431092 2.794302 2.385250 1.387210 7 C 2.510047 1.394420 2.405473 2.747398 2.403430 8 H 2.687996 2.136881 3.384982 3.830998 3.382272 9 H 4.657652 3.408749 3.877562 3.369208 2.141504 10 H 5.400463 3.898232 3.409748 2.142662 1.081138 11 Br 5.424907 4.200025 2.888118 1.923078 2.848731 12 N 2.936684 2.464336 1.418943 2.434630 3.718735 13 C 3.232068 3.197233 2.481429 3.527358 4.758566 14 C 4.493108 4.615623 3.800180 4.704579 6.034006 15 H 4.530891 4.990690 4.426805 5.504648 6.789172 16 H 5.277955 5.315573 4.446642 5.196074 6.504492 17 H 4.977144 4.950720 3.965409 4.699203 6.075895 18 O 3.055134 3.184031 2.864691 3.936213 4.960091 19 H 3.776838 3.248211 2.065181 2.664422 4.011003 20 H 1.090613 2.143544 3.424988 4.548636 4.788653 21 H 1.091082 2.145639 2.947761 4.242412 4.840207 22 H 1.092925 2.154824 2.777443 4.106823 4.816909 6 7 8 9 10 6 C 0.000000 7 C 1.387570 0.000000 8 H 2.140777 1.083660 0.000000 9 H 1.083280 2.148197 2.468326 0.000000 10 H 2.155138 3.390618 4.284164 2.482842 0.000000 11 Br 4.149822 4.670167 5.753629 4.989877 2.931019 12 N 4.212602 3.718897 4.595332 5.295869 4.576777 13 C 5.146357 4.502613 5.250282 6.208961 5.617469 14 C 6.558303 5.954309 6.701857 7.634025 6.804833 15 H 7.153207 6.372951 6.992315 8.221277 7.636751 16 H 7.102067 6.587899 7.355357 8.155710 7.197328 17 H 6.743529 6.263416 7.083670 7.824062 6.763700 18 O 5.125743 4.367541 4.971433 6.119335 5.859588 19 H 4.716381 4.405033 5.330269 5.781830 4.724769 20 H 3.979548 2.600404 2.330102 4.646747 5.848616 21 H 4.386881 3.149842 3.306640 5.243616 5.905379 22 H 4.488000 3.305469 3.569098 5.397973 5.874078 11 12 13 14 15 11 Br 0.000000 12 N 3.089445 0.000000 13 C 4.029019 1.381146 0.000000 14 C 4.706351 2.443559 1.518311 0.000000 15 H 5.698845 3.111298 2.136028 1.091583 0.000000 16 H 4.992144 3.200925 2.127445 1.089804 1.759065 17 H 4.400321 2.559370 2.201534 1.091656 1.775872 18 O 4.723380 2.282917 1.211834 2.391507 2.736709 19 H 2.756967 1.008354 2.038650 2.525582 3.278322 20 H 6.289335 3.988826 4.315801 5.550321 5.504780 21 H 5.734941 3.099539 2.919724 4.171206 4.138850 22 H 5.493195 2.751608 3.097944 4.086058 3.996932 16 17 18 19 20 16 H 0.000000 17 H 1.779472 0.000000 18 O 2.661294 3.297269 0.000000 19 H 3.299947 2.198159 3.137162 0.000000 20 H 6.338512 6.027827 4.048777 4.784581 0.000000 21 H 4.810298 4.867376 2.385150 4.046406 1.776802 22 H 5.013000 4.435677 3.248870 3.409133 1.769212 21 22 21 H 0.000000 22 H 1.758424 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 2.466069 1.856219 -0.552131 2 6 0 1.001381 1.740674 -0.232927 3 6 0 0.341531 0.497689 -0.228226 4 6 0 -1.036802 0.462235 0.006476 5 6 0 -1.768945 1.609981 0.261826 6 6 0 -1.108093 2.829298 0.291692 7 6 0 0.255706 2.886349 0.042394 8 1 0 0.759805 3.845618 0.044755 9 1 0 -1.664194 3.735917 0.497338 10 1 0 -2.833152 1.546188 0.441417 11 35 0 -1.976199 -1.215152 -0.039732 12 7 0 1.034309 -0.707496 -0.512809 13 6 0 2.040975 -1.241058 0.267895 14 6 0 2.514230 -2.619337 -0.158304 15 1 0 3.545833 -2.543902 -0.507101 16 1 0 2.511479 -3.266251 0.718719 17 1 0 1.908287 -3.073997 -0.944326 18 8 0 2.547388 -0.648284 1.195638 19 1 0 0.555131 -1.350997 -1.123606 20 1 0 2.730594 2.894497 -0.755702 21 1 0 3.069773 1.491379 0.280271 22 1 0 2.727815 1.258315 -1.428763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7829433 0.6250828 0.3681180 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 970.8845169036 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.38D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.71D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385210/Gau-330996.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.000363 -0.000782 -0.002489 Ang= 0.30 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3053.26501728 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247236 -0.000072206 -0.000095949 2 6 0.000376488 -0.000176857 0.000299659 3 6 0.001271827 -0.000057736 -0.000198148 4 6 -0.000847480 -0.000118362 -0.000081055 5 6 0.000619632 -0.000039165 0.000460253 6 6 -0.000698546 -0.000100190 0.000156385 7 6 -0.000293512 0.000276740 -0.000068805 8 1 0.000001675 0.000000869 0.000001545 9 1 0.000080064 0.000030868 -0.000049956 10 1 -0.000137578 -0.000054354 0.000026042 11 35 0.000292027 0.000080430 0.000335769 12 7 -0.001600524 0.000626894 -0.001055287 13 6 0.002146326 -0.005641824 -0.001593914 14 6 0.000215773 0.000028637 0.001026180 15 1 -0.000365663 -0.000100135 0.000112027 16 1 0.000396579 0.000151215 0.000007414 17 1 -0.000473101 0.000412535 -0.000149532 18 8 -0.002481892 0.003991199 0.000365037 19 1 0.000892160 0.000321803 0.000734505 20 1 0.000161318 0.000163249 0.000129649 21 1 0.000025757 0.000015876 -0.000536891 22 1 0.000171433 0.000260512 0.000175074 ------------------------------------------------------------------- Cartesian Forces: Max 0.005641824 RMS 0.001053916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004428024 RMS 0.000620742 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.12D-04 DEPred=-1.44D-04 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 8.2165D-01 3.7106D-01 Trust test= 7.80D-01 RLast= 1.24D-01 DXMaxT set to 4.89D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00390 0.00610 0.00751 0.01578 0.01863 Eigenvalues --- 0.02000 0.02141 0.02182 0.02193 0.02198 Eigenvalues --- 0.02234 0.02238 0.02254 0.02889 0.04432 Eigenvalues --- 0.06972 0.07233 0.07265 0.07642 0.15554 Eigenvalues --- 0.15963 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16128 0.16745 0.17193 Eigenvalues --- 0.22052 0.22659 0.23468 0.24519 0.24927 Eigenvalues --- 0.24979 0.25047 0.25068 0.31161 0.31899 Eigenvalues --- 0.34157 0.34568 0.34626 0.34789 0.34829 Eigenvalues --- 0.34952 0.35579 0.35635 0.35853 0.36791 Eigenvalues --- 0.41870 0.42631 0.45167 0.46025 0.46386 Eigenvalues --- 0.47098 0.47489 0.47759 0.52802 0.97543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.70282107D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.48217 -0.48217 Iteration 1 RMS(Cart)= 0.01431455 RMS(Int)= 0.00027394 Iteration 2 RMS(Cart)= 0.00034951 RMS(Int)= 0.00008167 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00008167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84123 0.00032 0.00028 0.00053 0.00081 2.84204 R2 2.06096 -0.00023 -0.00009 -0.00032 -0.00040 2.06056 R3 2.06185 0.00021 -0.00029 0.00017 -0.00012 2.06173 R4 2.06533 -0.00013 0.00011 -0.00010 0.00001 2.06534 R5 2.65937 -0.00069 0.00011 -0.00094 -0.00083 2.65854 R6 2.63507 0.00040 0.00040 0.00049 0.00089 2.63597 R7 2.64301 0.00055 0.00158 0.00128 0.00286 2.64587 R8 2.68141 -0.00086 -0.00080 -0.00194 -0.00275 2.67867 R9 2.61750 0.00024 0.00027 0.00017 0.00044 2.61794 R10 3.63409 0.00042 0.00199 0.00203 0.00402 3.63812 R11 2.62145 0.00063 0.00002 0.00067 0.00068 2.62213 R12 2.04305 0.00003 0.00007 0.00006 0.00013 2.04319 R13 2.62213 0.00033 0.00005 0.00024 0.00029 2.62242 R14 2.04710 -0.00009 -0.00003 -0.00014 -0.00017 2.04693 R15 2.04782 -0.00000 -0.00000 0.00004 0.00003 2.04785 R16 2.60999 -0.00094 0.00220 0.00212 0.00431 2.61430 R17 1.90551 0.00068 0.00014 0.00080 0.00095 1.90646 R18 2.86919 -0.00058 0.00066 0.00007 0.00073 2.86992 R19 2.29003 0.00443 -0.00103 0.00043 -0.00060 2.28944 R20 2.06279 -0.00010 0.00017 -0.00024 -0.00007 2.06272 R21 2.05943 0.00033 0.00009 0.00060 0.00069 2.06013 R22 2.06293 -0.00061 -0.00047 -0.00091 -0.00138 2.06155 A1 1.92738 -0.00012 -0.00054 -0.00053 -0.00107 1.92631 A2 1.92981 0.00073 0.00092 0.00273 0.00364 1.93346 A3 1.94073 -0.00032 -0.00036 -0.00157 -0.00193 1.93880 A4 1.90343 -0.00025 0.00096 0.00036 0.00131 1.90475 A5 1.88916 0.00023 -0.00021 0.00056 0.00035 1.88951 A6 1.87181 -0.00030 -0.00077 -0.00159 -0.00235 1.86946 A7 2.12394 -0.00102 0.00024 -0.00190 -0.00168 2.12225 A8 2.09408 0.00067 -0.00030 0.00133 0.00100 2.09508 A9 2.06496 0.00035 -0.00003 0.00057 0.00052 2.06548 A10 2.07720 -0.00005 -0.00080 -0.00068 -0.00148 2.07572 A11 2.11835 -0.00184 -0.00020 -0.00357 -0.00377 2.11458 A12 2.08665 0.00189 0.00087 0.00430 0.00516 2.09181 A13 2.13039 0.00001 0.00035 0.00033 0.00069 2.13107 A14 2.09379 0.00023 0.00108 0.00090 0.00197 2.09577 A15 2.05894 -0.00024 -0.00140 -0.00122 -0.00263 2.05631 A16 2.07202 -0.00004 0.00018 0.00009 0.00026 2.07228 A17 2.09674 0.00016 -0.00014 0.00012 -0.00002 2.09672 A18 2.11439 -0.00012 -0.00004 -0.00021 -0.00025 2.11414 A19 2.09497 -0.00015 -0.00060 -0.00062 -0.00122 2.09376 A20 2.08882 0.00008 0.00032 0.00040 0.00072 2.08954 A21 2.09931 0.00007 0.00026 0.00023 0.00049 2.09980 A22 2.12620 -0.00012 0.00083 0.00028 0.00112 2.12732 A23 2.07028 0.00006 -0.00058 -0.00034 -0.00093 2.06935 A24 2.08658 0.00006 -0.00028 0.00004 -0.00025 2.08633 A25 2.17804 -0.00051 0.00122 -0.00174 -0.00089 2.17716 A26 2.01696 0.00053 -0.00250 -0.00250 -0.00541 2.01155 A27 2.02887 -0.00013 -0.00393 -0.00476 -0.00907 2.01980 A28 2.00336 -0.00000 -0.00214 -0.00106 -0.00347 1.99990 A29 2.15120 -0.00068 0.00067 0.00004 0.00044 2.15163 A30 2.12785 0.00071 0.00112 0.00280 0.00364 2.13149 A31 1.89814 -0.00054 0.00127 -0.00232 -0.00105 1.89709 A32 1.88827 0.00058 -0.00170 0.00198 0.00028 1.88856 A33 1.99016 -0.00034 -0.00019 -0.00085 -0.00104 1.98912 A34 1.87607 0.00012 0.00032 0.00070 0.00102 1.87709 A35 1.89999 0.00024 -0.00006 0.00022 0.00015 1.90014 A36 1.90796 -0.00004 0.00039 0.00035 0.00074 1.90870 D1 2.88788 -0.00006 -0.00987 -0.00928 -0.01914 2.86874 D2 -0.23135 -0.00010 -0.00274 -0.00903 -0.01177 -0.24312 D3 -1.28702 0.00003 -0.00842 -0.00739 -0.01580 -1.30282 D4 1.87694 -0.00001 -0.00130 -0.00713 -0.00843 1.86851 D5 0.79035 -0.00006 -0.00901 -0.00861 -0.01761 0.77274 D6 -2.32888 -0.00010 -0.00189 -0.00835 -0.01024 -2.33912 D7 -3.08275 -0.00007 0.00946 0.00117 0.01062 -3.07213 D8 0.01083 0.00006 0.00624 0.00259 0.00883 0.01967 D9 0.03684 -0.00002 0.00245 0.00093 0.00337 0.04022 D10 3.13043 0.00011 -0.00077 0.00235 0.00159 3.13201 D11 3.09819 -0.00002 -0.00740 -0.00236 -0.00976 3.08843 D12 -0.02666 0.00001 -0.00490 -0.00081 -0.00572 -0.03237 D13 -0.02179 -0.00004 -0.00052 -0.00208 -0.00260 -0.02439 D14 3.13655 -0.00001 0.00198 -0.00053 0.00145 3.13799 D15 -0.02362 0.00007 -0.00300 0.00087 -0.00213 -0.02575 D16 3.10564 0.00010 -0.00042 0.00165 0.00124 3.10688 D17 -3.11809 0.00005 0.00018 -0.00031 -0.00012 -3.11821 D18 0.01117 0.00008 0.00276 0.00047 0.00325 0.01442 D19 1.13543 -0.00010 -0.00152 -0.01675 -0.01827 1.11717 D20 -2.38449 -0.00045 -0.01922 -0.04537 -0.06458 -2.44907 D21 -2.05442 -0.00002 -0.00479 -0.01546 -0.02025 -2.07468 D22 0.70884 -0.00037 -0.02249 -0.04408 -0.06657 0.64227 D23 -0.00621 -0.00005 0.00146 -0.00155 -0.00008 -0.00629 D24 -3.13902 -0.00004 0.00152 -0.00052 0.00099 -3.13803 D25 -3.13571 -0.00008 -0.00109 -0.00233 -0.00341 -3.13911 D26 0.01467 -0.00007 -0.00104 -0.00130 -0.00234 0.01233 D27 0.02206 -0.00002 0.00056 0.00041 0.00097 0.02303 D28 -3.13361 0.00003 -0.00084 0.00133 0.00048 -3.13313 D29 -3.12841 -0.00003 0.00051 -0.00062 -0.00011 -3.12852 D30 -0.00089 0.00002 -0.00090 0.00029 -0.00060 -0.00149 D31 -0.00805 0.00006 -0.00103 0.00141 0.00038 -0.00768 D32 3.11665 0.00003 -0.00355 -0.00016 -0.00372 3.11293 D33 -3.13549 0.00001 0.00038 0.00048 0.00087 -3.13462 D34 -0.01079 -0.00002 -0.00214 -0.00109 -0.00323 -0.01402 D35 3.02248 -0.00025 0.01061 -0.02786 -0.01719 3.00529 D36 -0.16083 0.00065 -0.01466 0.01988 0.00528 -0.15555 D37 0.26153 -0.00002 0.02815 0.00050 0.02860 0.29013 D38 -2.92178 0.00088 0.00289 0.04824 0.05106 -2.87072 D39 1.98592 0.00025 -0.01061 0.01944 0.00884 1.99475 D40 -2.26454 0.00041 -0.01047 0.02010 0.00964 -2.25490 D41 -0.13780 0.00056 -0.01134 0.02144 0.01010 -0.12770 D42 -1.11458 -0.00061 0.01428 -0.02753 -0.01326 -1.12783 D43 0.91816 -0.00045 0.01442 -0.02686 -0.01246 0.90570 D44 3.04489 -0.00030 0.01355 -0.02553 -0.01199 3.03290 Item Value Threshold Converged? Maximum Force 0.004428 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.059842 0.001800 NO RMS Displacement 0.014343 0.001200 NO Predicted change in Energy=-8.616041D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038959 0.032798 -0.002061 2 6 0 -0.011962 0.022575 1.501604 3 6 0 1.199140 -0.005730 2.216888 4 6 0 1.158977 -0.099018 3.613334 5 6 0 -0.035144 -0.134153 4.314792 6 6 0 -1.226749 -0.067097 3.607025 7 6 0 -1.206705 0.005400 2.221340 8 1 0 -2.141716 0.030521 1.674092 9 1 0 -2.169627 -0.085330 4.139892 10 1 0 -0.028988 -0.203264 5.393771 11 35 0 2.796271 -0.197957 4.621254 12 7 0 2.447598 -0.001966 1.545608 13 6 0 2.915857 1.034142 0.757516 14 6 0 4.355685 0.879113 0.300023 15 1 0 4.367132 0.759519 -0.784890 16 1 0 4.888775 1.800618 0.534794 17 1 0 4.876308 0.034520 0.753606 18 8 0 2.235836 1.983312 0.434368 19 1 0 3.153608 -0.600851 1.946455 20 1 0 -1.035211 -0.220898 -0.365504 21 1 0 0.243328 1.013619 -0.387583 22 1 0 0.669948 -0.690459 -0.412965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503942 0.000000 3 C 2.541281 1.406841 0.000000 4 C 3.810972 2.417702 1.400134 0.000000 5 C 4.320082 2.817646 2.437448 1.385353 0.000000 6 C 3.800833 2.432395 2.796638 2.385947 1.387570 7 C 2.511552 1.394893 2.405875 2.746816 2.403033 8 H 2.689067 2.136742 3.384858 3.830406 3.382020 9 H 4.659343 3.409945 3.879803 3.370023 2.142193 10 H 5.401002 3.898751 3.411730 2.142915 1.081207 11 Br 5.428335 4.203216 2.892880 1.925208 2.848667 12 N 2.929070 2.460076 1.417490 2.438330 3.721541 13 C 3.211010 3.185759 2.481576 3.539262 4.767341 14 C 4.485576 4.610183 3.797511 4.706772 6.035268 15 H 4.533716 4.994758 4.430852 5.511236 6.795988 16 H 5.262695 5.302205 4.439114 5.195904 6.502054 17 H 4.973016 4.945183 3.957825 4.691954 6.069009 18 O 3.028146 3.167978 2.865032 3.949880 4.969779 19 H 3.793509 3.256898 2.060885 2.647428 3.999371 20 H 1.090399 2.142991 3.421604 4.545379 4.786735 21 H 1.091019 2.148574 2.955659 4.252495 4.848429 22 H 1.092929 2.153832 2.768578 4.098784 4.812309 6 7 8 9 10 6 C 0.000000 7 C 1.387725 0.000000 8 H 2.140777 1.083677 0.000000 9 H 1.083189 2.148556 2.468678 0.000000 10 H 2.155373 3.390409 4.284190 2.483638 0.000000 11 Br 4.150960 4.671698 5.755144 4.990445 2.928975 12 N 4.213610 3.716262 4.591227 5.296794 4.580650 13 C 5.147195 4.494064 5.237023 6.209335 5.630111 14 C 6.557068 5.949371 6.695102 7.632459 6.807581 15 H 7.159869 6.377600 6.995937 8.227787 7.643865 16 H 7.094124 6.574353 7.338872 8.147059 7.197888 17 H 6.737925 6.257647 7.078134 7.818344 6.756449 18 O 5.124396 4.353906 4.951088 6.117050 5.874200 19 H 4.714861 4.410831 5.339781 5.780464 4.708607 20 H 3.980117 2.602381 2.333992 4.647997 5.846541 21 H 4.391580 3.150489 3.302336 5.246720 5.914306 22 H 4.488470 3.308415 3.575063 5.399803 5.868905 11 12 13 14 15 11 Br 0.000000 12 N 3.101546 0.000000 13 C 4.057197 1.383429 0.000000 14 C 4.718569 2.443067 1.518696 0.000000 15 H 5.710584 3.113791 2.135564 1.091545 0.000000 16 H 5.007198 3.198499 2.128261 1.090171 1.759989 17 H 4.397648 2.554845 2.200597 1.090928 1.775346 18 O 4.754161 2.284957 1.211519 2.393963 2.743479 19 H 2.728473 1.008856 2.035510 2.519130 3.283823 20 H 6.288763 3.978723 4.295024 5.542085 5.506579 21 H 5.750991 3.102813 2.907591 4.171615 4.150685 22 H 5.487000 2.733142 3.064046 4.068975 3.988726 16 17 18 19 20 16 H 0.000000 17 H 1.779645 0.000000 18 O 2.661117 3.297241 0.000000 19 H 3.281865 2.189585 3.131551 0.000000 20 H 6.323817 6.021935 4.024685 4.799555 0.000000 21 H 4.801075 4.870879 2.363472 4.064970 1.777408 22 H 4.990211 4.424923 3.212325 3.426872 1.769268 21 22 21 H 0.000000 22 H 1.756853 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 2.479207 1.829262 -0.559584 2 6 0 1.015280 1.727087 -0.230466 3 6 0 0.345287 0.490035 -0.226467 4 6 0 -1.035383 0.468299 0.005162 5 6 0 -1.757373 1.622830 0.260100 6 6 0 -1.085203 2.836273 0.293198 7 6 0 0.279656 2.879522 0.046076 8 1 0 0.792831 3.833989 0.047283 9 1 0 -1.632659 3.748012 0.498924 10 1 0 -2.822489 1.568783 0.437913 11 35 0 -1.994993 -1.200125 -0.038842 12 7 0 1.032110 -0.716908 -0.510791 13 6 0 2.050789 -1.245172 0.261935 14 6 0 2.498031 -2.637369 -0.148186 15 1 0 3.525703 -2.581764 -0.511875 16 1 0 2.497193 -3.270617 0.739208 17 1 0 1.875244 -3.093853 -0.918823 18 8 0 2.566708 -0.647302 1.180715 19 1 0 0.522408 -1.379357 -1.075730 20 1 0 2.747468 2.862958 -0.779766 21 1 0 3.088660 1.470858 0.271341 22 1 0 2.730199 1.217517 -1.429793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7862973 0.6207513 0.3669848 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 970.3356545617 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.38D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.75D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385210/Gau-330996.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999992 0.000950 -0.000769 0.003687 Ang= 0.45 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3053.26509645 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026958 -0.000171315 0.000048123 2 6 -0.000147456 -0.000398362 0.000234058 3 6 0.000775766 -0.000058615 0.000450756 4 6 -0.000563501 0.000224268 -0.000452037 5 6 0.000726562 0.000025393 0.000066262 6 6 -0.000319634 -0.000020821 -0.000161432 7 6 -0.000221104 0.000097646 -0.000236454 8 1 -0.000019765 0.000067576 0.000012289 9 1 0.000066845 0.000015106 -0.000028505 10 1 -0.000089729 -0.000073365 -0.000034043 11 35 0.000045210 0.000037554 -0.000346366 12 7 -0.000602227 0.000828854 -0.000465758 13 6 0.002997919 -0.004386685 0.001782893 14 6 -0.000572989 0.000420018 0.000116788 15 1 -0.000075341 -0.000086858 0.000013621 16 1 0.000165430 -0.000019549 -0.000088044 17 1 -0.000305204 0.000072456 -0.000090094 18 8 -0.002278192 0.003182710 -0.000917594 19 1 0.000522114 -0.000098109 0.000241366 20 1 0.000021385 0.000169416 0.000000287 21 1 -0.000208459 0.000040121 -0.000305770 22 1 0.000055412 0.000132563 0.000159655 ------------------------------------------------------------------- Cartesian Forces: Max 0.004386685 RMS 0.000893058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004016937 RMS 0.000470054 Search for a local minimum. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.92D-05 DEPred=-8.62D-05 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 8.2165D-01 3.7678D-01 Trust test= 9.19D-01 RLast= 1.26D-01 DXMaxT set to 4.89D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00432 0.00611 0.00822 0.01592 0.01870 Eigenvalues --- 0.02017 0.02093 0.02177 0.02193 0.02208 Eigenvalues --- 0.02234 0.02238 0.02255 0.02944 0.04306 Eigenvalues --- 0.06964 0.07252 0.07274 0.07628 0.15324 Eigenvalues --- 0.15888 0.15990 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16056 0.16581 0.17305 Eigenvalues --- 0.22100 0.23007 0.23518 0.24726 0.24946 Eigenvalues --- 0.24971 0.25000 0.26499 0.31309 0.31871 Eigenvalues --- 0.34306 0.34570 0.34628 0.34776 0.34822 Eigenvalues --- 0.34851 0.35579 0.35635 0.35854 0.36895 Eigenvalues --- 0.41864 0.43105 0.45278 0.45974 0.47063 Eigenvalues --- 0.47156 0.47637 0.50158 0.51414 0.93653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-5.10353137D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94762 0.14994 -0.09755 Iteration 1 RMS(Cart)= 0.00823516 RMS(Int)= 0.00004336 Iteration 2 RMS(Cart)= 0.00006284 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84204 0.00010 0.00001 0.00040 0.00041 2.84245 R2 2.06056 -0.00006 0.00000 -0.00025 -0.00025 2.06031 R3 2.06173 0.00009 -0.00005 0.00038 0.00032 2.06205 R4 2.06534 -0.00011 0.00002 -0.00032 -0.00030 2.06504 R5 2.65854 0.00037 0.00006 0.00016 0.00022 2.65877 R6 2.63597 -0.00000 0.00003 0.00014 0.00018 2.63614 R7 2.64587 -0.00097 0.00017 -0.00153 -0.00136 2.64451 R8 2.67867 -0.00041 -0.00002 -0.00093 -0.00095 2.67772 R9 2.61794 -0.00032 0.00003 -0.00039 -0.00036 2.61758 R10 3.63812 -0.00015 0.00019 -0.00036 -0.00017 3.63795 R11 2.62213 0.00041 -0.00003 0.00092 0.00088 2.62301 R12 2.04319 -0.00003 0.00001 -0.00005 -0.00004 2.04314 R13 2.62242 0.00000 -0.00000 0.00023 0.00023 2.62265 R14 2.04693 -0.00007 0.00000 -0.00019 -0.00019 2.04674 R15 2.04785 0.00001 -0.00000 0.00002 0.00002 2.04787 R16 2.61430 -0.00110 0.00022 -0.00249 -0.00227 2.61203 R17 1.90646 0.00052 -0.00002 0.00106 0.00104 1.90750 R18 2.86992 -0.00077 0.00010 -0.00229 -0.00220 2.86772 R19 2.28944 0.00402 -0.00018 0.00434 0.00416 2.29360 R20 2.06272 -0.00001 0.00004 -0.00004 -0.00000 2.06272 R21 2.06013 0.00005 -0.00002 0.00022 0.00021 2.06033 R22 2.06155 -0.00024 -0.00002 -0.00078 -0.00081 2.06075 A1 1.92631 -0.00003 -0.00005 -0.00022 -0.00027 1.92604 A2 1.93346 0.00043 -0.00001 0.00260 0.00259 1.93605 A3 1.93880 -0.00022 0.00003 -0.00113 -0.00110 1.93770 A4 1.90475 -0.00028 0.00012 -0.00201 -0.00188 1.90286 A5 1.88951 0.00015 -0.00006 0.00108 0.00102 1.89053 A6 1.86946 -0.00006 -0.00003 -0.00039 -0.00042 1.86904 A7 2.12225 0.00012 0.00014 -0.00067 -0.00054 2.12171 A8 2.09508 -0.00021 -0.00011 0.00013 0.00001 2.09509 A9 2.06548 0.00009 -0.00003 0.00060 0.00056 2.06604 A10 2.07572 -0.00003 -0.00008 -0.00012 -0.00021 2.07551 A11 2.11458 0.00032 0.00016 -0.00067 -0.00051 2.11407 A12 2.09181 -0.00029 -0.00009 0.00087 0.00077 2.09258 A13 2.13107 0.00027 0.00004 0.00048 0.00051 2.13159 A14 2.09577 -0.00072 0.00012 -0.00185 -0.00174 2.09403 A15 2.05631 0.00045 -0.00015 0.00137 0.00122 2.05753 A16 2.07228 -0.00006 0.00002 -0.00022 -0.00019 2.07209 A17 2.09672 0.00012 -0.00003 0.00073 0.00070 2.09742 A18 2.11414 -0.00006 0.00001 -0.00051 -0.00051 2.11364 A19 2.09376 -0.00003 -0.00006 0.00010 0.00005 2.09380 A20 2.08954 0.00001 0.00003 -0.00008 -0.00005 2.08949 A21 2.09980 0.00002 0.00003 -0.00001 0.00002 2.09981 A22 2.12732 -0.00024 0.00011 -0.00084 -0.00073 2.12659 A23 2.06935 0.00014 -0.00007 0.00054 0.00047 2.06983 A24 2.08633 0.00010 -0.00004 0.00030 0.00025 2.08658 A25 2.17716 -0.00020 0.00029 -0.00160 -0.00135 2.17581 A26 2.01155 0.00032 -0.00022 0.00230 0.00203 2.01358 A27 2.01980 -0.00016 -0.00032 -0.00063 -0.00100 2.01880 A28 1.99990 0.00043 -0.00025 0.00167 0.00141 2.00131 A29 2.15163 -0.00031 0.00011 -0.00170 -0.00159 2.15004 A30 2.13149 -0.00012 0.00004 0.00006 0.00009 2.13158 A31 1.89709 -0.00012 0.00031 -0.00133 -0.00102 1.89607 A32 1.88856 0.00039 -0.00036 0.00295 0.00259 1.89115 A33 1.98912 -0.00034 0.00002 -0.00220 -0.00218 1.98694 A34 1.87709 -0.00002 0.00001 0.00059 0.00061 1.87770 A35 1.90014 0.00006 -0.00002 -0.00059 -0.00062 1.89952 A36 1.90870 0.00005 0.00004 0.00073 0.00077 1.90947 D1 2.86874 -0.00001 -0.00099 -0.00397 -0.00496 2.86377 D2 -0.24312 -0.00003 0.00006 -0.00637 -0.00631 -0.24943 D3 -1.30282 -0.00010 -0.00088 -0.00493 -0.00580 -1.30862 D4 1.86851 -0.00012 0.00018 -0.00733 -0.00715 1.86136 D5 0.77274 -0.00003 -0.00090 -0.00445 -0.00535 0.76739 D6 -2.33912 -0.00005 0.00015 -0.00685 -0.00670 -2.34582 D7 -3.07213 0.00001 0.00136 -0.00238 -0.00103 -3.07316 D8 0.01967 0.00001 0.00080 -0.00061 0.00019 0.01986 D9 0.04022 0.00002 0.00032 -0.00003 0.00029 0.04051 D10 3.13201 0.00002 -0.00024 0.00174 0.00151 3.13352 D11 3.08843 -0.00003 -0.00099 0.00048 -0.00050 3.08792 D12 -0.03237 -0.00003 -0.00069 0.00042 -0.00027 -0.03264 D13 -0.02439 -0.00005 0.00003 -0.00182 -0.00179 -0.02618 D14 3.13799 -0.00004 0.00032 -0.00188 -0.00155 3.13644 D15 -0.02575 0.00002 -0.00049 0.00201 0.00152 -0.02424 D16 3.10688 0.00001 -0.00015 0.00148 0.00133 3.10821 D17 -3.11821 0.00001 0.00004 0.00031 0.00035 -3.11786 D18 0.01442 -0.00001 0.00039 -0.00022 0.00017 0.01458 D19 1.11717 0.00020 0.00065 0.00536 0.00601 1.12317 D20 -2.44907 0.00007 -0.00050 0.00549 0.00499 -2.44408 D21 -2.07468 0.00021 0.00009 0.00712 0.00721 -2.06747 D22 0.64227 0.00007 -0.00106 0.00725 0.00619 0.64846 D23 -0.00629 -0.00004 0.00030 -0.00209 -0.00179 -0.00808 D24 -3.13803 -0.00005 0.00025 -0.00210 -0.00185 -3.13988 D25 -3.13911 -0.00002 -0.00004 -0.00156 -0.00160 -3.14071 D26 0.01233 -0.00003 -0.00009 -0.00157 -0.00165 0.01068 D27 0.02303 0.00002 0.00006 0.00021 0.00027 0.02330 D28 -3.13313 0.00003 -0.00020 0.00126 0.00107 -3.13206 D29 -3.12852 0.00003 0.00011 0.00023 0.00034 -3.12819 D30 -0.00149 0.00004 -0.00015 0.00128 0.00113 -0.00036 D31 -0.00768 0.00003 -0.00023 0.00176 0.00153 -0.00615 D32 3.11293 0.00003 -0.00052 0.00182 0.00129 3.11422 D33 -3.13462 0.00002 0.00003 0.00070 0.00073 -3.13390 D34 -0.01402 0.00002 -0.00026 0.00076 0.00049 -0.01352 D35 3.00529 0.00027 0.00305 0.00883 0.01188 3.01717 D36 -0.15555 0.00018 -0.00324 0.01043 0.00720 -0.14835 D37 0.29013 0.00030 0.00420 0.00807 0.01225 0.30237 D38 -2.87072 0.00021 -0.00209 0.00966 0.00757 -2.86315 D39 1.99475 -0.00017 -0.00261 -0.00155 -0.00416 1.99059 D40 -2.25490 -0.00005 -0.00262 0.00004 -0.00259 -2.25749 D41 -0.12770 0.00007 -0.00282 0.00166 -0.00117 -0.12887 D42 -1.12783 -0.00008 0.00358 -0.00310 0.00048 -1.12735 D43 0.90570 0.00004 0.00357 -0.00152 0.00206 0.90776 D44 3.03290 0.00016 0.00337 0.00010 0.00348 3.03638 Item Value Threshold Converged? Maximum Force 0.004017 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.040537 0.001800 NO RMS Displacement 0.008244 0.001200 NO Predicted change in Energy=-2.551423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034172 0.030754 -0.001971 2 6 0 -0.010032 0.021309 1.501967 3 6 0 1.200212 -0.005910 2.218978 4 6 0 1.157913 -0.097229 3.614770 5 6 0 -0.036785 -0.133295 4.314825 6 6 0 -1.227927 -0.066958 3.605297 7 6 0 -1.206222 0.005406 2.219510 8 1 0 -2.140447 0.031175 1.670934 9 1 0 -2.171345 -0.084913 4.137014 10 1 0 -0.032515 -0.202585 5.393778 11 35 0 2.795375 -0.192288 4.622622 12 7 0 2.448798 -0.001477 1.549001 13 6 0 2.917954 1.037590 0.767477 14 6 0 4.351311 0.877810 0.295395 15 1 0 4.350454 0.764869 -0.790290 16 1 0 4.894426 1.793390 0.530877 17 1 0 4.868668 0.025750 0.737581 18 8 0 2.238474 1.993778 0.455819 19 1 0 3.155185 -0.602893 1.946763 20 1 0 -1.028265 -0.228630 -0.366912 21 1 0 0.242302 1.012410 -0.390059 22 1 0 0.680042 -0.688649 -0.410019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504161 0.000000 3 C 2.541193 1.406960 0.000000 4 C 3.810284 2.417040 1.399416 0.000000 5 C 4.319913 2.817231 2.436999 1.385165 0.000000 6 C 3.800919 2.432089 2.796688 2.386050 1.388037 7 C 2.511836 1.394987 2.406460 2.747074 2.403574 8 H 2.689796 2.137127 3.385517 3.830687 3.382691 9 H 4.659623 3.409696 3.879755 3.369993 2.142499 10 H 5.400793 3.898311 3.411401 2.143150 1.081184 11 Br 5.426136 4.201717 2.890811 1.925119 2.849448 12 N 2.927745 2.459385 1.416988 2.437817 3.720925 13 C 3.212603 3.185186 2.479190 3.534492 4.762892 14 C 4.476426 4.605511 3.796124 4.708157 6.036021 15 H 4.515010 4.982085 4.424231 5.508184 6.790933 16 H 5.261358 5.304432 4.442339 5.200612 6.507474 17 H 4.958306 4.938221 3.956401 4.697132 6.073339 18 O 3.037754 3.168728 2.861026 3.939403 4.959151 19 H 3.790920 3.256697 2.062137 2.650856 4.002114 20 H 1.090268 2.142890 3.420898 4.544275 4.786521 21 H 1.091191 2.150748 2.960007 4.255385 4.850409 22 H 1.092770 2.153122 2.765562 4.095981 4.811072 6 7 8 9 10 6 C 0.000000 7 C 1.387845 0.000000 8 H 2.141047 1.083686 0.000000 9 H 1.083090 2.148591 2.469004 0.000000 10 H 2.155474 3.390697 4.284575 2.483525 0.000000 11 Br 4.151820 4.671917 5.755409 4.991558 2.931169 12 N 4.213187 3.716019 4.590980 5.296272 4.580357 13 C 5.144082 4.492508 5.236079 6.206026 5.625475 14 C 6.555603 5.945543 6.689680 7.630853 6.810191 15 H 7.150626 6.364929 6.980525 8.217927 7.641276 16 H 7.099025 6.577710 7.341291 8.152139 7.204615 17 H 6.738016 6.253064 7.070988 7.818579 6.764164 18 O 5.116813 4.350880 4.950076 6.108900 5.862154 19 H 4.716951 4.412062 5.340584 5.782511 4.712069 20 H 3.980509 2.603079 2.336079 4.648939 5.846174 21 H 4.391979 3.149941 3.299698 5.246351 5.916461 22 H 4.488831 3.309701 3.578221 5.400964 5.867543 11 12 13 14 15 11 Br 0.000000 12 N 3.098979 0.000000 13 C 4.048428 1.382225 0.000000 14 C 4.721329 2.442178 1.517532 0.000000 15 H 5.712621 3.110605 2.133793 1.091544 0.000000 16 H 5.009123 3.199878 2.129238 1.090281 1.760467 17 H 4.409040 2.552433 2.197725 1.090501 1.774607 18 O 4.738278 2.284803 1.213722 2.394828 2.742894 19 H 2.730986 1.009405 2.034251 2.519963 3.284951 20 H 6.286255 3.976467 4.296836 5.531971 5.486065 21 H 5.752952 3.107498 2.915414 4.167963 4.135018 22 H 5.481650 2.727354 3.061805 4.053347 3.966011 16 17 18 19 20 16 H 0.000000 17 H 1.779871 0.000000 18 O 2.664558 3.297036 0.000000 19 H 3.282051 2.189369 3.131449 0.000000 20 H 6.322409 6.004868 4.035786 4.795250 0.000000 21 H 4.806277 4.862955 2.379767 4.068763 1.776249 22 H 4.980646 4.401357 3.220838 3.418788 1.769686 21 22 21 H 0.000000 22 H 1.756592 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 2.478526 1.828941 -0.560292 2 6 0 1.014244 1.727251 -0.231597 3 6 0 0.344376 0.489996 -0.228192 4 6 0 -1.035461 0.468180 0.004056 5 6 0 -1.758039 1.622223 0.258512 6 6 0 -1.085892 2.836186 0.292569 7 6 0 0.279267 2.879840 0.046496 8 1 0 0.792683 3.834183 0.049584 9 1 0 -1.633543 3.747549 0.498916 10 1 0 -2.823326 1.568499 0.435250 11 35 0 -1.991929 -1.201966 -0.039153 12 7 0 1.031906 -0.715992 -0.512357 13 6 0 2.044825 -1.245411 0.264984 14 6 0 2.507158 -2.628876 -0.153555 15 1 0 3.537053 -2.559926 -0.508563 16 1 0 2.504486 -3.272588 0.726411 17 1 0 1.894976 -3.080643 -0.934792 18 8 0 2.549543 -0.649822 1.194314 19 1 0 0.526028 -1.378376 -1.081772 20 1 0 2.745885 2.861744 -0.785060 21 1 0 3.090152 1.476148 0.271662 22 1 0 2.729405 1.212749 -1.427190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7860896 0.6217172 0.3676009 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 970.5867202977 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.39D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.76D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385210/Gau-330996.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000139 0.000482 -0.000427 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. SCF Done: E(RB3LYP) = -3053.26512761 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091156 -0.000114664 0.000105178 2 6 -0.000109494 -0.000111439 0.000020063 3 6 0.000239993 0.000032288 0.000312671 4 6 -0.000297421 0.000104749 -0.000114430 5 6 0.000249812 0.000038767 -0.000034837 6 6 0.000024598 0.000019608 -0.000120619 7 6 -0.000003427 -0.000008227 -0.000108548 8 1 0.000002304 0.000036092 0.000008417 9 1 0.000017326 0.000000383 0.000013651 10 1 -0.000037266 -0.000035113 -0.000021496 11 35 0.000004255 0.000002273 -0.000149663 12 7 0.000061827 0.000229485 -0.000236417 13 6 0.000761762 -0.001569018 0.000398858 14 6 -0.000356711 0.000518285 0.000171949 15 1 -0.000042492 -0.000036779 0.000001261 16 1 0.000056786 -0.000081631 -0.000105089 17 1 0.000000429 -0.000092622 0.000011904 18 8 -0.000588307 0.000893715 -0.000223638 19 1 0.000050168 -0.000024710 0.000105838 20 1 -0.000033306 0.000050843 -0.000050351 21 1 -0.000101033 0.000099682 -0.000022936 22 1 0.000009042 0.000048034 0.000038231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569018 RMS 0.000287568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001090859 RMS 0.000155729 Search for a local minimum. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.12D-05 DEPred=-2.55D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 8.2165D-01 9.1417D-02 Trust test= 1.22D+00 RLast= 3.05D-02 DXMaxT set to 4.89D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00419 0.00613 0.00823 0.01589 0.01883 Eigenvalues --- 0.01989 0.02047 0.02186 0.02196 0.02209 Eigenvalues --- 0.02235 0.02238 0.02251 0.03114 0.04397 Eigenvalues --- 0.06889 0.07240 0.07277 0.07624 0.15467 Eigenvalues --- 0.15845 0.15993 0.15998 0.16000 0.16000 Eigenvalues --- 0.16003 0.16034 0.16302 0.16536 0.17327 Eigenvalues --- 0.22090 0.23238 0.23547 0.24540 0.24910 Eigenvalues --- 0.24972 0.25145 0.26165 0.30429 0.31969 Eigenvalues --- 0.34365 0.34562 0.34629 0.34795 0.34833 Eigenvalues --- 0.35202 0.35580 0.35639 0.35855 0.37031 Eigenvalues --- 0.41916 0.43047 0.44985 0.45993 0.47121 Eigenvalues --- 0.47270 0.47886 0.48013 0.52677 0.85841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.05044460D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53753 -0.43062 -0.11660 0.00969 Iteration 1 RMS(Cart)= 0.00384191 RMS(Int)= 0.00001129 Iteration 2 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84245 -0.00007 0.00030 -0.00046 -0.00016 2.84229 R2 2.06031 0.00004 -0.00017 0.00026 0.00008 2.06039 R3 2.06205 0.00007 0.00017 0.00003 0.00020 2.06225 R4 2.06504 -0.00004 -0.00016 0.00001 -0.00015 2.06489 R5 2.65877 0.00009 0.00003 0.00028 0.00032 2.65908 R6 2.63614 -0.00014 0.00018 -0.00040 -0.00022 2.63593 R7 2.64451 -0.00039 -0.00046 -0.00028 -0.00074 2.64377 R8 2.67772 -0.00011 -0.00079 0.00034 -0.00045 2.67727 R9 2.61758 -0.00021 -0.00015 -0.00034 -0.00049 2.61709 R10 3.63795 -0.00008 0.00030 -0.00035 -0.00005 3.63790 R11 2.62301 0.00006 0.00055 -0.00031 0.00023 2.62324 R12 2.04314 -0.00002 -0.00001 -0.00004 -0.00005 2.04309 R13 2.62265 -0.00005 0.00015 -0.00019 -0.00004 2.62261 R14 2.04674 -0.00001 -0.00012 0.00007 -0.00005 2.04669 R15 2.04787 -0.00001 0.00001 -0.00004 -0.00003 2.04784 R16 2.61203 -0.00048 -0.00081 -0.00035 -0.00116 2.61087 R17 1.90750 0.00009 0.00066 -0.00031 0.00035 1.90785 R18 2.86772 -0.00038 -0.00112 -0.00053 -0.00165 2.86607 R19 2.29360 0.00109 0.00219 -0.00041 0.00178 2.29539 R20 2.06272 0.00000 -0.00001 0.00006 0.00005 2.06276 R21 2.06033 -0.00006 0.00018 -0.00036 -0.00017 2.06016 R22 2.06075 0.00008 -0.00057 0.00066 0.00009 2.06083 A1 1.92604 0.00006 -0.00025 0.00046 0.00021 1.92625 A2 1.93605 -0.00002 0.00177 -0.00174 0.00003 1.93608 A3 1.93770 -0.00002 -0.00079 0.00079 0.00000 1.93771 A4 1.90286 -0.00008 -0.00089 -0.00019 -0.00109 1.90178 A5 1.89053 0.00003 0.00059 -0.00002 0.00057 1.89110 A6 1.86904 0.00004 -0.00046 0.00072 0.00026 1.86930 A7 2.12171 0.00002 -0.00048 0.00060 0.00013 2.12184 A8 2.09509 -0.00004 0.00012 -0.00040 -0.00028 2.09481 A9 2.06604 0.00002 0.00036 -0.00017 0.00019 2.06623 A10 2.07551 0.00002 -0.00025 0.00009 -0.00016 2.07536 A11 2.11407 -0.00003 -0.00067 0.00043 -0.00025 2.11382 A12 2.09258 0.00001 0.00095 -0.00055 0.00040 2.09299 A13 2.13159 0.00007 0.00034 0.00002 0.00036 2.13195 A14 2.09403 -0.00027 -0.00074 -0.00038 -0.00112 2.09291 A15 2.05753 0.00020 0.00040 0.00035 0.00075 2.05829 A16 2.07209 -0.00004 -0.00008 -0.00013 -0.00021 2.07187 A17 2.09742 0.00006 0.00038 0.00011 0.00049 2.09790 A18 2.11364 -0.00002 -0.00030 0.00003 -0.00027 2.11337 A19 2.09380 0.00004 -0.00009 0.00028 0.00019 2.09399 A20 2.08949 -0.00004 0.00004 -0.00030 -0.00026 2.08923 A21 2.09981 0.00000 0.00006 0.00002 0.00007 2.09988 A22 2.12659 -0.00011 -0.00029 -0.00006 -0.00035 2.12623 A23 2.06983 0.00006 0.00017 0.00004 0.00021 2.07004 A24 2.08658 0.00005 0.00012 0.00005 0.00016 2.08674 A25 2.17581 -0.00033 -0.00084 -0.00079 -0.00166 2.17415 A26 2.01358 0.00012 0.00056 -0.00035 0.00018 2.01376 A27 2.01880 0.00019 -0.00143 0.00158 0.00012 2.01892 A28 2.00131 0.00036 0.00043 0.00106 0.00149 2.00280 A29 2.15004 -0.00018 -0.00082 -0.00002 -0.00085 2.14920 A30 2.13158 -0.00018 0.00041 -0.00106 -0.00065 2.13093 A31 1.89607 -0.00010 -0.00069 -0.00028 -0.00097 1.89510 A32 1.89115 0.00022 0.00146 0.00055 0.00200 1.89315 A33 1.98694 -0.00006 -0.00128 0.00048 -0.00080 1.98613 A34 1.87770 -0.00004 0.00043 -0.00046 -0.00003 1.87766 A35 1.89952 0.00000 -0.00031 -0.00034 -0.00066 1.89886 A36 1.90947 -0.00002 0.00049 0.00001 0.00050 1.90997 D1 2.86377 0.00003 -0.00452 -0.00171 -0.00622 2.85755 D2 -0.24943 -0.00001 -0.00460 -0.00316 -0.00775 -0.25719 D3 -1.30862 -0.00005 -0.00464 -0.00279 -0.00743 -1.31605 D4 1.86136 -0.00009 -0.00472 -0.00424 -0.00896 1.85240 D5 0.76739 -0.00002 -0.00458 -0.00250 -0.00708 0.76030 D6 -2.34582 -0.00007 -0.00466 -0.00396 -0.00861 -2.35443 D7 -3.07316 -0.00007 0.00039 -0.00232 -0.00193 -3.07508 D8 0.01986 -0.00005 0.00092 -0.00289 -0.00197 0.01789 D9 0.04051 -0.00002 0.00047 -0.00089 -0.00043 0.04008 D10 3.13352 -0.00001 0.00100 -0.00147 -0.00047 3.13305 D11 3.08792 0.00005 -0.00117 0.00261 0.00144 3.08937 D12 -0.03264 0.00002 -0.00066 0.00112 0.00046 -0.03218 D13 -0.02618 0.00001 -0.00123 0.00119 -0.00004 -0.02622 D14 3.13644 -0.00002 -0.00072 -0.00030 -0.00102 3.13542 D15 -0.02424 0.00003 0.00065 0.00009 0.00074 -0.02350 D16 3.10821 0.00000 0.00086 -0.00079 0.00007 3.10828 D17 -3.11786 0.00001 0.00017 0.00063 0.00080 -3.11706 D18 0.01458 -0.00001 0.00038 -0.00025 0.00013 0.01471 D19 1.12317 -0.00003 0.00131 -0.00138 -0.00007 1.12310 D20 -2.44408 -0.00005 -0.00384 0.00018 -0.00366 -2.44774 D21 -2.06747 -0.00002 0.00181 -0.00194 -0.00013 -2.06760 D22 0.64846 -0.00003 -0.00334 -0.00038 -0.00372 0.64474 D23 -0.00808 -0.00001 -0.00100 0.00046 -0.00054 -0.00862 D24 -3.13988 -0.00003 -0.00092 -0.00038 -0.00129 -3.14117 D25 -3.14071 0.00001 -0.00120 0.00133 0.00013 -3.14058 D26 0.01068 -0.00000 -0.00112 0.00049 -0.00063 0.01005 D27 0.02330 -0.00000 0.00024 -0.00019 0.00005 0.02335 D28 -3.13206 0.00001 0.00064 -0.00044 0.00020 -3.13186 D29 -3.12819 0.00001 0.00016 0.00066 0.00082 -3.12737 D30 -0.00036 0.00002 0.00056 0.00041 0.00097 0.00061 D31 -0.00615 0.00001 0.00088 -0.00065 0.00023 -0.00591 D32 3.11422 0.00004 0.00037 0.00086 0.00123 3.11545 D33 -3.13390 -0.00000 0.00048 -0.00039 0.00008 -3.13381 D34 -0.01352 0.00003 -0.00004 0.00111 0.00108 -0.01245 D35 3.01717 0.00001 0.00434 -0.00140 0.00295 3.02012 D36 -0.14835 0.00002 0.00473 -0.00225 0.00249 -0.14587 D37 0.30237 0.00004 0.00908 -0.00254 0.00653 0.30891 D38 -2.86315 0.00005 0.00947 -0.00339 0.00607 -2.85708 D39 1.99059 -0.00005 -0.00108 -0.00282 -0.00390 1.98669 D40 -2.25749 -0.00003 -0.00015 -0.00322 -0.00337 -2.26086 D41 -0.12887 0.00006 0.00068 -0.00249 -0.00181 -0.13068 D42 -1.12735 -0.00006 -0.00144 -0.00199 -0.00344 -1.13079 D43 0.90776 -0.00004 -0.00052 -0.00240 -0.00292 0.90484 D44 3.03638 0.00005 0.00031 -0.00167 -0.00136 3.03502 Item Value Threshold Converged? Maximum Force 0.001091 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.015130 0.001800 NO RMS Displacement 0.003842 0.001200 NO Predicted change in Energy=-5.248814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031789 0.031980 -0.001670 2 6 0 -0.008704 0.020862 1.502188 3 6 0 1.201100 -0.006660 2.220258 4 6 0 1.157434 -0.097178 3.615667 5 6 0 -0.037480 -0.133062 4.314848 6 6 0 -1.228124 -0.066659 3.604252 7 6 0 -1.205510 0.005511 2.218490 8 1 0 -2.139277 0.032483 1.669221 9 1 0 -2.171828 -0.084289 4.135420 10 1 0 -0.034422 -0.202950 5.393739 11 35 0 2.794998 -0.192428 4.623290 12 7 0 2.449843 -0.003346 1.551072 13 6 0 2.917870 1.035683 0.769906 14 6 0 4.349010 0.877218 0.293475 15 1 0 4.343513 0.762044 -0.791986 16 1 0 4.893408 1.793006 0.524717 17 1 0 4.867874 0.025461 0.734589 18 8 0 2.237040 1.992928 0.460770 19 1 0 3.156941 -0.602496 1.951454 20 1 0 -1.023833 -0.233540 -0.367902 21 1 0 0.237289 1.016340 -0.388404 22 1 0 0.688048 -0.681494 -0.410036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504077 0.000000 3 C 2.541353 1.407127 0.000000 4 C 3.809996 2.416734 1.399024 0.000000 5 C 4.319676 2.817015 2.436671 1.384904 0.000000 6 C 3.800476 2.431731 2.796456 2.385780 1.388161 7 C 2.511460 1.394873 2.406641 2.747026 2.403792 8 H 2.689495 2.137143 3.385748 3.830636 3.382943 9 H 4.659270 3.409410 3.879499 3.369614 2.142433 10 H 5.400523 3.898067 3.411162 2.143186 1.081157 11 Br 5.425066 4.200894 2.889565 1.925095 2.849841 12 N 2.927585 2.459152 1.416750 2.437557 3.720492 13 C 3.209867 3.182913 2.477358 3.532828 4.760953 14 C 4.471347 4.602608 3.795138 4.708776 6.036008 15 H 4.505648 4.975377 4.420326 5.506067 6.787788 16 H 5.256983 5.303456 4.443738 5.204256 6.510645 17 H 4.954677 4.936622 3.956448 4.699257 6.075021 18 O 3.034264 3.164958 2.857853 3.935413 4.954512 19 H 3.792790 3.257564 2.062181 2.650091 4.001290 20 H 1.090311 2.143000 3.420581 4.543716 4.786558 21 H 1.091298 2.150773 2.963204 4.256663 4.849454 22 H 1.092691 2.152990 2.763524 4.094879 4.811621 6 7 8 9 10 6 C 0.000000 7 C 1.387824 0.000000 8 H 2.141115 1.083672 0.000000 9 H 1.083064 2.148594 2.469177 0.000000 10 H 2.155404 3.390739 4.284610 2.483134 0.000000 11 Br 4.152080 4.671864 5.755361 4.991901 2.932460 12 N 4.212719 3.715795 4.590781 5.295777 4.580121 13 C 5.141784 4.490202 5.233538 6.203713 5.624063 14 C 6.554126 5.942916 6.686114 7.629310 6.811310 15 H 7.145404 6.358220 6.972544 8.212508 7.639419 16 H 7.100356 6.577295 7.339482 8.153465 7.209351 17 H 6.738297 6.252068 7.069212 7.818894 6.767005 18 O 5.111824 4.346327 4.945286 6.103770 5.857953 19 H 4.716742 4.412705 5.341609 5.782217 4.711026 20 H 3.980904 2.603762 2.337703 4.649740 5.846058 21 H 4.388806 3.146321 3.293912 5.242157 5.915545 22 H 4.490461 3.311599 3.581458 5.403399 5.868115 11 12 13 14 15 11 Br 0.000000 12 N 3.097323 0.000000 13 C 4.046223 1.381612 0.000000 14 C 4.722964 2.442085 1.516660 0.000000 15 H 5.712629 3.108332 2.132332 1.091568 0.000000 16 H 5.014337 3.201765 2.129884 1.090188 1.760390 17 H 4.412061 2.552322 2.196431 1.090546 1.774244 18 O 4.734308 2.284547 1.214666 2.394413 2.742572 19 H 2.727245 1.009591 2.033923 2.521800 3.285786 20 H 6.284677 3.975158 4.294481 5.526179 5.475349 21 H 5.755004 3.113956 2.920201 4.170200 4.133839 22 H 5.478393 2.722085 3.051732 4.040687 3.948685 16 17 18 19 20 16 H 0.000000 17 H 1.780144 0.000000 18 O 2.664648 3.296542 0.000000 19 H 3.284712 2.191434 3.131227 0.000000 20 H 6.318023 5.999566 4.034496 4.795250 0.000000 21 H 4.807957 4.866752 2.381980 4.076755 1.775683 22 H 4.968095 4.391002 3.210952 3.417354 1.770022 21 22 21 H 0.000000 22 H 1.756785 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 2.481055 1.823940 -0.559296 2 6 0 1.016291 1.724901 -0.232333 3 6 0 0.344177 0.488674 -0.228701 4 6 0 -1.035197 0.469484 0.004166 5 6 0 -1.755872 1.624500 0.258185 6 6 0 -1.081551 2.837411 0.291784 7 6 0 0.283642 2.878861 0.045642 8 1 0 0.798896 3.832194 0.049507 9 1 0 -1.627800 3.749611 0.498011 10 1 0 -2.821348 1.573068 0.434302 11 35 0 -1.993005 -1.199867 -0.038987 12 7 0 1.029627 -0.718106 -0.513341 13 6 0 2.041545 -1.247130 0.264480 14 6 0 2.507152 -2.628839 -0.153069 15 1 0 3.536310 -2.556109 -0.509531 16 1 0 2.507954 -3.273384 0.726176 17 1 0 1.895838 -3.081735 -0.934395 18 8 0 2.544411 -0.650640 1.195469 19 1 0 0.521227 -1.381252 -1.079948 20 1 0 2.749295 2.855080 -0.790761 21 1 0 3.091328 1.477826 0.276589 22 1 0 2.733339 1.201112 -1.420928 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7866952 0.6219148 0.3678162 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 970.7847091678 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.39D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.75D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385210/Gau-330996.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000135 0.000096 0.000530 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3053.26513360 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029435 -0.000064421 0.000034198 2 6 -0.000011334 -0.000010211 -0.000042629 3 6 -0.000078294 -0.000027765 0.000073919 4 6 -0.000035414 0.000020193 -0.000003464 5 6 -0.000001894 0.000007110 -0.000020842 6 6 0.000044993 0.000013200 -0.000030011 7 6 0.000028946 0.000037743 0.000006299 8 1 -0.000000426 -0.000005555 0.000003304 9 1 -0.000005952 -0.000003575 0.000014918 10 1 -0.000004202 0.000002365 -0.000003664 11 35 0.000001681 -0.000004869 -0.000007564 12 7 0.000197469 0.000035853 -0.000076462 13 6 -0.000073857 -0.000054349 0.000017727 14 6 -0.000111766 0.000177767 0.000067879 15 1 0.000009062 -0.000027989 -0.000021712 16 1 -0.000018648 -0.000037614 -0.000042289 17 1 0.000069600 -0.000058034 0.000012675 18 8 0.000075260 -0.000033303 0.000014539 19 1 -0.000061927 -0.000021541 0.000003010 20 1 -0.000016529 -0.000028188 -0.000014782 21 1 -0.000020849 0.000039672 0.000033243 22 1 -0.000015352 0.000043512 -0.000018291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197469 RMS 0.000049782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091762 RMS 0.000031294 Search for a local minimum. Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.99D-06 DEPred=-5.25D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 8.2165D-01 7.2091D-02 Trust test= 1.14D+00 RLast= 2.40D-02 DXMaxT set to 4.89D-01 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00371 0.00609 0.00773 0.01584 0.01874 Eigenvalues --- 0.02022 0.02070 0.02190 0.02195 0.02215 Eigenvalues --- 0.02235 0.02239 0.02255 0.02991 0.04417 Eigenvalues --- 0.06845 0.07207 0.07271 0.07629 0.15463 Eigenvalues --- 0.15858 0.15994 0.15998 0.16000 0.16003 Eigenvalues --- 0.16016 0.16063 0.16363 0.16684 0.17389 Eigenvalues --- 0.22108 0.22620 0.23526 0.24200 0.24828 Eigenvalues --- 0.24970 0.25029 0.26153 0.30410 0.31922 Eigenvalues --- 0.34374 0.34550 0.34634 0.34788 0.34831 Eigenvalues --- 0.35021 0.35580 0.35643 0.35853 0.37157 Eigenvalues --- 0.41947 0.43299 0.45425 0.46236 0.47058 Eigenvalues --- 0.47296 0.47702 0.48001 0.53392 0.89864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.55516407D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71552 -0.76026 0.01449 0.01258 0.01767 Iteration 1 RMS(Cart)= 0.00213315 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84229 -0.00003 -0.00017 0.00006 -0.00011 2.84219 R2 2.06039 0.00003 0.00009 -0.00000 0.00008 2.06047 R3 2.06225 0.00002 0.00014 -0.00005 0.00009 2.06235 R4 2.06489 -0.00003 -0.00010 -0.00004 -0.00014 2.06475 R5 2.65908 0.00002 0.00024 -0.00015 0.00009 2.65917 R6 2.63593 -0.00003 -0.00020 0.00013 -0.00007 2.63586 R7 2.64377 -0.00003 -0.00061 0.00050 -0.00012 2.64366 R8 2.67727 0.00009 -0.00017 0.00033 0.00017 2.67744 R9 2.61709 -0.00004 -0.00036 0.00024 -0.00012 2.61696 R10 3.63790 -0.00000 -0.00022 0.00028 0.00006 3.63796 R11 2.62324 -0.00004 0.00011 -0.00015 -0.00005 2.62320 R12 2.04309 -0.00000 -0.00004 0.00003 -0.00002 2.04307 R13 2.62261 -0.00003 -0.00005 -0.00000 -0.00005 2.62255 R14 2.04669 0.00001 -0.00002 0.00005 0.00003 2.04673 R15 2.04784 -0.00000 -0.00002 0.00001 -0.00001 2.04784 R16 2.61087 -0.00007 -0.00094 0.00058 -0.00036 2.61051 R17 1.90785 -0.00003 0.00017 -0.00017 0.00000 1.90785 R18 2.86607 -0.00006 -0.00113 0.00066 -0.00046 2.86561 R19 2.29539 -0.00007 0.00115 -0.00089 0.00025 2.29564 R20 2.06276 0.00002 0.00003 0.00007 0.00010 2.06286 R21 2.06016 -0.00005 -0.00016 -0.00001 -0.00017 2.05999 R22 2.06083 0.00008 0.00016 0.00008 0.00024 2.06107 A1 1.92625 0.00001 0.00022 -0.00016 0.00006 1.92631 A2 1.93608 -0.00007 -0.00024 -0.00024 -0.00048 1.93560 A3 1.93771 0.00006 0.00012 0.00036 0.00049 1.93819 A4 1.90178 0.00001 -0.00077 0.00060 -0.00017 1.90161 A5 1.89110 -0.00002 0.00036 -0.00029 0.00007 1.89117 A6 1.86930 0.00001 0.00031 -0.00027 0.00004 1.86934 A7 2.12184 0.00005 0.00016 0.00007 0.00023 2.12207 A8 2.09481 -0.00003 -0.00022 0.00006 -0.00016 2.09465 A9 2.06623 -0.00002 0.00010 -0.00014 -0.00004 2.06619 A10 2.07536 -0.00000 -0.00003 0.00000 -0.00003 2.07533 A11 2.11382 0.00002 -0.00003 0.00003 -0.00000 2.11382 A12 2.09299 -0.00002 0.00007 -0.00001 0.00005 2.09304 A13 2.13195 0.00001 0.00020 -0.00011 0.00009 2.13203 A14 2.09291 -0.00002 -0.00082 0.00064 -0.00018 2.09273 A15 2.05829 0.00001 0.00062 -0.00052 0.00010 2.05838 A16 2.07187 -0.00001 -0.00016 0.00010 -0.00006 2.07181 A17 2.09790 0.00001 0.00032 -0.00019 0.00013 2.09804 A18 2.11337 -0.00000 -0.00016 0.00009 -0.00007 2.11330 A19 2.09399 0.00001 0.00019 -0.00014 0.00005 2.09404 A20 2.08923 -0.00002 -0.00021 0.00010 -0.00012 2.08911 A21 2.09988 0.00000 0.00003 0.00004 0.00007 2.09995 A22 2.12623 0.00001 -0.00028 0.00028 0.00000 2.12623 A23 2.07004 -0.00000 0.00018 -0.00015 0.00003 2.07006 A24 2.08674 -0.00001 0.00012 -0.00015 -0.00003 2.08672 A25 2.17415 -0.00008 -0.00115 0.00055 -0.00057 2.17357 A26 2.01376 -0.00001 0.00029 -0.00038 -0.00007 2.01369 A27 2.01892 0.00009 0.00055 -0.00001 0.00056 2.01948 A28 2.00280 0.00008 0.00119 -0.00065 0.00054 2.00333 A29 2.14920 0.00000 -0.00057 0.00044 -0.00013 2.14907 A30 2.13093 -0.00008 -0.00062 0.00021 -0.00041 2.13051 A31 1.89510 -0.00000 -0.00067 0.00047 -0.00019 1.89491 A32 1.89315 0.00002 0.00137 -0.00097 0.00041 1.89356 A33 1.98613 0.00005 -0.00044 0.00068 0.00024 1.98637 A34 1.87766 -0.00002 -0.00009 -0.00004 -0.00013 1.87753 A35 1.89886 -0.00003 -0.00045 0.00003 -0.00042 1.89844 A36 1.90997 -0.00002 0.00028 -0.00020 0.00008 1.91005 D1 2.85755 -0.00000 -0.00329 -0.00105 -0.00434 2.85321 D2 -0.25719 -0.00002 -0.00481 -0.00073 -0.00554 -0.26273 D3 -1.31605 -0.00002 -0.00427 -0.00056 -0.00483 -1.32088 D4 1.85240 -0.00004 -0.00579 -0.00024 -0.00603 1.84637 D5 0.76030 -0.00002 -0.00397 -0.00081 -0.00478 0.75553 D6 -2.35443 -0.00004 -0.00548 -0.00049 -0.00598 -2.36041 D7 -3.07508 -0.00002 -0.00200 0.00072 -0.00128 -3.07636 D8 0.01789 -0.00001 -0.00192 0.00119 -0.00072 0.01716 D9 0.04008 -0.00000 -0.00051 0.00041 -0.00010 0.03998 D10 3.13305 0.00000 -0.00043 0.00088 0.00046 3.13351 D11 3.08937 0.00002 0.00162 -0.00042 0.00120 3.09056 D12 -0.03218 0.00002 0.00069 0.00032 0.00101 -0.03117 D13 -0.02622 0.00000 0.00015 -0.00012 0.00003 -0.02619 D14 3.13542 0.00000 -0.00078 0.00063 -0.00015 3.13527 D15 -0.02350 0.00000 0.00063 -0.00054 0.00009 -0.02341 D16 3.10828 -0.00000 -0.00003 0.00011 0.00007 3.10835 D17 -3.11706 -0.00001 0.00055 -0.00101 -0.00045 -3.11752 D18 0.01471 -0.00001 -0.00011 -0.00036 -0.00047 0.01424 D19 1.12310 -0.00001 0.00029 -0.00037 -0.00008 1.12302 D20 -2.44774 0.00000 -0.00018 0.00002 -0.00017 -2.44791 D21 -2.06760 -0.00000 0.00037 0.00011 0.00048 -2.06712 D22 0.64474 0.00001 -0.00010 0.00049 0.00039 0.64514 D23 -0.00862 0.00000 -0.00036 0.00034 -0.00002 -0.00863 D24 -3.14117 0.00000 -0.00093 0.00083 -0.00010 -3.14127 D25 -3.14058 0.00000 0.00031 -0.00030 0.00000 -3.14058 D26 0.01005 0.00000 -0.00027 0.00018 -0.00008 0.00997 D27 0.02335 -0.00000 -0.00002 -0.00003 -0.00005 0.02330 D28 -3.13186 -0.00000 0.00011 -0.00016 -0.00005 -3.13190 D29 -3.12737 -0.00000 0.00056 -0.00052 0.00003 -3.12733 D30 0.00061 -0.00000 0.00069 -0.00065 0.00004 0.00065 D31 -0.00591 -0.00000 0.00013 -0.00008 0.00005 -0.00587 D32 3.11545 0.00000 0.00106 -0.00083 0.00023 3.11568 D33 -3.13381 -0.00000 -0.00001 0.00005 0.00004 -3.13377 D34 -0.01245 0.00000 0.00092 -0.00070 0.00023 -0.01222 D35 3.02012 -0.00001 0.00171 -0.00124 0.00047 3.02059 D36 -0.14587 -0.00001 0.00183 -0.00149 0.00034 -0.14553 D37 0.30891 -0.00001 0.00223 -0.00154 0.00069 0.30960 D38 -2.85708 -0.00000 0.00236 -0.00180 0.00056 -2.85652 D39 1.98669 -0.00002 -0.00248 -0.00132 -0.00380 1.98289 D40 -2.26086 -0.00003 -0.00221 -0.00164 -0.00384 -2.26470 D41 -0.13068 -0.00000 -0.00114 -0.00215 -0.00328 -0.13397 D42 -1.13079 -0.00002 -0.00260 -0.00108 -0.00368 -1.13447 D43 0.90484 -0.00003 -0.00233 -0.00139 -0.00372 0.90112 D44 3.03502 -0.00001 -0.00126 -0.00190 -0.00316 3.03186 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.008847 0.001800 NO RMS Displacement 0.002133 0.001200 NO Predicted change in Energy=-7.731668D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031482 0.032588 -0.001682 2 6 0 -0.008363 0.020288 1.502111 3 6 0 1.201335 -0.007651 2.220433 4 6 0 1.157330 -0.097705 3.615800 5 6 0 -0.037631 -0.132848 4.314806 6 6 0 -1.228090 -0.066129 3.603976 7 6 0 -1.205246 0.005676 2.218227 8 1 0 -2.138934 0.033113 1.668854 9 1 0 -2.171856 -0.083227 4.135084 10 1 0 -0.034886 -0.202490 5.393705 11 35 0 2.794845 -0.193372 4.623520 12 7 0 2.450285 -0.004536 1.551445 13 6 0 2.917951 1.034734 0.770719 14 6 0 4.348619 0.877228 0.293334 15 1 0 4.341972 0.758890 -0.791831 16 1 0 4.892078 1.794336 0.521103 17 1 0 4.869438 0.027266 0.735916 18 8 0 2.236774 1.992123 0.462264 19 1 0 3.157162 -0.603831 1.952004 20 1 0 -1.022347 -0.237047 -0.368229 21 1 0 0.232793 1.018821 -0.387088 22 1 0 0.691657 -0.676812 -0.411116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504020 0.000000 3 C 2.541505 1.407173 0.000000 4 C 3.810043 2.416702 1.398963 0.000000 5 C 4.319661 2.817013 2.436618 1.384838 0.000000 6 C 3.800313 2.431674 2.796376 2.385659 1.388137 7 C 2.511263 1.394835 2.406618 2.746937 2.403779 8 H 2.689246 2.137124 3.385748 3.830544 3.382909 9 H 4.659125 3.409394 3.879435 3.369473 2.142354 10 H 5.400507 3.898057 3.411138 2.143200 1.081149 11 Br 5.425097 4.200812 2.889394 1.925125 2.849893 12 N 2.927926 2.459268 1.416839 2.437617 3.720531 13 C 3.209370 3.182349 2.476895 3.532236 4.760174 14 C 4.470541 4.602041 3.795013 4.708885 6.035866 15 H 4.503215 4.973239 4.418701 5.504808 6.786299 16 H 5.255331 5.303201 4.444825 5.206276 6.512162 17 H 4.956117 4.937615 3.957271 4.699904 6.075641 18 O 3.033152 3.163866 2.856989 3.934129 4.952827 19 H 3.793332 3.257679 2.062218 2.650228 4.001419 20 H 1.090355 2.143025 3.420314 4.543446 4.786579 21 H 1.091346 2.150418 2.964942 4.257290 4.848430 22 H 1.092618 2.153233 2.762715 4.094908 4.812701 6 7 8 9 10 6 C 0.000000 7 C 1.387796 0.000000 8 H 2.141070 1.083668 0.000000 9 H 1.083080 2.148623 2.469192 0.000000 10 H 2.155333 3.390684 4.284512 2.482940 0.000000 11 Br 4.152068 4.671807 5.755304 4.991876 2.932686 12 N 4.212733 3.715859 4.590875 5.295807 4.580200 13 C 5.140904 4.489431 5.232779 6.202816 5.623342 14 C 6.553622 5.942242 6.685277 7.628769 6.811366 15 H 7.143484 6.356052 6.970212 8.210579 7.638193 16 H 7.100838 6.576997 7.338553 8.153850 7.211418 17 H 6.739016 6.252959 7.070197 7.819615 6.767584 18 O 5.109993 4.344753 4.943723 6.101861 5.856268 19 H 4.716839 4.412819 5.341769 5.782326 4.711216 20 H 3.981200 2.604250 2.338687 4.650254 5.846038 21 H 4.386329 3.143578 3.289925 5.238978 5.914459 22 H 4.492140 3.313227 3.583645 5.405551 5.869310 11 12 13 14 15 11 Br 0.000000 12 N 3.097099 0.000000 13 C 4.045673 1.381422 0.000000 14 C 4.723442 2.442135 1.516416 0.000000 15 H 5.711955 3.106805 2.132015 1.091619 0.000000 16 H 5.017888 3.203107 2.129902 1.090097 1.760273 17 H 4.412038 2.553115 2.196476 1.090673 1.774121 18 O 4.733273 2.284414 1.214800 2.394038 2.743259 19 H 2.727040 1.009592 2.034098 2.522756 3.284725 20 H 6.284141 3.974719 4.294249 5.525084 5.472408 21 H 5.756711 3.118084 2.924183 4.174093 4.137237 22 H 5.477652 2.719628 3.046721 4.035427 3.940937 16 17 18 19 20 16 H 0.000000 17 H 1.780223 0.000000 18 O 2.663310 3.296432 0.000000 19 H 3.287647 2.192953 3.131360 0.000000 20 H 6.316475 6.000177 4.034946 4.794404 0.000000 21 H 4.809904 4.872659 2.384252 4.081212 1.775651 22 H 4.961768 4.389221 3.205213 3.415901 1.770040 21 22 21 H 0.000000 22 H 1.756789 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 2.482440 1.822072 -0.558956 2 6 0 1.017438 1.723979 -0.233033 3 6 0 0.344324 0.488245 -0.229389 4 6 0 -1.034906 0.470136 0.004052 5 6 0 -1.754610 1.625578 0.258521 6 6 0 -1.079338 2.837935 0.292011 7 6 0 0.285769 2.878408 0.045390 8 1 0 0.801740 3.831348 0.049405 9 1 0 -1.624910 3.750487 0.498559 10 1 0 -2.820061 1.575041 0.434997 11 35 0 -1.993795 -1.198631 -0.039004 12 7 0 1.028880 -0.719166 -0.513950 13 6 0 2.040188 -1.248223 0.264304 14 6 0 2.506169 -2.629861 -0.152175 15 1 0 3.534294 -2.556319 -0.511595 16 1 0 2.510346 -3.273213 0.727821 17 1 0 1.893600 -3.084819 -0.931494 18 8 0 2.542794 -0.651478 1.195444 19 1 0 0.519879 -1.381953 -1.080437 20 1 0 2.750601 2.852269 -0.794873 21 1 0 3.091599 1.480357 0.279610 22 1 0 2.736400 1.195266 -1.417112 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7868653 0.6219375 0.3678661 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 970.8266979466 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.40D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.75D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385210/Gau-330996.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000057 0.000023 0.000306 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3053.26513481 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004919 -0.000028580 0.000002694 2 6 0.000039145 0.000021395 -0.000017273 3 6 -0.000095379 -0.000020937 -0.000010036 4 6 0.000040320 0.000000925 0.000012411 5 6 -0.000023626 -0.000003580 -0.000000147 6 6 0.000007871 0.000007110 -0.000007842 7 6 0.000000613 0.000024135 0.000020345 8 1 -0.000002818 -0.000009482 -0.000001778 9 1 -0.000003170 -0.000000249 0.000000990 10 1 0.000006832 0.000004275 0.000001564 11 35 -0.000005944 -0.000005187 0.000008411 12 7 0.000089995 -0.000032141 0.000003304 13 6 -0.000158380 0.000214336 -0.000045285 14 6 0.000014284 0.000001088 0.000010078 15 1 0.000011710 -0.000024483 -0.000012949 16 1 -0.000021745 0.000001453 -0.000011637 17 1 0.000024272 -0.000002772 0.000007203 18 8 0.000122222 -0.000149262 0.000055186 19 1 -0.000035513 -0.000008000 -0.000021813 20 1 -0.000001499 -0.000028326 0.000000899 21 1 -0.000002024 0.000010225 0.000018065 22 1 -0.000002245 0.000028059 -0.000012388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214336 RMS 0.000046960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200143 RMS 0.000024343 Search for a local minimum. Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.21D-06 DEPred=-7.73D-07 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 8.2165D-01 4.7903D-02 Trust test= 1.56D+00 RLast= 1.60D-02 DXMaxT set to 4.89D-01 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00188 0.00527 0.00724 0.01627 0.01906 Eigenvalues --- 0.02031 0.02076 0.02174 0.02197 0.02220 Eigenvalues --- 0.02235 0.02239 0.02255 0.02980 0.04411 Eigenvalues --- 0.06971 0.07247 0.07296 0.07615 0.15375 Eigenvalues --- 0.15906 0.15967 0.15995 0.15999 0.16001 Eigenvalues --- 0.16025 0.16050 0.16131 0.16767 0.17409 Eigenvalues --- 0.22105 0.22875 0.23538 0.24764 0.24904 Eigenvalues --- 0.24988 0.25517 0.27606 0.31581 0.32021 Eigenvalues --- 0.34360 0.34507 0.34630 0.34792 0.34834 Eigenvalues --- 0.35140 0.35587 0.35641 0.35859 0.37379 Eigenvalues --- 0.41807 0.43346 0.45461 0.46043 0.47209 Eigenvalues --- 0.47394 0.47929 0.50348 0.53566 0.92397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.53932484D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08788 -0.74213 -0.44921 0.07983 0.02089 RFO-DIIS coefs: 0.00274 Iteration 1 RMS(Cart)= 0.00299422 RMS(Int)= 0.00000882 Iteration 2 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84219 -0.00001 -0.00023 0.00013 -0.00010 2.84208 R2 2.06047 0.00001 0.00015 -0.00007 0.00008 2.06055 R3 2.06235 0.00000 0.00014 -0.00005 0.00009 2.06244 R4 2.06475 -0.00001 -0.00017 0.00001 -0.00016 2.06459 R5 2.65917 -0.00002 0.00020 -0.00018 0.00002 2.65919 R6 2.63586 0.00001 -0.00019 0.00016 -0.00003 2.63582 R7 2.64366 0.00002 -0.00032 0.00021 -0.00010 2.64355 R8 2.67744 0.00005 0.00019 -0.00002 0.00018 2.67761 R9 2.61696 0.00001 -0.00028 0.00018 -0.00010 2.61686 R10 3.63796 -0.00000 -0.00004 0.00006 0.00002 3.63798 R11 2.62320 -0.00001 -0.00008 0.00007 -0.00001 2.62319 R12 2.04307 0.00000 -0.00003 0.00002 -0.00001 2.04306 R13 2.62255 -0.00001 -0.00010 0.00004 -0.00006 2.62249 R14 2.04673 0.00000 0.00004 -0.00002 0.00002 2.04675 R15 2.04784 0.00000 -0.00002 0.00003 0.00001 2.04784 R16 2.61051 0.00003 -0.00067 0.00041 -0.00026 2.61025 R17 1.90785 -0.00003 -0.00001 -0.00001 -0.00002 1.90783 R18 2.86561 0.00003 -0.00087 0.00053 -0.00033 2.86528 R19 2.29564 -0.00020 0.00048 -0.00038 0.00011 2.29574 R20 2.06286 0.00002 0.00012 -0.00000 0.00012 2.06298 R21 2.05999 -0.00001 -0.00029 0.00013 -0.00016 2.05983 R22 2.06107 0.00002 0.00041 -0.00021 0.00020 2.06128 A1 1.92631 -0.00000 0.00019 -0.00016 0.00004 1.92634 A2 1.93560 -0.00003 -0.00087 0.00037 -0.00050 1.93509 A3 1.93819 0.00003 0.00069 -0.00017 0.00052 1.93872 A4 1.90161 0.00002 -0.00040 0.00032 -0.00008 1.90153 A5 1.89117 -0.00001 0.00016 -0.00009 0.00006 1.89123 A6 1.86934 -0.00000 0.00024 -0.00028 -0.00005 1.86930 A7 2.12207 0.00003 0.00039 -0.00013 0.00026 2.12233 A8 2.09465 -0.00002 -0.00030 0.00011 -0.00019 2.09447 A9 2.06619 -0.00001 -0.00005 -0.00000 -0.00005 2.06614 A10 2.07533 0.00001 -0.00002 0.00004 0.00001 2.07534 A11 2.11382 0.00001 0.00006 -0.00003 0.00003 2.11385 A12 2.09304 -0.00002 -0.00001 -0.00001 -0.00002 2.09301 A13 2.13203 -0.00001 0.00015 -0.00009 0.00005 2.13209 A14 2.09273 0.00003 -0.00046 0.00033 -0.00013 2.09260 A15 2.05838 -0.00001 0.00031 -0.00023 0.00007 2.05846 A16 2.07181 0.00000 -0.00013 0.00007 -0.00006 2.07176 A17 2.09804 -0.00001 0.00024 -0.00016 0.00008 2.09812 A18 2.11330 0.00001 -0.00011 0.00009 -0.00002 2.11328 A19 2.09404 0.00000 0.00014 -0.00011 0.00004 2.09407 A20 2.08911 0.00000 -0.00023 0.00015 -0.00008 2.08903 A21 2.09995 -0.00000 0.00008 -0.00004 0.00004 2.10000 A22 2.12623 0.00001 -0.00008 0.00008 0.00000 2.12624 A23 2.07006 -0.00001 0.00008 -0.00006 0.00002 2.07008 A24 2.08672 -0.00000 0.00001 -0.00003 -0.00002 2.08670 A25 2.17357 -0.00001 -0.00105 0.00046 -0.00057 2.17300 A26 2.01369 -0.00001 -0.00008 0.00002 -0.00005 2.01364 A27 2.01948 0.00002 0.00099 -0.00046 0.00054 2.02001 A28 2.00333 -0.00002 0.00105 -0.00067 0.00037 2.00371 A29 2.14907 0.00002 -0.00028 0.00019 -0.00008 2.14899 A30 2.13051 0.00000 -0.00077 0.00048 -0.00030 2.13022 A31 1.89491 0.00002 -0.00042 0.00034 -0.00008 1.89482 A32 1.89356 -0.00003 0.00087 -0.00062 0.00025 1.89381 A33 1.98637 0.00002 0.00023 0.00001 0.00024 1.98661 A34 1.87753 0.00000 -0.00024 0.00016 -0.00008 1.87745 A35 1.89844 -0.00002 -0.00063 0.00018 -0.00045 1.89800 A36 1.91005 0.00000 0.00016 -0.00006 0.00010 1.91015 D1 2.85321 -0.00002 -0.00585 -0.00039 -0.00624 2.84696 D2 -0.26273 -0.00001 -0.00776 0.00054 -0.00722 -0.26994 D3 -1.32088 -0.00001 -0.00680 0.00015 -0.00665 -1.32753 D4 1.84637 -0.00001 -0.00871 0.00109 -0.00762 1.83875 D5 0.75553 -0.00002 -0.00663 -0.00006 -0.00669 0.74884 D6 -2.36041 -0.00002 -0.00854 0.00087 -0.00766 -2.36807 D7 -3.07636 0.00000 -0.00225 0.00119 -0.00106 -3.07742 D8 0.01716 0.00000 -0.00173 0.00115 -0.00058 0.01659 D9 0.03998 -0.00000 -0.00038 0.00027 -0.00011 0.03987 D10 3.13351 -0.00000 0.00015 0.00023 0.00038 3.13388 D11 3.09056 0.00000 0.00213 -0.00104 0.00108 3.09164 D12 -0.03117 0.00000 0.00145 -0.00046 0.00099 -0.03018 D13 -0.02619 0.00000 0.00027 -0.00013 0.00013 -0.02605 D14 3.13527 0.00001 -0.00040 0.00045 0.00004 3.13531 D15 -0.02341 -0.00000 0.00027 -0.00023 0.00004 -0.02337 D16 3.10835 -0.00000 -0.00006 -0.00004 -0.00010 3.10825 D17 -3.11752 -0.00000 -0.00025 -0.00019 -0.00045 -3.11796 D18 0.01424 -0.00000 -0.00058 -0.00001 -0.00059 0.01366 D19 1.12302 -0.00000 -0.00029 0.00008 -0.00021 1.12281 D20 -2.44791 0.00001 -0.00033 0.00003 -0.00029 -2.44820 D21 -2.06712 -0.00000 0.00023 0.00005 0.00028 -2.06684 D22 0.64514 0.00001 0.00020 -0.00000 0.00020 0.64534 D23 -0.00863 0.00000 -0.00003 0.00004 0.00001 -0.00862 D24 -3.14127 0.00000 -0.00040 0.00033 -0.00007 -3.14134 D25 -3.14058 0.00000 0.00030 -0.00015 0.00015 -3.14043 D26 0.00997 0.00000 -0.00007 0.00014 0.00007 0.01003 D27 0.02330 0.00000 -0.00009 0.00010 0.00001 0.02331 D28 -3.13190 -0.00000 -0.00010 0.00002 -0.00007 -3.13198 D29 -3.12733 0.00000 0.00029 -0.00019 0.00010 -3.12723 D30 0.00065 -0.00000 0.00028 -0.00027 0.00001 0.00067 D31 -0.00587 -0.00000 -0.00003 -0.00006 -0.00009 -0.00596 D32 3.11568 -0.00001 0.00065 -0.00064 0.00001 3.11569 D33 -3.13377 -0.00000 -0.00002 0.00003 0.00000 -3.13377 D34 -0.01222 -0.00000 0.00066 -0.00056 0.00010 -0.01213 D35 3.02059 -0.00001 0.00064 -0.00028 0.00037 3.02095 D36 -0.14553 -0.00001 0.00044 -0.00039 0.00005 -0.14548 D37 0.30960 -0.00001 0.00091 -0.00033 0.00058 0.31017 D38 -2.85652 -0.00001 0.00070 -0.00045 0.00026 -2.85626 D39 1.98289 -0.00001 -0.00520 -0.00092 -0.00612 1.97677 D40 -2.26470 -0.00002 -0.00525 -0.00088 -0.00613 -2.27083 D41 -0.13397 -0.00002 -0.00425 -0.00140 -0.00565 -0.13962 D42 -1.13447 -0.00001 -0.00501 -0.00080 -0.00581 -1.14028 D43 0.90112 -0.00001 -0.00505 -0.00076 -0.00582 0.89531 D44 3.03186 -0.00002 -0.00406 -0.00128 -0.00534 3.02652 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.012008 0.001800 NO RMS Displacement 0.002994 0.001200 NO Predicted change in Energy=-7.230733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031314 0.033554 -0.001702 2 6 0 -0.008069 0.020026 1.502024 3 6 0 1.201512 -0.008576 2.220540 4 6 0 1.157261 -0.098456 3.615857 5 6 0 -0.037733 -0.132848 4.314733 6 6 0 -1.228048 -0.065540 3.603729 7 6 0 -1.205019 0.006079 2.218007 8 1 0 -2.138648 0.033985 1.668552 9 1 0 -2.171867 -0.082121 4.134783 10 1 0 -0.035210 -0.202446 5.393631 11 35 0 2.794715 -0.195173 4.623597 12 7 0 2.450675 -0.005698 1.551750 13 6 0 2.918050 1.033856 0.771475 14 6 0 4.348365 0.877098 0.293342 15 1 0 4.340675 0.753152 -0.791252 16 1 0 4.890212 1.796399 0.515637 17 1 0 4.871697 0.030293 0.739264 18 8 0 2.236572 1.991251 0.463488 19 1 0 3.157304 -0.605180 1.952441 20 1 0 -1.020532 -0.241871 -0.368518 21 1 0 0.226520 1.022089 -0.385714 22 1 0 0.696284 -0.670458 -0.412305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503966 0.000000 3 C 2.541652 1.407185 0.000000 4 C 3.810101 2.416676 1.398908 0.000000 5 C 4.319647 2.817017 2.436558 1.384782 0.000000 6 C 3.800148 2.431632 2.796286 2.385567 1.388131 7 C 2.511065 1.394818 2.406577 2.746867 2.403772 8 H 2.688979 2.137123 3.385731 3.830477 3.382892 9 H 4.658955 3.409381 3.879358 3.369369 2.142308 10 H 5.400493 3.898055 3.411095 2.143194 1.081143 11 Br 5.425140 4.200729 2.889255 1.925136 2.849920 12 N 2.928314 2.459381 1.416932 2.437634 3.720540 13 C 3.208918 3.181780 2.476481 3.531716 4.759468 14 C 4.469922 4.601521 3.794890 4.708922 6.035680 15 H 4.500611 4.970731 4.416500 5.502906 6.784287 16 H 5.253254 5.302981 4.446475 5.209295 6.514581 17 H 4.958685 4.939030 3.958023 4.699829 6.075615 18 O 3.031879 3.162705 2.856203 3.933093 4.951399 19 H 3.793934 3.257812 2.062264 2.650262 4.001472 20 H 1.090397 2.143035 3.419814 4.542972 4.786505 21 H 1.091396 2.150050 2.967396 4.258458 4.847465 22 H 1.092532 2.153494 2.761380 4.094603 4.813803 6 7 8 9 10 6 C 0.000000 7 C 1.387763 0.000000 8 H 2.141030 1.083671 0.000000 9 H 1.083093 2.148629 2.469187 0.000000 10 H 2.155308 3.390652 4.284456 2.482837 0.000000 11 Br 4.152054 4.671749 5.755248 4.991859 2.932828 12 N 4.212742 3.715929 4.590981 5.295828 4.580215 13 C 5.140084 4.488706 5.232083 6.201976 5.622678 14 C 6.553137 5.941639 6.684563 7.628250 6.811320 15 H 7.141204 6.353620 6.967745 8.208332 7.636381 16 H 7.101847 6.576864 7.337587 8.154754 7.214567 17 H 6.739527 6.254098 7.071671 7.820101 6.767202 18 O 5.108336 4.343247 4.942229 6.100133 5.854879 19 H 4.716913 4.412938 5.341931 5.782410 4.711276 20 H 3.981570 2.604923 2.340071 4.650894 5.845919 21 H 4.383418 3.140214 3.284871 5.235116 5.913443 22 H 4.494163 3.315297 3.586509 5.408183 5.870520 11 12 13 14 15 11 Br 0.000000 12 N 3.096854 0.000000 13 C 4.045314 1.381283 0.000000 14 C 4.723844 2.442160 1.516240 0.000000 15 H 5.710508 3.104451 2.131847 1.091681 0.000000 16 H 5.023226 3.205062 2.129870 1.090013 1.760203 17 H 4.410524 2.553973 2.196568 1.090780 1.773976 18 O 4.732703 2.284286 1.214855 2.393732 2.744907 19 H 2.726655 1.009582 2.034297 2.523566 3.282269 20 H 6.283271 3.973976 4.294123 5.524057 5.469124 21 H 5.759387 3.123616 2.929771 4.179921 4.142832 22 H 5.476277 2.716120 3.040109 4.028717 3.930885 16 17 18 19 20 16 H 0.000000 17 H 1.780304 0.000000 18 O 2.661294 3.296254 0.000000 19 H 3.291650 2.194258 3.131483 0.000000 20 H 6.314520 6.001635 4.035815 4.793032 0.000000 21 H 4.812692 4.881280 2.387620 4.087109 1.775677 22 H 4.953331 4.387623 3.197530 3.413635 1.770045 21 22 21 H 0.000000 22 H 1.756729 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 2.483820 1.820153 -0.558796 2 6 0 1.018635 1.722996 -0.233665 3 6 0 0.344500 0.487805 -0.229925 4 6 0 -1.034594 0.470777 0.004070 5 6 0 -1.753301 1.626681 0.258959 6 6 0 -1.077046 2.838488 0.292292 7 6 0 0.287954 2.877946 0.045101 8 1 0 0.804637 3.830504 0.049021 9 1 0 -1.621894 3.751427 0.499106 10 1 0 -2.818725 1.577015 0.435802 11 35 0 -1.994671 -1.197317 -0.039059 12 7 0 1.028079 -0.720293 -0.514382 13 6 0 2.038922 -1.249350 0.264230 14 6 0 2.504928 -2.631097 -0.151216 15 1 0 3.531122 -2.556699 -0.516122 16 1 0 2.514772 -3.272436 0.730099 17 1 0 1.889448 -3.089018 -0.926648 18 8 0 2.541639 -0.652226 1.195139 19 1 0 0.518388 -1.382775 -1.080589 20 1 0 2.751452 2.849062 -0.801048 21 1 0 3.092020 1.484546 0.282991 22 1 0 2.739706 1.187948 -1.412297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7870438 0.6219365 0.3679040 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 970.8648907748 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.40D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.76D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385210/Gau-330996.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 0.000001 0.000321 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3053.26513562 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030465 0.000010621 -0.000024453 2 6 0.000068182 0.000032020 0.000008350 3 6 -0.000072762 -0.000017574 -0.000091860 4 6 0.000084419 -0.000021058 0.000036011 5 6 -0.000039051 -0.000008018 0.000013716 6 6 -0.000019295 -0.000002554 0.000013838 7 6 -0.000022351 0.000012585 0.000027096 8 1 -0.000002086 -0.000008493 -0.000003927 9 1 -0.000000558 0.000002418 -0.000008421 10 1 0.000011521 0.000005210 0.000005271 11 35 -0.000008510 -0.000001908 0.000024472 12 7 -0.000027123 -0.000072037 0.000069032 13 6 -0.000176420 0.000359424 -0.000092732 14 6 0.000119319 -0.000129217 -0.000039707 15 1 0.000009788 -0.000019898 -0.000002147 16 1 -0.000021975 0.000029102 0.000010541 17 1 -0.000019369 0.000041124 0.000005663 18 8 0.000121398 -0.000188795 0.000078607 19 1 -0.000006758 0.000004844 -0.000037582 20 1 0.000010027 -0.000018601 0.000012895 21 1 0.000012867 -0.000017120 -0.000001162 22 1 0.000009204 0.000007926 -0.000003501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359424 RMS 0.000068588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236764 RMS 0.000035216 Search for a local minimum. Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -8.12D-07 DEPred=-7.23D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.25D-02 DXMaxT set to 4.89D-01 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00130 0.00508 0.00757 0.01629 0.01892 Eigenvalues --- 0.02008 0.02046 0.02177 0.02200 0.02221 Eigenvalues --- 0.02235 0.02240 0.02254 0.03040 0.04420 Eigenvalues --- 0.06945 0.07255 0.07315 0.07643 0.15441 Eigenvalues --- 0.15810 0.15976 0.15994 0.15999 0.16001 Eigenvalues --- 0.16033 0.16059 0.16238 0.16995 0.17417 Eigenvalues --- 0.22103 0.23085 0.23536 0.24703 0.24884 Eigenvalues --- 0.24985 0.25886 0.28209 0.31375 0.32295 Eigenvalues --- 0.34389 0.34525 0.34628 0.34792 0.34834 Eigenvalues --- 0.35576 0.35622 0.35843 0.36409 0.37356 Eigenvalues --- 0.41937 0.43323 0.45318 0.45959 0.47277 Eigenvalues --- 0.47455 0.47959 0.49842 0.56439 0.84699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-8.72951494D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.86159 -0.86159 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00275783 RMS(Int)= 0.00000763 Iteration 2 RMS(Cart)= 0.00000789 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84208 0.00002 -0.00009 0.00006 -0.00003 2.84205 R2 2.06055 -0.00001 0.00007 -0.00003 0.00004 2.06059 R3 2.06244 -0.00001 0.00008 -0.00005 0.00003 2.06247 R4 2.06459 0.00000 -0.00014 0.00005 -0.00009 2.06450 R5 2.65919 -0.00004 0.00002 -0.00009 -0.00007 2.65913 R6 2.63582 0.00004 -0.00003 0.00006 0.00004 2.63586 R7 2.64355 0.00008 -0.00009 0.00016 0.00007 2.64362 R8 2.67761 0.00000 0.00015 -0.00006 0.00009 2.67771 R9 2.61686 0.00005 -0.00009 0.00009 -0.00000 2.61686 R10 3.63798 0.00001 0.00002 -0.00003 -0.00001 3.63797 R11 2.62319 0.00001 -0.00001 0.00001 0.00000 2.62319 R12 2.04306 0.00000 -0.00001 0.00001 0.00000 2.04307 R13 2.62249 0.00001 -0.00005 0.00000 -0.00005 2.62244 R14 2.04675 -0.00000 0.00002 -0.00001 0.00001 2.04676 R15 2.04784 0.00000 0.00001 0.00001 0.00001 2.04786 R16 2.61025 0.00010 -0.00023 0.00037 0.00014 2.61039 R17 1.90783 -0.00002 -0.00002 -0.00005 -0.00007 1.90777 R18 2.86528 0.00010 -0.00029 0.00042 0.00013 2.86541 R19 2.29574 -0.00024 0.00009 -0.00037 -0.00028 2.29547 R20 2.06298 0.00000 0.00010 -0.00002 0.00008 2.06305 R21 2.05983 0.00002 -0.00014 0.00007 -0.00007 2.05976 R22 2.06128 -0.00004 0.00018 -0.00012 0.00005 2.06133 A1 1.92634 -0.00001 0.00003 -0.00005 -0.00002 1.92632 A2 1.93509 0.00001 -0.00043 0.00018 -0.00025 1.93484 A3 1.93872 -0.00000 0.00045 -0.00018 0.00027 1.93899 A4 1.90153 0.00002 -0.00007 0.00020 0.00013 1.90167 A5 1.89123 0.00000 0.00005 -0.00005 0.00000 1.89123 A6 1.86930 -0.00001 -0.00004 -0.00009 -0.00013 1.86917 A7 2.12233 -0.00000 0.00022 -0.00004 0.00019 2.12251 A8 2.09447 0.00000 -0.00016 0.00002 -0.00014 2.09433 A9 2.06614 0.00000 -0.00004 -0.00000 -0.00005 2.06609 A10 2.07534 0.00001 0.00001 0.00003 0.00004 2.07538 A11 2.11385 -0.00000 0.00003 0.00005 0.00007 2.11392 A12 2.09301 -0.00000 -0.00002 -0.00009 -0.00011 2.09291 A13 2.13209 -0.00002 0.00005 -0.00008 -0.00004 2.13205 A14 2.09260 0.00006 -0.00011 0.00021 0.00009 2.09269 A15 2.05846 -0.00003 0.00006 -0.00012 -0.00006 2.05840 A16 2.07176 0.00001 -0.00005 0.00005 0.00000 2.07176 A17 2.09812 -0.00002 0.00007 -0.00012 -0.00005 2.09807 A18 2.11328 0.00001 -0.00002 0.00007 0.00005 2.11332 A19 2.09407 -0.00001 0.00003 -0.00004 -0.00001 2.09407 A20 2.08903 0.00001 -0.00007 0.00008 0.00001 2.08904 A21 2.10000 -0.00001 0.00004 -0.00004 -0.00001 2.09999 A22 2.12624 0.00001 0.00000 0.00004 0.00004 2.12628 A23 2.07008 -0.00001 0.00002 -0.00004 -0.00003 2.07006 A24 2.08670 -0.00000 -0.00002 0.00000 -0.00001 2.08668 A25 2.17300 0.00005 -0.00049 0.00036 -0.00014 2.17286 A26 2.01364 -0.00000 -0.00004 -0.00001 -0.00005 2.01359 A27 2.02001 -0.00004 0.00046 -0.00028 0.00018 2.02019 A28 2.00371 -0.00010 0.00032 -0.00045 -0.00013 2.00357 A29 2.14899 0.00003 -0.00007 0.00014 0.00007 2.14905 A30 2.13022 0.00007 -0.00026 0.00031 0.00005 2.13027 A31 1.89482 0.00003 -0.00007 0.00023 0.00016 1.89499 A32 1.89381 -0.00005 0.00022 -0.00040 -0.00018 1.89363 A33 1.98661 -0.00001 0.00021 -0.00010 0.00011 1.98672 A34 1.87745 0.00002 -0.00007 0.00011 0.00004 1.87749 A35 1.89800 0.00000 -0.00038 0.00019 -0.00020 1.89780 A36 1.91015 0.00002 0.00008 -0.00001 0.00007 1.91022 D1 2.84696 -0.00002 -0.00538 0.00039 -0.00498 2.84198 D2 -0.26994 -0.00001 -0.00622 0.00109 -0.00513 -0.27508 D3 -1.32753 -0.00000 -0.00573 0.00073 -0.00500 -1.33253 D4 1.83875 0.00001 -0.00657 0.00142 -0.00514 1.83360 D5 0.74884 -0.00001 -0.00576 0.00062 -0.00515 0.74369 D6 -2.36807 0.00000 -0.00660 0.00131 -0.00530 -2.37337 D7 -3.07742 0.00002 -0.00092 0.00083 -0.00008 -3.07751 D8 0.01659 0.00001 -0.00050 0.00064 0.00014 0.01673 D9 0.03987 0.00000 -0.00009 0.00015 0.00006 0.03993 D10 3.13388 0.00000 0.00033 -0.00004 0.00029 3.13417 D11 3.09164 -0.00001 0.00093 -0.00067 0.00026 3.09190 D12 -0.03018 -0.00001 0.00085 -0.00049 0.00037 -0.02981 D13 -0.02605 -0.00000 0.00012 -0.00001 0.00011 -0.02594 D14 3.13531 0.00001 0.00004 0.00018 0.00022 3.13553 D15 -0.02337 -0.00001 0.00003 -0.00020 -0.00017 -0.02354 D16 3.10825 -0.00000 -0.00009 -0.00011 -0.00019 3.10806 D17 -3.11796 -0.00000 -0.00038 -0.00002 -0.00040 -3.11836 D18 0.01366 0.00000 -0.00051 0.00008 -0.00042 0.01323 D19 1.12281 0.00000 -0.00018 -0.00039 -0.00057 1.12224 D20 -2.44820 0.00001 -0.00025 -0.00030 -0.00055 -2.44875 D21 -2.06684 -0.00000 0.00024 -0.00058 -0.00034 -2.06718 D22 0.64534 0.00001 0.00017 -0.00049 -0.00032 0.64502 D23 -0.00862 0.00000 0.00001 0.00010 0.00011 -0.00851 D24 -3.14134 0.00000 -0.00006 0.00020 0.00014 -3.14121 D25 -3.14043 -0.00000 0.00013 0.00000 0.00013 -3.14030 D26 0.01003 0.00000 0.00006 0.00010 0.00016 0.01019 D27 0.02331 0.00000 0.00001 0.00005 0.00006 0.02337 D28 -3.13198 -0.00000 -0.00006 0.00001 -0.00006 -3.13203 D29 -3.12723 -0.00000 0.00008 -0.00005 0.00004 -3.12720 D30 0.00067 -0.00000 0.00001 -0.00009 -0.00008 0.00058 D31 -0.00596 -0.00000 -0.00007 -0.00010 -0.00017 -0.00613 D32 3.11569 -0.00001 0.00001 -0.00029 -0.00028 3.11540 D33 -3.13377 -0.00000 0.00000 -0.00006 -0.00005 -3.13382 D34 -0.01213 -0.00001 0.00008 -0.00025 -0.00016 -0.01229 D35 3.02095 0.00000 0.00031 -0.00040 -0.00008 3.02087 D36 -0.14548 -0.00000 0.00004 -0.00052 -0.00048 -0.14596 D37 0.31017 -0.00001 0.00050 -0.00055 -0.00005 0.31012 D38 -2.85626 -0.00002 0.00022 -0.00067 -0.00045 -2.85671 D39 1.97677 -0.00001 -0.00528 -0.00126 -0.00653 1.97024 D40 -2.27083 -0.00001 -0.00528 -0.00122 -0.00649 -2.27732 D41 -0.13962 -0.00003 -0.00487 -0.00159 -0.00647 -0.14609 D42 -1.14028 -0.00001 -0.00501 -0.00113 -0.00614 -1.14642 D43 0.89531 -0.00000 -0.00501 -0.00109 -0.00610 0.88921 D44 3.02652 -0.00003 -0.00460 -0.00147 -0.00607 3.02044 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.012924 0.001800 NO RMS Displacement 0.002758 0.001200 NO Predicted change in Energy=-4.365291D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031537 0.034509 -0.001731 2 6 0 -0.008019 0.020325 1.501968 3 6 0 1.201519 -0.009005 2.220456 4 6 0 1.157290 -0.099362 3.615777 5 6 0 -0.037712 -0.133332 4.314659 6 6 0 -1.228005 -0.065231 3.603692 7 6 0 -1.204958 0.006666 2.218012 8 1 0 -2.138594 0.034924 1.668572 9 1 0 -2.171834 -0.081525 4.134747 10 1 0 -0.035154 -0.203192 5.393541 11 35 0 2.794641 -0.197406 4.623546 12 7 0 2.450779 -0.006107 1.551743 13 6 0 2.918093 1.033629 0.771543 14 6 0 4.348549 0.876937 0.293596 15 1 0 4.340734 0.746312 -0.790254 16 1 0 4.888406 1.798752 0.510069 17 1 0 4.873979 0.033947 0.744324 18 8 0 2.236523 1.990669 0.463231 19 1 0 3.157305 -0.605622 1.952475 20 1 0 -1.019543 -0.245321 -0.368537 21 1 0 0.221678 1.024532 -0.385021 22 1 0 0.699263 -0.665685 -0.413049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503950 0.000000 3 C 2.541739 1.407149 0.000000 4 C 3.810196 2.416704 1.398943 0.000000 5 C 4.319657 2.817042 2.436563 1.384781 0.000000 6 C 3.800074 2.431652 2.796264 2.385569 1.388131 7 C 2.510966 1.394836 2.406529 2.746853 2.403746 8 H 2.688793 2.137130 3.385685 3.830469 3.382868 9 H 4.658840 3.409398 3.879340 3.369378 2.142319 10 H 5.400507 3.898081 3.411090 2.143163 1.081144 11 Br 5.425335 4.200781 2.889355 1.925131 2.849866 12 N 2.928621 2.459443 1.416981 2.437632 3.720549 13 C 3.208817 3.181577 2.476501 3.531822 4.759438 14 C 4.470129 4.601480 3.794927 4.708947 6.035634 15 H 4.499465 4.969204 4.414697 5.501145 6.782677 16 H 5.251698 5.302984 4.448206 5.212436 6.517246 17 H 4.961923 4.940456 3.958253 4.698595 6.074536 18 O 3.030981 3.162150 2.856180 3.933386 4.951467 19 H 3.794391 3.257920 2.062248 2.650082 4.001388 20 H 1.090417 2.143021 3.419335 4.542539 4.786320 21 H 1.091410 2.149864 2.969309 4.259682 4.847156 22 H 1.092484 2.153635 2.760225 4.094136 4.814328 6 7 8 9 10 6 C 0.000000 7 C 1.387736 0.000000 8 H 2.141003 1.083679 0.000000 9 H 1.083097 2.148604 2.469147 0.000000 10 H 2.155339 3.390644 4.284455 2.482895 0.000000 11 Br 4.152017 4.671726 5.755229 4.991816 2.932688 12 N 4.212771 3.715977 4.591044 5.295861 4.580187 13 C 5.139911 4.488482 5.231841 6.201779 5.622655 14 C 6.553042 5.941564 6.684502 7.628137 6.811238 15 H 7.139763 6.352278 6.966606 8.206978 7.634741 16 H 7.103198 6.577060 7.337026 8.156024 7.217861 17 H 6.739438 6.255075 7.073218 7.819960 6.765429 18 O 5.108050 4.342731 4.941603 6.099806 5.855040 19 H 4.716936 4.413020 5.342046 5.782449 4.711123 20 H 3.981770 2.605400 2.341073 4.651254 5.845711 21 H 4.381665 3.138012 3.281379 5.232644 5.913124 22 H 4.495455 3.316714 3.588514 5.409888 5.871095 11 12 13 14 15 11 Br 0.000000 12 N 3.096904 0.000000 13 C 4.045815 1.381356 0.000000 14 C 4.724120 2.442177 1.516308 0.000000 15 H 5.708787 3.102098 2.132058 1.091721 0.000000 16 H 5.028836 3.206965 2.129769 1.089977 1.760231 17 H 4.407441 2.554491 2.196724 1.090810 1.773907 18 O 4.733645 2.284268 1.214709 2.393706 2.747244 19 H 2.726314 1.009546 2.034446 2.523673 3.278840 20 H 6.282610 3.973391 4.294237 5.523975 5.467518 21 H 5.761858 3.127645 2.934003 4.184897 4.148282 22 H 5.475143 2.713533 3.035479 4.024465 3.923816 16 17 18 19 20 16 H 0.000000 17 H 1.780343 0.000000 18 O 2.659231 3.296050 0.000000 19 H 3.295188 2.194458 3.131520 0.000000 20 H 6.313006 6.004170 4.036516 4.791970 0.000000 21 H 4.814452 4.888822 2.390094 4.091356 1.775790 22 H 4.947173 4.388309 3.191748 3.411933 1.770023 21 22 21 H 0.000000 22 H 1.756618 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 2.484427 1.819306 -0.559032 2 6 0 1.019245 1.722468 -0.233875 3 6 0 0.344645 0.487572 -0.230013 4 6 0 -1.034463 0.471032 0.004142 5 6 0 -1.752661 1.627199 0.259269 6 6 0 -1.075926 2.838740 0.292557 7 6 0 0.288998 2.877686 0.045016 8 1 0 0.806000 3.830081 0.048644 9 1 0 -1.620375 3.751891 0.499504 10 1 0 -2.818063 1.577881 0.436348 11 35 0 -1.995336 -1.196596 -0.039112 12 7 0 1.027711 -0.720929 -0.514235 13 6 0 2.038730 -1.249880 0.264352 14 6 0 2.504026 -2.632083 -0.150622 15 1 0 3.527806 -2.557359 -0.522300 16 1 0 2.520288 -3.271032 0.732288 17 1 0 1.884340 -3.092876 -0.921027 18 8 0 2.542252 -0.652348 1.194374 19 1 0 0.517543 -1.383415 -1.079942 20 1 0 2.751224 2.847274 -0.806235 21 1 0 3.092438 1.488305 0.284731 22 1 0 2.741426 1.183145 -1.409192 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7871399 0.6218349 0.3678764 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 970.8575384494 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.40D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.76D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385210/Gau-330996.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000058 -0.000046 0.000165 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3053.26513626 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025446 0.000025124 -0.000027917 2 6 0.000051280 0.000011155 0.000026309 3 6 -0.000004534 -0.000012981 -0.000101330 4 6 0.000055118 -0.000018887 0.000033360 5 6 -0.000016121 -0.000005426 0.000015122 6 6 -0.000030712 -0.000007811 0.000017948 7 6 -0.000030554 0.000003350 0.000014477 8 1 -0.000000081 -0.000001909 -0.000002167 9 1 0.000002174 0.000002943 -0.000008742 10 1 0.000005379 0.000001374 0.000004470 11 35 -0.000004215 0.000002189 0.000017605 12 7 -0.000094930 -0.000034105 0.000066685 13 6 -0.000043266 0.000161100 -0.000059435 14 6 0.000118244 -0.000119513 -0.000038175 15 1 0.000000458 -0.000019550 0.000004355 16 1 -0.000013139 0.000027940 0.000008941 17 1 -0.000040136 0.000048301 0.000005197 18 8 0.000012846 -0.000041245 0.000050268 19 1 0.000021842 0.000004673 -0.000027567 20 1 0.000012203 0.000001200 0.000013986 21 1 0.000011552 -0.000023062 -0.000019530 22 1 0.000012039 -0.000004861 0.000006140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161100 RMS 0.000041251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086660 RMS 0.000025112 Search for a local minimum. Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -6.42D-07 DEPred=-4.37D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 2.00D-02 DXMaxT set to 4.89D-01 ITU= 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00075 0.00502 0.00814 0.01604 0.01888 Eigenvalues --- 0.01992 0.02097 0.02195 0.02214 0.02227 Eigenvalues --- 0.02237 0.02247 0.02254 0.03021 0.04450 Eigenvalues --- 0.06879 0.07264 0.07271 0.07679 0.15509 Eigenvalues --- 0.15875 0.15989 0.15994 0.15999 0.16002 Eigenvalues --- 0.16027 0.16090 0.16360 0.17253 0.17816 Eigenvalues --- 0.22104 0.23293 0.23534 0.24582 0.24888 Eigenvalues --- 0.24982 0.26222 0.26760 0.30458 0.32092 Eigenvalues --- 0.34410 0.34547 0.34627 0.34795 0.34835 Eigenvalues --- 0.35582 0.35608 0.35851 0.36268 0.37312 Eigenvalues --- 0.42285 0.43435 0.45457 0.46083 0.47176 Eigenvalues --- 0.47515 0.47867 0.48379 0.56603 0.88624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.23185533D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.53154 -1.61528 0.08374 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00393869 RMS(Int)= 0.00001742 Iteration 2 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84205 0.00003 -0.00004 0.00006 0.00002 2.84207 R2 2.06059 -0.00002 0.00005 -0.00003 0.00002 2.06061 R3 2.06247 -0.00001 0.00003 -0.00001 0.00002 2.06249 R4 2.06450 0.00001 -0.00012 0.00003 -0.00009 2.06440 R5 2.65913 -0.00004 -0.00011 -0.00001 -0.00011 2.65901 R6 2.63586 0.00004 0.00006 0.00003 0.00009 2.63594 R7 2.64362 0.00007 0.00011 0.00004 0.00015 2.64377 R8 2.67771 -0.00004 0.00013 -0.00012 0.00001 2.67772 R9 2.61686 0.00004 0.00001 0.00002 0.00002 2.61688 R10 3.63797 0.00001 -0.00002 0.00001 -0.00001 3.63796 R11 2.62319 0.00002 0.00000 0.00003 0.00003 2.62322 R12 2.04307 0.00000 0.00000 0.00000 0.00001 2.04307 R13 2.62244 0.00001 -0.00007 0.00002 -0.00005 2.62239 R14 2.04676 -0.00001 0.00001 -0.00001 0.00000 2.04676 R15 2.04786 0.00000 0.00002 -0.00001 0.00001 2.04787 R16 2.61039 0.00007 0.00023 -0.00004 0.00020 2.61059 R17 1.90777 0.00000 -0.00010 0.00004 -0.00006 1.90771 R18 2.86541 0.00007 0.00022 0.00000 0.00023 2.86563 R19 2.29547 -0.00005 -0.00043 0.00018 -0.00025 2.29521 R20 2.06305 -0.00000 0.00011 -0.00001 0.00009 2.06315 R21 2.05976 0.00002 -0.00009 0.00001 -0.00008 2.05967 R22 2.06133 -0.00005 0.00007 -0.00008 -0.00002 2.06132 A1 1.92632 -0.00001 -0.00003 -0.00003 -0.00007 1.92626 A2 1.93484 0.00004 -0.00035 0.00027 -0.00007 1.93476 A3 1.93899 -0.00002 0.00037 -0.00019 0.00019 1.93918 A4 1.90167 -0.00000 0.00021 -0.00009 0.00012 1.90179 A5 1.89123 0.00001 -0.00000 0.00004 0.00003 1.89127 A6 1.86917 -0.00001 -0.00019 -0.00001 -0.00020 1.86896 A7 2.12251 -0.00002 0.00026 -0.00011 0.00016 2.12267 A8 2.09433 0.00001 -0.00020 0.00005 -0.00014 2.09418 A9 2.06609 0.00001 -0.00007 0.00005 -0.00002 2.06608 A10 2.07538 0.00000 0.00006 -0.00003 0.00003 2.07542 A11 2.11392 -0.00002 0.00011 -0.00008 0.00003 2.11395 A12 2.09291 0.00002 -0.00016 0.00011 -0.00005 2.09286 A13 2.13205 -0.00002 -0.00006 -0.00001 -0.00007 2.13199 A14 2.09269 0.00004 0.00016 -0.00001 0.00015 2.09284 A15 2.05840 -0.00002 -0.00010 0.00002 -0.00008 2.05832 A16 2.07176 0.00001 0.00001 0.00002 0.00003 2.07179 A17 2.09807 -0.00001 -0.00009 0.00002 -0.00006 2.09800 A18 2.11332 0.00000 0.00008 -0.00005 0.00003 2.11335 A19 2.09407 -0.00001 -0.00001 -0.00001 -0.00002 2.09405 A20 2.08904 0.00001 0.00002 0.00001 0.00003 2.08907 A21 2.09999 -0.00000 -0.00001 0.00000 -0.00001 2.09998 A22 2.12628 0.00000 0.00006 -0.00003 0.00003 2.12631 A23 2.07006 -0.00000 -0.00004 0.00001 -0.00003 2.07003 A24 2.08668 0.00000 -0.00002 0.00001 -0.00001 2.08668 A25 2.17286 0.00006 -0.00016 0.00014 -0.00002 2.17284 A26 2.01359 0.00001 -0.00008 0.00019 0.00012 2.01371 A27 2.02019 -0.00006 0.00023 -0.00011 0.00012 2.02031 A28 2.00357 -0.00009 -0.00023 -0.00007 -0.00030 2.00328 A29 2.14905 0.00001 0.00011 -0.00007 0.00004 2.14910 A30 2.13027 0.00008 0.00011 0.00014 0.00024 2.13051 A31 1.89499 0.00002 0.00026 -0.00002 0.00024 1.89523 A32 1.89363 -0.00003 -0.00030 0.00006 -0.00024 1.89339 A33 1.98672 -0.00003 0.00014 -0.00025 -0.00011 1.98661 A34 1.87749 0.00002 0.00007 0.00011 0.00017 1.87766 A35 1.89780 0.00001 -0.00027 0.00005 -0.00022 1.89758 A36 1.91022 0.00002 0.00010 0.00006 0.00016 1.91038 D1 2.84198 -0.00001 -0.00711 0.00140 -0.00571 2.83627 D2 -0.27508 -0.00000 -0.00726 0.00155 -0.00570 -0.28078 D3 -1.33253 0.00001 -0.00710 0.00145 -0.00565 -1.33817 D4 1.83360 0.00002 -0.00724 0.00160 -0.00564 1.82796 D5 0.74369 -0.00000 -0.00733 0.00150 -0.00583 0.73786 D6 -2.37337 0.00001 -0.00747 0.00165 -0.00582 -2.37919 D7 -3.07751 0.00002 -0.00004 0.00023 0.00019 -3.07732 D8 0.01673 0.00001 0.00027 0.00028 0.00055 0.01728 D9 0.03993 0.00001 0.00010 0.00009 0.00019 0.04012 D10 3.13417 0.00000 0.00041 0.00013 0.00054 3.13471 D11 3.09190 -0.00001 0.00030 -0.00033 -0.00003 3.09187 D12 -0.02981 -0.00001 0.00048 -0.00028 0.00020 -0.02962 D13 -0.02594 -0.00000 0.00016 -0.00018 -0.00003 -0.02597 D14 3.13553 0.00000 0.00033 -0.00013 0.00020 3.13573 D15 -0.02354 -0.00000 -0.00027 0.00005 -0.00022 -0.02376 D16 3.10806 0.00000 -0.00029 0.00020 -0.00009 3.10796 D17 -3.11836 -0.00000 -0.00058 0.00001 -0.00057 -3.11893 D18 0.01323 0.00000 -0.00060 0.00015 -0.00045 0.01279 D19 1.12224 0.00000 -0.00086 0.00008 -0.00078 1.12146 D20 -2.44875 0.00001 -0.00082 0.00066 -0.00016 -2.44891 D21 -2.06718 0.00000 -0.00054 0.00013 -0.00042 -2.06760 D22 0.64502 0.00001 -0.00050 0.00070 0.00020 0.64522 D23 -0.00851 0.00000 0.00017 -0.00009 0.00008 -0.00843 D24 -3.14121 0.00000 0.00021 -0.00006 0.00016 -3.14105 D25 -3.14030 -0.00000 0.00019 -0.00023 -0.00004 -3.14034 D26 0.01019 -0.00000 0.00023 -0.00020 0.00003 0.01023 D27 0.02337 0.00000 0.00009 -0.00001 0.00009 0.02346 D28 -3.13203 0.00000 -0.00008 0.00008 -0.00000 -3.13203 D29 -3.12720 -0.00000 0.00005 -0.00004 0.00001 -3.12719 D30 0.00058 -0.00000 -0.00013 0.00005 -0.00008 0.00050 D31 -0.00613 0.00000 -0.00026 0.00015 -0.00011 -0.00624 D32 3.11540 -0.00001 -0.00044 0.00009 -0.00034 3.11506 D33 -3.13382 0.00000 -0.00008 0.00006 -0.00003 -3.13385 D34 -0.01229 -0.00001 -0.00026 0.00001 -0.00025 -0.01254 D35 3.02087 0.00001 -0.00016 0.00085 0.00069 3.02156 D36 -0.14596 0.00001 -0.00074 0.00079 0.00005 -0.14591 D37 0.31012 -0.00001 -0.00013 0.00020 0.00007 0.31019 D38 -2.85671 -0.00001 -0.00071 0.00014 -0.00057 -2.85728 D39 1.97024 -0.00002 -0.00949 -0.00141 -0.01090 1.95934 D40 -2.27732 -0.00001 -0.00943 -0.00126 -0.01069 -2.28802 D41 -0.14609 -0.00002 -0.00943 -0.00130 -0.01073 -0.15681 D42 -1.14642 -0.00002 -0.00892 -0.00135 -0.01026 -1.15668 D43 0.88921 -0.00000 -0.00886 -0.00120 -0.01006 0.87915 D44 3.02044 -0.00002 -0.00885 -0.00124 -0.01009 3.01035 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.020783 0.001800 NO RMS Displacement 0.003939 0.001200 NO Predicted change in Energy=-4.608318D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031476 0.035839 -0.001724 2 6 0 -0.007833 0.020900 1.501977 3 6 0 1.201586 -0.009424 2.220506 4 6 0 1.157255 -0.100686 3.615845 5 6 0 -0.037845 -0.134341 4.314598 6 6 0 -1.228065 -0.065089 3.603586 7 6 0 -1.204859 0.007514 2.217971 8 1 0 -2.138441 0.036350 1.668456 9 1 0 -2.171954 -0.081124 4.134542 10 1 0 -0.035366 -0.204774 5.393446 11 35 0 2.794365 -0.200265 4.623848 12 7 0 2.450926 -0.006199 1.551932 13 6 0 2.918226 1.033899 0.772019 14 6 0 4.348584 0.876668 0.293576 15 1 0 4.339912 0.735314 -0.788971 16 1 0 4.885855 1.802134 0.500472 17 1 0 4.876957 0.039578 0.751779 18 8 0 2.236698 1.990878 0.463959 19 1 0 3.157354 -0.606116 1.952153 20 1 0 -1.018064 -0.248899 -0.368598 21 1 0 0.216669 1.027406 -0.384372 22 1 0 0.702919 -0.660149 -0.413643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503961 0.000000 3 C 2.541810 1.407089 0.000000 4 C 3.810318 2.416744 1.399023 0.000000 5 C 4.319681 2.817062 2.436599 1.384794 0.000000 6 C 3.800036 2.431691 2.796285 2.385617 1.388148 7 C 2.510912 1.394882 2.406505 2.746878 2.403724 8 H 2.688644 2.137158 3.385651 3.830498 3.382855 9 H 4.658758 3.409432 3.879362 3.369431 2.142352 10 H 5.400534 3.898104 3.411123 2.143139 1.081147 11 Br 5.425591 4.200870 2.889536 1.925127 2.849806 12 N 2.928811 2.459416 1.416987 2.437673 3.720582 13 C 3.208667 3.181325 2.476589 3.532088 4.759518 14 C 4.469801 4.601189 3.794972 4.709275 6.035853 15 H 4.496449 4.966057 4.411425 5.498236 6.779932 16 H 5.249013 5.303206 4.451303 5.218115 6.522294 17 H 4.965934 4.942098 3.958272 4.696673 6.072826 18 O 3.030454 3.161680 2.856243 3.933729 4.951518 19 H 3.794520 3.257948 2.062301 2.650232 4.001627 20 H 1.090426 2.142990 3.418721 4.542000 4.786050 21 H 1.091421 2.149830 2.971610 4.261341 4.847139 22 H 1.092434 2.153741 2.758777 4.093433 4.814714 6 7 8 9 10 6 C 0.000000 7 C 1.387710 0.000000 8 H 2.140982 1.083686 0.000000 9 H 1.083097 2.148575 2.469110 0.000000 10 H 2.155375 3.390637 4.284462 2.482970 0.000000 11 Br 4.152005 4.671745 5.755250 4.991787 2.932520 12 N 4.212805 3.715986 4.591043 5.295895 4.580208 13 C 5.139774 4.488215 5.231499 6.201594 5.622776 14 C 6.553021 5.941334 6.684154 7.628093 6.811549 15 H 7.137056 6.349478 6.963947 8.204386 7.632110 16 H 7.106043 6.577785 7.336410 8.158786 7.224077 17 H 6.739069 6.256136 7.075035 7.819515 6.762818 18 O 5.107724 4.342189 4.940935 6.099393 5.855169 19 H 4.717186 4.413174 5.342162 5.782730 4.711373 20 H 3.981976 2.605951 2.342264 4.651653 5.845408 21 H 4.380024 3.135779 3.277627 5.230195 5.913119 22 H 4.496769 3.318250 3.590763 5.411668 5.871518 11 12 13 14 15 11 Br 0.000000 12 N 3.097140 0.000000 13 C 4.046614 1.381462 0.000000 14 C 4.725107 2.442134 1.516427 0.000000 15 H 5.706367 3.098054 2.132377 1.091771 0.000000 16 H 5.038468 3.210065 2.129668 1.089932 1.760347 17 H 4.403139 2.554989 2.196750 1.090802 1.773803 18 O 4.734636 2.284272 1.214575 2.393858 2.751324 19 H 2.726615 1.009514 2.034588 2.523600 3.272864 20 H 6.281838 3.972559 4.294293 5.523249 5.463817 21 H 5.764890 3.132015 2.938655 4.189876 4.153330 22 H 5.473751 2.710473 3.030375 4.019059 3.913554 16 17 18 19 20 16 H 0.000000 17 H 1.780404 0.000000 18 O 2.656123 3.295661 0.000000 19 H 3.300721 2.194278 3.131567 0.000000 20 H 6.310172 6.007474 4.037726 4.790366 0.000000 21 H 4.815024 4.897442 2.393421 4.095776 1.775885 22 H 4.939169 4.389809 3.186002 3.409423 1.770011 21 22 21 H 0.000000 22 H 1.756456 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 2.484821 1.818586 -0.559454 2 6 0 1.019668 1.721935 -0.234055 3 6 0 0.344732 0.487292 -0.230102 4 6 0 -1.034456 0.471129 0.004085 5 6 0 -1.752232 1.627531 0.259398 6 6 0 -1.075099 2.838866 0.292760 7 6 0 0.289772 2.877388 0.045008 8 1 0 0.807035 3.829650 0.048378 9 1 0 -1.619213 3.752187 0.499849 10 1 0 -2.817626 1.578492 0.436631 11 35 0 -1.996034 -1.196088 -0.039152 12 7 0 1.027493 -0.721502 -0.513837 13 6 0 2.038788 -1.250167 0.264774 14 6 0 2.504098 -2.632421 -0.150452 15 1 0 3.523869 -2.556082 -0.532817 16 1 0 2.530985 -3.268258 0.734388 17 1 0 1.878067 -3.097434 -0.913142 18 8 0 2.542679 -0.652260 1.194178 19 1 0 0.517328 -1.384073 -1.079391 20 1 0 2.750480 2.845499 -0.812243 21 1 0 3.092959 1.492816 0.286266 22 1 0 2.742891 1.178039 -1.405924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7872591 0.6216504 0.3678372 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 970.8331799535 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.40D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.76D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385210/Gau-330996.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000064 -0.000051 0.000098 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3053.26513693 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009436 0.000035507 -0.000018472 2 6 0.000011775 -0.000007575 0.000035092 3 6 0.000059224 0.000001852 -0.000068908 4 6 0.000012349 -0.000006193 0.000015198 5 6 0.000011550 -0.000002619 0.000009111 6 6 -0.000028438 -0.000008372 0.000013607 7 6 -0.000023672 -0.000016444 -0.000003774 8 1 0.000000983 0.000005593 -0.000000652 9 1 0.000004039 0.000002582 -0.000006528 10 1 -0.000000115 -0.000003088 0.000002196 11 35 -0.000001525 0.000003657 -0.000001118 12 7 -0.000122737 0.000000576 0.000045029 13 6 0.000069962 -0.000046643 -0.000020822 14 6 0.000076523 -0.000059548 -0.000017298 15 1 -0.000007758 -0.000020361 0.000006798 16 1 -0.000003637 0.000016524 -0.000000781 17 1 -0.000040809 0.000036469 0.000005214 18 8 -0.000071385 0.000081732 0.000018432 19 1 0.000036257 0.000005728 -0.000007898 20 1 0.000009091 0.000021023 0.000008522 21 1 0.000009137 -0.000018475 -0.000025901 22 1 0.000008621 -0.000021925 0.000012954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122737 RMS 0.000032129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099831 RMS 0.000021396 Search for a local minimum. Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -6.67D-07 DEPred=-4.61D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 2.93D-02 DXMaxT set to 4.89D-01 ITU= 0 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00048 0.00475 0.00888 0.01599 0.01889 Eigenvalues --- 0.02004 0.02124 0.02196 0.02210 0.02233 Eigenvalues --- 0.02238 0.02246 0.02287 0.02967 0.04438 Eigenvalues --- 0.06891 0.07225 0.07279 0.07659 0.15489 Eigenvalues --- 0.15882 0.15994 0.15997 0.16000 0.16009 Eigenvalues --- 0.16017 0.16130 0.16358 0.16996 0.17932 Eigenvalues --- 0.22126 0.22601 0.23548 0.24207 0.24864 Eigenvalues --- 0.24974 0.25038 0.26956 0.30406 0.31957 Eigenvalues --- 0.34401 0.34568 0.34629 0.34805 0.34835 Eigenvalues --- 0.35271 0.35586 0.35671 0.35853 0.37302 Eigenvalues --- 0.42093 0.43553 0.45689 0.46502 0.47055 Eigenvalues --- 0.47430 0.47682 0.49423 0.54389 0.93399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.99311558D-07. 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: 2.04208 -1.04208 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00422195 RMS(Int)= 0.00002241 Iteration 2 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84207 0.00002 0.00002 0.00003 0.00005 2.84213 R2 2.06061 -0.00002 0.00002 -0.00002 -0.00001 2.06060 R3 2.06249 -0.00001 0.00002 -0.00001 0.00001 2.06250 R4 2.06440 0.00002 -0.00010 0.00004 -0.00006 2.06435 R5 2.65901 -0.00002 -0.00012 0.00001 -0.00011 2.65890 R6 2.63594 0.00002 0.00009 0.00001 0.00010 2.63604 R7 2.64377 0.00002 0.00016 0.00000 0.00016 2.64393 R8 2.67772 -0.00007 0.00001 -0.00010 -0.00009 2.67763 R9 2.61688 0.00002 0.00002 0.00001 0.00003 2.61691 R10 3.63796 -0.00000 -0.00001 0.00000 -0.00001 3.63796 R11 2.62322 0.00003 0.00003 0.00002 0.00006 2.62328 R12 2.04307 0.00000 0.00001 0.00000 0.00001 2.04308 R13 2.62239 0.00001 -0.00005 0.00002 -0.00003 2.62236 R14 2.04676 -0.00001 0.00000 -0.00001 -0.00001 2.04675 R15 2.04787 -0.00000 0.00001 -0.00000 0.00001 2.04788 R16 2.61059 0.00002 0.00021 -0.00004 0.00017 2.61075 R17 1.90771 0.00002 -0.00006 0.00003 -0.00004 1.90767 R18 2.86563 0.00003 0.00024 -0.00002 0.00022 2.86585 R19 2.29521 0.00010 -0.00027 0.00011 -0.00016 2.29506 R20 2.06315 -0.00000 0.00010 -0.00000 0.00010 2.06324 R21 2.05967 0.00001 -0.00009 0.00000 -0.00008 2.05959 R22 2.06132 -0.00005 -0.00002 -0.00005 -0.00006 2.06125 A1 1.92626 -0.00001 -0.00007 -0.00001 -0.00007 1.92618 A2 1.93476 0.00005 -0.00008 0.00017 0.00009 1.93485 A3 1.93918 -0.00004 0.00019 -0.00015 0.00004 1.93922 A4 1.90179 -0.00001 0.00013 -0.00005 0.00008 1.90188 A5 1.89127 0.00001 0.00003 -0.00000 0.00003 1.89130 A6 1.86896 -0.00001 -0.00021 0.00004 -0.00017 1.86879 A7 2.12267 -0.00004 0.00017 -0.00010 0.00006 2.12273 A8 2.09418 0.00002 -0.00015 0.00007 -0.00008 2.09410 A9 2.06608 0.00002 -0.00002 0.00003 0.00002 2.06609 A10 2.07542 0.00000 0.00003 -0.00002 0.00002 2.07543 A11 2.11395 -0.00002 0.00003 -0.00003 -0.00000 2.11395 A12 2.09286 0.00002 -0.00005 0.00004 -0.00000 2.09286 A13 2.13199 -0.00001 -0.00007 0.00001 -0.00006 2.13192 A14 2.09284 0.00000 0.00015 -0.00003 0.00012 2.09296 A15 2.05832 0.00000 -0.00008 0.00003 -0.00006 2.05826 A16 2.07179 0.00000 0.00003 0.00001 0.00004 2.07183 A17 2.09800 -0.00000 -0.00007 0.00001 -0.00005 2.09795 A18 2.11335 -0.00000 0.00003 -0.00002 0.00001 2.11337 A19 2.09405 -0.00001 -0.00002 -0.00001 -0.00003 2.09402 A20 2.08907 0.00001 0.00003 0.00001 0.00004 2.08911 A21 2.09998 -0.00000 -0.00001 0.00000 -0.00001 2.09997 A22 2.12631 -0.00001 0.00003 -0.00002 0.00001 2.12632 A23 2.07003 0.00000 -0.00003 0.00001 -0.00002 2.07000 A24 2.08668 0.00001 -0.00001 0.00001 0.00001 2.08668 A25 2.17284 0.00004 -0.00002 0.00014 0.00012 2.17296 A26 2.01371 0.00002 0.00012 0.00007 0.00019 2.01390 A27 2.02031 -0.00005 0.00012 -0.00011 0.00002 2.02033 A28 2.00328 -0.00005 -0.00031 -0.00005 -0.00037 2.00291 A29 2.14910 -0.00001 0.00004 -0.00004 0.00000 2.14910 A30 2.13051 0.00006 0.00025 0.00009 0.00034 2.13086 A31 1.89523 0.00000 0.00025 -0.00002 0.00023 1.89546 A32 1.89339 -0.00000 -0.00024 0.00005 -0.00019 1.89320 A33 1.98661 -0.00004 -0.00011 -0.00014 -0.00026 1.98635 A34 1.87766 0.00001 0.00018 0.00008 0.00026 1.87792 A35 1.89758 0.00001 -0.00023 0.00000 -0.00022 1.89736 A36 1.91038 0.00002 0.00017 0.00005 0.00022 1.91060 D1 2.83627 0.00000 -0.00595 0.00197 -0.00398 2.83229 D2 -0.28078 0.00001 -0.00594 0.00221 -0.00373 -0.28451 D3 -1.33817 0.00001 -0.00588 0.00202 -0.00386 -1.34204 D4 1.82796 0.00002 -0.00588 0.00226 -0.00362 1.82434 D5 0.73786 0.00001 -0.00607 0.00208 -0.00400 0.73386 D6 -2.37919 0.00002 -0.00607 0.00232 -0.00375 -2.38294 D7 -3.07732 0.00001 0.00020 0.00022 0.00042 -3.07689 D8 0.01728 0.00001 0.00057 0.00007 0.00064 0.01792 D9 0.04012 0.00000 0.00019 -0.00001 0.00018 0.04030 D10 3.13471 0.00000 0.00056 -0.00016 0.00040 3.13511 D11 3.09187 -0.00001 -0.00003 -0.00028 -0.00031 3.09156 D12 -0.02962 -0.00001 0.00020 -0.00028 -0.00008 -0.02970 D13 -0.02597 -0.00000 -0.00003 -0.00005 -0.00008 -0.02605 D14 3.13573 -0.00000 0.00021 -0.00005 0.00016 3.13589 D15 -0.02376 0.00000 -0.00023 0.00008 -0.00015 -0.02391 D16 3.10796 0.00000 -0.00010 0.00005 -0.00004 3.10792 D17 -3.11893 0.00000 -0.00059 0.00023 -0.00037 -3.11930 D18 0.01279 0.00000 -0.00046 0.00020 -0.00026 0.01253 D19 1.12146 -0.00000 -0.00081 -0.00008 -0.00089 1.12057 D20 -2.44891 -0.00000 -0.00017 0.00015 -0.00001 -2.44892 D21 -2.06760 -0.00000 -0.00043 -0.00024 -0.00067 -2.06826 D22 0.64522 -0.00000 0.00021 0.00000 0.00021 0.64543 D23 -0.00843 -0.00000 0.00008 -0.00007 0.00001 -0.00842 D24 -3.14105 -0.00000 0.00016 -0.00009 0.00008 -3.14098 D25 -3.14034 -0.00000 -0.00005 -0.00005 -0.00009 -3.14044 D26 0.01023 -0.00000 0.00004 -0.00007 -0.00003 0.01020 D27 0.02346 0.00000 0.00009 0.00000 0.00009 0.02355 D28 -3.13203 0.00000 -0.00000 0.00003 0.00003 -3.13201 D29 -3.12719 -0.00000 0.00001 0.00002 0.00003 -3.12716 D30 0.00050 0.00000 -0.00008 0.00004 -0.00004 0.00046 D31 -0.00624 0.00000 -0.00012 0.00006 -0.00006 -0.00630 D32 3.11506 0.00000 -0.00036 0.00005 -0.00030 3.11476 D33 -3.13385 0.00000 -0.00003 0.00003 0.00001 -3.13384 D34 -0.01254 -0.00000 -0.00026 0.00003 -0.00023 -0.01278 D35 3.02156 0.00002 0.00072 0.00050 0.00122 3.02278 D36 -0.14591 0.00002 0.00005 0.00046 0.00052 -0.14539 D37 0.31019 -0.00000 0.00008 0.00022 0.00030 0.31049 D38 -2.85728 0.00000 -0.00059 0.00019 -0.00040 -2.85768 D39 1.95934 -0.00002 -0.01136 -0.00126 -0.01262 1.94672 D40 -2.28802 -0.00001 -0.01114 -0.00115 -0.01230 -2.30031 D41 -0.15681 -0.00001 -0.01118 -0.00116 -0.01233 -0.16914 D42 -1.15668 -0.00002 -0.01070 -0.00123 -0.01193 -1.16861 D43 0.87915 -0.00001 -0.01048 -0.00112 -0.01160 0.86755 D44 3.01035 -0.00001 -0.01052 -0.00112 -0.01164 2.99872 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.024104 0.001800 NO RMS Displacement 0.004222 0.001200 NO Predicted change in Energy=-3.997291D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031119 0.037359 -0.001656 2 6 0 -0.007584 0.021704 1.502066 3 6 0 1.201678 -0.009550 2.220704 4 6 0 1.157151 -0.101962 3.616046 5 6 0 -0.038100 -0.135687 4.314572 6 6 0 -1.228220 -0.065346 3.603443 7 6 0 -1.204763 0.008275 2.217900 8 1 0 -2.138247 0.037675 1.668236 9 1 0 -2.172204 -0.081396 4.134224 10 1 0 -0.035781 -0.206949 5.393371 11 35 0 2.793986 -0.202910 4.624352 12 7 0 2.451070 -0.005850 1.552328 13 6 0 2.918384 1.034530 0.772642 14 6 0 4.348453 0.876330 0.293292 15 1 0 4.338474 0.722559 -0.787602 16 1 0 4.883066 1.805716 0.488961 17 1 0 4.879989 0.045987 0.759956 18 8 0 2.236973 1.991648 0.465079 19 1 0 3.157458 -0.606216 1.951897 20 1 0 -1.016693 -0.250629 -0.368709 21 1 0 0.213712 1.029930 -0.383847 22 1 0 0.705721 -0.655802 -0.413896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503988 0.000000 3 C 2.541825 1.407029 0.000000 4 C 3.810402 2.416777 1.399107 0.000000 5 C 4.319701 2.817071 2.436646 1.384811 0.000000 6 C 3.800045 2.431731 2.796334 2.385685 1.388178 7 C 2.510920 1.394933 2.406509 2.746926 2.403718 8 H 2.688592 2.137193 3.385639 3.830549 3.382863 9 H 4.658739 3.409467 3.879407 3.369500 2.142398 10 H 5.400558 3.898119 3.411171 2.143127 1.081153 11 Br 5.425763 4.200942 2.889698 1.925124 2.849771 12 N 2.928823 2.459322 1.416941 2.437703 3.720594 13 C 3.208342 3.181063 2.476705 3.532493 4.759777 14 C 4.468951 4.600715 3.794983 4.709794 6.036284 15 H 4.492277 4.962055 4.407422 5.494794 6.776663 16 H 5.245666 5.303540 4.454968 5.224972 6.528569 17 H 4.969820 4.943650 3.958136 4.694535 6.070906 18 O 3.030071 3.161338 2.856370 3.934185 4.951778 19 H 3.794415 3.257932 2.062364 2.650452 4.001903 20 H 1.090422 2.142958 3.418238 4.541582 4.785810 21 H 1.091426 2.149921 2.973261 4.262675 4.847392 22 H 1.092405 2.153771 2.757668 4.092794 4.814790 6 7 8 9 10 6 C 0.000000 7 C 1.387696 0.000000 8 H 2.140978 1.083691 0.000000 9 H 1.083093 2.148553 2.469094 0.000000 10 H 2.155413 3.390642 4.284487 2.483046 0.000000 11 Br 4.152026 4.671788 5.755295 4.991796 2.932403 12 N 4.212813 3.715953 4.590987 5.295900 4.580227 13 C 5.139795 4.488019 5.231188 6.201581 5.623122 14 C 6.553102 5.941031 6.683644 7.628169 6.812182 15 H 7.133733 6.345921 6.960468 8.201197 7.629057 16 H 7.109760 6.578882 7.335904 8.162473 7.231813 17 H 6.738548 6.257095 7.076770 7.818908 6.759978 18 O 5.107653 4.341855 4.940460 6.099260 5.855536 19 H 4.717448 4.413313 5.342242 5.783017 4.711681 20 H 3.982093 2.606329 2.343106 4.651908 5.845140 21 H 4.379187 3.134476 3.275260 5.228825 5.913406 22 H 4.497530 3.319232 3.592261 5.412743 5.871596 11 12 13 14 15 11 Br 0.000000 12 N 3.097379 0.000000 13 C 4.047519 1.381552 0.000000 14 C 4.726438 2.442023 1.516543 0.000000 15 H 5.703612 3.093242 2.132684 1.091822 0.000000 16 H 5.049782 3.213584 2.129596 1.089888 1.760518 17 H 4.398513 2.555423 2.196650 1.090768 1.773675 18 O 4.735600 2.284283 1.214492 2.394117 2.756102 19 H 2.727047 1.009494 2.034662 2.523368 3.265776 20 H 6.281259 3.971862 4.294082 5.522054 5.458972 21 H 5.767128 3.134867 2.941553 4.192636 4.155857 22 H 5.472651 2.708269 3.026710 4.014604 3.903387 16 17 18 19 20 16 H 0.000000 17 H 1.780476 0.000000 18 O 2.652725 3.295160 0.000000 19 H 3.306860 2.193902 3.131584 0.000000 20 H 6.306449 6.011050 4.038483 4.789070 0.000000 21 H 4.813159 4.904138 2.395654 4.098575 1.775938 22 H 4.931981 4.392602 3.182188 3.407411 1.770005 21 22 21 H 0.000000 22 H 1.756323 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 2.484761 1.818282 -0.559781 2 6 0 1.019657 1.721608 -0.234044 3 6 0 0.344677 0.487056 -0.230001 4 6 0 -1.034626 0.470985 0.004019 5 6 0 -1.752293 1.627497 0.259239 6 6 0 -1.075043 2.838798 0.292677 7 6 0 0.289827 2.877175 0.044974 8 1 0 0.807155 3.829408 0.048116 9 1 0 -1.619060 3.752183 0.499714 10 1 0 -2.817707 1.578533 0.436404 11 35 0 -1.996477 -1.196073 -0.039129 12 7 0 1.027441 -0.721807 -0.513201 13 6 0 2.039219 -1.249981 0.265274 14 6 0 2.505214 -2.631870 -0.150817 15 1 0 3.520188 -2.553015 -0.545388 16 1 0 2.544592 -3.264528 0.735777 17 1 0 1.872202 -3.101562 -0.904780 18 8 0 2.543146 -0.651738 1.194335 19 1 0 0.517579 -1.384604 -1.078727 20 1 0 2.749464 2.844473 -0.816457 21 1 0 3.093240 1.496162 0.287097 22 1 0 2.743443 1.174757 -1.403764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7873852 0.6214404 0.3677927 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 970.8047139817 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.40D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.76D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385210/Gau-330996.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 -0.000054 -0.000031 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3053.26513755 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004467 0.000040277 -0.000003301 2 6 -0.000034350 -0.000025618 0.000031271 3 6 0.000095933 0.000014994 -0.000014422 4 6 -0.000027283 0.000006537 -0.000007759 5 6 0.000029749 0.000001234 -0.000001770 6 6 -0.000012485 -0.000007116 0.000005364 7 6 -0.000006156 -0.000031823 -0.000019206 8 1 0.000001814 0.000011709 0.000001033 9 1 0.000004320 0.000001720 -0.000002577 10 1 -0.000003916 -0.000005302 -0.000001087 11 35 -0.000000798 0.000003769 -0.000019329 12 7 -0.000108217 0.000023455 0.000014236 13 6 0.000133744 -0.000194232 0.000012461 14 6 0.000017371 0.000023329 0.000005214 15 1 -0.000011220 -0.000020950 0.000006165 16 1 0.000003119 -0.000000280 -0.000013991 17 1 -0.000026005 0.000012792 0.000007450 18 8 -0.000105549 0.000151910 -0.000006879 19 1 0.000035399 0.000005602 0.000013474 20 1 0.000002307 0.000033005 0.000000247 21 1 0.000005434 -0.000010081 -0.000021623 22 1 0.000002322 -0.000034930 0.000015031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194232 RMS 0.000044001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180732 RMS 0.000024347 Search for a local minimum. Step number 12 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -6.20D-07 DEPred=-4.00D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 3.11D-02 DXMaxT set to 4.89D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00028 0.00405 0.00814 0.01640 0.01900 Eigenvalues --- 0.02023 0.02122 0.02179 0.02200 0.02235 Eigenvalues --- 0.02240 0.02243 0.02278 0.03031 0.04418 Eigenvalues --- 0.07033 0.07216 0.07331 0.07612 0.15442 Eigenvalues --- 0.15920 0.15985 0.15996 0.15999 0.16001 Eigenvalues --- 0.16037 0.16146 0.16230 0.16776 0.17656 Eigenvalues --- 0.22123 0.22462 0.23560 0.24708 0.24815 Eigenvalues --- 0.24989 0.25262 0.28011 0.31276 0.31937 Eigenvalues --- 0.34376 0.34560 0.34636 0.34796 0.34833 Eigenvalues --- 0.35310 0.35597 0.35660 0.35857 0.37244 Eigenvalues --- 0.41914 0.43565 0.45684 0.46226 0.47330 Eigenvalues --- 0.47457 0.48385 0.50572 0.55556 0.94518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.26063033D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.69759 -1.69759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00725336 RMS(Int)= 0.00006972 Iteration 2 RMS(Cart)= 0.00007232 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84213 0.00001 0.00009 0.00000 0.00009 2.84221 R2 2.06060 -0.00001 -0.00001 -0.00001 -0.00003 2.06057 R3 2.06250 -0.00000 0.00002 -0.00001 0.00001 2.06250 R4 2.06435 0.00002 -0.00010 0.00005 -0.00005 2.06430 R5 2.65890 0.00001 -0.00019 0.00004 -0.00015 2.65875 R6 2.63604 -0.00001 0.00016 -0.00003 0.00013 2.63617 R7 2.64393 -0.00004 0.00027 -0.00005 0.00022 2.64415 R8 2.67763 -0.00007 -0.00015 -0.00005 -0.00019 2.67744 R9 2.61691 -0.00001 0.00006 -0.00001 0.00004 2.61696 R10 3.63796 -0.00001 -0.00001 -0.00001 -0.00002 3.63793 R11 2.62328 0.00002 0.00009 -0.00000 0.00009 2.62337 R12 2.04308 -0.00000 0.00002 -0.00000 0.00001 2.04310 R13 2.62236 0.00001 -0.00005 0.00002 -0.00002 2.62234 R14 2.04675 -0.00001 -0.00001 -0.00000 -0.00001 2.04673 R15 2.04788 -0.00000 0.00002 -0.00001 0.00001 2.04789 R16 2.61075 -0.00002 0.00029 -0.00010 0.00018 2.61094 R17 1.90767 0.00003 -0.00007 0.00003 -0.00004 1.90763 R18 2.86585 -0.00002 0.00037 -0.00008 0.00029 2.86614 R19 2.29506 0.00018 -0.00027 0.00014 -0.00013 2.29493 R20 2.06324 -0.00000 0.00016 0.00000 0.00017 2.06341 R21 2.05959 -0.00000 -0.00014 -0.00002 -0.00016 2.05943 R22 2.06125 -0.00002 -0.00011 0.00000 -0.00011 2.06115 A1 1.92618 0.00000 -0.00013 0.00002 -0.00010 1.92608 A2 1.93485 0.00004 0.00015 0.00009 0.00025 1.93510 A3 1.93922 -0.00004 0.00007 -0.00013 -0.00006 1.93916 A4 1.90188 -0.00002 0.00014 -0.00006 0.00008 1.90195 A5 1.89130 0.00001 0.00006 -0.00001 0.00004 1.89134 A6 1.86879 0.00001 -0.00030 0.00009 -0.00021 1.86858 A7 2.12273 -0.00004 0.00010 -0.00009 0.00001 2.12275 A8 2.09410 0.00002 -0.00014 0.00007 -0.00007 2.09403 A9 2.06609 0.00001 0.00003 0.00002 0.00005 2.06614 A10 2.07543 -0.00000 0.00003 -0.00002 0.00001 2.07544 A11 2.11395 -0.00001 -0.00000 -0.00000 -0.00001 2.11394 A12 2.09286 0.00001 -0.00001 0.00002 0.00001 2.09287 A13 2.13192 0.00001 -0.00011 0.00002 -0.00008 2.13184 A14 2.09296 -0.00003 0.00020 -0.00006 0.00014 2.09310 A15 2.05826 0.00002 -0.00009 0.00004 -0.00005 2.05821 A16 2.07183 -0.00000 0.00007 -0.00001 0.00006 2.07189 A17 2.09795 0.00000 -0.00009 0.00003 -0.00006 2.09789 A18 2.11337 -0.00000 0.00002 -0.00002 -0.00000 2.11337 A19 2.09402 -0.00000 -0.00005 0.00001 -0.00004 2.09398 A20 2.08911 0.00000 0.00006 -0.00001 0.00005 2.08916 A21 2.09997 0.00000 -0.00002 0.00000 -0.00002 2.09995 A22 2.12632 -0.00002 0.00002 -0.00002 -0.00000 2.12632 A23 2.07000 0.00001 -0.00004 0.00001 -0.00003 2.06998 A24 2.08668 0.00001 0.00001 0.00001 0.00002 2.08671 A25 2.17296 0.00002 0.00020 0.00011 0.00031 2.17327 A26 2.01390 0.00001 0.00032 0.00002 0.00034 2.01424 A27 2.02033 -0.00002 0.00003 -0.00002 0.00000 2.02033 A28 2.00291 0.00000 -0.00062 0.00006 -0.00056 2.00235 A29 2.14910 -0.00002 0.00001 -0.00003 -0.00003 2.14907 A30 2.13086 0.00002 0.00058 -0.00003 0.00056 2.13142 A31 1.89546 -0.00001 0.00039 -0.00005 0.00033 1.89579 A32 1.89320 0.00002 -0.00032 0.00013 -0.00019 1.89301 A33 1.98635 -0.00004 -0.00044 -0.00009 -0.00053 1.98582 A34 1.87792 0.00001 0.00044 0.00004 0.00047 1.87839 A35 1.89736 0.00001 -0.00038 -0.00005 -0.00042 1.89693 A36 1.91060 0.00001 0.00037 0.00003 0.00040 1.91099 D1 2.83229 0.00002 -0.00675 0.00284 -0.00391 2.82838 D2 -0.28451 0.00002 -0.00633 0.00280 -0.00353 -0.28804 D3 -1.34204 0.00002 -0.00656 0.00284 -0.00372 -1.34576 D4 1.82434 0.00002 -0.00614 0.00280 -0.00334 1.82100 D5 0.73386 0.00003 -0.00678 0.00292 -0.00386 0.73000 D6 -2.38294 0.00002 -0.00637 0.00289 -0.00348 -2.38642 D7 -3.07689 -0.00000 0.00072 -0.00009 0.00063 -3.07627 D8 0.01792 -0.00000 0.00109 -0.00018 0.00091 0.01883 D9 0.04030 -0.00000 0.00030 -0.00005 0.00025 0.04055 D10 3.13511 -0.00000 0.00068 -0.00014 0.00053 3.13564 D11 3.09156 -0.00000 -0.00053 -0.00001 -0.00054 3.09101 D12 -0.02970 -0.00000 -0.00013 -0.00011 -0.00024 -0.02993 D13 -0.02605 -0.00000 -0.00013 -0.00004 -0.00018 -0.02622 D14 3.13589 -0.00001 0.00027 -0.00014 0.00013 3.13602 D15 -0.02391 0.00001 -0.00025 0.00010 -0.00015 -0.02406 D16 3.10792 0.00000 -0.00007 0.00009 0.00002 3.10794 D17 -3.11930 0.00001 -0.00062 0.00020 -0.00043 -3.11973 D18 0.01253 0.00000 -0.00044 0.00018 -0.00026 0.01227 D19 1.12057 -0.00001 -0.00151 0.00004 -0.00147 1.11910 D20 -2.44892 -0.00001 -0.00002 0.00031 0.00029 -2.44863 D21 -2.06826 -0.00001 -0.00114 -0.00005 -0.00118 -2.06945 D22 0.64543 -0.00001 0.00036 0.00021 0.00057 0.64600 D23 -0.00842 -0.00000 0.00002 -0.00006 -0.00004 -0.00846 D24 -3.14098 -0.00000 0.00013 -0.00006 0.00007 -3.14091 D25 -3.14044 -0.00000 -0.00016 -0.00004 -0.00021 -3.14064 D26 0.01020 -0.00000 -0.00005 -0.00005 -0.00010 0.01009 D27 0.02355 -0.00000 0.00016 -0.00004 0.00012 0.02367 D28 -3.13201 0.00000 0.00004 0.00004 0.00008 -3.13193 D29 -3.12716 0.00000 0.00005 -0.00003 0.00001 -3.12715 D30 0.00046 0.00000 -0.00007 0.00005 -0.00002 0.00044 D31 -0.00630 0.00000 -0.00010 0.00009 -0.00001 -0.00632 D32 3.11476 0.00001 -0.00051 0.00019 -0.00032 3.11444 D33 -3.13384 0.00000 0.00001 0.00001 0.00002 -3.13382 D34 -0.01278 0.00000 -0.00040 0.00011 -0.00028 -0.01306 D35 3.02278 0.00001 0.00207 0.00040 0.00247 3.02525 D36 -0.14539 0.00002 0.00088 0.00043 0.00131 -0.14408 D37 0.31049 0.00001 0.00050 0.00013 0.00063 0.31112 D38 -2.85768 0.00001 -0.00068 0.00016 -0.00052 -2.85820 D39 1.94672 -0.00002 -0.02143 -0.00097 -0.02239 1.92432 D40 -2.30031 -0.00001 -0.02088 -0.00088 -0.02176 -2.32207 D41 -0.16914 -0.00000 -0.02094 -0.00081 -0.02174 -0.19089 D42 -1.16861 -0.00002 -0.02024 -0.00100 -0.02124 -1.18985 D43 0.86755 -0.00001 -0.01969 -0.00091 -0.02060 0.84694 D44 2.99872 -0.00001 -0.01975 -0.00084 -0.02059 2.97813 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.042442 0.001800 NO RMS Displacement 0.007253 0.001200 NO Predicted change in Energy=-6.305328D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030291 0.040027 -0.001500 2 6 0 -0.007139 0.023040 1.502260 3 6 0 1.201846 -0.009576 2.221149 4 6 0 1.156911 -0.103956 3.616463 5 6 0 -0.038616 -0.138143 4.314541 6 6 0 -1.228543 -0.066225 3.603156 7 6 0 -1.204613 0.009252 2.217733 8 1 0 -2.137900 0.039578 1.667777 9 1 0 -2.172703 -0.082533 4.133598 10 1 0 -0.036633 -0.210876 5.393250 11 35 0 2.793293 -0.206778 4.625292 12 7 0 2.451334 -0.004950 1.553175 13 6 0 2.918688 1.035821 0.773861 14 6 0 4.348084 0.875805 0.292627 15 1 0 4.335564 0.700100 -0.784982 16 1 0 4.878147 1.811687 0.468208 17 1 0 4.885161 0.057526 0.773896 18 8 0 2.237536 1.993380 0.467369 19 1 0 3.157651 -0.606163 1.951538 20 1 0 -1.014825 -0.250879 -0.369002 21 1 0 0.211533 1.033625 -0.382945 22 1 0 0.708918 -0.650348 -0.414107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504034 0.000000 3 C 2.541809 1.406951 0.000000 4 C 3.810490 2.416814 1.399224 0.000000 5 C 4.319725 2.817072 2.436713 1.384834 0.000000 6 C 3.800084 2.431781 2.796416 2.385789 1.388225 7 C 2.510971 1.395004 2.406535 2.747008 2.403722 8 H 2.688587 2.137244 3.385638 3.830634 3.382889 9 H 4.658754 3.409509 3.879481 3.369602 2.142467 10 H 5.400586 3.898127 3.411243 2.143117 1.081160 11 Br 5.425933 4.201020 2.889896 1.925112 2.849734 12 N 2.928737 2.459160 1.416838 2.437723 3.720583 13 C 3.207689 3.180684 2.476902 3.533176 4.760279 14 C 4.467125 4.599825 3.794984 4.710775 6.037137 15 H 4.484443 4.954690 4.400073 5.488448 6.770615 16 H 5.239482 5.304201 4.461501 5.237251 6.539930 17 H 4.976265 4.946342 3.958011 4.691067 6.067786 18 O 3.029599 3.160982 2.856611 3.934890 4.952272 19 H 3.794061 3.257859 2.062469 2.650877 4.002368 20 H 1.090408 2.142915 3.417710 4.541140 4.785527 21 H 1.091429 2.150139 2.974944 4.264164 4.847885 22 H 1.092379 2.153753 2.756473 4.092033 4.814694 6 7 8 9 10 6 C 0.000000 7 C 1.387683 0.000000 8 H 2.140984 1.083696 0.000000 9 H 1.083085 2.148525 2.469088 0.000000 10 H 2.155462 3.390655 4.284531 2.483142 0.000000 11 Br 4.152070 4.671858 5.755367 4.991826 2.932279 12 N 4.212799 3.715883 4.590881 5.295878 4.580237 13 C 5.139935 4.487785 5.230742 6.201678 5.623783 14 C 6.553304 5.940487 6.682687 7.628377 6.813441 15 H 7.127572 6.339331 6.953995 8.195272 7.623420 16 H 7.116609 6.581001 7.335139 8.169312 7.245818 17 H 6.737759 6.258781 7.079741 7.817970 6.755333 18 O 5.107723 4.341535 4.939916 6.099251 5.856185 19 H 4.717846 4.413496 5.342319 5.783447 4.712227 20 H 3.982186 2.606700 2.343957 4.652142 5.844828 21 H 4.378640 3.133422 3.273137 5.227767 5.913950 22 H 4.498150 3.320129 3.593691 5.413666 5.871489 11 12 13 14 15 11 Br 0.000000 12 N 3.097673 0.000000 13 C 4.048864 1.381649 0.000000 14 C 4.728779 2.441796 1.516696 0.000000 15 H 5.698429 3.084541 2.133129 1.091911 0.000000 16 H 5.069731 3.219743 2.129524 1.089804 1.760826 17 H 4.390788 2.556304 2.196379 1.090711 1.773431 18 O 4.736864 2.284295 1.214423 2.394560 2.764539 19 H 2.727861 1.009473 2.034734 2.522964 3.253051 20 H 6.280659 3.971083 4.293513 5.519779 5.450143 21 H 5.769448 3.137500 2.943959 4.194324 4.156983 22 H 5.471464 2.706058 3.022833 4.009008 3.887649 16 17 18 19 20 16 H 0.000000 17 H 1.780611 0.000000 18 O 2.646854 3.294147 0.000000 19 H 3.317586 2.193539 3.131612 0.000000 20 H 6.299383 6.017571 4.039068 4.787556 0.000000 21 H 4.806988 4.912621 2.397677 4.101016 1.775978 22 H 4.921643 4.399255 3.178517 3.405074 1.770000 21 22 21 H 0.000000 22 H 1.756169 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 2.484254 1.818246 -0.560035 2 6 0 1.019200 1.721334 -0.233934 3 6 0 0.344433 0.486756 -0.229749 4 6 0 -1.035055 0.470542 0.003874 5 6 0 -1.752858 1.627079 0.258720 6 6 0 -1.075712 2.838491 0.292243 7 6 0 0.289199 2.876935 0.044847 8 1 0 0.806436 3.829224 0.047743 9 1 0 -1.619820 3.751861 0.499063 10 1 0 -2.818317 1.578022 0.435633 11 35 0 -1.996859 -1.196536 -0.039014 12 7 0 1.027485 -0.722034 -0.512053 13 6 0 2.040149 -1.249255 0.266089 14 6 0 2.507963 -2.630130 -0.151879 15 1 0 3.514089 -2.546340 -0.567763 16 1 0 2.569601 -3.257397 0.737171 17 1 0 1.863212 -3.108043 -0.890491 18 8 0 2.543752 -0.650557 1.194941 19 1 0 0.518413 -1.385239 -1.077775 20 1 0 2.747823 2.843741 -0.820574 21 1 0 3.093269 1.499810 0.287855 22 1 0 2.743517 1.171826 -1.401592 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7875837 0.6211155 0.3677266 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 970.7631710207 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.41D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.76D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385210/Gau-330996.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000071 -0.000084 -0.000175 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3053.26513851 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021205 0.000039179 0.000020516 2 6 -0.000100335 -0.000039593 0.000014990 3 6 0.000127446 0.000035746 0.000075249 4 6 -0.000077133 0.000023520 -0.000043345 5 6 0.000045919 0.000006078 -0.000018708 6 6 0.000016713 -0.000002544 -0.000007132 7 6 0.000024448 -0.000051930 -0.000037970 8 1 0.000002741 0.000017848 0.000003388 9 1 0.000003298 -0.000000262 0.000004043 10 1 -0.000007680 -0.000007363 -0.000005625 11 35 0.000000422 0.000002198 -0.000042486 12 7 -0.000061598 0.000036507 -0.000039276 13 6 0.000186000 -0.000337830 0.000053349 14 6 -0.000075142 0.000147466 0.000032526 15 1 -0.000012785 -0.000022389 0.000003376 16 1 0.000009497 -0.000027164 -0.000031213 17 1 0.000004669 -0.000027284 0.000013444 18 8 -0.000115435 0.000204613 -0.000034754 19 1 0.000025034 0.000007306 0.000045568 20 1 -0.000008784 0.000042549 -0.000012393 21 1 -0.000000660 0.000003176 -0.000006680 22 1 -0.000007839 -0.000049828 0.000013134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337830 RMS 0.000068513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234906 RMS 0.000035761 Search for a local minimum. Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -9.59D-07 DEPred=-6.31D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 5.33D-02 DXMaxT set to 4.89D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00017 0.00317 0.00747 0.01666 0.01914 Eigenvalues --- 0.02033 0.02091 0.02176 0.02202 0.02236 Eigenvalues --- 0.02241 0.02245 0.02271 0.03064 0.04422 Eigenvalues --- 0.07054 0.07232 0.07403 0.07589 0.15461 Eigenvalues --- 0.15927 0.15948 0.15994 0.15999 0.16001 Eigenvalues --- 0.16062 0.16068 0.16284 0.17027 0.17558 Eigenvalues --- 0.22108 0.22675 0.23563 0.24750 0.24837 Eigenvalues --- 0.24987 0.25806 0.28501 0.31647 0.32498 Eigenvalues --- 0.34395 0.34541 0.34637 0.34784 0.34834 Eigenvalues --- 0.35573 0.35632 0.35847 0.36692 0.37289 Eigenvalues --- 0.41865 0.43544 0.45581 0.46054 0.47350 Eigenvalues --- 0.47494 0.48520 0.50656 0.63118 0.92469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.64609712D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.70167 -2.00000 1.29833 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01175545 RMS(Int)= 0.00018769 Iteration 2 RMS(Cart)= 0.00019456 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84221 -0.00001 -0.00000 0.00010 0.00010 2.84231 R2 2.06057 0.00000 -0.00001 -0.00004 -0.00005 2.06053 R3 2.06250 0.00001 -0.00001 0.00000 -0.00000 2.06250 R4 2.06430 0.00002 0.00004 -0.00003 0.00001 2.06430 R5 2.65875 0.00005 0.00004 -0.00016 -0.00012 2.65863 R6 2.63617 -0.00005 -0.00003 0.00015 0.00012 2.63629 R7 2.64415 -0.00011 -0.00005 0.00024 0.00019 2.64434 R8 2.67744 -0.00006 -0.00002 -0.00031 -0.00033 2.67711 R9 2.61696 -0.00005 -0.00001 0.00004 0.00002 2.61698 R10 3.63793 -0.00002 -0.00001 -0.00005 -0.00006 3.63788 R11 2.62337 -0.00000 -0.00001 0.00011 0.00010 2.62347 R12 2.04310 -0.00001 -0.00000 0.00002 0.00001 2.04311 R13 2.62234 -0.00000 0.00002 -0.00003 -0.00001 2.62233 R14 2.04673 -0.00000 -0.00000 -0.00002 -0.00002 2.04671 R15 2.04789 -0.00000 -0.00001 0.00001 0.00000 2.04789 R16 2.61094 -0.00007 -0.00009 0.00021 0.00012 2.61106 R17 1.90763 0.00003 0.00002 -0.00004 -0.00002 1.90761 R18 2.86614 -0.00008 -0.00008 0.00031 0.00023 2.86637 R19 2.29493 0.00023 0.00011 -0.00012 -0.00001 2.29491 R20 2.06341 0.00000 -0.00001 0.00029 0.00028 2.06369 R21 2.05943 -0.00002 -0.00000 -0.00030 -0.00031 2.05912 R22 2.06115 0.00003 0.00001 -0.00009 -0.00008 2.06106 A1 1.92608 0.00002 0.00003 -0.00011 -0.00009 1.92599 A2 1.93510 0.00001 0.00006 0.00034 0.00039 1.93549 A3 1.93916 -0.00003 -0.00009 -0.00012 -0.00022 1.93895 A4 1.90195 -0.00002 -0.00005 0.00007 0.00002 1.90197 A5 1.89134 0.00000 -0.00001 0.00003 0.00002 1.89136 A6 1.86858 0.00002 0.00008 -0.00021 -0.00013 1.86845 A7 2.12275 -0.00002 -0.00007 -0.00001 -0.00008 2.12267 A8 2.09403 0.00002 0.00006 -0.00007 -0.00001 2.09402 A9 2.06614 0.00001 0.00001 0.00007 0.00008 2.06622 A10 2.07544 -0.00001 -0.00002 -0.00001 -0.00003 2.07541 A11 2.11394 0.00002 -0.00000 0.00005 0.00005 2.11399 A12 2.09287 -0.00002 0.00001 -0.00003 -0.00002 2.09285 A13 2.13184 0.00003 0.00002 -0.00008 -0.00006 2.13178 A14 2.09310 -0.00008 -0.00006 0.00011 0.00005 2.09315 A15 2.05821 0.00005 0.00003 -0.00003 0.00000 2.05821 A16 2.07189 -0.00001 -0.00001 0.00007 0.00006 2.07195 A17 2.09789 0.00001 0.00002 -0.00007 -0.00004 2.09785 A18 2.11337 -0.00000 -0.00002 -0.00000 -0.00002 2.11335 A19 2.09398 0.00000 0.00001 -0.00005 -0.00004 2.09394 A20 2.08916 -0.00001 -0.00001 0.00006 0.00005 2.08921 A21 2.09995 0.00000 0.00000 -0.00001 -0.00001 2.09994 A22 2.12632 -0.00002 -0.00002 -0.00001 -0.00003 2.12629 A23 2.06998 0.00001 0.00001 -0.00003 -0.00002 2.06996 A24 2.08671 0.00001 0.00001 0.00003 0.00004 2.08674 A25 2.17327 -0.00001 0.00006 0.00050 0.00056 2.17383 A26 2.01424 -0.00000 -0.00001 0.00039 0.00038 2.01462 A27 2.02033 0.00001 -0.00002 -0.00003 -0.00005 2.02028 A28 2.00235 0.00006 0.00008 -0.00081 -0.00073 2.00162 A29 2.14907 -0.00002 -0.00002 -0.00003 -0.00006 2.14902 A30 2.13142 -0.00004 -0.00006 0.00080 0.00074 2.13216 A31 1.89579 -0.00003 -0.00006 0.00047 0.00041 1.89620 A32 1.89301 0.00006 0.00011 -0.00012 -0.00001 1.89300 A33 1.98582 -0.00002 -0.00004 -0.00088 -0.00092 1.98490 A34 1.87839 -0.00001 -0.00000 0.00078 0.00078 1.87917 A35 1.89693 0.00000 -0.00001 -0.00081 -0.00082 1.89612 A36 1.91099 -0.00000 -0.00000 0.00066 0.00066 1.91165 D1 2.82838 0.00004 0.00242 -0.00369 -0.00127 2.82711 D2 -0.28804 0.00002 0.00237 -0.00317 -0.00081 -0.28885 D3 -1.34576 0.00002 0.00241 -0.00345 -0.00104 -1.34680 D4 1.82100 0.00001 0.00235 -0.00293 -0.00058 1.82042 D5 0.73000 0.00004 0.00248 -0.00358 -0.00110 0.72890 D6 -2.38642 0.00003 0.00243 -0.00306 -0.00063 -2.38706 D7 -3.07627 -0.00002 -0.00011 0.00080 0.00069 -3.07558 D8 0.01883 -0.00002 -0.00020 0.00102 0.00082 0.01965 D9 0.04055 -0.00001 -0.00006 0.00029 0.00023 0.04078 D10 3.13564 -0.00000 -0.00014 0.00051 0.00037 3.13601 D11 3.09101 0.00001 0.00003 -0.00073 -0.00070 3.09031 D12 -0.02993 0.00000 -0.00007 -0.00040 -0.00047 -0.03040 D13 -0.02622 -0.00000 -0.00002 -0.00023 -0.00025 -0.02648 D14 3.13602 -0.00001 -0.00012 0.00010 -0.00002 3.13600 D15 -0.02406 0.00001 0.00009 -0.00013 -0.00004 -0.02410 D16 3.10794 0.00000 0.00007 -0.00004 0.00002 3.10796 D17 -3.11973 0.00001 0.00018 -0.00035 -0.00017 -3.11990 D18 0.01227 -0.00000 0.00016 -0.00026 -0.00011 0.01216 D19 1.11910 -0.00001 0.00013 -0.00221 -0.00209 1.11702 D20 -2.44863 -0.00002 0.00022 0.00009 0.00030 -2.44833 D21 -2.06945 -0.00001 0.00004 -0.00199 -0.00195 -2.07140 D22 0.64600 -0.00002 0.00013 0.00031 0.00043 0.64644 D23 -0.00846 -0.00001 -0.00004 -0.00011 -0.00015 -0.00861 D24 -3.14091 -0.00001 -0.00005 -0.00001 -0.00006 -3.14097 D25 -3.14064 0.00000 -0.00002 -0.00019 -0.00021 -3.14085 D26 0.01009 0.00000 -0.00003 -0.00009 -0.00012 0.00997 D27 0.02367 -0.00000 -0.00004 0.00017 0.00013 0.02380 D28 -3.13193 0.00000 0.00002 0.00012 0.00015 -3.13178 D29 -3.12715 0.00000 -0.00003 0.00007 0.00004 -3.12711 D30 0.00044 0.00001 0.00004 0.00002 0.00006 0.00049 D31 -0.00632 0.00000 0.00007 -0.00000 0.00007 -0.00625 D32 3.11444 0.00001 0.00017 -0.00034 -0.00017 3.11427 D33 -3.13382 0.00000 0.00001 0.00005 0.00005 -3.13376 D34 -0.01306 0.00001 0.00010 -0.00029 -0.00019 -0.01325 D35 3.02525 0.00000 0.00015 0.00398 0.00412 3.02937 D36 -0.14408 0.00001 0.00025 0.00212 0.00236 -0.14171 D37 0.31112 0.00002 0.00006 0.00158 0.00163 0.31275 D38 -2.85820 0.00002 0.00016 -0.00028 -0.00013 -2.85833 D39 1.92432 -0.00002 0.00068 -0.03742 -0.03675 1.88757 D40 -2.32207 -0.00001 0.00070 -0.03630 -0.03560 -2.35767 D41 -0.19089 0.00001 0.00076 -0.03614 -0.03539 -0.22627 D42 -1.18985 -0.00003 0.00058 -0.03557 -0.03499 -1.22484 D43 0.84694 -0.00002 0.00060 -0.03445 -0.03385 0.81309 D44 2.97813 0.00000 0.00066 -0.03429 -0.03363 2.94449 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.069196 0.001800 NO RMS Displacement 0.011755 0.001200 NO Predicted change in Energy=-6.809272D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028868 0.044445 -0.001227 2 6 0 -0.006505 0.025062 1.502566 3 6 0 1.202093 -0.009284 2.221903 4 6 0 1.156465 -0.106708 3.617087 5 6 0 -0.039454 -0.142203 4.314451 6 6 0 -1.229074 -0.068343 3.602641 7 6 0 -1.204415 0.010169 2.217406 8 1 0 -2.137394 0.041840 1.666997 9 1 0 -2.173504 -0.085498 4.132552 10 1 0 -0.038021 -0.217346 5.393003 11 35 0 2.792266 -0.211919 4.626558 12 7 0 2.451768 -0.003215 1.554660 13 6 0 2.919242 1.037986 0.775882 14 6 0 4.347381 0.875099 0.291502 15 1 0 4.330721 0.663483 -0.779727 16 1 0 4.869932 1.820629 0.433741 17 1 0 4.893587 0.077169 0.796002 18 8 0 2.238560 1.996415 0.471101 19 1 0 3.157998 -0.605480 1.951565 20 1 0 -1.012987 -0.246642 -0.369625 21 1 0 0.212564 1.038641 -0.381354 22 1 0 0.711048 -0.644883 -0.414328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504085 0.000000 3 C 2.541743 1.406888 0.000000 4 C 3.810520 2.416828 1.399326 0.000000 5 C 4.319726 2.817048 2.436774 1.384847 0.000000 6 C 3.800142 2.431812 2.796515 2.385891 1.388280 7 C 2.511060 1.395065 2.406591 2.747094 2.403737 8 H 2.688654 2.137290 3.385662 3.830721 3.382933 9 H 4.658807 3.409536 3.879568 3.369696 2.142539 10 H 5.400587 3.898109 3.411312 2.143109 1.081168 11 Br 5.425948 4.201023 2.889996 1.925083 2.849721 12 N 2.928585 2.458987 1.416664 2.437647 3.720477 13 C 3.206615 3.180264 2.477166 3.534141 4.761114 14 C 4.463992 4.598430 3.794920 4.712261 6.038489 15 H 4.471608 4.942466 4.387563 5.477323 6.760045 16 H 5.228983 5.305288 4.472041 5.257201 6.558559 17 H 4.986703 4.951045 3.958257 4.685980 6.063209 18 O 3.028945 3.160770 2.856991 3.935897 4.953219 19 H 3.793668 3.257800 2.062546 2.651202 4.002694 20 H 1.090384 2.142878 3.417445 4.540922 4.785315 21 H 1.091427 2.150463 2.975611 4.265010 4.848556 22 H 1.092383 2.153647 2.755871 4.091496 4.814281 6 7 8 9 10 6 C 0.000000 7 C 1.387677 0.000000 8 H 2.141005 1.083698 0.000000 9 H 1.083074 2.148504 2.469105 0.000000 10 H 2.155506 3.390672 4.284585 2.483226 0.000000 11 Br 4.152131 4.671915 5.755426 4.991883 2.932233 12 N 4.212726 3.715789 4.590757 5.295794 4.580150 13 C 5.140336 4.487644 5.230293 6.202058 5.624862 14 C 6.553668 5.939667 6.681213 7.628784 6.815460 15 H 7.117024 6.328298 6.943299 8.185133 7.613433 16 H 7.127974 6.584597 7.334005 8.180741 7.268812 17 H 6.736866 6.261829 7.084812 7.816828 6.748327 18 O 5.108253 4.341524 4.939585 6.099745 5.857361 19 H 4.718153 4.413655 5.342395 5.783771 4.712609 20 H 3.982132 2.606784 2.344214 4.652135 5.844596 21 H 4.379035 3.133551 3.272867 5.228036 5.914685 22 H 4.498057 3.320259 3.594040 5.413656 5.871030 11 12 13 14 15 11 Br 0.000000 12 N 3.097749 0.000000 13 C 4.050443 1.381712 0.000000 14 C 4.732092 2.441383 1.516817 0.000000 15 H 5.688680 3.069904 2.133645 1.092058 0.000000 16 H 5.101732 3.229611 2.129503 1.089642 1.761318 17 H 4.378616 2.558223 2.195817 1.090667 1.772993 18 O 4.738264 2.284311 1.214416 2.395147 2.778204 19 H 2.728412 1.009465 2.034752 2.522410 3.231950 20 H 6.280365 3.970724 4.292421 5.516242 5.436149 21 H 5.770437 3.138096 2.943689 4.192396 4.154354 22 H 5.470782 2.705321 3.020724 4.003930 3.866183 16 17 18 19 20 16 H 0.000000 17 H 1.780856 0.000000 18 O 2.637502 3.292148 0.000000 19 H 3.334744 2.193993 3.131613 0.000000 20 H 6.287109 6.029191 4.038648 4.786837 0.000000 21 H 4.792385 4.921643 2.397638 4.101369 1.775969 22 H 4.908594 4.413603 3.177064 3.403906 1.769997 21 22 21 H 0.000000 22 H 1.756083 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 2.482909 1.818940 -0.559832 2 6 0 1.017873 1.721371 -0.233607 3 6 0 0.343839 0.486465 -0.229146 4 6 0 -1.035868 0.469623 0.003743 5 6 0 -1.754374 1.625952 0.257618 6 6 0 -1.077848 2.837774 0.291093 7 6 0 0.287176 2.876783 0.044440 8 1 0 0.803964 3.829319 0.047111 9 1 0 -1.622489 3.750954 0.497293 10 1 0 -2.819920 1.576430 0.433918 11 35 0 -1.996807 -1.197932 -0.038726 12 7 0 1.027628 -0.721987 -0.510236 13 6 0 2.041763 -1.247628 0.267170 14 6 0 2.513035 -2.626470 -0.154056 15 1 0 3.503650 -2.534379 -0.604380 16 1 0 2.611323 -3.244871 0.737705 17 1 0 1.850204 -3.117897 -0.867294 18 8 0 2.544606 -0.648358 1.196057 19 1 0 0.519688 -1.385924 -1.076101 20 1 0 2.745597 2.844263 -0.821833 21 1 0 3.092503 1.502064 0.288222 22 1 0 2.742427 1.171560 -1.400576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7878538 0.6207156 0.3676457 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 970.7228667089 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.41D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.74D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385210/Gau-330996.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000079 -0.000129 -0.000437 Ang= 0.05 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3053.26514025 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031974 0.000026484 0.000044483 2 6 -0.000162893 -0.000039891 -0.000018240 3 6 0.000128187 0.000056346 0.000174666 4 6 -0.000117208 0.000031772 -0.000078901 5 6 0.000044017 0.000011234 -0.000033871 6 6 0.000053543 0.000004102 -0.000015091 7 6 0.000061568 -0.000063926 -0.000051931 8 1 0.000003105 0.000019557 0.000005719 9 1 0.000000549 -0.000003206 0.000011747 10 1 -0.000009720 -0.000006434 -0.000009723 11 35 0.000004719 0.000000090 -0.000053362 12 7 0.000018833 0.000026463 -0.000113092 13 6 0.000191478 -0.000386980 0.000088062 14 6 -0.000174506 0.000269106 0.000045072 15 1 -0.000007994 -0.000024503 -0.000001844 16 1 0.000012320 -0.000056277 -0.000041635 17 1 0.000044836 -0.000071624 0.000023334 18 8 -0.000078050 0.000197266 -0.000051726 19 1 0.000002880 0.000010441 0.000078253 20 1 -0.000021003 0.000040832 -0.000025017 21 1 -0.000006966 0.000016052 0.000018267 22 1 -0.000019670 -0.000056905 0.000004828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386980 RMS 0.000087999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212468 RMS 0.000047232 Search for a local minimum. Step number 14 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.74D-06 DEPred=-6.81D-07 R= 2.56D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-02 DXNew= 8.2165D-01 2.5838D-01 Trust test= 2.56D+00 RLast= 8.61D-02 DXMaxT set to 4.89D-01 ITU= 1 0 0 0 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00011 0.00246 0.00688 0.01668 0.01923 Eigenvalues --- 0.02016 0.02102 0.02185 0.02207 0.02236 Eigenvalues --- 0.02240 0.02252 0.02275 0.03032 0.04437 Eigenvalues --- 0.07013 0.07243 0.07389 0.07593 0.15508 Eigenvalues --- 0.15891 0.15965 0.15994 0.15999 0.16002 Eigenvalues --- 0.16045 0.16079 0.16332 0.17315 0.17646 Eigenvalues --- 0.22104 0.22797 0.23565 0.24735 0.24841 Eigenvalues --- 0.24986 0.26187 0.28237 0.31520 0.32574 Eigenvalues --- 0.34417 0.34530 0.34633 0.34782 0.34834 Eigenvalues --- 0.35579 0.35629 0.35850 0.37332 0.38056 Eigenvalues --- 0.42036 0.43529 0.45458 0.45989 0.47353 Eigenvalues --- 0.47535 0.48235 0.50970 0.72672 0.86919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.75155947D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.97450 -2.00000 1.02550 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01887053 RMS(Int)= 0.00048467 Iteration 2 RMS(Cart)= 0.00050196 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84231 -0.00004 0.00000 0.00005 0.00005 2.84236 R2 2.06053 0.00002 -0.00002 -0.00003 -0.00005 2.06048 R3 2.06250 0.00001 -0.00001 -0.00001 -0.00002 2.06248 R4 2.06430 0.00002 0.00006 0.00003 0.00009 2.06440 R5 2.65863 0.00010 0.00004 -0.00002 0.00001 2.65865 R6 2.63629 -0.00010 -0.00002 0.00005 0.00003 2.63632 R7 2.64434 -0.00017 -0.00004 0.00011 0.00007 2.64442 R8 2.67711 -0.00000 -0.00012 -0.00032 -0.00044 2.67666 R9 2.61698 -0.00008 -0.00002 -0.00002 -0.00004 2.61694 R10 3.63788 -0.00002 -0.00003 -0.00002 -0.00005 3.63783 R11 2.62347 -0.00004 0.00001 0.00006 0.00007 2.62354 R12 2.04311 -0.00001 -0.00000 0.00001 0.00000 2.04311 R13 2.62233 -0.00001 0.00001 -0.00001 0.00001 2.62234 R14 2.04671 0.00001 -0.00001 -0.00002 -0.00002 2.04669 R15 2.04789 -0.00000 -0.00001 0.00000 -0.00000 2.04789 R16 2.61106 -0.00009 -0.00007 0.00012 0.00005 2.61110 R17 1.90761 0.00003 0.00002 0.00001 0.00004 1.90765 R18 2.86637 -0.00014 -0.00007 0.00008 0.00001 2.86638 R19 2.29491 0.00021 0.00012 0.00003 0.00015 2.29506 R20 2.06369 0.00001 0.00010 0.00036 0.00046 2.06415 R21 2.05912 -0.00005 -0.00014 -0.00045 -0.00058 2.05854 R22 2.06106 0.00009 0.00003 0.00004 0.00006 2.06112 A1 1.92599 0.00003 0.00002 -0.00004 -0.00002 1.92597 A2 1.93549 -0.00003 0.00013 0.00031 0.00044 1.93593 A3 1.93895 -0.00001 -0.00015 -0.00021 -0.00036 1.93859 A4 1.90197 -0.00002 -0.00006 -0.00002 -0.00008 1.90189 A5 1.89136 -0.00001 -0.00002 -0.00001 -0.00003 1.89133 A6 1.86845 0.00004 0.00008 -0.00004 0.00005 1.86849 A7 2.12267 0.00001 -0.00009 -0.00005 -0.00014 2.12253 A8 2.09402 -0.00000 0.00006 -0.00002 0.00004 2.09406 A9 2.06622 -0.00001 0.00003 0.00007 0.00010 2.06631 A10 2.07541 -0.00001 -0.00003 -0.00008 -0.00011 2.07530 A11 2.11399 0.00007 0.00006 0.00014 0.00019 2.11418 A12 2.09285 -0.00005 -0.00003 -0.00006 -0.00009 2.09276 A13 2.13178 0.00005 0.00003 0.00001 0.00004 2.13182 A14 2.09315 -0.00011 -0.00009 -0.00003 -0.00012 2.09303 A15 2.05821 0.00006 0.00006 0.00002 0.00008 2.05830 A16 2.07195 -0.00001 -0.00000 0.00003 0.00003 2.07199 A17 2.09785 0.00002 0.00002 -0.00001 0.00001 2.09785 A18 2.11335 -0.00000 -0.00002 -0.00002 -0.00004 2.11331 A19 2.09394 0.00001 -0.00000 -0.00004 -0.00004 2.09391 A20 2.08921 -0.00002 -0.00000 0.00003 0.00003 2.08924 A21 2.09994 0.00000 0.00000 0.00001 0.00001 2.09995 A22 2.12629 -0.00002 -0.00002 -0.00001 -0.00003 2.12626 A23 2.06996 0.00001 0.00001 -0.00002 -0.00001 2.06995 A24 2.08674 0.00001 0.00002 0.00003 0.00004 2.08679 A25 2.17383 -0.00003 0.00023 0.00054 0.00077 2.17461 A26 2.01462 -0.00003 0.00002 0.00011 0.00013 2.01476 A27 2.02028 0.00005 -0.00005 -0.00015 -0.00020 2.02008 A28 2.00162 0.00012 -0.00014 -0.00078 -0.00091 2.00070 A29 2.14902 -0.00001 -0.00003 -0.00004 -0.00007 2.14895 A30 2.13216 -0.00011 0.00015 0.00076 0.00090 2.13306 A31 1.89620 -0.00003 0.00006 0.00048 0.00054 1.89674 A32 1.89300 0.00008 0.00019 0.00022 0.00041 1.89340 A33 1.98490 -0.00000 -0.00036 -0.00117 -0.00152 1.98338 A34 1.87917 -0.00002 0.00028 0.00099 0.00127 1.88044 A35 1.89612 -0.00002 -0.00036 -0.00120 -0.00157 1.89455 A36 1.91165 -0.00002 0.00023 0.00080 0.00103 1.91268 D1 2.82711 0.00005 0.00277 0.00025 0.00303 2.83014 D2 -0.28885 0.00003 0.00284 0.00055 0.00339 -0.28546 D3 -1.34680 0.00002 0.00280 0.00041 0.00321 -1.34359 D4 1.82042 0.00001 0.00286 0.00071 0.00357 1.82399 D5 0.72890 0.00004 0.00289 0.00043 0.00332 0.73222 D6 -2.38706 0.00003 0.00295 0.00073 0.00368 -2.38338 D7 -3.07558 -0.00002 0.00003 0.00052 0.00055 -3.07503 D8 0.01965 -0.00003 -0.00013 0.00049 0.00037 0.02002 D9 0.04078 -0.00001 -0.00003 0.00022 0.00019 0.04098 D10 3.13601 -0.00001 -0.00019 0.00020 0.00001 3.13602 D11 3.09031 0.00002 -0.00013 -0.00052 -0.00065 3.08965 D12 -0.03040 0.00001 -0.00021 -0.00042 -0.00063 -0.03103 D13 -0.02648 0.00000 -0.00007 -0.00023 -0.00030 -0.02678 D14 3.13600 -0.00001 -0.00015 -0.00013 -0.00028 3.13572 D15 -0.02410 0.00001 0.00012 -0.00006 0.00006 -0.02404 D16 3.10796 -0.00000 0.00000 -0.00000 0.00000 3.10797 D17 -3.11990 0.00001 0.00027 -0.00004 0.00023 -3.11966 D18 0.01216 -0.00000 0.00016 0.00002 0.00018 0.01234 D19 1.11702 -0.00000 -0.00053 -0.00200 -0.00253 1.11449 D20 -2.44833 -0.00003 -0.00000 -0.00066 -0.00066 -2.44899 D21 -2.07140 -0.00000 -0.00069 -0.00203 -0.00272 -2.07412 D22 0.64644 -0.00003 -0.00016 -0.00069 -0.00085 0.64559 D23 -0.00861 -0.00000 -0.00010 -0.00011 -0.00021 -0.00882 D24 -3.14097 -0.00001 -0.00012 -0.00006 -0.00018 -3.14115 D25 -3.14085 0.00001 0.00001 -0.00016 -0.00015 -3.14101 D26 0.00997 0.00000 -0.00001 -0.00011 -0.00012 0.00985 D27 0.02380 -0.00000 0.00001 0.00010 0.00011 0.02391 D28 -3.13178 0.00000 0.00006 0.00013 0.00019 -3.13159 D29 -3.12711 0.00000 0.00003 0.00005 0.00008 -3.12703 D30 0.00049 0.00001 0.00008 0.00008 0.00016 0.00065 D31 -0.00625 0.00000 0.00008 0.00007 0.00015 -0.00610 D32 3.11427 0.00002 0.00016 -0.00004 0.00012 3.11439 D33 -3.13376 -0.00000 0.00003 0.00004 0.00007 -3.13370 D34 -0.01325 0.00001 0.00011 -0.00007 0.00004 -0.01321 D35 3.02937 -0.00001 0.00149 0.00466 0.00615 3.03552 D36 -0.14171 -0.00001 0.00096 0.00241 0.00337 -0.13834 D37 0.31275 0.00003 0.00094 0.00326 0.00420 0.31696 D38 -2.85833 0.00003 0.00041 0.00101 0.00143 -2.85690 D39 1.88757 -0.00002 -0.01285 -0.04646 -0.05931 1.82827 D40 -2.35767 -0.00002 -0.01239 -0.04490 -0.05728 -2.41496 D41 -0.22627 0.00002 -0.01219 -0.04450 -0.05669 -0.28296 D42 -1.22484 -0.00003 -0.01232 -0.04423 -0.05654 -1.28139 D43 0.81309 -0.00002 -0.01186 -0.04266 -0.05452 0.75858 D44 2.94449 0.00001 -0.01166 -0.04227 -0.05392 2.89057 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.109909 0.001800 NO RMS Displacement 0.018871 0.001200 NO Predicted change in Energy=-1.138395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026934 0.051529 -0.000886 2 6 0 -0.005721 0.027937 1.502891 3 6 0 1.202431 -0.008694 2.222878 4 6 0 1.155772 -0.110688 3.617740 5 6 0 -0.040614 -0.148597 4.314132 6 6 0 -1.229791 -0.072285 3.601768 7 6 0 -1.204162 0.010880 2.216819 8 1 0 -2.136728 0.044565 1.665836 9 1 0 -2.174577 -0.091098 4.130968 10 1 0 -0.039942 -0.227436 5.392423 11 35 0 2.790932 -0.219106 4.627856 12 7 0 2.452445 -0.000604 1.556790 13 6 0 2.920273 1.041289 0.779107 14 6 0 4.346318 0.874273 0.289975 15 1 0 4.323800 0.605322 -0.768460 16 1 0 4.856166 1.832885 0.378108 17 1 0 4.907351 0.110680 0.830152 18 8 0 2.240376 2.001196 0.476916 19 1 0 3.158614 -0.603651 1.952666 20 1 0 -1.011711 -0.235336 -0.370757 21 1 0 0.218132 1.045765 -0.378553 22 1 0 0.710973 -0.639412 -0.415011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504111 0.000000 3 C 2.541670 1.406895 0.000000 4 C 3.810455 2.416790 1.399365 0.000000 5 C 4.319678 2.816995 2.436817 1.384825 0.000000 6 C 3.800173 2.431806 2.796621 2.385926 1.388318 7 C 2.511122 1.395079 2.406680 2.747116 2.403747 8 H 2.688725 2.137292 3.385722 3.830743 3.382969 9 H 4.658855 3.409530 3.879662 3.369719 2.142580 10 H 5.400535 3.898057 3.411357 2.143096 1.081170 11 Br 5.425759 4.200917 2.889901 1.925055 2.849746 12 N 2.928547 2.458922 1.416430 2.437415 3.720239 13 C 3.205314 3.179966 2.477482 3.535301 4.762256 14 C 4.459466 4.596487 3.794703 4.714208 6.040305 15 H 4.452498 4.923125 4.366700 5.457822 6.741606 16 H 5.211672 5.306686 4.488248 5.288252 6.587641 17 H 5.004127 4.959607 3.959845 4.679103 6.057038 18 O 3.028231 3.160905 2.857511 3.937156 4.954670 19 H 3.793855 3.257947 2.062436 2.650823 4.002332 20 H 1.090359 2.142869 3.417709 4.541105 4.785263 21 H 1.091418 2.150793 2.974587 4.264611 4.849200 22 H 1.092431 2.153451 2.756409 4.091512 4.813582 6 7 8 9 10 6 C 0.000000 7 C 1.387681 0.000000 8 H 2.141033 1.083696 0.000000 9 H 1.083063 2.148504 2.469152 0.000000 10 H 2.155518 3.390673 4.284618 2.483249 0.000000 11 Br 4.152184 4.671913 5.755425 4.991950 2.932316 12 N 4.212593 3.715716 4.590690 5.295649 4.579904 13 C 5.141060 4.487730 5.230010 6.202802 5.626297 14 C 6.554155 5.938519 6.679169 7.629366 6.818212 15 H 7.099326 6.310596 6.926664 8.168127 7.595539 16 H 7.145665 6.590003 7.331910 8.198598 7.304803 17 H 6.736457 6.267648 7.093786 7.815997 6.738275 18 O 5.109411 4.342057 4.939734 6.100950 5.859083 19 H 4.718049 4.413756 5.342574 5.783652 4.712136 20 H 3.981847 2.606379 2.343442 4.651730 5.844540 21 H 4.380579 3.135261 3.275254 5.230037 5.915387 22 H 4.496967 3.319210 3.592652 5.412298 5.870254 11 12 13 14 15 11 Br 0.000000 12 N 3.097380 0.000000 13 C 4.051937 1.381737 0.000000 14 C 4.736234 2.440694 1.516822 0.000000 15 H 5.670061 3.045637 2.134226 1.092303 0.000000 16 H 5.151331 3.244819 2.129579 1.089334 1.762084 17 H 4.360108 2.562607 2.194794 1.090699 1.772219 18 O 4.739531 2.284361 1.214496 2.395808 2.800015 19 H 2.727582 1.009484 2.034668 2.521793 3.197468 20 H 6.280644 3.971261 4.290974 5.511467 5.415954 21 H 5.769170 3.135697 2.939687 4.185482 4.147593 22 H 5.471141 2.707175 3.021867 4.000497 3.837552 16 17 18 19 20 16 H 0.000000 17 H 1.781279 0.000000 18 O 2.623061 3.288098 0.000000 19 H 3.361193 2.197360 3.131489 0.000000 20 H 6.266603 6.049563 4.036916 4.788064 0.000000 21 H 4.764814 4.931950 2.394607 4.098974 1.775893 22 H 4.891207 4.441020 3.179216 3.405600 1.769993 21 22 21 H 0.000000 22 H 1.756145 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 2.480672 1.820560 -0.558851 2 6 0 1.015589 1.721835 -0.233066 3 6 0 0.342869 0.486207 -0.228116 4 6 0 -1.037055 0.468241 0.003640 5 6 0 -1.756933 1.624059 0.255832 6 6 0 -1.081639 2.836620 0.289014 7 6 0 0.283576 2.876765 0.043591 8 1 0 0.799498 3.829768 0.046111 9 1 0 -1.627346 3.749404 0.494084 10 1 0 -2.822607 1.573649 0.431116 11 35 0 -1.996137 -1.200365 -0.038219 12 7 0 1.027796 -0.721669 -0.507728 13 6 0 2.043921 -1.245163 0.268572 14 6 0 2.520552 -2.620640 -0.157616 15 1 0 3.483710 -2.516258 -0.662152 16 1 0 2.677449 -3.223927 0.735735 17 1 0 1.830984 -3.133855 -0.828982 18 8 0 2.545593 -0.645250 1.197781 19 1 0 0.520681 -1.386858 -1.072896 20 1 0 2.743095 2.846542 -0.818422 21 1 0 3.090617 1.501799 0.288234 22 1 0 2.740073 1.175281 -1.401307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7881798 0.6202913 0.3675617 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 970.6976124128 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.41D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.71D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385210/Gau-330996.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000082 -0.000196 -0.000728 Ang= 0.09 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. SCF Done: E(RB3LYP) = -3053.26514256 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034789 0.000001073 0.000055296 2 6 -0.000183305 -0.000017973 -0.000057063 3 6 0.000076199 0.000070453 0.000245444 4 6 -0.000117675 0.000029866 -0.000099536 5 6 0.000012794 0.000011496 -0.000036027 6 6 0.000080819 0.000010886 -0.000010164 7 6 0.000087881 -0.000058449 -0.000052164 8 1 0.000002464 0.000012619 0.000007348 9 1 -0.000003771 -0.000006261 0.000017000 10 1 -0.000008268 -0.000001868 -0.000010109 11 35 0.000011238 -0.000002671 -0.000039494 12 7 0.000115518 -0.000010745 -0.000184152 13 6 0.000122278 -0.000271264 0.000084507 14 6 -0.000234796 0.000316630 0.000015043 15 1 0.000004276 -0.000024673 -0.000003243 16 1 0.000012945 -0.000071458 -0.000025007 17 1 0.000075197 -0.000099108 0.000039388 18 8 0.000000263 0.000103848 -0.000042547 19 1 -0.000022668 0.000008159 0.000090717 20 1 -0.000027414 0.000024764 -0.000030734 21 1 -0.000010078 0.000023031 0.000044762 22 1 -0.000028686 -0.000048357 -0.000009265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316630 RMS 0.000088212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166671 RMS 0.000048578 Search for a local minimum. Step number 15 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.30D-06 DEPred=-1.14D-06 R= 2.02D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 8.2165D-01 4.1628D-01 Trust test= 2.02D+00 RLast= 1.39D-01 DXMaxT set to 4.89D-01 ITU= 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00013 0.00193 0.00670 0.01657 0.01924 Eigenvalues --- 0.01995 0.02131 0.02190 0.02213 0.02235 Eigenvalues --- 0.02238 0.02254 0.02291 0.03040 0.04450 Eigenvalues --- 0.06978 0.07250 0.07359 0.07588 0.15523 Eigenvalues --- 0.15841 0.15978 0.15994 0.15999 0.16003 Eigenvalues --- 0.16038 0.16086 0.16345 0.17251 0.17863 Eigenvalues --- 0.22104 0.22894 0.23578 0.24703 0.24838 Eigenvalues --- 0.24987 0.26309 0.27802 0.31379 0.32470 Eigenvalues --- 0.34426 0.34524 0.34632 0.34786 0.34836 Eigenvalues --- 0.35580 0.35628 0.35851 0.37494 0.38345 Eigenvalues --- 0.42271 0.43599 0.45511 0.45942 0.47324 Eigenvalues --- 0.47648 0.48477 0.50966 0.66819 0.84195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.17330892D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24040 -0.24040 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00466698 RMS(Int)= 0.00002571 Iteration 2 RMS(Cart)= 0.00002657 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84236 -0.00006 0.00001 -0.00004 -0.00003 2.84233 R2 2.06048 0.00003 -0.00001 -0.00001 -0.00002 2.06046 R3 2.06248 0.00000 -0.00000 -0.00003 -0.00003 2.06245 R4 2.06440 0.00001 0.00002 0.00009 0.00011 2.06451 R5 2.65865 0.00013 0.00000 0.00011 0.00012 2.65876 R6 2.63632 -0.00011 0.00001 -0.00010 -0.00009 2.63623 R7 2.64442 -0.00017 0.00002 -0.00015 -0.00014 2.64428 R8 2.67666 0.00008 -0.00011 0.00006 -0.00004 2.67662 R9 2.61694 -0.00008 -0.00001 -0.00001 -0.00002 2.61692 R10 3.63783 -0.00001 -0.00001 -0.00003 -0.00005 3.63778 R11 2.62354 -0.00007 0.00002 -0.00006 -0.00005 2.62349 R12 2.04311 -0.00001 0.00000 -0.00001 -0.00001 2.04311 R13 2.62234 -0.00001 0.00000 0.00004 0.00004 2.62238 R14 2.04669 0.00001 -0.00001 0.00001 0.00000 2.04669 R15 2.04789 -0.00001 -0.00000 -0.00001 -0.00001 2.04788 R16 2.61110 -0.00008 0.00001 -0.00010 -0.00009 2.61102 R17 1.90765 0.00001 0.00001 0.00004 0.00005 1.90769 R18 2.86638 -0.00016 0.00000 -0.00015 -0.00015 2.86623 R19 2.29506 0.00009 0.00004 0.00010 0.00014 2.29520 R20 2.06415 0.00001 0.00011 -0.00002 0.00009 2.06425 R21 2.05854 -0.00006 -0.00014 -0.00003 -0.00017 2.05837 R22 2.06112 0.00013 0.00001 0.00010 0.00011 2.06123 A1 1.92597 0.00004 -0.00000 0.00008 0.00007 1.92605 A2 1.93593 -0.00008 0.00011 -0.00003 0.00007 1.93601 A3 1.93859 0.00002 -0.00009 -0.00011 -0.00020 1.93839 A4 1.90189 -0.00000 -0.00002 -0.00007 -0.00009 1.90180 A5 1.89133 -0.00002 -0.00001 -0.00007 -0.00008 1.89125 A6 1.86849 0.00005 0.00001 0.00021 0.00022 1.86871 A7 2.12253 0.00005 -0.00003 -0.00010 -0.00013 2.12239 A8 2.09406 -0.00002 0.00001 0.00011 0.00012 2.09418 A9 2.06631 -0.00003 0.00002 -0.00001 0.00002 2.06633 A10 2.07530 -0.00002 -0.00003 -0.00002 -0.00004 2.07526 A11 2.11418 0.00009 0.00005 0.00006 0.00010 2.11429 A12 2.09276 -0.00007 -0.00002 -0.00005 -0.00008 2.09269 A13 2.13182 0.00005 0.00001 0.00005 0.00006 2.13189 A14 2.09303 -0.00010 -0.00003 -0.00011 -0.00014 2.09289 A15 2.05830 0.00005 0.00002 0.00006 0.00008 2.05837 A16 2.07199 -0.00002 0.00001 -0.00003 -0.00002 2.07196 A17 2.09785 0.00002 0.00000 0.00003 0.00003 2.09789 A18 2.11331 -0.00000 -0.00001 0.00000 -0.00001 2.11330 A19 2.09391 0.00002 -0.00001 0.00002 0.00001 2.09392 A20 2.08924 -0.00002 0.00001 -0.00002 -0.00001 2.08923 A21 2.09995 0.00000 0.00000 -0.00000 0.00000 2.09995 A22 2.12626 -0.00000 -0.00001 -0.00002 -0.00002 2.12624 A23 2.06995 0.00001 -0.00000 0.00002 0.00002 2.06997 A24 2.08679 -0.00000 0.00001 -0.00001 0.00001 2.08679 A25 2.17461 -0.00004 0.00019 0.00007 0.00025 2.17486 A26 2.01476 -0.00005 0.00003 -0.00017 -0.00014 2.01462 A27 2.02008 0.00007 -0.00005 -0.00006 -0.00011 2.01998 A28 2.00070 0.00011 -0.00022 0.00004 -0.00019 2.00052 A29 2.14895 0.00001 -0.00002 0.00002 0.00001 2.14896 A30 2.13306 -0.00013 0.00022 -0.00005 0.00017 2.13323 A31 1.89674 -0.00001 0.00013 0.00004 0.00017 1.89691 A32 1.89340 0.00008 0.00010 0.00020 0.00029 1.89370 A33 1.98338 0.00001 -0.00037 -0.00021 -0.00057 1.98280 A34 1.88044 -0.00002 0.00031 0.00013 0.00043 1.88087 A35 1.89455 -0.00003 -0.00038 -0.00006 -0.00044 1.89411 A36 1.91268 -0.00003 0.00025 -0.00007 0.00017 1.91286 D1 2.83014 0.00004 0.00073 0.00528 0.00600 2.83614 D2 -0.28546 0.00003 0.00081 0.00522 0.00603 -0.27943 D3 -1.34359 0.00001 0.00077 0.00521 0.00599 -1.33761 D4 1.82399 -0.00000 0.00086 0.00515 0.00601 1.83000 D5 0.73222 0.00003 0.00080 0.00538 0.00618 0.73840 D6 -2.38338 0.00002 0.00088 0.00532 0.00621 -2.37717 D7 -3.07503 -0.00002 0.00013 -0.00026 -0.00013 -3.07515 D8 0.02002 -0.00003 0.00009 -0.00060 -0.00052 0.01950 D9 0.04098 -0.00001 0.00005 -0.00019 -0.00015 0.04083 D10 3.13602 -0.00001 0.00000 -0.00054 -0.00054 3.13548 D11 3.08965 0.00002 -0.00016 0.00015 -0.00000 3.08965 D12 -0.03103 0.00001 -0.00015 -0.00008 -0.00023 -0.03126 D13 -0.02678 0.00001 -0.00007 0.00009 0.00002 -0.02676 D14 3.13572 -0.00001 -0.00007 -0.00014 -0.00020 3.13552 D15 -0.02404 0.00000 0.00001 0.00016 0.00017 -0.02386 D16 3.10797 -0.00000 0.00000 0.00001 0.00001 3.10798 D17 -3.11966 0.00001 0.00006 0.00050 0.00056 -3.11911 D18 0.01234 -0.00000 0.00004 0.00035 0.00039 0.01273 D19 1.11449 0.00002 -0.00061 0.00102 0.00041 1.11490 D20 -2.44899 -0.00002 -0.00016 0.00057 0.00041 -2.44859 D21 -2.07412 0.00001 -0.00065 0.00067 0.00002 -2.07410 D22 0.64559 -0.00003 -0.00020 0.00022 0.00001 0.64560 D23 -0.00882 0.00000 -0.00005 -0.00001 -0.00006 -0.00888 D24 -3.14115 -0.00000 -0.00004 -0.00007 -0.00011 -3.14126 D25 -3.14101 0.00001 -0.00004 0.00013 0.00009 -3.14091 D26 0.00985 0.00000 -0.00003 0.00008 0.00005 0.00990 D27 0.02391 -0.00000 0.00003 -0.00009 -0.00006 0.02385 D28 -3.13159 -0.00000 0.00005 -0.00003 0.00002 -3.13157 D29 -3.12703 0.00000 0.00002 -0.00003 -0.00001 -3.12705 D30 0.00065 0.00000 0.00004 0.00003 0.00007 0.00072 D31 -0.00610 -0.00000 0.00004 0.00005 0.00009 -0.00601 D32 3.11439 0.00001 0.00003 0.00029 0.00031 3.11470 D33 -3.13370 -0.00000 0.00002 -0.00001 0.00000 -3.13369 D34 -0.01321 0.00001 0.00001 0.00022 0.00023 -0.01298 D35 3.03552 -0.00003 0.00148 -0.00048 0.00100 3.03651 D36 -0.13834 -0.00003 0.00081 -0.00014 0.00067 -0.13767 D37 0.31696 0.00003 0.00101 -0.00000 0.00101 0.31797 D38 -2.85690 0.00004 0.00034 0.00034 0.00068 -2.85622 D39 1.82827 -0.00002 -0.01426 0.00030 -0.01395 1.81431 D40 -2.41496 -0.00000 -0.01377 0.00058 -0.01319 -2.42814 D41 -0.28296 0.00002 -0.01363 0.00049 -0.01314 -0.29610 D42 -1.28139 -0.00002 -0.01359 -0.00003 -0.01362 -1.29501 D43 0.75858 -0.00001 -0.01311 0.00025 -0.01286 0.74572 D44 2.89057 0.00001 -0.01296 0.00016 -0.01281 2.87776 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.024718 0.001800 NO RMS Displacement 0.004667 0.001200 NO Predicted change in Energy=-5.869509D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026832 0.052966 -0.000905 2 6 0 -0.005832 0.028379 1.502843 3 6 0 1.202378 -0.008219 2.222856 4 6 0 1.155683 -0.111012 3.617587 5 6 0 -0.040678 -0.149955 4.313944 6 6 0 -1.229854 -0.073807 3.601609 7 6 0 -1.204248 0.010301 2.216696 8 1 0 -2.136816 0.044148 1.665736 9 1 0 -2.174635 -0.093407 4.130787 10 1 0 -0.040004 -0.229502 5.392180 11 35 0 2.790948 -0.219371 4.627492 12 7 0 2.452440 0.000223 1.556912 13 6 0 2.920658 1.042345 0.779853 14 6 0 4.346243 0.874354 0.289961 15 1 0 4.322770 0.592242 -0.765073 16 1 0 4.853302 1.835389 0.365823 17 1 0 4.910344 0.118762 0.838253 18 8 0 2.241226 2.002943 0.478522 19 1 0 3.158479 -0.603131 1.952614 20 1 0 -1.013140 -0.228177 -0.371066 21 1 0 0.223764 1.046005 -0.378047 22 1 0 0.707208 -0.642063 -0.415219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504096 0.000000 3 C 2.541616 1.406957 0.000000 4 C 3.810342 2.416751 1.399293 0.000000 5 C 4.319640 2.816967 2.436787 1.384814 0.000000 6 C 3.800189 2.431766 2.796607 2.385880 1.388293 7 C 2.511151 1.395031 2.406705 2.747087 2.403753 8 H 2.688829 2.137258 3.385755 3.830710 3.382968 9 H 4.658901 3.409490 3.879648 3.369674 2.142549 10 H 5.400493 3.898026 3.411319 2.143102 1.081166 11 Br 5.425506 4.200808 2.889709 1.925031 2.849779 12 N 2.928543 2.459028 1.416406 2.437279 3.720137 13 C 3.205644 3.180439 2.477586 3.535266 4.762447 14 C 4.459043 4.596446 3.794589 4.714203 6.040425 15 H 4.449023 4.919165 4.361779 5.452771 6.736984 16 H 5.208381 5.307475 4.491849 5.294793 6.593959 17 H 5.008416 4.961718 3.960084 4.677069 6.055185 18 O 3.029249 3.161868 2.857740 3.937123 4.955050 19 H 3.793798 3.257908 2.062349 2.650567 4.001981 20 H 1.090350 2.142901 3.418381 4.541681 4.785512 21 H 1.091403 2.150820 2.972165 4.262892 4.849230 22 H 1.092491 2.153342 2.757969 4.092269 4.813158 6 7 8 9 10 6 C 0.000000 7 C 1.387701 0.000000 8 H 2.141051 1.083690 0.000000 9 H 1.083063 2.148523 2.469175 0.000000 10 H 2.155488 3.390674 4.284610 2.483201 0.000000 11 Br 4.152164 4.671860 5.755371 4.991953 2.932429 12 N 4.212547 3.715747 4.590756 5.295603 4.579774 13 C 5.141484 4.488261 5.230605 6.203282 5.626427 14 C 6.554302 5.938589 6.679225 7.629571 6.818379 15 H 7.095291 6.306942 6.923546 8.164302 7.590838 16 H 7.149834 6.591706 7.332126 8.202872 7.312488 17 H 6.736115 6.268980 7.095968 7.815544 6.735391 18 O 5.110280 4.343174 4.941013 6.101930 5.859339 19 H 4.717714 4.413550 5.342416 5.783282 4.711741 20 H 3.981575 2.605745 2.342087 4.651227 5.844827 21 H 4.382310 3.137609 3.279192 5.232605 5.915404 22 H 4.495557 3.317562 3.590227 5.410380 5.869788 11 12 13 14 15 11 Br 0.000000 12 N 3.096978 0.000000 13 C 4.051307 1.381691 0.000000 14 C 4.735964 2.440443 1.516742 0.000000 15 H 5.664358 3.039775 2.134316 1.092352 0.000000 16 H 5.161121 3.248179 2.129660 1.089244 1.762330 17 H 4.354826 2.563556 2.194372 1.090758 1.772027 18 O 4.738653 2.284387 1.214568 2.395906 2.805250 19 H 2.727146 1.009509 2.034581 2.521540 3.189093 20 H 6.281461 3.972343 4.291108 5.511399 5.412971 21 H 5.766024 3.131249 2.934959 4.179777 4.142166 22 H 5.472621 2.710658 3.027341 4.004919 3.836430 16 17 18 19 20 16 H 0.000000 17 H 1.781363 0.000000 18 O 2.619869 3.286904 0.000000 19 H 3.367004 2.198173 3.131441 0.000000 20 H 6.262304 6.055616 4.036161 4.789831 0.000000 21 H 4.754902 4.929828 2.391568 4.094409 1.775814 22 H 4.892637 4.451562 3.185599 3.408354 1.769985 21 22 21 H 0.000000 22 H 1.756324 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 2.479642 1.822066 -0.558139 2 6 0 1.014525 1.722655 -0.232788 3 6 0 0.342588 0.486531 -0.227755 4 6 0 -1.037303 0.467760 0.003697 5 6 0 -1.758047 1.623150 0.255319 6 6 0 -1.083589 2.836153 0.288294 7 6 0 0.281701 2.877147 0.043307 8 1 0 0.797025 3.830467 0.045952 9 1 0 -1.629975 3.748627 0.492937 10 1 0 -2.823739 1.572096 0.430283 11 35 0 -1.995105 -1.201555 -0.038079 12 7 0 1.028138 -0.720949 -0.507433 13 6 0 2.044340 -1.244354 0.268744 14 6 0 2.522195 -2.618865 -0.158902 15 1 0 3.478642 -2.511756 -0.675594 16 1 0 2.692210 -3.218990 0.734069 17 1 0 1.826831 -3.136671 -0.820793 18 8 0 2.545304 -0.644836 1.198685 19 1 0 0.521338 -1.386208 -1.072846 20 1 0 2.742909 2.849246 -0.812020 21 1 0 3.089468 1.498156 0.287056 22 1 0 2.738252 1.181331 -1.404376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7880695 0.6204151 0.3675871 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 970.7149229802 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.40D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.70D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385210/Gau-330996.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000047 -0.000026 -0.000302 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. SCF Done: E(RB3LYP) = -3053.26514346 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031130 -0.000015539 0.000047270 2 6 -0.000144177 -0.000000750 -0.000063574 3 6 0.000031856 0.000057594 0.000214614 4 6 -0.000092858 0.000017111 -0.000083439 5 6 -0.000006508 0.000009248 -0.000024704 6 6 0.000072390 0.000011527 -0.000003351 7 6 0.000079263 -0.000036198 -0.000038682 8 1 0.000001623 0.000005116 0.000006575 9 1 -0.000004774 -0.000006341 0.000015753 10 1 -0.000006103 0.000001221 -0.000007474 11 35 0.000015325 -0.000003099 -0.000016373 12 7 0.000125876 -0.000039654 -0.000194553 13 6 0.000069997 -0.000139287 0.000088683 14 6 -0.000208136 0.000254365 0.000016556 15 1 0.000011453 -0.000017703 -0.000009310 16 1 0.000004494 -0.000061516 -0.000021878 17 1 0.000077255 -0.000084793 0.000024948 18 8 0.000032817 0.000028519 -0.000037158 19 1 -0.000034985 0.000014130 0.000079464 20 1 -0.000023286 0.000009782 -0.000025651 21 1 -0.000007468 0.000023681 0.000046089 22 1 -0.000025184 -0.000027413 -0.000013805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254365 RMS 0.000071952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121617 RMS 0.000039515 Search for a local minimum. Step number 16 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -9.03D-07 DEPred=-5.87D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 3.58D-02 DXMaxT set to 4.89D-01 ITU= 0 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00013 0.00168 0.00631 0.01634 0.01935 Eigenvalues --- 0.02015 0.02090 0.02192 0.02211 0.02222 Eigenvalues --- 0.02236 0.02248 0.02256 0.03107 0.04505 Eigenvalues --- 0.06958 0.07258 0.07314 0.07615 0.15526 Eigenvalues --- 0.15928 0.15989 0.15993 0.16000 0.16006 Eigenvalues --- 0.16022 0.16114 0.16402 0.17051 0.17898 Eigenvalues --- 0.22109 0.22955 0.23569 0.24776 0.24861 Eigenvalues --- 0.24991 0.26509 0.27156 0.31349 0.32256 Eigenvalues --- 0.34425 0.34530 0.34633 0.34784 0.34837 Eigenvalues --- 0.35579 0.35623 0.35851 0.36801 0.38170 Eigenvalues --- 0.42230 0.43705 0.45577 0.46103 0.47284 Eigenvalues --- 0.47793 0.48634 0.50195 0.56401 0.86650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.12553585D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.27362 -1.56760 0.29398 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00226081 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84233 -0.00005 -0.00005 -0.00006 -0.00012 2.84221 R2 2.06046 0.00003 -0.00001 0.00003 0.00002 2.06048 R3 2.06245 0.00000 -0.00003 0.00000 -0.00003 2.06242 R4 2.06451 0.00001 0.00012 -0.00000 0.00011 2.06462 R5 2.65876 0.00010 0.00015 0.00009 0.00023 2.65900 R6 2.63623 -0.00009 -0.00012 -0.00006 -0.00019 2.63604 R7 2.64428 -0.00011 -0.00019 -0.00005 -0.00025 2.64403 R8 2.67662 0.00009 0.00007 0.00011 0.00018 2.67680 R9 2.61692 -0.00005 -0.00001 -0.00002 -0.00003 2.61689 R10 3.63778 0.00000 -0.00004 0.00011 0.00007 3.63785 R11 2.62349 -0.00007 -0.00008 -0.00006 -0.00014 2.62335 R12 2.04311 -0.00001 -0.00001 -0.00001 -0.00002 2.04309 R13 2.62238 -0.00001 0.00005 0.00000 0.00005 2.62243 R14 2.04669 0.00001 0.00001 0.00001 0.00002 2.04671 R15 2.04788 -0.00000 -0.00001 -0.00000 -0.00001 2.04786 R16 2.61102 -0.00005 -0.00013 0.00009 -0.00003 2.61098 R17 1.90769 -0.00000 0.00005 -0.00001 0.00004 1.90773 R18 2.86623 -0.00012 -0.00020 -0.00010 -0.00029 2.86593 R19 2.29520 0.00001 0.00013 -0.00006 0.00007 2.29527 R20 2.06425 0.00001 -0.00002 0.00002 0.00001 2.06425 R21 2.05837 -0.00005 -0.00004 -0.00006 -0.00010 2.05827 R22 2.06123 0.00011 0.00012 0.00010 0.00022 2.06146 A1 1.92605 0.00003 0.00010 0.00005 0.00015 1.92620 A2 1.93601 -0.00008 -0.00004 -0.00022 -0.00026 1.93575 A3 1.93839 0.00003 -0.00015 0.00011 -0.00003 1.93836 A4 1.90180 0.00001 -0.00010 0.00003 -0.00007 1.90174 A5 1.89125 -0.00002 -0.00009 -0.00003 -0.00011 1.89114 A6 1.86871 0.00004 0.00027 0.00005 0.00032 1.86903 A7 2.12239 0.00004 -0.00013 0.00005 -0.00008 2.12232 A8 2.09418 -0.00002 0.00014 -0.00001 0.00013 2.09431 A9 2.06633 -0.00003 -0.00001 -0.00004 -0.00005 2.06628 A10 2.07526 -0.00002 -0.00002 -0.00003 -0.00006 2.07520 A11 2.11429 0.00006 0.00008 0.00001 0.00009 2.11438 A12 2.09269 -0.00004 -0.00007 0.00002 -0.00006 2.09263 A13 2.13189 0.00004 0.00007 0.00007 0.00013 2.13202 A14 2.09289 -0.00006 -0.00014 -0.00002 -0.00016 2.09273 A15 2.05837 0.00002 0.00007 -0.00004 0.00003 2.05840 A16 2.07196 -0.00001 -0.00004 -0.00003 -0.00007 2.07189 A17 2.09789 0.00001 0.00004 0.00002 0.00006 2.09794 A18 2.11330 0.00000 0.00000 0.00001 0.00001 2.11331 A19 2.09392 0.00001 0.00003 -0.00000 0.00003 2.09395 A20 2.08923 -0.00002 -0.00003 -0.00002 -0.00005 2.08918 A21 2.09995 0.00000 -0.00000 0.00002 0.00002 2.09997 A22 2.12624 0.00001 -0.00002 0.00005 0.00003 2.12627 A23 2.06997 0.00000 0.00003 -0.00001 0.00002 2.06999 A24 2.08679 -0.00001 -0.00001 -0.00003 -0.00004 2.08675 A25 2.17486 -0.00005 0.00010 -0.00026 -0.00016 2.17470 A26 2.01462 -0.00005 -0.00021 -0.00045 -0.00067 2.01395 A27 2.01998 0.00007 -0.00008 -0.00013 -0.00021 2.01977 A28 2.00052 0.00011 0.00003 0.00019 0.00022 2.00074 A29 2.14896 0.00001 0.00003 -0.00000 0.00003 2.14899 A30 2.13323 -0.00012 -0.00005 -0.00020 -0.00025 2.13298 A31 1.89691 -0.00000 0.00006 -0.00003 0.00002 1.89693 A32 1.89370 0.00005 0.00026 0.00009 0.00034 1.89404 A33 1.98280 0.00003 -0.00028 0.00026 -0.00002 1.98278 A34 1.88087 -0.00002 0.00018 -0.00013 0.00004 1.88092 A35 1.89411 -0.00003 -0.00010 -0.00018 -0.00027 1.89383 A36 1.91286 -0.00003 -0.00008 -0.00002 -0.00011 1.91275 D1 2.83614 0.00003 0.00676 0.00019 0.00695 2.84310 D2 -0.27943 0.00002 0.00668 0.00005 0.00673 -0.27270 D3 -1.33761 0.00000 0.00668 0.00012 0.00680 -1.33081 D4 1.83000 -0.00001 0.00661 -0.00003 0.00658 1.83658 D5 0.73840 0.00002 0.00690 0.00012 0.00701 0.74542 D6 -2.37717 0.00001 0.00682 -0.00003 0.00680 -2.37038 D7 -3.07515 -0.00002 -0.00032 -0.00017 -0.00049 -3.07564 D8 0.01950 -0.00002 -0.00077 -0.00031 -0.00107 0.01843 D9 0.04083 -0.00001 -0.00025 -0.00002 -0.00027 0.04056 D10 3.13548 -0.00001 -0.00069 -0.00016 -0.00085 3.13462 D11 3.08965 0.00002 0.00019 0.00023 0.00042 3.09007 D12 -0.03126 0.00001 -0.00011 0.00018 0.00007 -0.03119 D13 -0.02676 0.00001 0.00012 0.00009 0.00020 -0.02655 D14 3.13552 -0.00000 -0.00018 0.00004 -0.00014 3.13538 D15 -0.02386 0.00000 0.00020 -0.00008 0.00013 -0.02374 D16 3.10798 -0.00000 0.00002 -0.00005 -0.00003 3.10794 D17 -3.11911 0.00000 0.00064 0.00006 0.00070 -3.11841 D18 0.01273 0.00000 0.00045 0.00009 0.00054 0.01327 D19 1.11490 0.00002 0.00127 0.00047 0.00174 1.11664 D20 -2.44859 -0.00002 0.00071 -0.00184 -0.00113 -2.44971 D21 -2.07410 0.00001 0.00082 0.00033 0.00115 -2.07295 D22 0.64560 -0.00002 0.00027 -0.00198 -0.00172 0.64388 D23 -0.00888 0.00000 -0.00002 0.00011 0.00009 -0.00880 D24 -3.14126 -0.00000 -0.00009 0.00008 -0.00002 -3.14128 D25 -3.14091 0.00001 0.00017 0.00008 0.00025 -3.14066 D26 0.00990 0.00000 0.00009 0.00005 0.00014 0.01004 D27 0.02385 -0.00000 -0.00011 -0.00004 -0.00016 0.02369 D28 -3.13157 -0.00000 -0.00003 -0.00009 -0.00013 -3.13170 D29 -3.12705 0.00000 -0.00004 -0.00001 -0.00005 -3.12710 D30 0.00072 0.00000 0.00004 -0.00006 -0.00002 0.00070 D31 -0.00601 -0.00000 0.00007 -0.00006 0.00001 -0.00600 D32 3.11470 0.00001 0.00036 -0.00001 0.00036 3.11506 D33 -3.13369 -0.00000 -0.00002 -0.00000 -0.00002 -3.13371 D34 -0.01298 0.00001 0.00028 0.00005 0.00033 -0.01265 D35 3.03651 -0.00003 -0.00053 -0.00062 -0.00115 3.03537 D36 -0.13767 -0.00003 -0.00014 -0.00106 -0.00120 -0.13887 D37 0.31797 0.00004 0.00005 0.00178 0.00183 0.31979 D38 -2.85622 0.00003 0.00045 0.00133 0.00177 -2.85445 D39 1.81431 -0.00001 -0.00034 -0.00016 -0.00049 1.81382 D40 -2.42814 -0.00001 0.00004 -0.00029 -0.00024 -2.42838 D41 -0.29610 0.00001 -0.00006 -0.00008 -0.00014 -0.29624 D42 -1.29501 -0.00001 -0.00073 0.00028 -0.00045 -1.29546 D43 0.74572 -0.00000 -0.00035 0.00015 -0.00020 0.74552 D44 2.87776 0.00002 -0.00046 0.00036 -0.00010 2.87767 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.011421 0.001800 NO RMS Displacement 0.002261 0.001200 NO Predicted change in Energy=-5.478420D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027575 0.052706 -0.001115 2 6 0 -0.006325 0.027949 1.502566 3 6 0 1.202179 -0.008026 2.222355 4 6 0 1.155787 -0.110415 3.616994 5 6 0 -0.040325 -0.149720 4.313725 6 6 0 -1.229644 -0.074452 3.601681 7 6 0 -1.204443 0.009341 2.216713 8 1 0 -2.137188 0.042835 1.666046 9 1 0 -2.174276 -0.094461 4.131129 10 1 0 -0.039342 -0.228958 5.391974 11 35 0 2.791472 -0.217965 4.626376 12 7 0 2.452211 -0.000066 1.556146 13 6 0 2.920908 1.042365 0.779820 14 6 0 4.346630 0.874882 0.290635 15 1 0 4.323765 0.592790 -0.764420 16 1 0 4.853696 1.835825 0.366859 17 1 0 4.910664 0.119133 0.839015 18 8 0 2.241656 2.003106 0.478400 19 1 0 3.158238 -0.602516 1.953298 20 1 0 -1.015709 -0.222133 -0.371174 21 1 0 0.229104 1.044258 -0.378029 22 1 0 0.701923 -0.647061 -0.415636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504034 0.000000 3 C 2.541614 1.407080 0.000000 4 C 3.810205 2.416703 1.399162 0.000000 5 C 4.319604 2.816973 2.436744 1.384797 0.000000 6 C 3.800167 2.431723 2.796555 2.385751 1.388219 7 C 2.511107 1.394933 2.406691 2.746964 2.403732 8 H 2.688863 2.137176 3.385770 3.830582 3.382914 9 H 4.658907 3.409449 3.879606 3.369556 2.142462 10 H 5.400452 3.898024 3.411257 2.143114 1.081158 11 Br 5.425308 4.200754 2.889506 1.925068 2.849822 12 N 2.928683 2.459279 1.416501 2.437209 3.720131 13 C 3.206686 3.181210 2.477550 3.534700 4.762189 14 C 4.460354 4.597205 3.794553 4.713486 6.039904 15 H 4.450672 4.920157 4.361892 5.452281 6.736776 16 H 5.209773 5.308301 4.491795 5.293936 6.593298 17 H 5.009634 4.962398 3.960133 4.676426 6.054600 18 O 3.030413 3.162844 2.857716 3.936604 4.954979 19 H 3.794529 3.258083 2.062032 2.649502 4.000931 20 H 1.090362 2.142964 3.419249 4.542395 4.785906 21 H 1.091387 2.150569 2.969204 4.260541 4.848786 22 H 1.092552 2.153312 2.760003 4.093420 4.813017 6 7 8 9 10 6 C 0.000000 7 C 1.387729 0.000000 8 H 2.141045 1.083683 0.000000 9 H 1.083072 2.148567 2.469182 0.000000 10 H 2.155422 3.390653 4.284550 2.483096 0.000000 11 Br 4.152104 4.671774 5.755281 4.991911 2.932536 12 N 4.212576 3.715851 4.590914 5.295643 4.579717 13 C 5.141717 4.488910 5.231518 6.203591 5.625949 14 C 6.554318 5.939136 6.680116 7.629629 6.817541 15 H 7.095660 6.307824 6.924848 8.164757 7.590333 16 H 7.149843 6.592348 7.333155 8.202934 7.311425 17 H 6.735961 6.269340 7.096619 7.815370 6.734475 18 O 5.110876 4.344240 4.942412 6.102677 5.859034 19 H 4.716940 4.413246 5.342333 5.782454 4.710473 20 H 3.981350 2.605064 2.340553 4.650732 5.845273 21 H 4.383782 3.139871 3.283356 5.235018 5.914903 22 H 4.494181 3.315773 3.587465 5.408415 5.869635 11 12 13 14 15 11 Br 0.000000 12 N 3.096594 0.000000 13 C 4.049837 1.381673 0.000000 14 C 4.734077 2.440466 1.516587 0.000000 15 H 5.662679 3.039608 2.134199 1.092355 0.000000 16 H 5.158906 3.248389 2.129739 1.089192 1.762316 17 H 4.353012 2.563684 2.194308 1.090876 1.771950 18 O 4.737211 2.284418 1.214603 2.395633 2.805133 19 H 2.725389 1.009530 2.034455 2.521791 3.189546 20 H 6.282527 3.973706 4.291934 5.513266 5.415600 21 H 5.762205 3.126315 2.930261 4.174903 4.137556 22 H 5.474690 2.714781 3.034332 4.012358 3.844037 16 17 18 19 20 16 H 0.000000 17 H 1.781350 0.000000 18 O 2.619767 3.286791 0.000000 19 H 3.367028 2.198499 3.131248 0.000000 20 H 6.263370 6.058293 4.035330 4.792671 0.000000 21 H 4.750609 4.924840 2.388142 4.089838 1.775768 22 H 4.900433 4.458106 3.192721 3.412817 1.769971 21 22 21 H 0.000000 22 H 1.756569 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 2.479311 1.823269 -0.557505 2 6 0 1.014166 1.723478 -0.232679 3 6 0 0.342634 0.486993 -0.227684 4 6 0 -1.037107 0.467771 0.003831 5 6 0 -1.758371 1.622822 0.255421 6 6 0 -1.084449 2.836044 0.288176 7 6 0 0.280853 2.877593 0.043195 8 1 0 0.795778 3.831120 0.046014 9 1 0 -1.631256 3.748308 0.492679 10 1 0 -2.824028 1.571341 0.430427 11 35 0 -1.994142 -1.202023 -0.038091 12 7 0 1.028414 -0.720281 -0.508169 13 6 0 2.043854 -1.244470 0.268445 14 6 0 2.521268 -2.619044 -0.158939 15 1 0 3.477857 -2.512337 -0.675458 16 1 0 2.690752 -3.219490 0.733854 17 1 0 1.825923 -3.136564 -0.821267 18 8 0 2.544747 -0.645447 1.198788 19 1 0 0.520549 -1.385513 -1.072695 20 1 0 2.743944 2.851747 -0.804670 21 1 0 3.088586 1.493169 0.285669 22 1 0 2.737042 1.187813 -1.408057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7878233 0.6207315 0.3676448 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 970.7506377397 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.40D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.69D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385210/Gau-330996.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000078 0.000017 -0.000081 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3053.26514426 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021324 -0.000021480 0.000019683 2 6 -0.000053814 0.000007992 -0.000034708 3 6 -0.000017353 0.000027546 0.000104134 4 6 -0.000034221 0.000004957 -0.000041159 5 6 -0.000016341 0.000003449 -0.000003163 6 6 0.000033226 0.000006154 0.000005616 7 6 0.000037083 -0.000006252 -0.000016324 8 1 -0.000000082 -0.000001730 0.000003692 9 1 -0.000002931 -0.000003214 0.000007627 10 1 -0.000002676 0.000002419 -0.000002378 11 35 0.000011345 -0.000001584 0.000006868 12 7 0.000081981 -0.000035664 -0.000131165 13 6 0.000028400 -0.000032510 0.000065470 14 6 -0.000101789 0.000100160 0.000034965 15 1 0.000006076 -0.000007893 -0.000014612 16 1 -0.000006283 -0.000024763 -0.000016140 17 1 0.000041483 -0.000037320 -0.000002597 18 8 0.000020671 0.000001746 -0.000026732 19 1 -0.000019814 0.000006190 0.000038067 20 1 -0.000009398 -0.000001505 -0.000010228 21 1 -0.000004016 0.000014501 0.000023072 22 1 -0.000012872 -0.000001197 -0.000009990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131165 RMS 0.000035940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068762 RMS 0.000019296 Search for a local minimum. Step number 17 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -8.04D-07 DEPred=-5.48D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.74D-02 DXMaxT set to 4.89D-01 ITU= 0 0 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00013 0.00193 0.00595 0.01569 0.01849 Eigenvalues --- 0.01970 0.02027 0.02187 0.02199 0.02221 Eigenvalues --- 0.02236 0.02242 0.02257 0.03149 0.04541 Eigenvalues --- 0.06904 0.07261 0.07275 0.07676 0.15509 Eigenvalues --- 0.15952 0.15984 0.15994 0.15999 0.16007 Eigenvalues --- 0.16015 0.16203 0.16455 0.16738 0.17672 Eigenvalues --- 0.22119 0.22958 0.23547 0.24780 0.24869 Eigenvalues --- 0.24980 0.25355 0.26874 0.30639 0.31991 Eigenvalues --- 0.34423 0.34543 0.34652 0.34783 0.34840 Eigenvalues --- 0.35509 0.35593 0.35743 0.35856 0.37912 Eigenvalues --- 0.41946 0.43581 0.45602 0.46146 0.47027 Eigenvalues --- 0.47575 0.48706 0.49032 0.56336 0.87194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.00903321D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.87687 -1.78309 1.15820 -0.25198 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00082898 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84221 -0.00002 -0.00006 -0.00002 -0.00008 2.84213 R2 2.06048 0.00001 0.00002 0.00001 0.00003 2.06051 R3 2.06242 0.00000 -0.00000 0.00002 0.00001 2.06243 R4 2.06462 -0.00000 0.00002 -0.00002 0.00000 2.06463 R5 2.65900 0.00003 0.00010 0.00001 0.00011 2.65911 R6 2.63604 -0.00003 -0.00007 -0.00003 -0.00010 2.63594 R7 2.64403 -0.00003 -0.00008 -0.00005 -0.00012 2.64391 R8 2.67680 0.00007 0.00009 0.00012 0.00020 2.67700 R9 2.61689 -0.00001 -0.00002 0.00001 -0.00001 2.61688 R10 3.63785 0.00001 0.00009 0.00004 0.00012 3.63798 R11 2.62335 -0.00003 -0.00006 -0.00002 -0.00009 2.62327 R12 2.04309 -0.00000 -0.00001 -0.00000 -0.00001 2.04308 R13 2.62243 0.00000 0.00001 0.00001 0.00003 2.62245 R14 2.04671 0.00001 0.00001 0.00001 0.00002 2.04673 R15 2.04786 -0.00000 -0.00000 -0.00000 -0.00000 2.04786 R16 2.61098 -0.00003 0.00006 -0.00008 -0.00001 2.61097 R17 1.90773 -0.00000 0.00000 0.00003 0.00003 1.90777 R18 2.86593 -0.00006 -0.00012 -0.00017 -0.00029 2.86565 R19 2.29527 -0.00000 -0.00003 0.00007 0.00004 2.29531 R20 2.06425 0.00002 0.00004 0.00004 0.00008 2.06433 R21 2.05827 -0.00003 -0.00008 -0.00002 -0.00010 2.05817 R22 2.06146 0.00005 0.00011 0.00004 0.00015 2.06161 A1 1.92620 0.00001 0.00006 0.00001 0.00007 1.92627 A2 1.93575 -0.00004 -0.00018 -0.00011 -0.00029 1.93546 A3 1.93836 0.00003 0.00006 0.00011 0.00017 1.93853 A4 1.90174 0.00001 0.00001 -0.00005 -0.00005 1.90169 A5 1.89114 -0.00001 -0.00004 -0.00001 -0.00004 1.89109 A6 1.86903 0.00001 0.00009 0.00004 0.00014 1.86917 A7 2.12232 0.00001 0.00002 -0.00002 -0.00000 2.12232 A8 2.09431 -0.00000 0.00002 0.00003 0.00005 2.09435 A9 2.06628 -0.00001 -0.00003 -0.00001 -0.00004 2.06624 A10 2.07520 -0.00000 -0.00004 0.00001 -0.00003 2.07518 A11 2.11438 -0.00000 0.00003 -0.00010 -0.00007 2.11430 A12 2.09263 0.00001 -0.00000 0.00009 0.00009 2.09272 A13 2.13202 0.00001 0.00007 0.00001 0.00008 2.13209 A14 2.09273 -0.00000 -0.00005 0.00001 -0.00004 2.09269 A15 2.05840 -0.00001 -0.00002 -0.00002 -0.00004 2.05836 A16 2.07189 -0.00001 -0.00003 -0.00002 -0.00005 2.07184 A17 2.09794 0.00001 0.00002 0.00002 0.00005 2.09799 A18 2.11331 -0.00000 0.00001 -0.00001 0.00000 2.11332 A19 2.09395 0.00001 0.00000 0.00001 0.00002 2.09397 A20 2.08918 -0.00001 -0.00002 -0.00002 -0.00004 2.08915 A21 2.09997 0.00000 0.00002 0.00000 0.00002 2.09999 A22 2.12627 0.00001 0.00004 -0.00000 0.00003 2.12630 A23 2.06999 -0.00000 -0.00001 0.00002 0.00001 2.07000 A24 2.08675 -0.00001 -0.00003 -0.00001 -0.00004 2.08671 A25 2.17470 -0.00004 -0.00018 -0.00024 -0.00041 2.17428 A26 2.01395 -0.00001 -0.00043 -0.00002 -0.00045 2.01350 A27 2.01977 0.00005 -0.00013 0.00009 -0.00004 2.01973 A28 2.00074 0.00006 0.00013 0.00010 0.00023 2.00096 A29 2.14899 0.00001 0.00000 0.00002 0.00003 2.14901 A30 2.13298 -0.00006 -0.00014 -0.00013 -0.00027 2.13271 A31 1.89693 -0.00000 0.00000 -0.00013 -0.00013 1.89681 A32 1.89404 0.00001 0.00014 0.00005 0.00018 1.89423 A33 1.98278 0.00004 0.00012 0.00016 0.00028 1.98305 A34 1.88092 -0.00001 -0.00003 -0.00006 -0.00009 1.88082 A35 1.89383 -0.00002 -0.00024 -0.00010 -0.00034 1.89349 A36 1.91275 -0.00001 0.00001 0.00007 0.00008 1.91283 D1 2.84310 0.00001 0.00142 0.00003 0.00144 2.84454 D2 -0.27270 0.00001 0.00129 -0.00009 0.00120 -0.27150 D3 -1.33081 -0.00000 0.00135 -0.00010 0.00125 -1.32956 D4 1.83658 -0.00001 0.00122 -0.00022 0.00100 1.83758 D5 0.74542 0.00000 0.00138 -0.00005 0.00134 0.74676 D6 -2.37038 -0.00000 0.00126 -0.00017 0.00110 -2.36928 D7 -3.07564 -0.00001 -0.00018 -0.00025 -0.00043 -3.07607 D8 0.01843 -0.00001 -0.00038 -0.00028 -0.00066 0.01776 D9 0.04056 -0.00000 -0.00005 -0.00014 -0.00019 0.04037 D10 3.13462 -0.00000 -0.00026 -0.00016 -0.00042 3.13420 D11 3.09007 0.00001 0.00020 0.00023 0.00043 3.09050 D12 -0.03119 0.00001 0.00011 0.00017 0.00029 -0.03090 D13 -0.02655 0.00000 0.00008 0.00011 0.00020 -0.02636 D14 3.13538 0.00000 -0.00001 0.00006 0.00005 3.13543 D15 -0.02374 0.00000 -0.00003 0.00007 0.00004 -0.02370 D16 3.10794 -0.00000 -0.00004 0.00004 0.00000 3.10795 D17 -3.11841 0.00000 0.00017 0.00010 0.00027 -3.11813 D18 0.01327 0.00000 0.00016 0.00008 0.00024 0.01351 D19 1.11664 0.00001 0.00052 0.00076 0.00127 1.11791 D20 -2.44971 -0.00001 -0.00152 0.00034 -0.00118 -2.45090 D21 -2.07295 0.00001 0.00031 0.00073 0.00104 -2.07192 D22 0.64388 -0.00001 -0.00173 0.00031 -0.00142 0.64246 D23 -0.00880 0.00000 0.00008 0.00003 0.00012 -0.00868 D24 -3.14128 0.00000 0.00004 -0.00001 0.00004 -3.14124 D25 -3.14066 0.00000 0.00009 0.00006 0.00015 -3.14052 D26 0.01004 0.00000 0.00005 0.00002 0.00007 0.01011 D27 0.02369 -0.00000 -0.00005 -0.00006 -0.00011 0.02358 D28 -3.13170 -0.00000 -0.00008 -0.00006 -0.00014 -3.13184 D29 -3.12710 -0.00000 -0.00001 -0.00002 -0.00003 -3.12713 D30 0.00070 -0.00000 -0.00004 -0.00002 -0.00006 0.00064 D31 -0.00600 -0.00000 -0.00003 -0.00001 -0.00005 -0.00605 D32 3.11506 0.00000 0.00006 0.00004 0.00010 3.11516 D33 -3.13371 -0.00000 -0.00000 -0.00001 -0.00002 -3.13373 D34 -0.01265 0.00000 0.00009 0.00004 0.00013 -0.01252 D35 3.03537 -0.00001 -0.00036 0.00008 -0.00028 3.03508 D36 -0.13887 -0.00002 -0.00081 -0.00015 -0.00096 -0.13984 D37 0.31979 0.00003 0.00175 0.00052 0.00227 0.32206 D38 -2.85445 0.00001 0.00130 0.00029 0.00159 -2.85286 D39 1.81382 -0.00000 -0.00273 -0.00012 -0.00285 1.81097 D40 -2.42838 -0.00002 -0.00270 -0.00023 -0.00293 -2.43131 D41 -0.29624 0.00000 -0.00251 -0.00000 -0.00251 -0.29875 D42 -1.29546 0.00001 -0.00229 0.00011 -0.00218 -1.29764 D43 0.74552 -0.00000 -0.00226 -0.00001 -0.00226 0.74326 D44 2.87767 0.00001 -0.00207 0.00022 -0.00184 2.87582 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003556 0.001800 NO RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-1.394511D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027706 0.052847 -0.001219 2 6 0 -0.006420 0.027727 1.502413 3 6 0 1.202157 -0.008241 2.222197 4 6 0 1.155768 -0.110447 3.616785 5 6 0 -0.040284 -0.149632 4.313614 6 6 0 -1.229584 -0.074559 3.601608 7 6 0 -1.204440 0.009056 2.216614 8 1 0 -2.137230 0.042492 1.666024 9 1 0 -2.174194 -0.094606 4.131113 10 1 0 -0.039269 -0.228699 5.391871 11 35 0 2.791545 -0.217979 4.626145 12 7 0 2.452211 -0.000727 1.555797 13 6 0 2.921151 1.042245 0.780360 14 6 0 4.346627 0.875101 0.290811 15 1 0 4.323337 0.591167 -0.763782 16 1 0 4.853062 1.836476 0.364978 17 1 0 4.911725 0.120521 0.839862 18 8 0 2.241954 2.003149 0.479243 19 1 0 3.158220 -0.602513 1.954028 20 1 0 -1.016198 -0.220629 -0.371377 21 1 0 0.230075 1.044312 -0.377627 22 1 0 0.700895 -0.647644 -0.416101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503993 0.000000 3 C 2.541629 1.407140 0.000000 4 C 3.810149 2.416680 1.399097 0.000000 5 C 4.319600 2.816994 2.436735 1.384792 0.000000 6 C 3.800146 2.431709 2.796522 2.385671 1.388173 7 C 2.511057 1.394878 2.406666 2.746879 2.403716 8 H 2.688847 2.137133 3.385765 3.830495 3.382873 9 H 4.658898 3.409439 3.879583 3.369485 2.142406 10 H 5.400447 3.898040 3.411242 2.143135 1.081152 11 Br 5.425314 4.200796 2.889483 1.925134 2.849843 12 N 2.928678 2.459375 1.416609 2.437309 3.720250 13 C 3.207107 3.181396 2.477369 3.534202 4.761781 14 C 4.460513 4.597286 3.794501 4.713278 6.039703 15 H 4.450041 4.919339 4.360863 5.451158 6.735720 16 H 5.209350 5.308475 4.492366 5.294785 6.594027 17 H 5.010985 4.963440 3.960849 4.676736 6.054943 18 O 3.030822 3.162967 2.857404 3.935894 4.954340 19 H 3.795078 3.258237 2.061858 2.648906 4.000397 20 H 1.090377 2.142993 3.419479 4.542578 4.786083 21 H 1.091393 2.150332 2.968484 4.259778 4.848334 22 H 1.092554 2.153397 2.760565 4.093857 4.813270 6 7 8 9 10 6 C 0.000000 7 C 1.387743 0.000000 8 H 2.141029 1.083681 0.000000 9 H 1.083081 2.148598 2.469176 0.000000 10 H 2.155378 3.390635 4.284498 2.483021 0.000000 11 Br 4.152076 4.671754 5.755258 4.991878 2.932569 12 N 4.212649 3.715894 4.590968 5.295723 4.579837 13 C 5.141527 4.488965 5.231742 6.203428 5.625426 14 C 6.554187 5.939116 6.680183 7.629506 6.817277 15 H 7.094699 6.306975 6.924155 8.163834 7.589240 16 H 7.150274 6.592523 7.333163 8.203364 7.312285 17 H 6.736540 6.270195 7.097633 7.815936 6.734618 18 O 5.110539 4.344249 4.942659 6.102385 5.858245 19 H 4.716576 4.413137 5.342356 5.782068 4.709823 20 H 3.981391 2.604974 2.340287 4.650726 5.845466 21 H 4.383696 3.140012 3.283943 5.235111 5.914407 22 H 4.494125 3.315531 3.586988 5.408248 5.869915 11 12 13 14 15 11 Br 0.000000 12 N 3.096674 0.000000 13 C 4.049077 1.381665 0.000000 14 C 4.733733 2.440507 1.516436 0.000000 15 H 5.661485 3.038404 2.134003 1.092395 0.000000 16 H 5.160251 3.249224 2.129701 1.089137 1.762243 17 H 4.352664 2.564463 2.194425 1.090955 1.771830 18 O 4.736271 2.284447 1.214626 2.395339 2.805523 19 H 2.724432 1.009547 2.034436 2.522290 3.188865 20 H 6.282846 3.973942 4.292327 5.513530 5.415130 21 H 5.761272 3.125400 2.929647 4.173900 4.136333 22 H 5.475371 2.715509 3.035916 4.013707 3.844167 16 17 18 19 20 16 H 0.000000 17 H 1.781420 0.000000 18 O 2.618916 3.286641 0.000000 19 H 3.368418 2.199755 3.131136 0.000000 20 H 6.262756 6.060013 4.035382 4.793654 0.000000 21 H 4.748789 4.924786 2.387730 4.089338 1.775757 22 H 4.901166 4.460786 3.194247 3.414381 1.769958 21 22 21 H 0.000000 22 H 1.756664 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 2.479576 1.823225 -0.557240 2 6 0 1.014384 1.723555 -0.232779 3 6 0 0.342749 0.487058 -0.227834 4 6 0 -1.036899 0.467933 0.003847 5 6 0 -1.758124 1.622963 0.255620 6 6 0 -1.084173 2.836120 0.288242 7 6 0 0.281112 2.877632 0.043086 8 1 0 0.796034 3.831158 0.045910 9 1 0 -1.630961 3.748404 0.492758 10 1 0 -2.823750 1.571523 0.430792 11 35 0 -1.994058 -1.201865 -0.038136 12 7 0 1.028499 -0.720236 -0.508850 13 6 0 2.043167 -1.244890 0.268444 14 6 0 2.520882 -2.619258 -0.158729 15 1 0 3.476579 -2.512042 -0.676874 16 1 0 2.692396 -3.219060 0.734042 17 1 0 1.825145 -3.137895 -0.819903 18 8 0 2.543863 -0.646038 1.199033 19 1 0 0.519681 -1.385503 -1.072506 20 1 0 2.744710 2.851920 -0.803031 21 1 0 3.088345 1.491920 0.285836 22 1 0 2.737398 1.188761 -1.408508 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7877715 0.6208322 0.3676778 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 970.7667819428 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.40D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.69D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385210/Gau-330996.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000019 0.000017 0.000049 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3053.26514446 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006078 -0.000006633 0.000001305 2 6 -0.000001302 0.000000189 -0.000007198 3 6 -0.000023517 0.000006202 0.000030826 4 6 0.000007828 0.000001871 -0.000013040 5 6 -0.000013234 -0.000000701 0.000003368 6 6 0.000006316 0.000001381 0.000006375 7 6 0.000004315 0.000004834 -0.000003881 8 1 -0.000000819 -0.000002167 0.000001307 9 1 -0.000000787 -0.000000364 0.000000725 10 1 0.000000966 0.000001931 0.000000400 11 35 0.000001600 -0.000000026 0.000003633 12 7 0.000025146 -0.000017898 -0.000034167 13 6 -0.000008566 0.000022421 -0.000000170 14 6 -0.000008207 0.000005726 0.000006581 15 1 0.000001756 -0.000003037 -0.000004629 16 1 -0.000001215 -0.000000745 0.000000346 17 1 0.000003087 -0.000004009 -0.000001532 18 8 0.000007257 -0.000016569 0.000003928 19 1 -0.000002652 0.000001339 0.000004194 20 1 -0.000000953 -0.000001701 -0.000000962 21 1 -0.000000239 0.000003961 0.000004091 22 1 -0.000002858 0.000003996 -0.000001498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034167 RMS 0.000009215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025911 RMS 0.000004936 Search for a local minimum. Step number 18 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.98D-07 DEPred=-1.39D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 7.92D-03 DXMaxT set to 4.89D-01 ITU= 0 0 0 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00013 0.00198 0.00597 0.01354 0.01727 Eigenvalues --- 0.01969 0.02069 0.02184 0.02199 0.02224 Eigenvalues --- 0.02236 0.02241 0.02258 0.03156 0.04572 Eigenvalues --- 0.06875 0.07239 0.07264 0.07623 0.15514 Eigenvalues --- 0.15836 0.15979 0.15995 0.15999 0.16008 Eigenvalues --- 0.16029 0.16090 0.16356 0.16527 0.17462 Eigenvalues --- 0.22061 0.22173 0.23561 0.24629 0.24820 Eigenvalues --- 0.24984 0.25015 0.26830 0.30311 0.31946 Eigenvalues --- 0.34417 0.34536 0.34580 0.34785 0.34838 Eigenvalues --- 0.35218 0.35588 0.35653 0.35852 0.37516 Eigenvalues --- 0.41508 0.43438 0.45589 0.46180 0.46951 Eigenvalues --- 0.47580 0.48714 0.49384 0.56996 0.89170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.98961906D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07875 0.08349 -0.46233 0.30008 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00133043 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84213 -0.00000 -0.00002 0.00000 -0.00001 2.84212 R2 2.06051 0.00000 0.00001 -0.00000 0.00001 2.06052 R3 2.06243 0.00000 0.00000 0.00001 0.00001 2.06244 R4 2.06463 -0.00000 -0.00002 -0.00001 -0.00002 2.06461 R5 2.65911 -0.00000 0.00001 -0.00001 0.00000 2.65911 R6 2.63594 -0.00000 -0.00001 0.00000 -0.00001 2.63593 R7 2.64391 -0.00000 -0.00001 -0.00002 -0.00003 2.64388 R8 2.67700 0.00003 0.00006 0.00004 0.00010 2.67710 R9 2.61688 0.00001 -0.00000 0.00002 0.00002 2.61689 R10 3.63798 0.00000 0.00003 -0.00001 0.00003 3.63800 R11 2.62327 -0.00001 -0.00002 -0.00000 -0.00002 2.62325 R12 2.04308 0.00000 -0.00000 0.00000 -0.00000 2.04308 R13 2.62245 0.00000 -0.00000 0.00001 0.00001 2.62246 R14 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R15 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R16 2.61097 -0.00000 0.00002 -0.00002 0.00000 2.61097 R17 1.90777 -0.00000 -0.00001 0.00001 0.00000 1.90777 R18 2.86565 -0.00000 -0.00002 -0.00002 -0.00004 2.86561 R19 2.29531 -0.00002 -0.00003 0.00001 -0.00002 2.29529 R20 2.06433 0.00000 -0.00002 0.00001 -0.00001 2.06432 R21 2.05817 -0.00000 0.00003 0.00001 0.00003 2.05820 R22 2.06161 0.00000 0.00001 -0.00001 0.00001 2.06161 A1 1.92627 0.00000 0.00001 0.00000 0.00001 1.92628 A2 1.93546 -0.00001 -0.00009 -0.00001 -0.00010 1.93536 A3 1.93853 0.00001 0.00007 0.00001 0.00008 1.93860 A4 1.90169 0.00000 0.00001 -0.00001 0.00000 1.90169 A5 1.89109 -0.00000 0.00000 0.00000 0.00001 1.89110 A6 1.86917 0.00000 -0.00000 0.00000 0.00000 1.86917 A7 2.12232 -0.00000 0.00003 -0.00002 0.00001 2.12233 A8 2.09435 0.00001 -0.00001 0.00002 0.00001 2.09436 A9 2.06624 -0.00000 -0.00002 0.00000 -0.00002 2.06623 A10 2.07518 0.00000 0.00000 0.00002 0.00002 2.07520 A11 2.11430 -0.00001 -0.00002 -0.00004 -0.00006 2.11424 A12 2.09272 0.00001 0.00002 0.00002 0.00004 2.09276 A13 2.13209 -0.00000 0.00001 -0.00001 -0.00000 2.13209 A14 2.09269 0.00001 0.00001 0.00001 0.00002 2.09271 A15 2.05836 -0.00000 -0.00002 0.00001 -0.00001 2.05835 A16 2.07184 -0.00000 -0.00001 -0.00000 -0.00001 2.07183 A17 2.09799 0.00000 0.00000 -0.00000 0.00000 2.09799 A18 2.11332 0.00000 0.00001 0.00000 0.00001 2.11332 A19 2.09397 0.00000 0.00000 0.00001 0.00001 2.09397 A20 2.08915 -0.00000 -0.00001 0.00000 -0.00000 2.08914 A21 2.09999 -0.00000 0.00000 -0.00001 -0.00000 2.09999 A22 2.12630 0.00000 0.00001 -0.00001 0.00000 2.12630 A23 2.07000 0.00000 -0.00000 0.00001 0.00001 2.07001 A24 2.08671 -0.00000 -0.00001 -0.00000 -0.00001 2.08670 A25 2.17428 -0.00002 -0.00013 -0.00007 -0.00021 2.17408 A26 2.01350 0.00000 -0.00010 0.00004 -0.00007 2.01343 A27 2.01973 0.00001 -0.00000 0.00001 0.00001 2.01974 A28 2.00096 0.00000 0.00011 -0.00001 0.00010 2.00106 A29 2.14901 -0.00000 0.00000 -0.00002 -0.00001 2.14900 A30 2.13271 0.00000 -0.00011 0.00003 -0.00008 2.13263 A31 1.89681 0.00000 -0.00006 0.00000 -0.00005 1.89675 A32 1.89423 -0.00000 -0.00002 -0.00001 -0.00002 1.89420 A33 1.98305 0.00000 0.00019 -0.00003 0.00016 1.98321 A34 1.88082 0.00000 -0.00013 0.00003 -0.00010 1.88072 A35 1.89349 -0.00000 0.00006 -0.00000 0.00006 1.89355 A36 1.91283 -0.00000 -0.00006 0.00002 -0.00005 1.91278 D1 2.84454 0.00000 -0.00056 0.00003 -0.00053 2.84401 D2 -0.27150 -0.00000 -0.00062 -0.00004 -0.00067 -0.27216 D3 -1.32956 -0.00000 -0.00060 0.00001 -0.00059 -1.33015 D4 1.83758 -0.00000 -0.00066 -0.00006 -0.00072 1.83686 D5 0.74676 -0.00000 -0.00061 0.00001 -0.00060 0.74616 D6 -2.36928 -0.00000 -0.00067 -0.00006 -0.00073 -2.37001 D7 -3.07607 -0.00000 -0.00008 -0.00011 -0.00019 -3.07625 D8 0.01776 -0.00000 -0.00007 -0.00006 -0.00014 0.01763 D9 0.04037 -0.00000 -0.00001 -0.00004 -0.00005 0.04032 D10 3.13420 -0.00000 -0.00001 0.00001 -0.00000 3.13420 D11 3.09050 0.00000 0.00010 0.00008 0.00019 3.09068 D12 -0.03090 0.00000 0.00010 0.00009 0.00019 -0.03071 D13 -0.02636 0.00000 0.00004 0.00002 0.00006 -0.02630 D14 3.13543 0.00000 0.00004 0.00002 0.00006 3.13550 D15 -0.02370 0.00000 -0.00003 0.00004 0.00001 -0.02369 D16 3.10795 0.00000 -0.00001 0.00005 0.00004 3.10799 D17 -3.11813 -0.00000 -0.00003 -0.00001 -0.00004 -3.11817 D18 0.01351 0.00000 -0.00001 0.00000 -0.00001 0.01350 D19 1.11791 0.00000 0.00026 0.00020 0.00046 1.11837 D20 -2.45090 -0.00000 -0.00040 0.00015 -0.00025 -2.45115 D21 -2.07192 0.00000 0.00026 0.00024 0.00051 -2.07141 D22 0.64246 -0.00000 -0.00039 0.00019 -0.00020 0.64226 D23 -0.00868 0.00000 0.00004 -0.00001 0.00004 -0.00865 D24 -3.14124 0.00000 0.00003 0.00001 0.00004 -3.14120 D25 -3.14052 -0.00000 0.00002 -0.00002 0.00001 -3.14051 D26 0.01011 0.00000 0.00002 -0.00000 0.00001 0.01013 D27 0.02358 -0.00000 -0.00001 -0.00002 -0.00004 0.02354 D28 -3.13184 -0.00000 -0.00004 -0.00001 -0.00004 -3.13188 D29 -3.12713 -0.00000 -0.00001 -0.00004 -0.00004 -3.12717 D30 0.00064 -0.00000 -0.00003 -0.00002 -0.00005 0.00059 D31 -0.00605 -0.00000 -0.00003 0.00002 -0.00001 -0.00606 D32 3.11516 -0.00000 -0.00003 0.00001 -0.00002 3.11514 D33 -3.13373 -0.00000 -0.00001 0.00000 -0.00000 -3.13373 D34 -0.01252 -0.00000 -0.00001 -0.00000 -0.00001 -0.01253 D35 3.03508 -0.00001 -0.00051 -0.00013 -0.00064 3.03444 D36 -0.13984 -0.00001 -0.00047 -0.00005 -0.00052 -0.14036 D37 0.32206 0.00000 0.00017 -0.00008 0.00009 0.32215 D38 -2.85286 0.00000 0.00021 -0.00000 0.00021 -2.85265 D39 1.81097 0.00000 0.00388 0.00002 0.00390 1.81487 D40 -2.43131 0.00000 0.00369 0.00005 0.00373 -2.42758 D41 -0.29875 0.00000 0.00372 0.00004 0.00376 -0.29499 D42 -1.29764 0.00000 0.00384 -0.00006 0.00378 -1.29386 D43 0.74326 0.00000 0.00365 -0.00003 0.00362 0.74687 D44 2.87582 0.00000 0.00368 -0.00004 0.00364 2.87947 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007680 0.001800 NO RMS Displacement 0.001330 0.001200 NO Predicted change in Energy=-1.921238D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027858 0.052337 -0.001277 2 6 0 -0.006482 0.027427 1.502351 3 6 0 1.202133 -0.008452 2.222078 4 6 0 1.155842 -0.110234 3.616685 5 6 0 -0.040171 -0.149095 4.313617 6 6 0 -1.229503 -0.074167 3.601664 7 6 0 -1.204447 0.009029 2.216639 8 1 0 -2.137280 0.042337 1.666113 9 1 0 -2.174081 -0.094007 4.131237 10 1 0 -0.039087 -0.227797 5.391900 11 35 0 2.791680 -0.217571 4.625993 12 7 0 2.452155 -0.001205 1.555504 13 6 0 2.921066 1.041892 0.780216 14 6 0 4.346687 0.875218 0.290998 15 1 0 4.323772 0.595231 -0.764653 16 1 0 4.853919 1.835895 0.368924 17 1 0 4.910887 0.118191 0.837607 18 8 0 2.241759 2.002687 0.479040 19 1 0 3.158193 -0.602792 1.953988 20 1 0 -1.016227 -0.221703 -0.371361 21 1 0 0.229344 1.043942 -0.377730 22 1 0 0.701102 -0.647750 -0.416177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503986 0.000000 3 C 2.541630 1.407140 0.000000 4 C 3.810147 2.416682 1.399082 0.000000 5 C 4.319610 2.817004 2.436726 1.384801 0.000000 6 C 3.800149 2.431711 2.796503 2.385665 1.388164 7 C 2.511053 1.394872 2.406650 2.746874 2.403717 8 H 2.688856 2.137134 3.385758 3.830491 3.382867 9 H 4.658901 3.409439 3.879566 3.369483 2.142398 10 H 5.400459 3.898050 3.411233 2.143144 1.081152 11 Br 5.425336 4.200818 2.889498 1.925147 2.849851 12 N 2.928634 2.459377 1.416661 2.437371 3.720315 13 C 3.207196 3.181376 2.477280 3.533973 4.761544 14 C 4.460853 4.597413 3.794492 4.713046 6.039471 15 H 4.451310 4.920651 4.362296 5.452484 6.736976 16 H 5.210554 5.308362 4.491251 5.292555 6.591882 17 H 5.009917 4.962927 3.960765 4.677159 6.055334 18 O 3.030798 3.162817 2.857217 3.935539 4.953924 19 H 3.795152 3.258269 2.061863 2.648883 4.000403 20 H 1.090382 2.143000 3.419434 4.542557 4.786124 21 H 1.091398 2.150261 2.968645 4.259797 4.848165 22 H 1.092542 2.153437 2.760458 4.093860 4.813429 6 7 8 9 10 6 C 0.000000 7 C 1.387747 0.000000 8 H 2.141026 1.083682 0.000000 9 H 1.083083 2.148602 2.469167 0.000000 10 H 2.155374 3.390639 4.284493 2.483017 0.000000 11 Br 4.152075 4.671763 5.755267 4.991877 2.932569 12 N 4.212683 3.715904 4.590974 5.295760 4.579908 13 C 5.141340 4.488873 5.231710 6.203236 5.625143 14 C 6.554063 5.939148 6.680304 7.629368 6.816954 15 H 7.095892 6.308165 6.925280 8.164979 7.590458 16 H 7.148914 6.592063 7.333240 8.201970 7.309625 17 H 6.736572 6.269846 7.097101 7.815997 6.735246 18 O 5.110164 4.343992 4.942479 6.101993 5.857774 19 H 4.716583 4.413155 5.342387 5.782077 4.709825 20 H 3.981480 2.605074 2.340465 4.650842 5.845513 21 H 4.383375 3.139674 3.283506 5.234707 5.914220 22 H 4.494361 3.315750 3.587278 5.408539 5.870094 11 12 13 14 15 11 Br 0.000000 12 N 3.096772 0.000000 13 C 4.048825 1.381665 0.000000 14 C 4.733331 2.440563 1.516414 0.000000 15 H 5.662774 3.040035 2.133942 1.092390 0.000000 16 H 5.156762 3.248289 2.129677 1.089154 1.762186 17 H 4.353808 2.564176 2.194517 1.090959 1.771865 18 O 4.735946 2.284431 1.214617 2.395260 2.804011 19 H 2.724396 1.009548 2.034442 2.522414 3.191370 20 H 6.282812 3.973802 4.292445 5.513874 5.416424 21 H 5.761443 3.125798 2.930224 4.174707 4.137075 22 H 5.475313 2.715093 3.035537 4.013704 3.845799 16 17 18 19 20 16 H 0.000000 17 H 1.781408 0.000000 18 O 2.619794 3.286965 0.000000 19 H 3.366766 2.199560 3.131109 0.000000 20 H 6.264212 6.058698 4.035539 4.793565 0.000000 21 H 4.750934 4.924521 2.388109 4.089841 1.775766 22 H 4.902118 4.458804 3.193721 3.414235 1.769956 21 22 21 H 0.000000 22 H 1.756660 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 2.480032 1.822749 -0.557307 2 6 0 1.014815 1.723386 -0.232901 3 6 0 0.342898 0.487041 -0.228032 4 6 0 -1.036709 0.468172 0.003824 5 6 0 -1.757662 1.623329 0.255841 6 6 0 -1.083453 2.836332 0.288482 7 6 0 0.281814 2.877584 0.043151 8 1 0 0.796919 3.831012 0.045982 9 1 0 -1.630025 3.748715 0.493144 10 1 0 -2.823269 1.572089 0.431185 11 35 0 -1.994247 -1.201423 -0.038193 12 7 0 1.028448 -0.720377 -0.509259 13 6 0 2.042718 -1.245337 0.268347 14 6 0 2.519900 -2.620041 -0.158267 15 1 0 3.477690 -2.513784 -0.672721 16 1 0 2.687299 -3.220841 0.734635 17 1 0 1.825886 -3.137199 -0.822409 18 8 0 2.543463 -0.646532 1.198928 19 1 0 0.519333 -1.385542 -1.072770 20 1 0 2.745305 2.851301 -0.803568 21 1 0 3.088625 1.491810 0.286046 22 1 0 2.737937 1.187838 -1.408201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7877549 0.6208812 0.3676948 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 970.7738636728 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.40D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.69D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385210/Gau-330996.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000002 0.000020 0.000124 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3053.26514447 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000341 -0.000000585 -0.000001378 2 6 0.000002998 -0.000001146 0.000000662 3 6 -0.000008689 0.000001505 0.000007190 4 6 0.000007869 0.000001503 -0.000003290 5 6 -0.000004876 -0.000000367 0.000001439 6 6 0.000001077 0.000000119 0.000003204 7 6 -0.000001253 0.000001650 -0.000001584 8 1 -0.000000319 -0.000000221 0.000000682 9 1 0.000000208 0.000000458 -0.000000277 10 1 0.000001058 0.000000584 0.000000439 11 35 -0.000000933 0.000000017 -0.000000014 12 7 0.000000727 -0.000010775 -0.000003035 13 6 -0.000003121 0.000013780 -0.000002746 14 6 0.000007071 -0.000007168 -0.000001983 15 1 0.000000078 -0.000000280 0.000000071 16 1 0.000000094 0.000001240 0.000000002 17 1 -0.000002948 0.000002146 -0.000001191 18 8 -0.000000169 -0.000004318 0.000002058 19 1 0.000000446 0.000000272 -0.000001340 20 1 0.000000225 0.000000296 0.000000762 21 1 0.000000108 0.000000138 -0.000000433 22 1 0.000000007 0.000001149 0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013780 RMS 0.000003366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006937 RMS 0.000001856 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -8.98D-09 DEPred=-1.92D-08 R= 4.67D-01 Trust test= 4.67D-01 RLast= 9.38D-03 DXMaxT set to 4.89D-01 ITU= 0 0 0 0 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00016 0.00169 0.00604 0.01171 0.01689 Eigenvalues --- 0.01970 0.02049 0.02182 0.02200 0.02222 Eigenvalues --- 0.02236 0.02241 0.02257 0.03133 0.04603 Eigenvalues --- 0.06904 0.07240 0.07266 0.07619 0.15531 Eigenvalues --- 0.15755 0.15970 0.15995 0.16000 0.16007 Eigenvalues --- 0.16018 0.16113 0.16332 0.16590 0.17505 Eigenvalues --- 0.21879 0.22143 0.23571 0.24650 0.24864 Eigenvalues --- 0.24989 0.25151 0.26867 0.30688 0.31942 Eigenvalues --- 0.34371 0.34492 0.34583 0.34785 0.34831 Eigenvalues --- 0.35300 0.35589 0.35653 0.35851 0.36946 Eigenvalues --- 0.40996 0.43423 0.45626 0.46176 0.46921 Eigenvalues --- 0.47696 0.48720 0.49565 0.55732 0.88878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.86506607D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99288 0.08250 -0.10620 0.03082 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84212 0.00000 -0.00000 0.00000 0.00000 2.84212 R2 2.06052 -0.00000 0.00000 -0.00000 -0.00000 2.06052 R3 2.06244 0.00000 0.00000 0.00000 0.00000 2.06245 R4 2.06461 -0.00000 -0.00000 -0.00000 -0.00000 2.06460 R5 2.65911 -0.00000 0.00000 -0.00001 -0.00001 2.65910 R6 2.63593 0.00000 -0.00000 0.00000 -0.00000 2.63593 R7 2.64388 -0.00000 -0.00000 -0.00001 -0.00001 2.64387 R8 2.67710 0.00001 0.00001 0.00001 0.00002 2.67712 R9 2.61689 0.00000 0.00000 0.00001 0.00001 2.61690 R10 3.63800 -0.00000 0.00001 -0.00001 -0.00000 3.63800 R11 2.62325 0.00000 -0.00000 0.00000 -0.00000 2.62325 R12 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R13 2.62246 0.00000 0.00000 0.00000 0.00000 2.62247 R14 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R15 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R16 2.61097 0.00001 -0.00000 0.00001 0.00001 2.61098 R17 1.90777 -0.00000 0.00000 -0.00000 -0.00000 1.90777 R18 2.86561 0.00001 -0.00001 0.00002 0.00001 2.86562 R19 2.29529 -0.00000 0.00000 -0.00001 -0.00001 2.29529 R20 2.06432 -0.00000 0.00001 -0.00000 0.00000 2.06432 R21 2.05820 0.00000 -0.00000 0.00000 -0.00000 2.05820 R22 2.06161 -0.00000 0.00000 -0.00001 -0.00000 2.06161 A1 1.92628 -0.00000 0.00000 0.00000 0.00000 1.92629 A2 1.93536 0.00000 -0.00001 0.00000 -0.00001 1.93535 A3 1.93860 -0.00000 0.00001 -0.00001 0.00000 1.93861 A4 1.90169 0.00000 -0.00000 0.00000 0.00000 1.90169 A5 1.89110 0.00000 0.00000 0.00001 0.00001 1.89110 A6 1.86917 -0.00000 0.00000 -0.00000 -0.00000 1.86917 A7 2.12233 -0.00000 0.00000 -0.00001 -0.00001 2.12232 A8 2.09436 0.00000 -0.00000 0.00001 0.00001 2.09437 A9 2.06623 0.00000 -0.00000 0.00000 -0.00000 2.06623 A10 2.07520 0.00000 -0.00000 0.00001 0.00001 2.07521 A11 2.11424 -0.00001 -0.00001 -0.00001 -0.00002 2.11422 A12 2.09276 0.00000 0.00001 0.00000 0.00001 2.09278 A13 2.13209 -0.00000 0.00000 -0.00001 -0.00001 2.13208 A14 2.09271 0.00000 0.00000 0.00001 0.00001 2.09272 A15 2.05835 -0.00000 -0.00000 0.00000 -0.00000 2.05835 A16 2.07183 0.00000 -0.00000 0.00000 0.00000 2.07183 A17 2.09799 -0.00000 0.00000 -0.00001 -0.00000 2.09799 A18 2.11332 0.00000 -0.00000 0.00000 0.00000 2.11333 A19 2.09397 0.00000 0.00000 0.00000 0.00000 2.09398 A20 2.08914 0.00000 -0.00000 0.00000 0.00000 2.08914 A21 2.09999 -0.00000 0.00000 -0.00001 -0.00000 2.09998 A22 2.12630 -0.00000 0.00000 -0.00001 -0.00000 2.12630 A23 2.07001 0.00000 0.00000 0.00000 0.00001 2.07001 A24 2.08670 0.00000 -0.00000 0.00000 -0.00000 2.08670 A25 2.17408 -0.00000 -0.00002 -0.00002 -0.00004 2.17404 A26 2.01343 0.00000 -0.00001 0.00001 0.00000 2.01343 A27 2.01974 0.00000 0.00000 -0.00001 -0.00000 2.01973 A28 2.00106 -0.00000 0.00001 -0.00001 -0.00000 2.00105 A29 2.14900 -0.00000 0.00000 -0.00001 -0.00001 2.14899 A30 2.13263 0.00000 -0.00001 0.00003 0.00001 2.13264 A31 1.89675 0.00000 -0.00001 0.00002 0.00001 1.89676 A32 1.89420 -0.00000 0.00000 -0.00001 -0.00000 1.89420 A33 1.98321 -0.00000 0.00002 -0.00003 -0.00001 1.98320 A34 1.88072 0.00000 -0.00001 0.00001 0.00000 1.88072 A35 1.89355 0.00000 -0.00002 0.00001 -0.00001 1.89354 A36 1.91278 0.00000 0.00001 -0.00000 0.00001 1.91279 D1 2.84401 -0.00000 -0.00010 0.00000 -0.00010 2.84391 D2 -0.27216 -0.00000 -0.00011 -0.00001 -0.00012 -0.27229 D3 -1.33015 0.00000 -0.00011 0.00001 -0.00010 -1.33025 D4 1.83686 0.00000 -0.00012 -0.00000 -0.00013 1.83673 D5 0.74616 -0.00000 -0.00011 0.00000 -0.00011 0.74605 D6 -2.37001 -0.00000 -0.00012 -0.00001 -0.00013 -2.37015 D7 -3.07625 -0.00000 -0.00002 -0.00002 -0.00004 -3.07629 D8 0.01763 0.00000 -0.00002 -0.00000 -0.00002 0.01761 D9 0.04032 -0.00000 -0.00001 -0.00001 -0.00001 0.04030 D10 3.13420 0.00000 -0.00001 0.00001 0.00000 3.13420 D11 3.09068 0.00000 0.00002 0.00001 0.00003 3.09071 D12 -0.03071 0.00000 0.00002 0.00002 0.00004 -0.03067 D13 -0.02630 0.00000 0.00001 0.00000 0.00001 -0.02629 D14 3.13550 0.00000 0.00001 0.00001 0.00001 3.13551 D15 -0.02369 0.00000 -0.00000 0.00001 0.00001 -0.02368 D16 3.10799 0.00000 0.00000 0.00001 0.00001 3.10800 D17 -3.11817 0.00000 -0.00000 -0.00001 -0.00001 -3.11818 D18 0.01350 0.00000 0.00000 -0.00001 -0.00001 0.01350 D19 1.11837 0.00000 0.00004 0.00007 0.00011 1.11848 D20 -2.45115 -0.00000 -0.00005 0.00005 -0.00000 -2.45115 D21 -2.07141 0.00000 0.00004 0.00009 0.00013 -2.07128 D22 0.64226 0.00000 -0.00005 0.00007 0.00001 0.64227 D23 -0.00865 -0.00000 0.00001 -0.00001 0.00000 -0.00864 D24 -3.14120 0.00000 0.00000 0.00000 0.00001 -3.14119 D25 -3.14051 -0.00000 0.00000 -0.00000 0.00000 -3.14051 D26 0.01013 0.00000 0.00000 0.00000 0.00001 0.01013 D27 0.02354 -0.00000 -0.00000 -0.00000 -0.00001 0.02354 D28 -3.13188 -0.00000 -0.00001 0.00000 -0.00000 -3.13189 D29 -3.12717 -0.00000 -0.00000 -0.00001 -0.00001 -3.12718 D30 0.00059 -0.00000 -0.00000 -0.00001 -0.00001 0.00058 D31 -0.00606 0.00000 -0.00000 0.00001 0.00000 -0.00606 D32 3.11514 -0.00000 -0.00000 -0.00000 -0.00000 3.11514 D33 -3.13373 -0.00000 -0.00000 0.00000 0.00000 -3.13373 D34 -0.01253 -0.00000 -0.00000 -0.00001 -0.00001 -0.01253 D35 3.03444 -0.00000 0.00002 -0.00007 -0.00005 3.03439 D36 -0.14036 -0.00000 -0.00003 -0.00005 -0.00008 -0.14043 D37 0.32215 0.00000 0.00011 -0.00006 0.00006 0.32221 D38 -2.85265 0.00000 0.00006 -0.00003 0.00003 -2.85262 D39 1.81487 -0.00000 -0.00023 0.00000 -0.00023 1.81465 D40 -2.42758 0.00000 -0.00024 0.00002 -0.00022 -2.42780 D41 -0.29499 -0.00000 -0.00021 -0.00001 -0.00022 -0.29520 D42 -1.29386 -0.00000 -0.00018 -0.00002 -0.00020 -1.29406 D43 0.74687 0.00000 -0.00019 -0.00000 -0.00019 0.74668 D44 2.87947 -0.00000 -0.00016 -0.00003 -0.00019 2.87927 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000217 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-1.034245D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.504 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4071 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3949 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3991 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4167 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3848 -DE/DX = 0.0 ! ! R10 R(4,11) 1.9251 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3882 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0812 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3877 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0831 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0837 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3817 -DE/DX = 0.0 ! ! R17 R(12,19) 1.0095 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5164 -DE/DX = 0.0 ! ! R19 R(13,18) 1.2146 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0924 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0892 -DE/DX = 0.0 ! ! R22 R(14,17) 1.091 -DE/DX = 0.0 ! ! A1 A(2,1,20) 110.368 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.8881 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.0738 -DE/DX = 0.0 ! ! A4 A(20,1,21) 108.9588 -DE/DX = 0.0 ! ! A5 A(20,1,22) 108.352 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.0957 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.9981 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.3861 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.9 -DE/DX = 0.0 ! ! A11 A(2,3,12) 121.1371 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.9065 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.1597 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.9035 -DE/DX = 0.0 ! ! A15 A(5,4,11) 117.9345 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.7072 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2062 -DE/DX = 0.0 ! ! A18 A(6,5,10) 121.0845 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9758 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.699 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.3204 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.8282 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.6028 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.559 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.5654 -DE/DX = 0.0 ! ! A26 A(3,12,19) 115.3613 -DE/DX = 0.0 ! ! A27 A(13,12,19) 115.7224 -DE/DX = 0.0 ! ! A28 A(12,13,14) 114.6523 -DE/DX = 0.0 ! ! A29 A(12,13,18) 123.1286 -DE/DX = 0.0 ! ! A30 A(14,13,18) 122.1907 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.676 -DE/DX = 0.0 ! ! A32 A(13,14,16) 108.5298 -DE/DX = 0.0 ! ! A33 A(13,14,17) 113.6296 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.7571 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.4924 -DE/DX = 0.0 ! ! A36 A(16,14,17) 109.5945 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 162.9497 -DE/DX = 0.0 ! ! D2 D(20,1,2,7) -15.5939 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -76.212 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 105.2444 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 42.7518 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -135.7918 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -176.2564 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 1.01 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 2.3099 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 179.5763 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 177.0832 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.7593 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -1.5068 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.6507 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.3574 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 178.0745 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -178.6582 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) 0.7737 -DE/DX = 0.0 ! ! D19 D(2,3,12,13) 64.0777 -DE/DX = 0.0 ! ! D20 D(2,3,12,19) -140.4404 -DE/DX = 0.0 ! ! D21 D(4,3,12,13) -118.6831 -DE/DX = 0.0 ! ! D22 D(4,3,12,19) 36.7988 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.4953 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) -179.9773 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -179.9379 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) 0.5801 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 1.349 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.4436 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -179.1738 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) 0.0336 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.347 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 178.4846 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) -179.5495 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.7178 -DE/DX = 0.0 ! ! D35 D(3,12,13,14) 173.8609 -DE/DX = 0.0 ! ! D36 D(3,12,13,18) -8.0418 -DE/DX = 0.0 ! ! D37 D(19,12,13,14) 18.4578 -DE/DX = 0.0 ! ! D38 D(19,12,13,18) -163.4448 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 103.9845 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -139.0901 -DE/DX = 0.0 ! ! D41 D(12,13,14,17) -16.9016 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) -74.1327 -DE/DX = 0.0 ! ! D43 D(18,13,14,16) 42.7927 -DE/DX = 0.0 ! ! D44 D(18,13,14,17) 164.9812 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027858 0.052337 -0.001277 2 6 0 -0.006482 0.027427 1.502351 3 6 0 1.202133 -0.008452 2.222078 4 6 0 1.155842 -0.110234 3.616685 5 6 0 -0.040171 -0.149095 4.313617 6 6 0 -1.229503 -0.074167 3.601664 7 6 0 -1.204447 0.009029 2.216639 8 1 0 -2.137280 0.042337 1.666113 9 1 0 -2.174081 -0.094007 4.131237 10 1 0 -0.039087 -0.227797 5.391900 11 35 0 2.791680 -0.217571 4.625993 12 7 0 2.452155 -0.001205 1.555504 13 6 0 2.921066 1.041892 0.780216 14 6 0 4.346687 0.875218 0.290998 15 1 0 4.323772 0.595231 -0.764653 16 1 0 4.853919 1.835895 0.368924 17 1 0 4.910887 0.118191 0.837607 18 8 0 2.241759 2.002687 0.479040 19 1 0 3.158193 -0.602792 1.953988 20 1 0 -1.016227 -0.221703 -0.371361 21 1 0 0.229344 1.043942 -0.377730 22 1 0 0.701102 -0.647750 -0.416177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503986 0.000000 3 C 2.541630 1.407140 0.000000 4 C 3.810147 2.416682 1.399082 0.000000 5 C 4.319610 2.817004 2.436726 1.384801 0.000000 6 C 3.800149 2.431711 2.796503 2.385665 1.388164 7 C 2.511053 1.394872 2.406650 2.746874 2.403717 8 H 2.688856 2.137134 3.385758 3.830491 3.382867 9 H 4.658901 3.409439 3.879566 3.369483 2.142398 10 H 5.400459 3.898050 3.411233 2.143144 1.081152 11 Br 5.425336 4.200818 2.889498 1.925147 2.849851 12 N 2.928634 2.459377 1.416661 2.437371 3.720315 13 C 3.207196 3.181376 2.477280 3.533973 4.761544 14 C 4.460853 4.597413 3.794492 4.713046 6.039471 15 H 4.451310 4.920651 4.362296 5.452484 6.736976 16 H 5.210554 5.308362 4.491251 5.292555 6.591882 17 H 5.009917 4.962927 3.960765 4.677159 6.055334 18 O 3.030798 3.162817 2.857217 3.935539 4.953924 19 H 3.795152 3.258269 2.061863 2.648883 4.000403 20 H 1.090382 2.143000 3.419434 4.542557 4.786124 21 H 1.091398 2.150261 2.968645 4.259797 4.848165 22 H 1.092542 2.153437 2.760458 4.093860 4.813429 6 7 8 9 10 6 C 0.000000 7 C 1.387747 0.000000 8 H 2.141026 1.083682 0.000000 9 H 1.083083 2.148602 2.469167 0.000000 10 H 2.155374 3.390639 4.284493 2.483017 0.000000 11 Br 4.152075 4.671763 5.755267 4.991877 2.932569 12 N 4.212683 3.715904 4.590974 5.295760 4.579908 13 C 5.141340 4.488873 5.231710 6.203236 5.625143 14 C 6.554063 5.939148 6.680304 7.629368 6.816954 15 H 7.095892 6.308165 6.925280 8.164979 7.590458 16 H 7.148914 6.592063 7.333240 8.201970 7.309625 17 H 6.736572 6.269846 7.097101 7.815997 6.735246 18 O 5.110164 4.343992 4.942479 6.101993 5.857774 19 H 4.716583 4.413155 5.342387 5.782077 4.709825 20 H 3.981480 2.605074 2.340465 4.650842 5.845513 21 H 4.383375 3.139674 3.283506 5.234707 5.914220 22 H 4.494361 3.315750 3.587278 5.408539 5.870094 11 12 13 14 15 11 Br 0.000000 12 N 3.096772 0.000000 13 C 4.048825 1.381665 0.000000 14 C 4.733331 2.440563 1.516414 0.000000 15 H 5.662774 3.040035 2.133942 1.092390 0.000000 16 H 5.156762 3.248289 2.129677 1.089154 1.762186 17 H 4.353808 2.564176 2.194517 1.090959 1.771865 18 O 4.735946 2.284431 1.214617 2.395260 2.804011 19 H 2.724396 1.009548 2.034442 2.522414 3.191370 20 H 6.282812 3.973802 4.292445 5.513874 5.416424 21 H 5.761443 3.125798 2.930224 4.174707 4.137075 22 H 5.475313 2.715093 3.035537 4.013704 3.845799 16 17 18 19 20 16 H 0.000000 17 H 1.781408 0.000000 18 O 2.619794 3.286965 0.000000 19 H 3.366766 2.199560 3.131109 0.000000 20 H 6.264212 6.058698 4.035539 4.793565 0.000000 21 H 4.750934 4.924521 2.388109 4.089841 1.775766 22 H 4.902118 4.458804 3.193721 3.414235 1.769956 21 22 21 H 0.000000 22 H 1.756660 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 2.480032 1.822749 -0.557307 2 6 0 1.014815 1.723386 -0.232901 3 6 0 0.342898 0.487041 -0.228032 4 6 0 -1.036709 0.468172 0.003824 5 6 0 -1.757662 1.623329 0.255841 6 6 0 -1.083453 2.836332 0.288482 7 6 0 0.281814 2.877584 0.043151 8 1 0 0.796919 3.831012 0.045982 9 1 0 -1.630025 3.748715 0.493144 10 1 0 -2.823269 1.572089 0.431185 11 35 0 -1.994247 -1.201423 -0.038193 12 7 0 1.028448 -0.720377 -0.509259 13 6 0 2.042718 -1.245337 0.268347 14 6 0 2.519900 -2.620041 -0.158267 15 1 0 3.477690 -2.513784 -0.672721 16 1 0 2.687299 -3.220841 0.734635 17 1 0 1.825886 -3.137199 -0.822409 18 8 0 2.543463 -0.646532 1.198928 19 1 0 0.519333 -1.385542 -1.072770 20 1 0 2.745305 2.851301 -0.803568 21 1 0 3.088625 1.491810 0.286046 22 1 0 2.737937 1.187838 -1.408201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7877549 0.6208812 0.3676948 ********************************************************************** 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 -- -482.82972 -62.48391 -56.30373 -56.29990 -56.29978 Alpha occ. eigenvalues -- -19.09931 -14.35755 -10.28615 -10.24137 -10.23454 Alpha occ. eigenvalues -- -10.19978 -10.19123 -10.18780 -10.18400 -10.18349 Alpha occ. eigenvalues -- -10.16677 -8.70224 -6.53314 -6.52094 -6.52056 Alpha occ. eigenvalues -- -2.64355 -2.64003 -2.63975 -2.63003 -2.63000 Alpha occ. eigenvalues -- -1.05405 -0.95476 -0.87837 -0.82273 -0.78565 Alpha occ. eigenvalues -- -0.75919 -0.73096 -0.69981 -0.63403 -0.61265 Alpha occ. eigenvalues -- -0.58132 -0.54993 -0.50516 -0.49119 -0.48386 Alpha occ. eigenvalues -- -0.45798 -0.44338 -0.43096 -0.42605 -0.41886 Alpha occ. eigenvalues -- -0.41324 -0.40253 -0.39409 -0.37858 -0.36698 Alpha occ. eigenvalues -- -0.36122 -0.32338 -0.31206 -0.29824 -0.27074 Alpha occ. eigenvalues -- -0.25555 -0.24868 Alpha virt. eigenvalues -- -0.03418 -0.02786 -0.02570 -0.00881 0.00655 Alpha virt. eigenvalues -- 0.00888 0.01536 0.02464 0.03273 0.03780 Alpha virt. eigenvalues -- 0.04464 0.04870 0.05629 0.05834 0.05979 Alpha virt. eigenvalues -- 0.07173 0.07825 0.08063 0.08213 0.08777 Alpha virt. eigenvalues -- 0.09268 0.09693 0.10851 0.11962 0.12055 Alpha virt. eigenvalues -- 0.12126 0.12943 0.13414 0.13961 0.14982 Alpha virt. eigenvalues -- 0.15647 0.15980 0.16245 0.16422 0.16835 Alpha virt. eigenvalues -- 0.17655 0.18139 0.18658 0.19298 0.19485 Alpha virt. eigenvalues -- 0.20008 0.20341 0.20906 0.21451 0.21680 Alpha virt. eigenvalues -- 0.22522 0.23045 0.23154 0.23464 0.23658 Alpha virt. eigenvalues -- 0.24199 0.24627 0.25189 0.26070 0.26955 Alpha virt. eigenvalues -- 0.27234 0.27748 0.28868 0.30471 0.30650 Alpha virt. eigenvalues -- 0.30967 0.31865 0.32535 0.33034 0.33356 Alpha virt. eigenvalues -- 0.34357 0.34581 0.35284 0.36806 0.37306 Alpha virt. eigenvalues -- 0.38167 0.39263 0.40244 0.41738 0.42820 Alpha virt. eigenvalues -- 0.43919 0.44741 0.45275 0.45765 0.47109 Alpha virt. eigenvalues -- 0.48402 0.50147 0.50752 0.51829 0.52306 Alpha virt. eigenvalues -- 0.52668 0.52750 0.53774 0.55089 0.56355 Alpha virt. eigenvalues -- 0.56956 0.57772 0.59200 0.59452 0.60530 Alpha virt. eigenvalues -- 0.61022 0.61645 0.61850 0.62410 0.62913 Alpha virt. eigenvalues -- 0.64120 0.64729 0.65581 0.65657 0.66843 Alpha virt. eigenvalues -- 0.67686 0.68601 0.69586 0.70257 0.70729 Alpha virt. eigenvalues -- 0.71197 0.72300 0.73984 0.74490 0.76547 Alpha virt. eigenvalues -- 0.76814 0.77716 0.78704 0.79343 0.80017 Alpha virt. eigenvalues -- 0.80318 0.80808 0.82713 0.83485 0.84111 Alpha virt. eigenvalues -- 0.84617 0.86246 0.87198 0.88351 0.89543 Alpha virt. eigenvalues -- 0.91014 0.93179 0.94611 0.95759 0.98432 Alpha virt. eigenvalues -- 0.99357 1.01159 1.02832 1.04781 1.06094 Alpha virt. eigenvalues -- 1.06935 1.08339 1.09348 1.11860 1.13028 Alpha virt. eigenvalues -- 1.14725 1.15960 1.16874 1.18657 1.19538 Alpha virt. eigenvalues -- 1.19957 1.20376 1.22556 1.23866 1.24991 Alpha virt. eigenvalues -- 1.26498 1.27122 1.29035 1.29706 1.30225 Alpha virt. eigenvalues -- 1.31001 1.32416 1.33435 1.34657 1.37101 Alpha virt. eigenvalues -- 1.38634 1.40914 1.41829 1.43088 1.45364 Alpha virt. eigenvalues -- 1.48039 1.50666 1.52053 1.54485 1.56054 Alpha virt. eigenvalues -- 1.56704 1.57470 1.59682 1.61993 1.67149 Alpha virt. eigenvalues -- 1.68361 1.70782 1.71779 1.74478 1.76528 Alpha virt. eigenvalues -- 1.77279 1.79318 1.80751 1.83301 1.84407 Alpha virt. eigenvalues -- 1.85228 1.87507 1.88252 1.90631 1.91156 Alpha virt. eigenvalues -- 1.92888 1.95933 1.96846 1.97699 2.00654 Alpha virt. eigenvalues -- 2.02754 2.04604 2.05554 2.07756 2.10597 Alpha virt. eigenvalues -- 2.14956 2.17928 2.22650 2.23686 2.25034 Alpha virt. eigenvalues -- 2.25192 2.25746 2.28388 2.29975 2.32826 Alpha virt. eigenvalues -- 2.34221 2.34970 2.36622 2.37925 2.38874 Alpha virt. eigenvalues -- 2.45444 2.48873 2.52570 2.54569 2.57737 Alpha virt. eigenvalues -- 2.62729 2.65245 2.66094 2.67426 2.68699 Alpha virt. eigenvalues -- 2.69963 2.71015 2.75464 2.76340 2.78088 Alpha virt. eigenvalues -- 2.78412 2.82033 2.82389 2.85289 2.86544 Alpha virt. eigenvalues -- 2.89781 2.93909 2.95772 2.97602 3.00941 Alpha virt. eigenvalues -- 3.06434 3.08101 3.11695 3.12340 3.13297 Alpha virt. eigenvalues -- 3.16244 3.18284 3.19550 3.20733 3.22893 Alpha virt. eigenvalues -- 3.25018 3.27056 3.27915 3.29046 3.30502 Alpha virt. eigenvalues -- 3.31991 3.34916 3.38692 3.39678 3.40604 Alpha virt. eigenvalues -- 3.40989 3.42706 3.45958 3.47175 3.47282 Alpha virt. eigenvalues -- 3.49603 3.50643 3.53039 3.54299 3.55120 Alpha virt. eigenvalues -- 3.56739 3.58309 3.58430 3.60450 3.61668 Alpha virt. eigenvalues -- 3.63487 3.64996 3.65379 3.67417 3.68789 Alpha virt. eigenvalues -- 3.70740 3.73344 3.77530 3.80088 3.82168 Alpha virt. eigenvalues -- 3.84459 3.87784 3.91436 3.93026 3.94575 Alpha virt. eigenvalues -- 3.96664 4.02360 4.06693 4.09302 4.18409 Alpha virt. eigenvalues -- 4.19917 4.22636 4.25674 4.29910 4.34027 Alpha virt. eigenvalues -- 4.37028 4.40880 4.52884 4.62690 4.72563 Alpha virt. eigenvalues -- 4.84895 5.03730 5.04429 5.09833 5.11878 Alpha virt. eigenvalues -- 5.17178 5.26137 5.30985 5.37827 5.42982 Alpha virt. eigenvalues -- 5.59813 6.10208 6.21484 6.25328 6.27330 Alpha virt. eigenvalues -- 6.42143 6.45019 6.86435 6.88089 6.97898 Alpha virt. eigenvalues -- 7.08834 7.24838 7.29761 7.57389 7.71463 Alpha virt. eigenvalues -- 7.89526 23.59576 23.94308 23.97081 24.01197 Alpha virt. eigenvalues -- 24.05474 24.09022 24.10954 24.13023 24.24407 Alpha virt. eigenvalues -- 35.69853 48.11848 50.05356 289.78094 289.92251 Alpha virt. eigenvalues -- 290.120731020.96052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.183064 -0.327567 -0.086862 -0.114166 0.067747 -0.075816 2 C -0.327567 9.073579 -0.059113 -2.696589 -1.149173 0.075643 3 C -0.086862 -0.059113 10.509885 -0.027066 -1.683509 0.154261 4 C -0.114166 -2.696589 -0.027066 8.498465 0.942149 -0.438590 5 C 0.067747 -1.149173 -1.683509 0.942149 7.669944 0.385228 6 C -0.075816 0.075643 0.154261 -0.438590 0.385228 5.678791 7 C -0.181524 0.126559 -2.085010 0.021727 -0.375983 0.130730 8 H 0.011970 -0.072484 0.019851 0.006382 0.026092 -0.019700 9 H 0.002206 0.004815 0.003945 0.012551 -0.042283 0.391026 10 H 0.000422 0.004309 -0.027969 -0.087213 0.452707 -0.039729 11 Br -0.000619 0.077843 0.072520 -0.323138 0.143577 0.065246 12 N 0.038493 -0.056327 -0.168898 0.051882 0.024850 -0.067448 13 C -0.104790 0.278238 -0.175578 -0.195999 -0.068128 0.004276 14 C -0.033110 0.168400 -0.123744 -0.124508 -0.017262 0.001964 15 H -0.000019 0.006237 -0.012640 -0.002111 -0.000400 0.000041 16 H -0.001297 0.002387 -0.005131 -0.001756 0.000016 0.000134 17 H 0.001556 -0.012341 0.009474 0.017492 0.001288 -0.000070 18 O -0.087584 0.241414 -0.117664 -0.110387 -0.014287 0.014292 19 H 0.004476 0.090565 0.086311 -0.145303 -0.039035 0.005687 20 H 0.375069 -0.043813 0.055928 0.001043 -0.003356 0.018439 21 H 0.407735 0.004367 -0.086330 -0.008339 0.003550 -0.002633 22 H 0.406790 -0.084863 0.061669 0.018349 0.002533 -0.007457 7 8 9 10 11 12 1 C -0.181524 0.011970 0.002206 0.000422 -0.000619 0.038493 2 C 0.126559 -0.072484 0.004815 0.004309 0.077843 -0.056327 3 C -2.085010 0.019851 0.003945 -0.027969 0.072520 -0.168898 4 C 0.021727 0.006382 0.012551 -0.087213 -0.323138 0.051882 5 C -0.375983 0.026092 -0.042283 0.452707 0.143577 0.024850 6 C 0.130730 -0.019700 0.391026 -0.039729 0.065246 -0.067448 7 C 7.892811 0.357099 -0.035067 0.033945 0.030940 0.082346 8 H 0.357099 0.589179 -0.005872 -0.000429 -0.000023 -0.000989 9 H -0.035067 -0.005872 0.584360 -0.005487 -0.000089 0.000384 10 H 0.033945 -0.000429 -0.005487 0.560687 -0.007018 0.000427 11 Br 0.030940 -0.000023 -0.000089 -0.007018 35.000950 -0.032044 12 N 0.082346 -0.000989 0.000384 0.000427 -0.032044 6.906439 13 C 0.127548 -0.000237 0.000123 0.000342 0.002460 0.349759 14 C 0.030192 0.000064 0.000006 -0.000025 0.006823 -0.126951 15 H 0.000764 0.000000 -0.000000 -0.000000 -0.000015 -0.002023 16 H -0.000508 -0.000000 -0.000000 0.000000 -0.000708 0.002358 17 H 0.000143 -0.000000 0.000000 -0.000000 0.001367 0.013074 18 O 0.016634 -0.000036 -0.000000 -0.000005 -0.004914 -0.086831 19 H -0.008802 0.000025 -0.000001 -0.000089 0.030930 0.318290 20 H -0.046271 0.004435 -0.000073 -0.000002 0.000136 -0.004023 21 H 0.047187 0.000595 0.000010 -0.000001 -0.000127 -0.003252 22 H -0.036391 0.000021 0.000020 -0.000002 0.000168 0.013680 13 14 15 16 17 18 1 C -0.104790 -0.033110 -0.000019 -0.001297 0.001556 -0.087584 2 C 0.278238 0.168400 0.006237 0.002387 -0.012341 0.241414 3 C -0.175578 -0.123744 -0.012640 -0.005131 0.009474 -0.117664 4 C -0.195999 -0.124508 -0.002111 -0.001756 0.017492 -0.110387 5 C -0.068128 -0.017262 -0.000400 0.000016 0.001288 -0.014287 6 C 0.004276 0.001964 0.000041 0.000134 -0.000070 0.014292 7 C 0.127548 0.030192 0.000764 -0.000508 0.000143 0.016634 8 H -0.000237 0.000064 0.000000 -0.000000 -0.000000 -0.000036 9 H 0.000123 0.000006 -0.000000 -0.000000 0.000000 -0.000000 10 H 0.000342 -0.000025 -0.000000 0.000000 -0.000000 -0.000005 11 Br 0.002460 0.006823 -0.000015 -0.000708 0.001367 -0.004914 12 N 0.349759 -0.126951 -0.002023 0.002358 0.013074 -0.086831 13 C 5.073381 0.003967 -0.026091 -0.052314 -0.078014 0.440595 14 C 0.003967 5.476101 0.406193 0.437435 0.406312 0.004209 15 H -0.026091 0.406193 0.534660 -0.022788 -0.029120 -0.000926 16 H -0.052314 0.437435 -0.022788 0.515073 -0.027217 -0.000541 17 H -0.078014 0.406312 -0.029120 -0.027217 0.571867 0.004971 18 O 0.440595 0.004209 -0.000926 -0.000541 0.004971 8.166746 19 H -0.023368 0.008774 -0.000413 -0.000576 0.004836 0.004161 20 H 0.003444 -0.000412 -0.000008 0.000001 -0.000002 0.002003 21 H 0.010660 0.000836 0.000067 -0.000018 -0.000004 -0.006847 22 H -0.009028 -0.000864 -0.000153 0.000004 0.000007 -0.001240 19 20 21 22 1 C 0.004476 0.375069 0.407735 0.406790 2 C 0.090565 -0.043813 0.004367 -0.084863 3 C 0.086311 0.055928 -0.086330 0.061669 4 C -0.145303 0.001043 -0.008339 0.018349 5 C -0.039035 -0.003356 0.003550 0.002533 6 C 0.005687 0.018439 -0.002633 -0.007457 7 C -0.008802 -0.046271 0.047187 -0.036391 8 H 0.000025 0.004435 0.000595 0.000021 9 H -0.000001 -0.000073 0.000010 0.000020 10 H -0.000089 -0.000002 -0.000001 -0.000002 11 Br 0.030930 0.000136 -0.000127 0.000168 12 N 0.318290 -0.004023 -0.003252 0.013680 13 C -0.023368 0.003444 0.010660 -0.009028 14 C 0.008774 -0.000412 0.000836 -0.000864 15 H -0.000413 -0.000008 0.000067 -0.000153 16 H -0.000576 0.000001 -0.000018 0.000004 17 H 0.004836 -0.000002 -0.000004 0.000007 18 O 0.004161 0.002003 -0.006847 -0.001240 19 H 0.452419 0.000046 -0.000107 0.000278 20 H 0.000046 0.570194 -0.023629 -0.024327 21 H -0.000107 -0.023629 0.508350 -0.034369 22 H 0.000278 -0.024327 -0.034369 0.566746 Mulliken charges: 1 1 C -0.486175 2 C 0.347916 3 C -0.314332 4 C 0.705123 5 C -0.326268 6 C -0.274313 7 C -0.129071 8 H 0.084057 9 H 0.089427 10 H 0.115132 11 Br -0.064265 12 N -0.253198 13 C 0.438755 14 C -0.524400 15 H 0.148745 16 H 0.155448 17 H 0.114383 18 O -0.463763 19 H 0.210895 20 H 0.115178 21 H 0.182299 22 H 0.128430 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060268 2 C 0.347916 3 C -0.314332 4 C 0.705123 5 C -0.211136 6 C -0.184886 7 C -0.045014 11 Br -0.064265 12 N -0.042303 13 C 0.438755 14 C -0.105825 18 O -0.463763 Electronic spatial extent (au): = 2873.8697 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5324 Y= -0.0105 Z= -2.3749 Tot= 2.4338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.2413 YY= -71.9978 ZZ= -88.9161 XY= -3.3284 XZ= -7.2759 YZ= 2.9248 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1896 YY= 10.0539 ZZ= -6.8644 XY= -3.3284 XZ= -7.2759 YZ= 2.9248 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -65.8026 YYY= -37.5356 ZZZ= -4.1879 XYY= -8.5675 XXY= -11.9575 XXZ= -13.3535 XZZ= -23.2520 YZZ= -20.6808 YYZ= 2.2744 XYZ= 0.2007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1772.1158 YYYY= -1516.2944 ZZZZ= -210.9711 XXXY= 47.9472 XXXZ= -47.8845 YYYX= 48.9029 YYYZ= 11.0551 ZZZX= 0.3070 ZZZY= 2.3712 XXYY= -510.0397 XXZZ= -355.6046 YYZZ= -321.1154 XXYZ= 14.8672 YYXZ= -4.5661 ZZXY= 27.0511 N-N= 9.707738636728D+02 E-N=-9.209837189618D+03 KE= 3.048454858116D+03 B after Tr= 0.050618 -0.036171 0.023077 Rot= 0.999932 0.007706 0.004056 -0.007772 Ang= 1.34 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=1.50398614 B2=1.40714042 B3=1.39908182 B4=1.38480078 B5=1.38816449 B6=1.38774735 B7=1.08368182 B8=1.08308332 B9=1.0811517 B10=1.92514704 B11=1.41666054 B12=1.38166524 B13=1.51641383 B14=1.09238967 B15=1.08915411 B16=1.0909594 B17=1.21461662 B18=1.00954766 B19=1.09038237 B20=1.09139821 B21=1.09254194 A1=121.6003086 A2=118.89998399 A3=122.15965827 A4=118.70724674 A5=119.9758158 A6=119.55898721 A7=119.69903051 A8=121.08449035 A9=117.93450251 A10=119.90654672 A11=124.56539328 A12=114.65226384 A13=108.67595455 A14=108.52981155 A15=113.62964849 A16=122.19073034 A17=115.36125882 A18=110.3679911 A19=110.88809073 A20=111.07380218 D1=-176.25637403 D2=-1.35735556 D3=-0.49534633 D4=1.34896883 D5=178.48463633 D6=-179.44358256 D7=-179.1738008 D8=-179.9379228 D9=-178.65817618 D10=-118.68310114 D11=173.86085921 D12=103.9845239 D13=-139.09007168 D14=-16.90155517 D15=-74.13267344 D16=36.79878551 D17=162.94966128 D18=-76.21204375 D19=42.75179433 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C9H10Br1N1O1\ANZOVINO\2 1-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H10ONBr 6-bromo-2-met hylacetanilide\\0,1\C,-0.0278584504,0.0523371502,-0.0012766456\C,-0.00 64818024,0.0274269324,1.5023512391\C,1.2021331009,-0.0084519639,2.2220 781862\C,1.155842091,-0.110233789,3.6166847809\C,-0.0401714809,-0.1490 950498,4.3136170173\C,-1.2295030076,-0.0741673984,3.6016640649\C,-1.20 44472664,0.0090290112,2.2166394222\H,-2.1372801301,0.0423373774,1.6661 12691\H,-2.1740812479,-0.0940068637,4.1312373112\H,-0.0390866654,-0.22 77970141,5.391899832\Br,2.7916802172,-0.2175708973,4.6259932075\N,2.45 21545344,-0.001204629,1.5555041184\C,2.92106614,1.041891522,0.78021632 21\C,4.3466873891,0.8752179172,0.2909976972\H,4.3237720741,0.595230967 8,-0.7646525282\H,4.8539190358,1.8358949106,0.3689236441\H,4.910887221 3,0.1181913536,0.8376070038\O,2.24175946,2.0026873197,0.4790396388\H,3 .1581925938,-0.6027916665,1.9539884684\H,-1.0162273602,-0.2217026846,- 0.3713614605\H,0.2293438921,1.0439420178,-0.3777295437\H,0.7011021993, -0.6477497511,-0.4161773399\\Version=ES64L-G16RevC.01\State=1-A\HF=-30 53.2651445\RMSD=6.318e-09\RMSF=3.366e-06\Dipole=0.0971833,-0.9524938,- 0.0143715\Quadrupole=7.9613792,-7.6083334,-0.3530458,-0.269867,-2.8789 517,3.8505705\PG=C01 [X(C9H10Br1N1O1)]\\@ The archive entry for this job was punched. Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 4 hours 40 minutes 57.3 seconds. Elapsed time: 0 days 0 hours 17 minutes 43.3 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Thu May 21 14:36:02 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-1704971/385210/Gau-330996.chk" ------------------------------------- C9H10ONBr 6-bromo-2-methylacetanilide ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0278584504,0.0523371502,-0.0012766456 C,0,-0.0064818024,0.0274269324,1.5023512391 C,0,1.2021331009,-0.0084519639,2.2220781862 C,0,1.155842091,-0.110233789,3.6166847809 C,0,-0.0401714809,-0.1490950498,4.3136170173 C,0,-1.2295030076,-0.0741673984,3.6016640649 C,0,-1.2044472664,0.0090290112,2.2166394222 H,0,-2.1372801301,0.0423373774,1.666112691 H,0,-2.1740812479,-0.0940068637,4.1312373112 H,0,-0.0390866654,-0.2277970141,5.391899832 Br,0,2.7916802172,-0.2175708973,4.6259932075 N,0,2.4521545344,-0.001204629,1.5555041184 C,0,2.92106614,1.041891522,0.7802163221 C,0,4.3466873891,0.8752179172,0.2909976972 H,0,4.3237720741,0.5952309678,-0.7646525282 H,0,4.8539190358,1.8358949106,0.3689236441 H,0,4.9108872213,0.1181913536,0.8376070038 O,0,2.24175946,2.0026873197,0.4790396388 H,0,3.1581925938,-0.6027916665,1.9539884684 H,0,-1.0162273602,-0.2217026846,-0.3713614605 H,0,0.2293438921,1.0439420178,-0.3777295437 H,0,0.7011021993,-0.6477497511,-0.4161773399 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.504 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0914 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0925 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4071 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3949 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3991 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.4167 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3848 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.9251 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3882 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0812 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3877 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0831 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0837 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3817 calculate D2E/DX2 analytically ! ! R17 R(12,19) 1.0095 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5164 calculate D2E/DX2 analytically ! ! R19 R(13,18) 1.2146 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0924 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0892 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.091 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 110.368 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 110.8881 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.0738 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 108.9588 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 108.352 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 107.0957 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 119.9981 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.3861 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.9 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 121.1371 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.9065 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.1597 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.9035 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 117.9345 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.7072 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.2062 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 121.0845 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9758 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.699 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.3204 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.8282 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 118.6028 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.559 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 124.5654 calculate D2E/DX2 analytically ! ! A26 A(3,12,19) 115.3613 calculate D2E/DX2 analytically ! ! A27 A(13,12,19) 115.7224 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 114.6523 calculate D2E/DX2 analytically ! ! A29 A(12,13,18) 123.1286 calculate D2E/DX2 analytically ! ! A30 A(14,13,18) 122.1907 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 108.676 calculate D2E/DX2 analytically ! ! A32 A(13,14,16) 108.5298 calculate D2E/DX2 analytically ! ! A33 A(13,14,17) 113.6296 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 107.7571 calculate D2E/DX2 analytically ! ! A35 A(15,14,17) 108.4924 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 109.5945 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 162.9497 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,7) -15.5939 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -76.212 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,7) 105.2444 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 42.7518 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,7) -135.7918 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -176.2564 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) 1.01 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 2.3099 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,12) 179.5763 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 177.0832 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -1.7593 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -1.5068 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.6507 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -1.3574 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 178.0745 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,5) -178.6582 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) 0.7737 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,13) 64.0777 calculate D2E/DX2 analytically ! ! D20 D(2,3,12,19) -140.4404 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,13) -118.6831 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,19) 36.7988 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.4953 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,10) -179.9773 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -179.9379 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,10) 0.5801 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) 1.349 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,9) -179.4436 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,7) -179.1738 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,9) 0.0336 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) -0.347 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) 178.4846 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) -179.5495 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) -0.7178 calculate D2E/DX2 analytically ! ! D35 D(3,12,13,14) 173.8609 calculate D2E/DX2 analytically ! ! D36 D(3,12,13,18) -8.0418 calculate D2E/DX2 analytically ! ! D37 D(19,12,13,14) 18.4578 calculate D2E/DX2 analytically ! ! D38 D(19,12,13,18) -163.4448 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) 103.9845 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) -139.0901 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,17) -16.9016 calculate D2E/DX2 analytically ! ! D42 D(18,13,14,15) -74.1327 calculate D2E/DX2 analytically ! ! D43 D(18,13,14,16) 42.7927 calculate D2E/DX2 analytically ! ! D44 D(18,13,14,17) 164.9812 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 -0.027858 0.052337 -0.001277 2 6 0 -0.006482 0.027427 1.502351 3 6 0 1.202133 -0.008452 2.222078 4 6 0 1.155842 -0.110234 3.616685 5 6 0 -0.040171 -0.149095 4.313617 6 6 0 -1.229503 -0.074167 3.601664 7 6 0 -1.204447 0.009029 2.216639 8 1 0 -2.137280 0.042337 1.666113 9 1 0 -2.174081 -0.094007 4.131237 10 1 0 -0.039087 -0.227797 5.391900 11 35 0 2.791680 -0.217571 4.625993 12 7 0 2.452155 -0.001205 1.555504 13 6 0 2.921066 1.041892 0.780216 14 6 0 4.346687 0.875218 0.290998 15 1 0 4.323772 0.595231 -0.764653 16 1 0 4.853919 1.835895 0.368924 17 1 0 4.910887 0.118191 0.837607 18 8 0 2.241759 2.002687 0.479040 19 1 0 3.158193 -0.602792 1.953988 20 1 0 -1.016227 -0.221703 -0.371361 21 1 0 0.229344 1.043942 -0.377730 22 1 0 0.701102 -0.647750 -0.416177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503986 0.000000 3 C 2.541630 1.407140 0.000000 4 C 3.810147 2.416682 1.399082 0.000000 5 C 4.319610 2.817004 2.436726 1.384801 0.000000 6 C 3.800149 2.431711 2.796503 2.385665 1.388164 7 C 2.511053 1.394872 2.406650 2.746874 2.403717 8 H 2.688856 2.137134 3.385758 3.830491 3.382867 9 H 4.658901 3.409439 3.879566 3.369483 2.142398 10 H 5.400459 3.898050 3.411233 2.143144 1.081152 11 Br 5.425336 4.200818 2.889498 1.925147 2.849851 12 N 2.928634 2.459377 1.416661 2.437371 3.720315 13 C 3.207196 3.181376 2.477280 3.533973 4.761544 14 C 4.460853 4.597413 3.794492 4.713046 6.039471 15 H 4.451310 4.920651 4.362296 5.452484 6.736976 16 H 5.210554 5.308362 4.491251 5.292555 6.591882 17 H 5.009917 4.962927 3.960765 4.677159 6.055334 18 O 3.030798 3.162817 2.857217 3.935539 4.953924 19 H 3.795152 3.258269 2.061863 2.648883 4.000403 20 H 1.090382 2.143000 3.419434 4.542557 4.786124 21 H 1.091398 2.150261 2.968645 4.259797 4.848165 22 H 1.092542 2.153437 2.760458 4.093860 4.813429 6 7 8 9 10 6 C 0.000000 7 C 1.387747 0.000000 8 H 2.141026 1.083682 0.000000 9 H 1.083083 2.148602 2.469167 0.000000 10 H 2.155374 3.390639 4.284493 2.483017 0.000000 11 Br 4.152075 4.671763 5.755267 4.991877 2.932569 12 N 4.212683 3.715904 4.590974 5.295760 4.579908 13 C 5.141340 4.488873 5.231710 6.203236 5.625143 14 C 6.554063 5.939148 6.680304 7.629368 6.816954 15 H 7.095892 6.308165 6.925280 8.164979 7.590458 16 H 7.148914 6.592063 7.333240 8.201970 7.309625 17 H 6.736572 6.269846 7.097101 7.815997 6.735246 18 O 5.110164 4.343992 4.942479 6.101993 5.857774 19 H 4.716583 4.413155 5.342387 5.782077 4.709825 20 H 3.981480 2.605074 2.340465 4.650842 5.845513 21 H 4.383375 3.139674 3.283506 5.234707 5.914220 22 H 4.494361 3.315750 3.587278 5.408539 5.870094 11 12 13 14 15 11 Br 0.000000 12 N 3.096772 0.000000 13 C 4.048825 1.381665 0.000000 14 C 4.733331 2.440563 1.516414 0.000000 15 H 5.662774 3.040035 2.133942 1.092390 0.000000 16 H 5.156762 3.248289 2.129677 1.089154 1.762186 17 H 4.353808 2.564176 2.194517 1.090959 1.771865 18 O 4.735946 2.284431 1.214617 2.395260 2.804011 19 H 2.724396 1.009548 2.034442 2.522414 3.191370 20 H 6.282812 3.973802 4.292445 5.513874 5.416424 21 H 5.761443 3.125798 2.930224 4.174707 4.137075 22 H 5.475313 2.715093 3.035537 4.013704 3.845799 16 17 18 19 20 16 H 0.000000 17 H 1.781408 0.000000 18 O 2.619794 3.286965 0.000000 19 H 3.366766 2.199560 3.131109 0.000000 20 H 6.264212 6.058698 4.035539 4.793565 0.000000 21 H 4.750934 4.924521 2.388109 4.089841 1.775766 22 H 4.902118 4.458804 3.193721 3.414235 1.769956 21 22 21 H 0.000000 22 H 1.756660 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 2.480032 1.822749 -0.557307 2 6 0 1.014815 1.723386 -0.232901 3 6 0 0.342898 0.487041 -0.228032 4 6 0 -1.036709 0.468172 0.003824 5 6 0 -1.757662 1.623329 0.255841 6 6 0 -1.083453 2.836332 0.288482 7 6 0 0.281814 2.877584 0.043151 8 1 0 0.796919 3.831012 0.045982 9 1 0 -1.630025 3.748715 0.493144 10 1 0 -2.823269 1.572089 0.431185 11 35 0 -1.994247 -1.201423 -0.038193 12 7 0 1.028448 -0.720377 -0.509259 13 6 0 2.042718 -1.245337 0.268347 14 6 0 2.519900 -2.620041 -0.158267 15 1 0 3.477690 -2.513784 -0.672721 16 1 0 2.687299 -3.220841 0.734635 17 1 0 1.825886 -3.137199 -0.822409 18 8 0 2.543463 -0.646532 1.198928 19 1 0 0.519333 -1.385542 -1.072770 20 1 0 2.745305 2.851301 -0.803568 21 1 0 3.088625 1.491810 0.286046 22 1 0 2.737937 1.187838 -1.408201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7877549 0.6208812 0.3676948 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 970.7738636728 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.40D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.69D-07 NBFU= 409 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385210/Gau-330996.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3053.26514447 A.U. after 1 cycles NFock= 1 Conv=0.40D-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 0.15197197D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 1.79D+02 7.09D+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= 4.32D+01 1.55D+00. 66 vectors produced by pass 2 Test12= 2.91D-14 1.45D-09 XBig12= 5.06D-01 7.99D-02. 66 vectors produced by pass 3 Test12= 2.91D-14 1.45D-09 XBig12= 3.03D-03 6.52D-03. 66 vectors produced by pass 4 Test12= 2.91D-14 1.45D-09 XBig12= 1.03D-05 2.60D-04. 61 vectors produced by pass 5 Test12= 2.91D-14 1.45D-09 XBig12= 2.06D-08 1.08D-05. 22 vectors produced by pass 6 Test12= 2.91D-14 1.45D-09 XBig12= 2.89D-11 5.21D-07. 3 vectors produced by pass 7 Test12= 2.91D-14 1.45D-09 XBig12= 4.83D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 416 with 69 vectors. Isotropic polarizability for W= 0.000000 140.25 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 -- -482.82972 -62.48391 -56.30373 -56.29990 -56.29978 Alpha occ. eigenvalues -- -19.09931 -14.35755 -10.28615 -10.24137 -10.23454 Alpha occ. eigenvalues -- -10.19978 -10.19123 -10.18780 -10.18400 -10.18349 Alpha occ. eigenvalues -- -10.16677 -8.70224 -6.53314 -6.52094 -6.52056 Alpha occ. eigenvalues -- -2.64355 -2.64003 -2.63975 -2.63003 -2.63000 Alpha occ. eigenvalues -- -1.05405 -0.95476 -0.87837 -0.82273 -0.78565 Alpha occ. eigenvalues -- -0.75919 -0.73096 -0.69981 -0.63403 -0.61265 Alpha occ. eigenvalues -- -0.58132 -0.54993 -0.50516 -0.49119 -0.48386 Alpha occ. eigenvalues -- -0.45798 -0.44338 -0.43096 -0.42605 -0.41886 Alpha occ. eigenvalues -- -0.41324 -0.40253 -0.39409 -0.37858 -0.36698 Alpha occ. eigenvalues -- -0.36122 -0.32338 -0.31206 -0.29824 -0.27074 Alpha occ. eigenvalues -- -0.25555 -0.24868 Alpha virt. eigenvalues -- -0.03418 -0.02786 -0.02570 -0.00881 0.00655 Alpha virt. eigenvalues -- 0.00888 0.01536 0.02464 0.03273 0.03780 Alpha virt. eigenvalues -- 0.04464 0.04870 0.05629 0.05834 0.05979 Alpha virt. eigenvalues -- 0.07173 0.07825 0.08063 0.08213 0.08777 Alpha virt. eigenvalues -- 0.09268 0.09693 0.10851 0.11962 0.12055 Alpha virt. eigenvalues -- 0.12126 0.12943 0.13414 0.13961 0.14982 Alpha virt. eigenvalues -- 0.15647 0.15980 0.16245 0.16422 0.16835 Alpha virt. eigenvalues -- 0.17655 0.18139 0.18658 0.19298 0.19485 Alpha virt. eigenvalues -- 0.20008 0.20341 0.20906 0.21451 0.21680 Alpha virt. eigenvalues -- 0.22522 0.23045 0.23154 0.23464 0.23658 Alpha virt. eigenvalues -- 0.24199 0.24627 0.25189 0.26070 0.26955 Alpha virt. eigenvalues -- 0.27234 0.27748 0.28868 0.30471 0.30650 Alpha virt. eigenvalues -- 0.30967 0.31865 0.32535 0.33034 0.33356 Alpha virt. eigenvalues -- 0.34357 0.34581 0.35284 0.36806 0.37306 Alpha virt. eigenvalues -- 0.38167 0.39263 0.40244 0.41738 0.42820 Alpha virt. eigenvalues -- 0.43919 0.44741 0.45275 0.45765 0.47109 Alpha virt. eigenvalues -- 0.48402 0.50147 0.50752 0.51829 0.52306 Alpha virt. eigenvalues -- 0.52668 0.52750 0.53774 0.55089 0.56355 Alpha virt. eigenvalues -- 0.56956 0.57772 0.59200 0.59452 0.60530 Alpha virt. eigenvalues -- 0.61022 0.61645 0.61850 0.62410 0.62913 Alpha virt. eigenvalues -- 0.64120 0.64729 0.65581 0.65657 0.66843 Alpha virt. eigenvalues -- 0.67686 0.68601 0.69586 0.70257 0.70729 Alpha virt. eigenvalues -- 0.71197 0.72300 0.73984 0.74490 0.76547 Alpha virt. eigenvalues -- 0.76814 0.77716 0.78704 0.79343 0.80017 Alpha virt. eigenvalues -- 0.80318 0.80808 0.82713 0.83485 0.84111 Alpha virt. eigenvalues -- 0.84617 0.86246 0.87198 0.88351 0.89543 Alpha virt. eigenvalues -- 0.91014 0.93179 0.94611 0.95759 0.98432 Alpha virt. eigenvalues -- 0.99357 1.01159 1.02832 1.04781 1.06094 Alpha virt. eigenvalues -- 1.06935 1.08339 1.09348 1.11860 1.13028 Alpha virt. eigenvalues -- 1.14725 1.15960 1.16874 1.18657 1.19538 Alpha virt. eigenvalues -- 1.19957 1.20376 1.22556 1.23866 1.24991 Alpha virt. eigenvalues -- 1.26498 1.27122 1.29035 1.29706 1.30225 Alpha virt. eigenvalues -- 1.31001 1.32416 1.33435 1.34657 1.37101 Alpha virt. eigenvalues -- 1.38634 1.40914 1.41829 1.43088 1.45364 Alpha virt. eigenvalues -- 1.48039 1.50666 1.52053 1.54485 1.56054 Alpha virt. eigenvalues -- 1.56704 1.57470 1.59682 1.61993 1.67149 Alpha virt. eigenvalues -- 1.68361 1.70782 1.71779 1.74478 1.76528 Alpha virt. eigenvalues -- 1.77279 1.79318 1.80751 1.83301 1.84407 Alpha virt. eigenvalues -- 1.85228 1.87507 1.88252 1.90631 1.91156 Alpha virt. eigenvalues -- 1.92888 1.95933 1.96846 1.97699 2.00654 Alpha virt. eigenvalues -- 2.02754 2.04604 2.05554 2.07756 2.10597 Alpha virt. eigenvalues -- 2.14956 2.17928 2.22650 2.23686 2.25034 Alpha virt. eigenvalues -- 2.25192 2.25746 2.28388 2.29975 2.32826 Alpha virt. eigenvalues -- 2.34221 2.34970 2.36622 2.37925 2.38874 Alpha virt. eigenvalues -- 2.45444 2.48873 2.52570 2.54569 2.57737 Alpha virt. eigenvalues -- 2.62729 2.65245 2.66094 2.67426 2.68699 Alpha virt. eigenvalues -- 2.69963 2.71015 2.75464 2.76340 2.78088 Alpha virt. eigenvalues -- 2.78412 2.82033 2.82389 2.85289 2.86544 Alpha virt. eigenvalues -- 2.89781 2.93909 2.95772 2.97602 3.00941 Alpha virt. eigenvalues -- 3.06434 3.08101 3.11695 3.12340 3.13297 Alpha virt. eigenvalues -- 3.16244 3.18284 3.19550 3.20733 3.22893 Alpha virt. eigenvalues -- 3.25018 3.27056 3.27915 3.29046 3.30502 Alpha virt. eigenvalues -- 3.31991 3.34916 3.38692 3.39678 3.40604 Alpha virt. eigenvalues -- 3.40989 3.42706 3.45958 3.47175 3.47282 Alpha virt. eigenvalues -- 3.49603 3.50643 3.53039 3.54299 3.55120 Alpha virt. eigenvalues -- 3.56739 3.58309 3.58430 3.60450 3.61668 Alpha virt. eigenvalues -- 3.63487 3.64996 3.65379 3.67417 3.68789 Alpha virt. eigenvalues -- 3.70740 3.73344 3.77530 3.80088 3.82168 Alpha virt. eigenvalues -- 3.84459 3.87784 3.91436 3.93026 3.94575 Alpha virt. eigenvalues -- 3.96664 4.02360 4.06693 4.09302 4.18409 Alpha virt. eigenvalues -- 4.19917 4.22636 4.25674 4.29910 4.34027 Alpha virt. eigenvalues -- 4.37028 4.40880 4.52884 4.62690 4.72563 Alpha virt. eigenvalues -- 4.84895 5.03730 5.04429 5.09833 5.11878 Alpha virt. eigenvalues -- 5.17178 5.26137 5.30985 5.37827 5.42982 Alpha virt. eigenvalues -- 5.59813 6.10208 6.21484 6.25328 6.27330 Alpha virt. eigenvalues -- 6.42143 6.45019 6.86435 6.88089 6.97898 Alpha virt. eigenvalues -- 7.08834 7.24838 7.29761 7.57389 7.71463 Alpha virt. eigenvalues -- 7.89526 23.59576 23.94308 23.97081 24.01197 Alpha virt. eigenvalues -- 24.05474 24.09022 24.10954 24.13023 24.24407 Alpha virt. eigenvalues -- 35.69853 48.11848 50.05356 289.78094 289.92251 Alpha virt. eigenvalues -- 290.120731020.96052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.183064 -0.327567 -0.086862 -0.114166 0.067747 -0.075816 2 C -0.327567 9.073579 -0.059114 -2.696589 -1.149172 0.075642 3 C -0.086862 -0.059114 10.509886 -0.027065 -1.683508 0.154260 4 C -0.114166 -2.696589 -0.027065 8.498465 0.942149 -0.438590 5 C 0.067747 -1.149172 -1.683508 0.942149 7.669944 0.385228 6 C -0.075816 0.075642 0.154260 -0.438590 0.385228 5.678791 7 C -0.181524 0.126559 -2.085010 0.021727 -0.375983 0.130730 8 H 0.011970 -0.072484 0.019851 0.006382 0.026092 -0.019700 9 H 0.002206 0.004815 0.003945 0.012551 -0.042283 0.391026 10 H 0.000422 0.004309 -0.027969 -0.087213 0.452707 -0.039729 11 Br -0.000619 0.077843 0.072520 -0.323138 0.143577 0.065246 12 N 0.038493 -0.056327 -0.168897 0.051883 0.024850 -0.067448 13 C -0.104790 0.278238 -0.175578 -0.195999 -0.068128 0.004276 14 C -0.033110 0.168400 -0.123744 -0.124508 -0.017262 0.001964 15 H -0.000019 0.006237 -0.012640 -0.002111 -0.000400 0.000041 16 H -0.001297 0.002387 -0.005131 -0.001756 0.000016 0.000134 17 H 0.001556 -0.012341 0.009474 0.017492 0.001288 -0.000070 18 O -0.087584 0.241414 -0.117664 -0.110387 -0.014287 0.014292 19 H 0.004476 0.090565 0.086311 -0.145303 -0.039035 0.005687 20 H 0.375069 -0.043813 0.055928 0.001043 -0.003356 0.018439 21 H 0.407735 0.004367 -0.086330 -0.008339 0.003550 -0.002633 22 H 0.406790 -0.084863 0.061669 0.018349 0.002533 -0.007457 7 8 9 10 11 12 1 C -0.181524 0.011970 0.002206 0.000422 -0.000619 0.038493 2 C 0.126559 -0.072484 0.004815 0.004309 0.077843 -0.056327 3 C -2.085010 0.019851 0.003945 -0.027969 0.072520 -0.168897 4 C 0.021727 0.006382 0.012551 -0.087213 -0.323138 0.051883 5 C -0.375983 0.026092 -0.042283 0.452707 0.143577 0.024850 6 C 0.130730 -0.019700 0.391026 -0.039729 0.065246 -0.067448 7 C 7.892811 0.357099 -0.035067 0.033945 0.030940 0.082346 8 H 0.357099 0.589179 -0.005872 -0.000429 -0.000023 -0.000989 9 H -0.035067 -0.005872 0.584360 -0.005487 -0.000089 0.000384 10 H 0.033945 -0.000429 -0.005487 0.560687 -0.007018 0.000427 11 Br 0.030940 -0.000023 -0.000089 -0.007018 35.000950 -0.032044 12 N 0.082346 -0.000989 0.000384 0.000427 -0.032044 6.906439 13 C 0.127548 -0.000237 0.000123 0.000342 0.002460 0.349759 14 C 0.030192 0.000064 0.000006 -0.000025 0.006823 -0.126951 15 H 0.000764 0.000000 -0.000000 -0.000000 -0.000015 -0.002023 16 H -0.000508 -0.000000 -0.000000 0.000000 -0.000708 0.002358 17 H 0.000143 -0.000000 0.000000 -0.000000 0.001367 0.013074 18 O 0.016634 -0.000036 -0.000000 -0.000005 -0.004914 -0.086831 19 H -0.008802 0.000025 -0.000001 -0.000089 0.030930 0.318290 20 H -0.046271 0.004435 -0.000073 -0.000002 0.000136 -0.004023 21 H 0.047187 0.000595 0.000010 -0.000001 -0.000127 -0.003252 22 H -0.036391 0.000021 0.000020 -0.000002 0.000168 0.013680 13 14 15 16 17 18 1 C -0.104790 -0.033110 -0.000019 -0.001297 0.001556 -0.087584 2 C 0.278238 0.168400 0.006237 0.002387 -0.012341 0.241414 3 C -0.175578 -0.123744 -0.012640 -0.005131 0.009474 -0.117664 4 C -0.195999 -0.124508 -0.002111 -0.001756 0.017492 -0.110387 5 C -0.068128 -0.017262 -0.000400 0.000016 0.001288 -0.014287 6 C 0.004276 0.001964 0.000041 0.000134 -0.000070 0.014292 7 C 0.127548 0.030192 0.000764 -0.000508 0.000143 0.016634 8 H -0.000237 0.000064 0.000000 -0.000000 -0.000000 -0.000036 9 H 0.000123 0.000006 -0.000000 -0.000000 0.000000 -0.000000 10 H 0.000342 -0.000025 -0.000000 0.000000 -0.000000 -0.000005 11 Br 0.002460 0.006823 -0.000015 -0.000708 0.001367 -0.004914 12 N 0.349759 -0.126951 -0.002023 0.002358 0.013074 -0.086831 13 C 5.073380 0.003967 -0.026091 -0.052314 -0.078014 0.440595 14 C 0.003967 5.476101 0.406193 0.437435 0.406312 0.004209 15 H -0.026091 0.406193 0.534660 -0.022788 -0.029120 -0.000926 16 H -0.052314 0.437435 -0.022788 0.515073 -0.027217 -0.000541 17 H -0.078014 0.406312 -0.029120 -0.027217 0.571867 0.004971 18 O 0.440595 0.004209 -0.000926 -0.000541 0.004971 8.166746 19 H -0.023368 0.008774 -0.000413 -0.000576 0.004836 0.004161 20 H 0.003444 -0.000412 -0.000008 0.000001 -0.000002 0.002003 21 H 0.010660 0.000836 0.000067 -0.000018 -0.000004 -0.006847 22 H -0.009028 -0.000864 -0.000153 0.000004 0.000007 -0.001240 19 20 21 22 1 C 0.004476 0.375069 0.407735 0.406790 2 C 0.090565 -0.043813 0.004367 -0.084863 3 C 0.086311 0.055928 -0.086330 0.061669 4 C -0.145303 0.001043 -0.008339 0.018349 5 C -0.039035 -0.003356 0.003550 0.002533 6 C 0.005687 0.018439 -0.002633 -0.007457 7 C -0.008802 -0.046271 0.047187 -0.036391 8 H 0.000025 0.004435 0.000595 0.000021 9 H -0.000001 -0.000073 0.000010 0.000020 10 H -0.000089 -0.000002 -0.000001 -0.000002 11 Br 0.030930 0.000136 -0.000127 0.000168 12 N 0.318290 -0.004023 -0.003252 0.013680 13 C -0.023368 0.003444 0.010660 -0.009028 14 C 0.008774 -0.000412 0.000836 -0.000864 15 H -0.000413 -0.000008 0.000067 -0.000153 16 H -0.000576 0.000001 -0.000018 0.000004 17 H 0.004836 -0.000002 -0.000004 0.000007 18 O 0.004161 0.002003 -0.006847 -0.001240 19 H 0.452419 0.000046 -0.000107 0.000278 20 H 0.000046 0.570194 -0.023629 -0.024327 21 H -0.000107 -0.023629 0.508350 -0.034369 22 H 0.000278 -0.024327 -0.034369 0.566746 Mulliken charges: 1 1 C -0.486175 2 C 0.347916 3 C -0.314332 4 C 0.705123 5 C -0.326268 6 C -0.274313 7 C -0.129071 8 H 0.084057 9 H 0.089427 10 H 0.115132 11 Br -0.064265 12 N -0.253198 13 C 0.438755 14 C -0.524400 15 H 0.148745 16 H 0.155448 17 H 0.114383 18 O -0.463763 19 H 0.210895 20 H 0.115178 21 H 0.182299 22 H 0.128430 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060268 2 C 0.347916 3 C -0.314332 4 C 0.705123 5 C -0.211136 6 C -0.184886 7 C -0.045014 11 Br -0.064265 12 N -0.042303 13 C 0.438755 14 C -0.105825 18 O -0.463763 APT charges: 1 1 C 0.027468 2 C 0.063141 3 C 0.184689 4 C 0.303833 5 C -0.164948 6 C -0.008569 7 C -0.054783 8 H 0.030729 9 H 0.029431 10 H 0.060129 11 Br -0.241806 12 N -0.760388 13 C 1.112036 14 C -0.072394 15 H 0.015392 16 H 0.026920 17 H -0.000685 18 O -0.742806 19 H 0.176742 20 H -0.010668 21 H 0.029693 22 H -0.003154 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.043338 2 C 0.063141 3 C 0.184689 4 C 0.303833 5 C -0.104819 6 C 0.020862 7 C -0.024054 11 Br -0.241806 12 N -0.583646 13 C 1.112036 14 C -0.030767 18 O -0.742806 Electronic spatial extent (au): = 2873.8697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5324 Y= -0.0105 Z= -2.3749 Tot= 2.4338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.2413 YY= -71.9978 ZZ= -88.9161 XY= -3.3284 XZ= -7.2759 YZ= 2.9248 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1896 YY= 10.0539 ZZ= -6.8644 XY= -3.3284 XZ= -7.2759 YZ= 2.9248 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -65.8026 YYY= -37.5356 ZZZ= -4.1879 XYY= -8.5675 XXY= -11.9575 XXZ= -13.3535 XZZ= -23.2520 YZZ= -20.6808 YYZ= 2.2744 XYZ= 0.2007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1772.1158 YYYY= -1516.2944 ZZZZ= -210.9711 XXXY= 47.9472 XXXZ= -47.8845 YYYX= 48.9029 YYYZ= 11.0551 ZZZX= 0.3070 ZZZY= 2.3712 XXYY= -510.0397 XXZZ= -355.6046 YYZZ= -321.1154 XXYZ= 14.8672 YYXZ= -4.5661 ZZXY= 27.0511 N-N= 9.707738636728D+02 E-N=-9.209837190337D+03 KE= 3.048454858429D+03 Exact polarizability: 160.259 -1.778 167.908 -3.241 5.016 92.593 Approx polarizability: 240.389 6.406 251.585 -2.178 12.859 156.358 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 --- -2.1044 -0.0084 0.0026 0.0104 1.0880 3.1125 Low frequencies --- 44.7366 66.0924 75.3175 Diagonal vibrational polarizability: 30.4300001 22.0209116 39.4804295 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 -- 44.7349 66.0923 75.3162 Red. masses -- 1.0925 5.9613 3.8577 Frc consts -- 0.0013 0.0153 0.0129 IR Inten -- 0.1492 4.6005 0.1454 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 -0.03 -0.18 0.02 -0.04 0.16 2 6 0.00 -0.01 0.01 0.00 -0.05 -0.01 0.00 -0.04 0.08 3 6 -0.00 -0.01 0.01 -0.00 -0.05 0.05 -0.01 -0.03 0.08 4 6 -0.00 -0.00 -0.00 -0.00 -0.03 0.07 -0.03 -0.00 -0.01 5 6 -0.00 0.00 -0.02 0.03 -0.03 0.14 -0.03 0.02 -0.13 6 6 0.00 0.00 -0.02 0.05 -0.04 0.16 -0.03 0.01 -0.15 7 6 0.00 -0.01 -0.00 0.03 -0.05 0.06 -0.01 -0.02 -0.03 8 1 0.01 -0.01 -0.01 0.04 -0.05 0.04 0.00 -0.02 -0.05 9 1 0.00 0.01 -0.03 0.07 -0.04 0.23 -0.04 0.03 -0.25 10 1 -0.00 0.01 -0.03 0.03 -0.01 0.16 -0.05 0.04 -0.21 11 35 -0.01 0.00 -0.00 -0.08 0.01 -0.09 -0.07 0.02 0.02 12 7 -0.00 -0.01 0.03 -0.02 -0.07 0.11 -0.02 -0.04 0.11 13 6 0.01 -0.00 0.01 0.11 0.06 0.04 0.11 -0.00 -0.03 14 6 0.04 0.02 -0.03 0.04 -0.02 0.21 0.17 0.05 -0.15 15 1 -0.25 0.11 -0.55 0.06 -0.14 0.23 0.31 0.12 0.14 16 1 0.59 0.18 -0.03 -0.03 0.08 0.29 -0.09 -0.11 -0.21 17 1 -0.22 -0.18 0.39 0.03 -0.06 0.25 0.33 0.19 -0.43 18 8 0.01 0.00 0.01 0.25 0.20 -0.13 0.18 -0.02 -0.06 19 1 -0.01 -0.02 0.04 -0.09 -0.16 0.28 -0.02 -0.05 0.12 20 1 0.01 -0.02 0.01 -0.12 -0.06 -0.36 0.02 -0.05 0.09 21 1 0.00 -0.00 0.03 0.08 0.12 -0.20 -0.02 0.04 0.22 22 1 0.01 -0.03 0.03 -0.10 -0.15 -0.11 0.09 -0.10 0.23 4 5 6 A A A Frequencies -- 85.5301 144.2368 168.6003 Red. masses -- 3.8990 2.1814 1.6658 Frc consts -- 0.0168 0.0267 0.0279 IR Inten -- 5.8786 4.6798 2.2598 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.12 0.05 -0.01 0.13 0.02 0.02 0.02 2 6 0.02 -0.05 -0.06 0.02 -0.03 0.00 0.02 -0.01 0.02 3 6 -0.01 -0.04 -0.04 -0.00 -0.01 -0.09 0.01 -0.01 -0.06 4 6 0.00 -0.02 0.01 -0.00 -0.01 -0.08 0.01 -0.01 -0.09 5 6 0.04 -0.01 0.08 0.02 -0.01 -0.04 0.00 -0.01 -0.09 6 6 0.07 -0.02 0.07 0.04 -0.02 0.03 0.01 -0.02 0.01 7 6 0.06 -0.04 -0.01 0.04 -0.03 0.06 0.03 -0.02 0.09 8 1 0.08 -0.05 -0.02 0.06 -0.04 0.14 0.04 -0.03 0.19 9 1 0.10 -0.02 0.13 0.05 -0.02 0.07 0.01 -0.03 0.04 10 1 0.05 0.02 0.13 0.02 0.00 -0.03 -0.00 -0.01 -0.13 11 35 -0.05 0.01 -0.00 -0.01 -0.01 0.03 -0.03 -0.00 0.02 12 7 0.01 -0.03 -0.03 -0.01 -0.01 -0.11 0.03 -0.00 -0.06 13 6 -0.00 0.03 0.03 -0.02 0.04 -0.06 0.02 0.02 -0.02 14 6 0.27 0.15 -0.06 0.01 0.02 0.05 0.03 -0.00 0.06 15 1 0.33 0.38 0.10 0.00 -0.01 0.05 0.02 -0.03 0.05 16 1 0.23 0.07 -0.11 0.01 0.09 0.10 0.03 0.06 0.09 17 1 0.45 0.13 -0.23 0.02 -0.05 0.10 0.03 -0.05 0.09 18 8 -0.20 0.02 0.15 -0.07 0.11 -0.08 0.00 0.05 -0.04 19 1 0.11 -0.02 -0.12 -0.02 -0.03 -0.07 0.04 -0.02 -0.05 20 1 0.02 -0.10 -0.14 -0.04 -0.09 -0.31 0.10 0.12 0.53 21 1 0.03 -0.10 -0.14 -0.02 0.45 0.36 0.03 -0.47 -0.18 22 1 -0.05 -0.10 -0.13 0.24 -0.37 0.46 -0.08 0.44 -0.32 7 8 9 A A A Frequencies -- 200.1446 223.8801 275.8721 Red. masses -- 4.8405 2.8971 7.5107 Frc consts -- 0.1142 0.0856 0.3368 IR Inten -- 0.5717 2.7337 1.9102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.21 -0.08 0.05 -0.09 0.17 -0.12 0.04 0.03 2 6 -0.00 -0.06 0.09 0.00 -0.03 -0.04 -0.11 -0.09 -0.02 3 6 -0.10 0.01 0.06 -0.03 -0.01 0.01 -0.03 -0.12 -0.04 4 6 -0.11 0.08 -0.04 -0.01 0.01 0.11 -0.02 -0.01 -0.03 5 6 -0.07 0.12 -0.15 0.02 0.01 0.18 -0.10 -0.08 -0.00 6 6 0.05 0.06 0.01 0.02 0.02 -0.04 -0.15 -0.08 0.04 7 6 0.08 -0.03 0.16 0.00 0.00 -0.18 -0.16 -0.12 0.02 8 1 0.15 -0.06 0.26 -0.00 0.01 -0.31 -0.15 -0.12 0.04 9 1 0.10 0.10 -0.01 0.04 0.04 -0.08 -0.14 -0.07 0.08 10 1 -0.10 0.21 -0.28 0.05 0.03 0.33 -0.10 -0.18 -0.01 11 35 0.09 -0.03 -0.00 0.02 -0.01 -0.02 0.11 0.17 0.00 12 7 -0.19 -0.03 0.11 -0.08 -0.03 -0.01 -0.10 -0.21 -0.01 13 6 -0.09 0.05 0.01 -0.04 0.03 -0.04 -0.02 -0.15 -0.05 14 6 -0.04 0.09 -0.05 -0.00 0.04 0.02 0.20 -0.13 0.10 15 1 -0.02 0.15 -0.00 0.01 0.04 0.04 0.22 -0.01 0.16 16 1 -0.05 0.03 -0.08 -0.00 0.08 0.05 0.26 0.01 0.18 17 1 0.00 0.11 -0.11 0.03 -0.01 0.03 0.34 -0.34 0.11 18 8 -0.03 0.10 -0.05 -0.04 0.10 -0.09 -0.05 -0.05 -0.10 19 1 -0.23 -0.06 0.18 -0.12 -0.04 0.04 -0.12 -0.20 0.02 20 1 0.04 -0.24 -0.11 0.20 -0.04 0.54 -0.19 0.07 0.08 21 1 0.06 -0.30 -0.19 -0.12 -0.44 0.15 -0.13 0.05 0.04 22 1 -0.24 -0.22 -0.14 0.10 0.15 -0.00 -0.04 0.09 0.01 10 11 12 A A A Frequencies -- 304.3224 328.5573 364.2771 Red. masses -- 4.6966 3.3241 4.0251 Frc consts -- 0.2563 0.2114 0.3147 IR Inten -- 2.2253 1.4087 2.7055 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.08 0.06 0.29 -0.01 -0.08 -0.04 0.01 2 6 0.08 -0.02 0.24 0.05 -0.00 -0.06 -0.07 0.08 0.01 3 6 0.08 -0.03 0.23 0.01 -0.01 -0.01 -0.05 0.06 -0.00 4 6 0.08 -0.05 0.25 -0.01 0.04 -0.03 -0.07 0.10 0.01 5 6 0.03 -0.02 -0.02 0.03 0.07 -0.01 -0.01 0.18 0.02 6 6 -0.01 0.00 -0.19 0.08 0.04 0.03 0.02 0.19 0.02 7 6 0.03 -0.01 0.07 0.07 -0.00 -0.02 0.01 0.14 0.01 8 1 0.00 0.00 -0.05 0.09 -0.02 -0.01 0.08 0.11 0.00 9 1 -0.08 0.04 -0.53 0.13 0.06 0.09 0.03 0.20 0.04 10 1 0.00 -0.01 -0.19 0.03 0.11 0.00 -0.01 0.23 0.03 11 35 -0.01 -0.00 -0.01 -0.01 -0.04 -0.00 -0.01 -0.06 -0.00 12 7 0.01 0.01 -0.11 -0.16 -0.13 0.12 0.02 0.04 -0.07 13 6 -0.04 -0.03 -0.10 -0.07 -0.07 0.03 0.02 -0.08 -0.08 14 6 0.04 -0.04 0.04 0.03 -0.02 -0.02 0.19 -0.11 0.13 15 1 0.04 -0.05 0.05 0.03 0.12 0.01 0.22 -0.07 0.20 16 1 0.04 0.07 0.11 0.07 -0.07 -0.06 0.22 0.15 0.30 17 1 0.07 -0.13 0.08 0.10 -0.03 -0.08 0.32 -0.39 0.21 18 8 -0.16 0.06 -0.09 -0.04 -0.00 -0.03 0.03 -0.14 -0.05 19 1 -0.12 0.07 -0.08 -0.25 -0.14 0.22 0.05 0.10 -0.18 20 1 -0.16 0.10 -0.19 -0.18 0.37 0.09 0.02 -0.07 -0.03 21 1 0.26 0.17 -0.23 0.10 0.37 -0.00 -0.11 -0.05 0.03 22 1 -0.16 0.09 -0.13 0.26 0.43 -0.05 -0.13 -0.11 0.05 13 14 15 A A A Frequencies -- 473.9504 512.7149 518.6683 Red. masses -- 3.0189 1.4534 4.6189 Frc consts -- 0.3995 0.2251 0.7321 IR Inten -- 4.3613 64.3311 8.6373 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.07 -0.03 -0.05 -0.00 0.01 0.16 0.02 -0.04 2 6 0.09 0.17 -0.00 -0.03 -0.01 0.03 0.06 -0.01 -0.19 3 6 0.10 0.12 0.05 0.01 -0.02 -0.06 -0.08 0.07 -0.13 4 6 0.09 -0.00 -0.06 0.02 0.01 -0.01 -0.05 0.00 0.25 5 6 -0.01 -0.10 -0.04 0.03 0.01 0.04 -0.14 -0.02 0.03 6 6 -0.08 -0.07 0.06 -0.01 0.04 -0.04 -0.04 -0.08 -0.12 7 6 -0.07 0.11 -0.01 -0.00 0.00 0.03 0.03 -0.11 0.15 8 1 -0.22 0.20 -0.01 0.04 -0.02 0.04 0.00 -0.10 0.45 9 1 -0.16 -0.15 0.16 -0.03 0.04 -0.10 0.02 -0.01 -0.28 10 1 -0.00 -0.20 -0.05 0.04 -0.01 0.08 -0.17 0.04 -0.10 11 35 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 12 7 -0.08 0.02 0.05 0.04 0.01 -0.11 -0.07 0.07 -0.04 13 6 -0.10 -0.06 -0.00 -0.02 -0.01 0.06 -0.07 0.05 -0.01 14 6 0.05 -0.01 0.02 -0.01 0.02 0.00 -0.00 0.11 0.08 15 1 0.06 0.17 0.08 -0.02 0.14 -0.01 0.03 0.22 0.15 16 1 0.12 0.02 0.03 0.04 -0.07 -0.07 0.05 0.26 0.16 17 1 0.18 -0.13 -0.03 0.03 0.07 -0.07 0.13 -0.08 0.08 18 8 -0.03 -0.02 -0.07 0.03 -0.02 0.03 0.11 -0.15 0.02 19 1 -0.38 0.00 0.33 -0.49 -0.32 0.74 -0.02 0.03 -0.04 20 1 0.39 -0.15 -0.11 -0.06 -0.00 -0.00 0.17 0.03 0.03 21 1 0.08 -0.17 -0.03 -0.01 0.00 -0.01 0.02 0.03 0.07 22 1 -0.04 -0.20 0.01 -0.08 -0.00 0.00 0.34 0.04 0.00 16 17 18 A A A Frequencies -- 523.6150 554.1148 588.3214 Red. masses -- 3.7284 3.2964 4.2199 Frc consts -- 0.6023 0.5963 0.8606 IR Inten -- 2.9271 7.6840 13.5341 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.03 0.04 0.02 0.00 -0.20 0.01 0.05 2 6 0.11 -0.06 0.26 0.03 -0.08 -0.01 -0.09 0.01 0.02 3 6 -0.05 0.03 -0.06 -0.02 -0.02 0.20 -0.02 -0.01 0.04 4 6 -0.10 0.04 -0.25 -0.08 0.02 0.00 0.06 -0.15 -0.01 5 6 -0.05 -0.02 0.17 -0.10 0.03 -0.12 0.20 -0.10 -0.08 6 6 -0.02 -0.04 -0.08 0.06 -0.07 0.17 0.14 -0.08 -0.00 7 6 -0.00 -0.06 -0.06 -0.00 -0.10 -0.16 0.08 0.07 -0.03 8 1 -0.08 -0.02 -0.25 -0.04 -0.07 -0.36 0.12 0.05 -0.09 9 1 0.03 0.00 -0.17 0.18 -0.04 0.35 0.01 -0.16 0.03 10 1 0.00 -0.03 0.51 -0.14 0.11 -0.29 0.20 -0.04 -0.11 11 35 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 12 7 -0.05 0.04 -0.01 0.04 0.11 -0.10 -0.08 0.05 0.01 13 6 -0.04 0.03 -0.01 0.03 0.06 -0.08 -0.18 0.01 0.01 14 6 -0.00 0.06 0.04 -0.00 0.05 0.03 -0.06 0.17 0.07 15 1 0.02 0.11 0.09 0.02 -0.07 0.05 -0.03 0.48 0.18 16 1 0.02 0.17 0.11 -0.05 0.20 0.14 0.08 0.27 0.11 17 1 0.07 -0.06 0.06 0.00 -0.03 0.09 0.17 -0.06 0.02 18 8 0.06 -0.09 0.01 -0.01 -0.08 0.02 0.09 -0.11 -0.06 19 1 0.08 0.08 -0.16 -0.31 -0.05 0.40 0.05 0.16 -0.23 20 1 -0.11 0.04 -0.16 -0.07 0.06 0.07 -0.23 0.02 0.06 21 1 0.40 0.12 -0.22 0.04 0.07 0.02 -0.21 0.03 0.06 22 1 -0.14 0.04 -0.11 0.15 0.08 -0.01 -0.16 0.03 0.05 19 20 21 A A A Frequencies -- 625.3322 692.0126 743.8098 Red. masses -- 2.8970 4.8596 3.5653 Frc consts -- 0.6675 1.3711 1.1622 IR Inten -- 0.1297 19.2624 6.5999 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.00 0.06 -0.02 -0.00 -0.00 -0.01 -0.03 2 6 0.02 -0.04 0.02 0.03 -0.05 0.09 -0.03 -0.05 -0.16 3 6 0.00 -0.01 0.02 0.13 -0.11 -0.11 0.11 -0.06 0.27 4 6 -0.03 0.04 0.03 0.18 0.09 0.08 0.06 0.08 -0.17 5 6 -0.08 0.05 -0.02 0.05 0.09 -0.07 0.03 0.03 0.06 6 6 -0.01 0.01 0.06 -0.15 0.19 0.15 -0.09 0.09 -0.12 7 6 -0.02 -0.05 -0.04 -0.15 -0.04 -0.05 -0.04 -0.11 0.08 8 1 -0.03 -0.04 -0.13 -0.10 -0.06 -0.27 0.10 -0.19 0.45 9 1 0.06 0.06 0.06 -0.15 0.21 0.08 0.04 0.09 0.23 10 1 -0.10 0.06 -0.10 0.02 -0.14 -0.32 0.11 -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 0.04 -0.09 -0.05 -0.19 -0.05 0.05 0.02 0.01 13 6 -0.18 -0.14 0.21 -0.00 0.04 -0.04 -0.04 -0.02 -0.03 14 6 -0.01 -0.04 0.00 -0.09 0.21 0.05 -0.04 0.08 0.02 15 1 -0.07 0.53 0.01 -0.08 0.16 0.06 -0.03 0.16 0.06 16 1 0.25 -0.34 -0.26 -0.12 0.27 0.09 -0.01 0.14 0.05 17 1 0.17 0.00 -0.22 -0.10 0.20 0.08 0.02 0.02 0.01 18 8 0.07 0.08 -0.07 0.05 -0.08 0.02 -0.02 -0.02 -0.05 19 1 0.23 0.14 -0.31 0.18 -0.13 -0.31 -0.01 0.11 -0.04 20 1 -0.00 0.01 0.00 0.07 -0.04 -0.06 0.02 0.00 0.06 21 1 0.05 0.01 -0.01 0.16 -0.03 -0.08 -0.19 -0.02 0.11 22 1 0.04 0.01 -0.01 -0.06 -0.04 -0.03 0.20 0.00 0.03 22 23 24 A A A Frequencies -- 781.0970 821.6537 875.6315 Red. masses -- 1.3804 5.5293 4.3153 Frc consts -- 0.4962 2.1994 1.9494 IR Inten -- 37.8369 14.0833 12.6249 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.23 0.02 -0.06 0.15 -0.05 -0.02 2 6 0.01 -0.00 0.06 -0.07 0.06 -0.02 -0.06 -0.12 0.01 3 6 -0.02 0.00 -0.03 -0.15 -0.17 0.17 -0.11 -0.01 -0.05 4 6 0.00 -0.02 0.09 -0.23 -0.23 -0.05 -0.02 -0.16 0.01 5 6 -0.02 0.01 -0.09 0.04 -0.02 0.01 0.24 -0.01 -0.04 6 6 -0.00 0.00 -0.06 -0.04 0.06 -0.01 -0.11 0.19 0.05 7 6 -0.01 0.03 -0.08 0.03 0.27 0.05 -0.11 -0.08 -0.01 8 1 0.08 -0.03 0.43 0.00 0.29 0.03 0.11 -0.20 0.05 9 1 0.12 -0.10 0.69 -0.30 -0.10 0.02 -0.26 0.11 0.03 10 1 0.08 -0.04 0.47 0.03 0.16 0.05 0.23 -0.13 -0.15 11 35 0.00 0.00 -0.00 0.01 0.02 0.00 0.00 0.01 -0.00 12 7 -0.01 -0.01 -0.01 0.02 -0.17 -0.15 -0.01 0.20 0.10 13 6 0.00 0.00 0.00 0.03 -0.02 0.02 -0.06 0.06 -0.00 14 6 0.00 -0.00 -0.00 -0.03 0.08 0.03 0.02 -0.12 -0.05 15 1 -0.00 -0.01 -0.01 -0.06 0.05 -0.04 0.07 -0.03 0.05 16 1 -0.00 -0.01 -0.01 -0.04 -0.04 -0.05 0.07 0.04 0.05 17 1 -0.01 0.01 -0.00 -0.12 0.24 0.02 0.18 -0.35 -0.04 18 8 0.00 0.00 0.01 0.04 -0.01 0.02 -0.01 0.02 -0.01 19 1 0.01 -0.02 -0.01 0.11 -0.25 -0.14 -0.02 0.15 0.18 20 1 -0.04 -0.00 -0.06 0.29 0.02 -0.03 -0.16 0.05 0.01 21 1 0.14 0.01 -0.08 0.15 0.03 -0.01 0.31 0.13 -0.07 22 1 -0.12 0.00 -0.02 0.31 0.04 -0.04 0.29 0.13 -0.11 25 26 27 A A A Frequencies -- 908.2051 963.9159 979.2741 Red. masses -- 1.3446 4.1251 1.3839 Frc consts -- 0.6535 2.2582 0.7819 IR Inten -- 0.0941 5.2251 0.7478 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 0.02 -0.00 0.02 -0.00 -0.00 -0.01 2 6 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.00 -0.00 0.01 3 6 -0.01 0.00 -0.01 0.01 -0.03 -0.10 -0.00 -0.00 -0.03 4 6 0.01 -0.01 0.03 -0.07 -0.07 0.03 -0.01 -0.01 0.00 5 6 -0.01 0.01 -0.12 -0.08 0.02 -0.03 -0.00 -0.01 0.07 6 6 -0.00 0.01 0.01 0.02 0.01 0.06 -0.02 0.02 -0.12 7 6 0.02 -0.02 0.11 0.01 0.05 -0.02 0.02 -0.00 0.08 8 1 -0.13 0.06 -0.66 0.06 0.03 0.11 -0.09 0.06 -0.49 9 1 -0.02 0.01 -0.06 -0.02 0.07 -0.35 0.12 -0.08 0.70 10 1 0.13 -0.09 0.67 -0.04 0.10 0.27 -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 0.26 -0.00 0.22 0.04 0.00 0.04 13 6 -0.00 0.01 0.00 0.05 -0.14 -0.08 0.01 -0.01 -0.01 14 6 0.00 -0.01 -0.00 -0.10 0.13 0.01 -0.02 0.01 -0.00 15 1 0.01 -0.01 -0.00 -0.06 0.34 0.15 -0.00 0.06 0.03 16 1 0.00 -0.01 -0.00 0.00 0.32 0.12 0.01 0.06 0.02 17 1 0.01 -0.02 -0.00 0.08 -0.05 -0.02 0.03 -0.04 -0.01 18 8 0.00 0.00 0.01 -0.13 -0.04 -0.15 -0.02 -0.00 -0.02 19 1 -0.01 0.01 -0.00 0.19 -0.11 0.42 0.04 -0.03 0.07 20 1 0.04 0.01 0.06 -0.03 -0.00 -0.06 0.01 0.00 0.03 21 1 -0.12 -0.00 0.06 0.12 0.01 -0.06 -0.04 0.01 0.02 22 1 0.12 -0.00 0.02 -0.07 0.01 -0.02 0.05 -0.00 0.01 28 29 30 A A A Frequencies -- 1014.9773 1018.0192 1053.9887 Red. masses -- 1.6141 1.6853 1.7317 Frc consts -- 0.9797 1.0291 1.1334 IR Inten -- 13.4964 10.9190 7.9055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.00 0.01 0.13 0.02 -0.00 -0.00 0.01 2 6 -0.00 -0.02 -0.01 -0.00 0.05 -0.01 0.00 0.00 -0.01 3 6 -0.01 0.05 -0.02 -0.03 0.00 0.00 -0.00 0.01 0.01 4 6 -0.00 0.00 0.01 -0.05 -0.07 0.00 0.00 0.00 -0.00 5 6 0.02 -0.02 -0.00 0.07 0.04 -0.01 0.01 0.00 -0.00 6 6 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 7 6 -0.01 -0.00 0.01 -0.05 -0.14 0.00 -0.00 -0.01 0.00 8 1 -0.00 -0.00 -0.03 -0.05 -0.15 -0.05 -0.01 -0.00 0.00 9 1 -0.04 -0.01 0.03 0.13 0.07 0.00 0.00 -0.00 -0.00 10 1 0.02 -0.04 -0.02 0.07 0.18 0.00 0.01 -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 0.05 0.01 -0.00 0.02 0.01 -0.04 -0.01 0.00 13 6 0.04 -0.09 -0.00 0.01 -0.03 -0.00 0.12 0.08 -0.11 14 6 0.08 0.07 0.12 0.02 0.02 0.03 -0.09 -0.08 0.11 15 1 -0.08 -0.12 -0.21 -0.02 -0.03 -0.06 -0.20 0.63 0.02 16 1 -0.05 -0.38 -0.16 -0.01 -0.11 -0.05 0.39 -0.39 -0.20 17 1 -0.31 0.65 0.07 -0.09 0.18 0.02 0.23 0.02 -0.30 18 8 -0.03 -0.04 -0.06 -0.01 -0.01 -0.02 -0.02 -0.01 0.03 19 1 -0.13 0.18 -0.04 -0.02 0.03 0.00 0.02 -0.01 -0.04 20 1 -0.25 0.03 0.07 0.60 -0.08 -0.21 -0.02 -0.00 -0.01 21 1 0.09 0.11 -0.00 -0.11 -0.26 -0.05 0.02 0.01 -0.01 22 1 0.15 0.10 -0.06 -0.47 -0.24 0.14 -0.01 0.01 -0.01 31 32 33 A A A Frequencies -- 1066.4741 1108.9254 1158.2550 Red. masses -- 1.5430 1.9847 2.3645 Frc consts -- 1.0340 1.4379 1.8690 IR Inten -- 3.1374 7.7530 15.1158 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 -0.13 -0.07 0.03 3 6 0.01 -0.01 0.03 -0.02 0.01 0.01 -0.09 -0.11 -0.01 4 6 0.01 0.01 -0.00 -0.01 0.09 0.01 0.08 0.20 0.01 5 6 -0.01 0.00 -0.00 0.14 0.10 -0.01 0.02 0.02 0.00 6 6 0.00 -0.01 -0.00 0.05 -0.13 -0.03 -0.02 -0.10 -0.01 7 6 0.01 0.00 0.05 -0.14 -0.04 0.02 0.07 0.05 -0.01 8 1 -0.03 0.03 -0.19 -0.58 0.19 0.13 0.36 -0.11 -0.08 9 1 -0.01 -0.01 -0.01 -0.07 -0.23 -0.01 -0.59 -0.46 0.05 10 1 -0.00 -0.01 0.03 0.14 0.59 0.05 0.03 -0.10 -0.03 11 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 7 -0.01 -0.00 -0.01 0.02 -0.03 -0.00 0.01 0.06 0.03 13 6 -0.01 0.00 0.01 0.01 -0.02 0.00 -0.01 0.00 -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 0.02 0.03 -0.01 -0.00 -0.03 16 1 -0.01 0.03 0.01 -0.01 0.07 0.03 0.00 -0.06 -0.02 17 1 0.00 -0.03 0.01 0.02 -0.05 0.00 -0.02 0.06 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 0.06 0.01 0.05 20 1 -0.28 -0.03 -0.26 -0.16 0.02 0.06 0.33 -0.02 -0.10 21 1 0.63 0.04 -0.28 0.06 0.09 0.01 0.01 -0.10 -0.04 22 1 -0.51 0.10 -0.12 0.16 0.07 -0.06 -0.05 -0.07 0.05 34 35 36 A A A Frequencies -- 1200.3608 1235.5577 1254.3341 Red. masses -- 1.5161 2.9717 2.0621 Frc consts -- 1.2871 2.6729 1.9115 IR Inten -- 6.7876 57.4433 64.1085 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.01 -0.00 -0.00 0.00 0.04 -0.00 -0.01 2 6 -0.12 -0.02 0.03 -0.01 -0.02 0.00 -0.14 -0.02 0.03 3 6 -0.04 -0.07 -0.00 0.13 -0.15 -0.03 0.13 -0.05 -0.04 4 6 0.04 0.06 0.00 0.07 -0.09 -0.02 0.04 -0.06 -0.01 5 6 -0.01 -0.03 -0.00 -0.10 0.05 0.02 -0.07 -0.02 0.01 6 6 0.09 -0.01 -0.02 -0.01 -0.01 -0.00 0.04 -0.01 -0.01 7 6 -0.05 0.04 0.01 -0.01 0.05 0.01 -0.04 0.03 0.01 8 1 -0.34 0.19 0.08 -0.09 0.10 0.03 0.24 -0.13 -0.06 9 1 0.64 0.32 -0.07 0.05 0.03 -0.01 0.14 0.06 -0.02 10 1 0.01 -0.50 -0.06 -0.12 0.64 0.10 -0.09 0.52 0.08 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 0.02 0.05 0.06 -0.08 0.06 -0.02 13 6 -0.01 0.02 -0.00 -0.19 0.21 -0.04 0.10 -0.09 0.03 14 6 0.01 -0.01 0.01 0.09 -0.05 0.05 -0.03 0.00 -0.03 15 1 -0.01 -0.02 -0.02 -0.05 -0.21 -0.24 0.04 0.10 0.13 16 1 -0.00 -0.04 -0.02 -0.06 -0.38 -0.15 0.05 0.18 0.08 17 1 -0.01 0.02 0.00 -0.00 0.10 -0.00 -0.01 -0.03 -0.00 18 8 -0.00 -0.01 -0.01 0.00 -0.05 -0.03 0.01 0.03 0.03 19 1 0.04 -0.02 0.03 0.21 -0.15 0.13 -0.43 0.45 -0.17 20 1 0.13 -0.01 -0.03 0.02 -0.01 -0.02 0.13 -0.02 -0.02 21 1 0.07 -0.01 -0.03 0.02 -0.01 -0.01 0.08 0.02 -0.03 22 1 0.06 -0.00 -0.00 0.02 0.01 -0.00 0.10 0.03 -0.02 37 38 39 A A A Frequencies -- 1284.7397 1307.0228 1400.1404 Red. masses -- 2.5132 4.9528 1.2433 Frc consts -- 2.4440 4.9850 1.4361 IR Inten -- 24.6854 80.9395 33.8637 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 -0.15 0.20 0.06 -0.12 -0.15 0.01 0.00 -0.00 0.00 3 6 -0.10 0.10 0.03 0.19 0.25 0.02 -0.00 0.00 0.00 4 6 0.12 -0.04 -0.02 -0.20 0.12 0.04 0.00 0.00 -0.00 5 6 -0.01 0.05 0.01 0.03 -0.21 -0.03 -0.00 -0.00 -0.00 6 6 -0.04 -0.07 -0.00 0.17 0.06 -0.02 0.00 0.00 -0.00 7 6 0.01 -0.09 -0.01 -0.19 0.05 0.04 -0.00 0.00 0.00 8 1 0.57 -0.41 -0.14 0.55 -0.36 -0.17 0.01 -0.00 -0.00 9 1 0.29 0.13 -0.04 -0.09 -0.11 0.01 0.00 0.00 -0.00 10 1 -0.01 0.13 0.02 0.03 0.08 0.01 -0.00 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 0.04 -0.07 -0.01 0.07 -0.12 -0.01 0.01 -0.01 0.00 13 6 -0.03 0.03 -0.01 -0.09 0.09 -0.03 -0.02 0.02 -0.01 14 6 0.01 0.01 0.00 0.02 0.00 0.01 0.07 -0.12 -0.03 15 1 -0.02 -0.03 -0.04 -0.03 -0.11 -0.11 -0.07 0.61 -0.10 16 1 -0.03 -0.05 -0.03 -0.05 -0.14 -0.07 -0.37 0.32 0.34 17 1 0.01 -0.01 0.01 0.05 -0.03 -0.01 -0.33 0.34 0.04 18 8 -0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 19 1 0.19 -0.24 0.05 0.13 -0.20 0.04 0.03 -0.03 0.01 20 1 -0.09 -0.00 0.04 0.13 -0.02 -0.08 -0.03 0.01 -0.01 21 1 0.09 0.19 0.04 0.04 -0.09 -0.04 -0.03 -0.01 0.02 22 1 0.19 0.15 -0.13 0.02 -0.02 0.01 -0.02 0.00 -0.01 40 41 42 A A A Frequencies -- 1414.8860 1454.9518 1469.3320 Red. masses -- 1.2419 1.9867 1.1428 Frc consts -- 1.4648 2.4779 1.4536 IR Inten -- 3.2261 23.0205 42.7469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 0.02 -0.01 0.05 0.01 0.00 -0.02 -0.02 2 6 0.02 0.01 -0.01 0.04 -0.11 -0.02 0.02 0.03 -0.01 3 6 0.00 -0.00 0.00 -0.12 0.07 0.04 0.03 -0.04 -0.00 4 6 -0.02 0.00 0.00 0.13 0.03 -0.02 -0.03 0.02 0.01 5 6 0.01 0.01 -0.00 -0.00 -0.14 -0.02 0.01 -0.01 -0.00 6 6 -0.00 -0.00 0.00 -0.07 0.03 0.02 0.01 -0.01 -0.00 7 6 -0.00 -0.01 0.00 0.01 0.06 0.00 -0.03 0.01 0.01 8 1 0.00 -0.01 -0.00 -0.01 0.08 0.01 0.10 -0.06 -0.02 9 1 -0.01 -0.01 -0.00 0.25 0.24 -0.01 0.02 -0.00 -0.00 10 1 0.01 -0.04 -0.01 -0.02 0.60 0.08 0.01 -0.03 -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 0.02 -0.02 -0.02 0.03 -0.00 13 6 0.00 0.00 0.01 0.04 -0.04 0.02 0.02 0.01 0.01 14 6 0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.01 0.01 -0.04 15 1 -0.01 0.04 -0.01 0.06 0.05 0.13 0.23 0.23 0.43 16 1 -0.03 0.02 0.02 0.03 -0.03 -0.04 -0.01 -0.29 -0.22 17 1 -0.01 0.01 0.00 -0.09 -0.02 0.10 -0.35 -0.17 0.48 18 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 19 1 0.03 -0.02 0.00 0.30 -0.30 0.08 0.11 -0.10 0.03 20 1 0.52 -0.16 0.05 -0.07 0.04 -0.03 0.06 0.03 0.22 21 1 0.50 0.14 -0.37 0.05 -0.28 -0.16 0.03 0.23 0.07 22 1 0.50 0.08 0.13 0.09 -0.18 0.19 -0.16 -0.05 -0.03 43 44 45 A A A Frequencies -- 1475.0115 1486.6195 1489.3285 Red. masses -- 1.1611 1.4700 1.2321 Frc consts -- 1.4884 1.9141 1.6102 IR Inten -- 42.1260 57.0992 32.8301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 -0.02 -0.02 0.03 0.01 0.01 -0.02 2 6 0.03 0.02 -0.02 0.08 0.05 -0.00 -0.05 -0.02 0.00 3 6 0.00 -0.05 0.00 0.02 -0.09 -0.01 -0.00 0.05 0.00 4 6 -0.02 0.03 0.01 -0.06 0.05 0.02 0.03 -0.03 -0.01 5 6 0.02 -0.04 -0.01 0.04 -0.03 -0.01 -0.02 0.02 0.01 6 6 -0.01 -0.01 0.00 -0.03 -0.04 0.00 0.02 0.02 -0.00 7 6 -0.03 0.02 0.01 -0.05 0.04 0.01 0.02 -0.02 -0.01 8 1 0.14 -0.07 -0.03 0.27 -0.13 -0.06 -0.13 0.06 0.03 9 1 0.10 0.06 -0.01 0.21 0.10 -0.02 -0.12 -0.07 0.01 10 1 0.02 0.07 0.01 0.05 0.04 -0.00 -0.03 -0.05 -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 0.03 -0.00 -0.03 0.05 -0.00 0.03 -0.04 0.01 13 6 0.01 -0.01 0.02 -0.00 -0.00 0.02 -0.04 0.04 -0.01 14 6 -0.01 -0.01 0.02 -0.02 -0.03 -0.01 -0.02 -0.05 -0.02 15 1 -0.11 -0.11 -0.21 0.10 -0.16 0.17 0.22 -0.16 0.39 16 1 0.02 0.17 0.13 0.39 0.22 0.09 0.56 0.19 0.03 17 1 0.17 0.10 -0.25 -0.08 0.31 -0.19 -0.25 0.40 -0.10 18 8 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 19 1 0.11 -0.09 0.02 0.16 -0.13 0.04 -0.06 0.05 -0.01 20 1 0.06 0.12 0.57 0.00 -0.11 -0.37 -0.03 0.07 0.19 21 1 0.14 0.38 0.02 -0.18 -0.06 0.12 0.11 -0.01 -0.09 22 1 -0.31 -0.30 0.09 0.09 0.33 -0.20 -0.02 -0.19 0.13 46 47 48 A A A Frequencies -- 1504.3797 1525.2695 1602.0134 Red. masses -- 1.2562 1.8072 4.9538 Frc consts -- 1.6751 2.4772 7.4907 IR Inten -- 15.2710 172.6079 16.7817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 0.01 0.02 0.01 -0.00 0.01 0.02 -0.00 2 6 -0.03 -0.05 0.01 -0.04 0.05 0.01 -0.06 -0.26 -0.02 3 6 -0.02 0.05 0.01 0.08 -0.00 0.01 0.15 0.19 0.01 4 6 0.05 -0.01 -0.01 0.01 -0.05 -0.01 -0.04 -0.12 -0.01 5 6 -0.03 -0.04 0.00 -0.06 0.04 0.01 0.07 0.29 0.02 6 6 0.03 0.06 0.00 0.11 0.05 -0.01 -0.20 -0.23 0.01 7 6 0.04 -0.03 -0.01 -0.03 -0.05 -0.00 0.04 0.14 0.01 8 1 -0.24 0.12 0.06 -0.08 -0.03 0.01 0.16 0.09 -0.02 9 1 -0.16 -0.04 0.02 -0.28 -0.20 0.03 0.38 0.12 -0.06 10 1 -0.04 0.12 0.02 -0.06 -0.18 -0.01 0.09 -0.35 -0.06 11 35 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 7 -0.02 0.01 -0.01 -0.11 0.09 -0.03 -0.06 0.02 -0.02 13 6 0.01 -0.01 0.01 0.06 -0.06 0.05 0.03 -0.03 0.02 14 6 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 15 1 -0.01 -0.03 -0.01 -0.03 -0.00 -0.05 -0.00 -0.00 0.00 16 1 0.04 0.05 0.03 -0.01 0.08 0.05 0.00 0.04 0.02 17 1 0.02 0.04 -0.05 0.04 0.02 -0.06 -0.00 0.01 -0.01 18 8 -0.00 -0.00 -0.01 -0.02 -0.00 -0.02 -0.00 0.00 -0.00 19 1 0.14 -0.14 0.03 0.54 -0.53 0.12 0.30 -0.32 0.07 20 1 0.42 -0.15 -0.07 -0.20 0.05 -0.05 0.22 -0.03 0.02 21 1 -0.10 0.47 0.26 0.02 -0.24 -0.10 -0.03 0.12 0.06 22 1 -0.22 0.37 -0.34 0.16 -0.10 0.11 -0.18 0.01 -0.05 49 50 51 A A A Frequencies -- 1630.0655 1754.2544 3035.2642 Red. masses -- 5.8392 8.4706 1.0357 Frc consts -- 9.1414 15.3584 5.6216 IR Inten -- 4.6067 208.1863 21.5628 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 -0.00 -0.02 2 6 -0.22 0.12 0.05 0.02 -0.02 -0.00 0.00 0.00 -0.00 3 6 0.22 -0.01 -0.03 -0.02 0.04 0.01 0.00 -0.00 0.00 4 6 -0.23 0.14 0.05 0.02 -0.02 -0.01 -0.00 0.00 -0.00 5 6 0.12 -0.16 -0.04 -0.00 0.02 0.00 -0.00 -0.00 -0.00 6 6 -0.23 0.01 0.04 0.01 -0.01 -0.00 0.00 -0.00 -0.00 7 6 0.34 -0.15 -0.08 -0.02 0.01 0.00 -0.00 -0.00 0.00 8 1 -0.45 0.28 0.13 0.03 -0.01 -0.01 0.01 0.01 -0.00 9 1 0.12 0.26 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 10 1 0.12 0.26 0.01 -0.00 -0.03 -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 -0.04 0.01 -0.01 0.01 -0.08 -0.03 -0.00 0.00 0.00 13 6 0.01 0.02 0.04 0.26 0.36 0.49 0.00 -0.00 -0.00 14 6 0.00 -0.01 -0.00 -0.01 -0.04 -0.04 -0.00 0.00 0.00 15 1 0.00 -0.00 0.00 -0.03 0.03 -0.06 0.00 0.00 -0.00 16 1 0.00 0.02 0.01 -0.08 0.11 0.09 0.00 -0.00 0.00 17 1 0.00 0.01 -0.01 0.14 -0.18 -0.06 -0.00 -0.00 -0.00 18 8 -0.01 -0.01 -0.02 -0.16 -0.21 -0.31 -0.00 -0.00 0.00 19 1 0.16 -0.15 0.01 -0.34 0.35 -0.20 -0.00 0.00 0.00 20 1 -0.11 0.04 0.03 -0.04 -0.00 -0.06 -0.12 -0.49 0.11 21 1 0.06 -0.10 -0.07 -0.07 -0.10 0.01 -0.28 0.16 -0.41 22 1 0.11 -0.07 0.07 0.02 0.01 0.01 -0.15 0.39 0.53 52 53 54 A A A Frequencies -- 3042.1165 3090.7029 3103.6994 Red. masses -- 1.0361 1.0992 1.1011 Frc consts -- 5.6497 6.1862 6.2493 IR Inten -- 6.4806 8.3132 9.6570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.02 -0.04 -0.08 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 -0.01 -0.01 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 -0.02 0.04 0.03 -0.00 -0.00 0.00 -0.08 -0.04 0.01 15 1 0.57 0.07 -0.30 0.01 0.00 -0.00 0.64 0.07 -0.35 16 1 0.06 -0.23 0.36 -0.00 0.00 -0.00 -0.05 0.10 -0.16 17 1 -0.40 -0.28 -0.37 0.01 0.01 0.01 0.41 0.30 0.40 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 0.06 0.24 -0.07 0.00 0.00 -0.00 21 1 0.00 -0.00 0.00 0.37 -0.22 0.51 -0.01 0.01 -0.01 22 1 0.00 -0.00 -0.00 -0.17 0.41 0.54 0.00 -0.01 -0.01 55 56 57 A A A Frequencies -- 3108.7330 3129.8053 3166.7306 Red. masses -- 1.1026 1.1017 1.0873 Frc consts -- 6.2780 6.3584 6.4243 IR Inten -- 12.1199 6.3061 5.0786 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.04 -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 0.40 0.74 0.00 9 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.27 -0.45 -0.10 10 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.11 -0.00 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 -0.02 0.02 -0.09 0.00 0.00 -0.00 15 1 -0.00 -0.00 0.00 -0.15 -0.01 0.06 -0.00 -0.00 0.00 16 1 0.00 -0.00 0.00 0.13 -0.49 0.72 0.00 -0.00 0.00 17 1 -0.00 -0.00 -0.00 0.29 0.21 0.26 0.00 0.00 0.00 18 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 0.19 0.77 -0.18 -0.00 -0.00 0.00 0.01 0.04 -0.01 21 1 -0.30 0.14 -0.42 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 -0.04 0.11 0.17 -0.00 0.00 0.00 -0.00 0.00 0.01 58 59 60 A A A Frequencies -- 3183.0921 3204.2794 3593.7096 Red. masses -- 1.0925 1.0942 1.0758 Frc consts -- 6.5219 6.6193 8.1856 IR Inten -- 11.6422 2.2847 30.0300 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 -0.02 0.00 0.00 -0.08 -0.00 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 0.00 0.01 -0.00 -0.00 -0.00 -0.00 8 1 0.26 0.47 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 9 1 -0.40 0.66 0.15 0.15 -0.26 -0.06 0.00 -0.00 -0.00 10 1 0.30 0.01 -0.05 0.93 0.04 -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 -0.04 -0.05 -0.04 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 0.01 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 0.50 0.66 0.56 20 1 0.01 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 -- 2290.993344 2906.741789 4908.258659 X 0.978402 -0.206189 -0.014689 Y 0.206271 0.978485 0.004355 Z 0.013475 -0.007291 0.999883 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03781 0.02980 0.01765 Rotational constants (GHZ): 0.78775 0.62088 0.36769 Zero-point vibrational energy 451057.5 (Joules/Mol) 107.80532 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.36 95.09 108.36 123.06 207.52 (Kelvin) 242.58 287.96 322.11 396.92 437.85 472.72 524.11 681.91 737.68 746.25 753.37 797.25 846.46 899.71 995.65 1070.18 1123.82 1182.18 1259.84 1306.70 1386.86 1408.96 1460.33 1464.70 1516.45 1534.42 1595.50 1666.47 1727.05 1777.69 1804.71 1848.45 1880.51 2014.49 2035.71 2093.35 2114.04 2122.21 2138.91 2142.81 2164.47 2194.52 2304.94 2345.30 2523.98 4367.07 4376.93 4446.83 4465.53 4472.77 4503.09 4556.22 4579.76 4610.24 5170.55 Zero-point correction= 0.171799 (Hartree/Particle) Thermal correction to Energy= 0.184008 Thermal correction to Enthalpy= 0.184953 Thermal correction to Gibbs Free Energy= 0.131795 Sum of electronic and zero-point Energies= -3053.093346 Sum of electronic and thermal Energies= -3053.081136 Sum of electronic and thermal Enthalpies= -3053.080192 Sum of electronic and thermal Free Energies= -3053.133349 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.467 44.258 111.879 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.162 Rotational 0.889 2.981 31.858 Vibrational 113.690 38.296 37.860 Vibration 1 0.595 1.980 5.038 Vibration 2 0.597 1.970 4.266 Vibration 3 0.599 1.965 4.009 Vibration 4 0.601 1.959 3.760 Vibration 5 0.616 1.909 2.747 Vibration 6 0.625 1.881 2.451 Vibration 7 0.638 1.840 2.132 Vibration 8 0.649 1.805 1.927 Vibration 9 0.678 1.718 1.559 Vibration 10 0.695 1.666 1.393 Vibration 11 0.712 1.618 1.267 Vibration 12 0.738 1.546 1.104 Vibration 13 0.831 1.308 0.727 Vibration 14 0.868 1.222 0.627 Vibration 15 0.874 1.209 0.613 Vibration 16 0.879 1.198 0.602 Vibration 17 0.910 1.131 0.536 Vibration 18 0.946 1.057 0.470 Q Log10(Q) Ln(Q) Total Bot 0.239042D-60 -60.621526 -139.586223 Total V=0 0.251379D+19 18.400329 42.368323 Vib (Bot) 0.868905D-75 -75.061028 -172.834404 Vib (Bot) 1 0.462330D+01 0.664952 1.531108 Vib (Bot) 2 0.312213D+01 0.494451 1.138516 Vib (Bot) 3 0.273631D+01 0.437165 1.006611 Vib (Bot) 4 0.240571D+01 0.381244 0.877846 Vib (Bot) 5 0.140810D+01 0.148634 0.342241 Vib (Bot) 6 0.119583D+01 0.077670 0.178841 Vib (Bot) 7 0.996200D+00 -0.001653 -0.003807 Vib (Bot) 8 0.882076D+00 -0.054494 -0.125477 Vib (Bot) 9 0.698432D+00 -0.155876 -0.358918 Vib (Bot) 10 0.623389D+00 -0.205241 -0.472584 Vib (Bot) 11 0.569190D+00 -0.244743 -0.563541 Vib (Bot) 12 0.501723D+00 -0.299536 -0.689706 Vib (Bot) 13 0.354703D+00 -0.450135 -1.036475 Vib (Bot) 14 0.316919D+00 -0.499052 -1.149109 Vib (Bot) 15 0.311588D+00 -0.506420 -1.166075 Vib (Bot) 16 0.307245D+00 -0.512516 -1.180111 Vib (Bot) 17 0.282093D+00 -0.549608 -1.265519 Vib (Bot) 18 0.256850D+00 -0.590321 -1.359265 Vib (V=0) 0.913750D+04 3.960827 9.120142 Vib (V=0) 1 0.515026D+01 0.711829 1.639046 Vib (V=0) 2 0.366191D+01 0.563708 1.297986 Vib (V=0) 3 0.328162D+01 0.516088 1.188336 Vib (V=0) 4 0.295712D+01 0.470869 1.084217 Vib (V=0) 5 0.199424D+01 0.299777 0.690262 Vib (V=0) 6 0.179615D+01 0.254343 0.585647 Vib (V=0) 7 0.161464D+01 0.208075 0.479110 Vib (V=0) 8 0.151393D+01 0.180106 0.414710 Vib (V=0) 9 0.135896D+01 0.133206 0.306717 Vib (V=0) 10 0.129913D+01 0.113654 0.261697 Vib (V=0) 11 0.125761D+01 0.099547 0.229215 Vib (V=0) 12 0.120833D+01 0.082184 0.189236 Vib (V=0) 13 0.111304D+01 0.046510 0.107092 Vib (V=0) 14 0.109198D+01 0.038214 0.087991 Vib (V=0) 15 0.108914D+01 0.037084 0.085389 Vib (V=0) 16 0.108686D+01 0.036172 0.083289 Vib (V=0) 17 0.107409D+01 0.031040 0.071471 Vib (V=0) 18 0.106211D+01 0.026171 0.060261 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.134424D+09 8.128477 18.716510 Rotational 0.204656D+07 6.311024 14.531671 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000339 -0.000000579 -0.000001376 2 6 0.000002936 -0.000001158 0.000000649 3 6 -0.000008720 0.000001516 0.000007235 4 6 0.000007849 0.000001505 -0.000003259 5 6 -0.000004869 -0.000000361 0.000001431 6 6 0.000001100 0.000000117 0.000003195 7 6 -0.000001246 0.000001646 -0.000001572 8 1 -0.000000312 -0.000000221 0.000000684 9 1 0.000000216 0.000000459 -0.000000282 10 1 0.000001059 0.000000586 0.000000427 11 35 -0.000000935 0.000000015 -0.000000021 12 7 0.000000747 -0.000010780 -0.000003071 13 6 -0.000003103 0.000013818 -0.000002775 14 6 0.000007058 -0.000007170 -0.000001974 15 1 0.000000076 -0.000000279 0.000000074 16 1 0.000000093 0.000001239 0.000000001 17 1 -0.000002947 0.000002145 -0.000001190 18 8 -0.000000162 -0.000004333 0.000002065 19 1 0.000000465 0.000000258 -0.000001324 20 1 0.000000228 0.000000296 0.000000762 21 1 0.000000110 0.000000143 -0.000000435 22 1 0.000000016 0.000001139 0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013818 RMS 0.000003369 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006960 RMS 0.000001856 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 --- 0.00016 0.00167 0.00614 0.00917 0.01504 Eigenvalues --- 0.01635 0.01708 0.01993 0.02053 0.02336 Eigenvalues --- 0.02445 0.02804 0.02846 0.02974 0.04245 Eigenvalues --- 0.05311 0.05672 0.05726 0.05887 0.11083 Eigenvalues --- 0.12036 0.12113 0.12206 0.12392 0.12492 Eigenvalues --- 0.13736 0.13955 0.14120 0.14428 0.15346 Eigenvalues --- 0.18181 0.18941 0.19346 0.19599 0.21863 Eigenvalues --- 0.22615 0.22793 0.23361 0.24758 0.30763 Eigenvalues --- 0.32526 0.33268 0.33484 0.33577 0.33932 Eigenvalues --- 0.34439 0.34669 0.35352 0.35736 0.35958 Eigenvalues --- 0.36250 0.36821 0.40556 0.43438 0.45334 Eigenvalues --- 0.46185 0.46894 0.50387 0.51185 0.81643 Angle between quadratic step and forces= 82.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017111 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84212 0.00000 0.00000 0.00000 0.00000 2.84212 R2 2.06052 -0.00000 0.00000 -0.00000 -0.00000 2.06052 R3 2.06244 0.00000 0.00000 0.00000 0.00000 2.06245 R4 2.06461 -0.00000 0.00000 -0.00001 -0.00001 2.06460 R5 2.65911 -0.00000 0.00000 -0.00001 -0.00001 2.65910 R6 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63592 R7 2.64388 -0.00000 0.00000 -0.00001 -0.00001 2.64387 R8 2.67710 0.00001 0.00000 0.00003 0.00003 2.67713 R9 2.61689 0.00000 0.00000 0.00002 0.00002 2.61691 R10 3.63800 -0.00000 0.00000 -0.00001 -0.00001 3.63799 R11 2.62325 0.00000 0.00000 -0.00000 -0.00000 2.62325 R12 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R13 2.62246 0.00000 0.00000 0.00001 0.00001 2.62247 R14 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R15 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R16 2.61097 0.00001 0.00000 0.00003 0.00003 2.61100 R17 1.90777 -0.00000 0.00000 -0.00000 -0.00000 1.90777 R18 2.86561 0.00001 0.00000 0.00002 0.00002 2.86563 R19 2.29529 -0.00000 0.00000 -0.00001 -0.00001 2.29528 R20 2.06432 -0.00000 0.00000 0.00000 0.00000 2.06432 R21 2.05820 0.00000 0.00000 -0.00000 -0.00000 2.05820 R22 2.06161 -0.00000 0.00000 -0.00001 -0.00001 2.06160 A1 1.92628 -0.00000 0.00000 0.00000 0.00000 1.92629 A2 1.93536 0.00000 0.00000 -0.00001 -0.00001 1.93536 A3 1.93860 -0.00000 0.00000 -0.00000 -0.00000 1.93860 A4 1.90169 0.00000 0.00000 -0.00001 -0.00001 1.90168 A5 1.89110 0.00000 0.00000 0.00001 0.00001 1.89111 A6 1.86917 -0.00000 0.00000 -0.00000 -0.00000 1.86917 A7 2.12233 -0.00000 0.00000 -0.00002 -0.00002 2.12231 A8 2.09436 0.00000 0.00000 0.00002 0.00002 2.09438 A9 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A10 2.07520 0.00000 0.00000 0.00002 0.00002 2.07521 A11 2.11424 -0.00001 0.00000 -0.00004 -0.00004 2.11420 A12 2.09276 0.00000 0.00000 0.00002 0.00002 2.09279 A13 2.13209 -0.00000 0.00000 -0.00002 -0.00002 2.13207 A14 2.09271 0.00000 0.00000 0.00001 0.00001 2.09272 A15 2.05835 -0.00000 0.00000 0.00000 0.00000 2.05835 A16 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A17 2.09799 -0.00000 0.00000 -0.00001 -0.00001 2.09799 A18 2.11332 0.00000 0.00000 0.00000 0.00000 2.11333 A19 2.09397 0.00000 0.00000 0.00001 0.00001 2.09398 A20 2.08914 0.00000 0.00000 0.00000 0.00000 2.08915 A21 2.09999 -0.00000 0.00000 -0.00001 -0.00001 2.09998 A22 2.12630 -0.00000 0.00000 -0.00001 -0.00001 2.12629 A23 2.07001 0.00000 0.00000 0.00001 0.00001 2.07002 A24 2.08670 0.00000 0.00000 -0.00000 -0.00000 2.08670 A25 2.17408 -0.00000 0.00000 -0.00007 -0.00007 2.17401 A26 2.01343 0.00000 0.00000 0.00001 0.00001 2.01344 A27 2.01974 0.00000 0.00000 -0.00001 -0.00001 2.01972 A28 2.00106 -0.00000 0.00000 -0.00002 -0.00002 2.00104 A29 2.14900 -0.00000 0.00000 -0.00002 -0.00002 2.14898 A30 2.13263 0.00000 0.00000 0.00004 0.00004 2.13267 A31 1.89675 0.00000 0.00000 0.00002 0.00002 1.89678 A32 1.89420 -0.00000 0.00000 -0.00001 -0.00001 1.89420 A33 1.98321 -0.00000 0.00000 -0.00004 -0.00004 1.98317 A34 1.88072 0.00000 0.00000 0.00002 0.00002 1.88074 A35 1.89355 0.00000 0.00000 -0.00000 -0.00000 1.89355 A36 1.91278 0.00000 0.00000 0.00001 0.00001 1.91279 D1 2.84401 -0.00000 0.00000 -0.00009 -0.00009 2.84391 D2 -0.27216 -0.00000 0.00000 -0.00013 -0.00013 -0.27229 D3 -1.33015 0.00000 0.00000 -0.00010 -0.00010 -1.33025 D4 1.83686 0.00000 0.00000 -0.00014 -0.00014 1.83673 D5 0.74616 -0.00000 0.00000 -0.00011 -0.00011 0.74605 D6 -2.37001 -0.00000 0.00000 -0.00015 -0.00015 -2.37016 D7 -3.07625 -0.00000 0.00000 -0.00006 -0.00006 -3.07631 D8 0.01763 0.00000 0.00000 -0.00003 -0.00003 0.01760 D9 0.04032 -0.00000 0.00000 -0.00003 -0.00003 0.04029 D10 3.13420 0.00000 0.00000 0.00001 0.00001 3.13420 D11 3.09068 0.00000 0.00000 0.00004 0.00004 3.09073 D12 -0.03071 0.00000 0.00000 0.00005 0.00005 -0.03066 D13 -0.02630 0.00000 0.00000 0.00001 0.00001 -0.02629 D14 3.13550 0.00000 0.00000 0.00002 0.00002 3.13551 D15 -0.02369 0.00000 0.00000 0.00002 0.00002 -0.02367 D16 3.10799 0.00000 0.00000 0.00002 0.00002 3.10801 D17 -3.11817 0.00000 0.00000 -0.00001 -0.00001 -3.11818 D18 0.01350 0.00000 0.00000 -0.00001 -0.00001 0.01350 D19 1.11837 0.00000 0.00000 0.00023 0.00023 1.11859 D20 -2.45115 -0.00000 0.00000 0.00002 0.00002 -2.45112 D21 -2.07141 0.00000 0.00000 0.00026 0.00026 -2.07115 D22 0.64226 0.00000 0.00000 0.00006 0.00006 0.64232 D23 -0.00865 -0.00000 0.00000 -0.00000 -0.00000 -0.00865 D24 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D25 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D26 0.01013 0.00000 0.00000 0.00000 0.00000 0.01013 D27 0.02354 -0.00000 0.00000 -0.00001 -0.00001 0.02353 D28 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13189 D29 -3.12717 -0.00000 0.00000 -0.00002 -0.00002 -3.12719 D30 0.00059 -0.00000 0.00000 -0.00001 -0.00001 0.00058 D31 -0.00606 0.00000 0.00000 0.00001 0.00001 -0.00605 D32 3.11514 -0.00000 0.00000 0.00000 0.00000 3.11515 D33 -3.13373 -0.00000 0.00000 -0.00000 -0.00000 -3.13373 D34 -0.01253 -0.00000 0.00000 -0.00001 -0.00001 -0.01253 D35 3.03444 -0.00000 0.00000 -0.00010 -0.00010 3.03434 D36 -0.14036 -0.00000 0.00000 -0.00015 -0.00015 -0.14050 D37 0.32215 0.00000 0.00000 0.00010 0.00010 0.32225 D38 -2.85265 0.00000 0.00000 0.00005 0.00005 -2.85260 D39 1.81487 -0.00000 0.00000 -0.00065 -0.00065 1.81423 D40 -2.42758 0.00000 0.00000 -0.00061 -0.00061 -2.42819 D41 -0.29499 -0.00000 0.00000 -0.00063 -0.00063 -0.29562 D42 -1.29386 -0.00000 0.00000 -0.00060 -0.00060 -1.29446 D43 0.74687 0.00000 0.00000 -0.00056 -0.00056 0.74631 D44 2.87947 -0.00000 0.00000 -0.00058 -0.00058 2.87888 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000761 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-1.975409D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.504 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4071 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3949 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3991 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4167 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3848 -DE/DX = 0.0 ! ! R10 R(4,11) 1.9251 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3882 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0812 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3877 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0831 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0837 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3817 -DE/DX = 0.0 ! ! R17 R(12,19) 1.0095 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5164 -DE/DX = 0.0 ! ! R19 R(13,18) 1.2146 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0924 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0892 -DE/DX = 0.0 ! ! R22 R(14,17) 1.091 -DE/DX = 0.0 ! ! A1 A(2,1,20) 110.368 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.8881 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.0738 -DE/DX = 0.0 ! ! A4 A(20,1,21) 108.9588 -DE/DX = 0.0 ! ! A5 A(20,1,22) 108.352 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.0957 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.9981 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.3861 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.9 -DE/DX = 0.0 ! ! A11 A(2,3,12) 121.1371 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.9065 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.1597 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.9035 -DE/DX = 0.0 ! ! A15 A(5,4,11) 117.9345 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.7072 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2062 -DE/DX = 0.0 ! ! A18 A(6,5,10) 121.0845 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9758 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.699 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.3204 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.8282 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.6028 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.559 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.5654 -DE/DX = 0.0 ! ! A26 A(3,12,19) 115.3613 -DE/DX = 0.0 ! ! A27 A(13,12,19) 115.7224 -DE/DX = 0.0 ! ! A28 A(12,13,14) 114.6523 -DE/DX = 0.0 ! ! A29 A(12,13,18) 123.1286 -DE/DX = 0.0 ! ! A30 A(14,13,18) 122.1907 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.676 -DE/DX = 0.0 ! ! A32 A(13,14,16) 108.5298 -DE/DX = 0.0 ! ! A33 A(13,14,17) 113.6296 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.7571 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.4924 -DE/DX = 0.0 ! ! A36 A(16,14,17) 109.5945 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 162.9497 -DE/DX = 0.0 ! ! D2 D(20,1,2,7) -15.5939 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -76.212 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 105.2444 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 42.7518 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -135.7918 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -176.2564 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 1.01 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 2.3099 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 179.5763 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 177.0832 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.7593 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -1.5068 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.6507 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.3574 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 178.0745 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -178.6582 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) 0.7737 -DE/DX = 0.0 ! ! D19 D(2,3,12,13) 64.0777 -DE/DX = 0.0 ! ! D20 D(2,3,12,19) -140.4404 -DE/DX = 0.0 ! ! D21 D(4,3,12,13) -118.6831 -DE/DX = 0.0 ! ! D22 D(4,3,12,19) 36.7988 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.4953 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) -179.9773 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -179.9379 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) 0.5801 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 1.349 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.4436 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -179.1738 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) 0.0336 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.347 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 178.4846 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) -179.5495 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.7178 -DE/DX = 0.0 ! ! D35 D(3,12,13,14) 173.8609 -DE/DX = 0.0 ! ! D36 D(3,12,13,18) -8.0418 -DE/DX = 0.0 ! ! D37 D(19,12,13,14) 18.4578 -DE/DX = 0.0 ! ! D38 D(19,12,13,18) -163.4448 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 103.9845 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -139.0901 -DE/DX = 0.0 ! ! D41 D(12,13,14,17) -16.9016 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) -74.1327 -DE/DX = 0.0 ! ! D43 D(18,13,14,16) 42.7927 -DE/DX = 0.0 ! ! D44 D(18,13,14,17) 164.9812 -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 0.957546D+00 0.243384D+01 0.811841D+01 x 0.971829D-01 0.247014D+00 0.823951D+00 y -0.952493D+00 -0.242100D+01 -0.807557D+01 z -0.143710D-01 -0.365273D-01 -0.121842D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.140253D+03 0.207834D+02 0.231246D+02 aniso 0.726027D+02 0.107586D+02 0.119706D+02 xx 0.168234D+03 0.249298D+02 0.277381D+02 yx 0.332455D+01 0.492647D+00 0.548144D+00 yy 0.947688D+02 0.140433D+02 0.156253D+02 zx -0.112021D+01 -0.165998D+00 -0.184697D+00 zy -0.128715D+02 -0.190735D+01 -0.212222D+01 zz 0.157757D+03 0.233771D+02 0.260106D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04171247 -0.00824565 -0.10368779 6 -0.29494663 2.82256002 -0.09540756 6 1.82013338 4.40987054 0.18342562 6 1.44638349 7.02329771 0.32631949 6 -0.93131173 8.10204192 0.15021811 6 -3.00426029 6.53274374 -0.19853923 6 -2.67565707 3.93337512 -0.31084159 1 -4.30798354 2.71755675 -0.53674889 1 -4.87599813 7.34543015 -0.35742728 1 -1.15133207 10.12983566 0.26778512 35 4.29097595 9.23831204 0.81320143 7 4.28687575 3.39892467 0.42845068 6 5.51445067 2.02342578 -1.42039254 6 8.24185708 1.38137146 -0.81979031 1 8.34724131 -0.60502233 -0.26793906 1 9.36148655 1.61783566 -2.53055448 1 9.04542999 2.52465042 0.69593988 8 4.48802748 1.31745296 -3.34819612 1 5.41419669 4.28990052 1.68339710 1 -1.87202570 -0.89299110 0.23237514 1 0.70350741 -0.67459527 -1.90765551 1 1.26539511 -0.64094706 1.36387913 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.957546D+00 0.243384D+01 0.811841D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.957546D+00 0.243384D+01 0.811841D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.140253D+03 0.207834D+02 0.231246D+02 aniso 0.726027D+02 0.107586D+02 0.119706D+02 xx 0.168522D+03 0.249724D+02 0.277855D+02 yx -0.129722D+01 -0.192228D+00 -0.213882D+00 yy 0.157750D+03 0.233762D+02 0.260095D+02 zx 0.298479D+01 0.442300D+00 0.492125D+00 zy 0.121071D+02 0.179409D+01 0.199619D+01 zz 0.944876D+02 0.140016D+02 0.155789D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C9H10Br1N1O1\ANZOVINO\2 1-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C9H10ONBr 6-bromo-2-methylacetanilide\\0,1\C,-0.027 8584504,0.0523371502,-0.0012766456\C,-0.0064818024,0.0274269324,1.5023 512391\C,1.2021331009,-0.0084519639,2.2220781862\C,1.155842091,-0.1102 33789,3.6166847809\C,-0.0401714809,-0.1490950498,4.3136170173\C,-1.229 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THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 1 hours 52 minutes 34.2 seconds. Elapsed time: 0 days 0 hours 7 minutes 4.6 seconds. File lengths (MBytes): RWF= 353 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Thu May 21 14:43:07 2026.