Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/163645/Gau-439198.inp" -scrdir="/scratch/webmo-1704971/163645/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 439199. 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 24-Sep-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 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; ------------------------------------ C8H8ONBr ortho-bromoacetanilide 2 C1 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 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 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 Br 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 8 A10 9 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 4 A12 9 D11 0 H 3 B14 4 A13 5 D12 0 O 2 B15 3 A14 4 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.51841 B2 1.37989 B3 1.40068 B4 1.40187 B5 1.38789 B6 1.38917 B7 1.38964 B8 1.40396 B9 1.92924 B10 1.08163 B11 1.08269 B12 1.08321 B13 1.07827 B14 1.01054 B15 1.21591 B16 1.11864 B17 1.13306 B18 1.13317 A1 113.38155 A2 129.35722 A3 123.12425 A4 120.54585 A5 121.00469 A6 119.3178 A7 117.47459 A8 120.1752 A9 119.65265 A10 119.77916 A11 120.10085 A12 118.37076 A13 114.47466 A14 124.11518 A15 107.70137 A16 109.18489 A17 111.42681 D1 177.9369 D2 1.70933 D3 179.74669 D4 -0.25113 D5 0.00546 D6 0.24937 D7 179.98746 D8 -179.92441 D9 -179.9338 D10 179.76729 D11 -179.92804 D12 -178.94443 D13 -0.87272 D14 165.01739 D15 -76.20099 D16 43.59185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5184 estimate D2E/DX2 ! ! R2 R(1,17) 1.1186 estimate D2E/DX2 ! ! R3 R(1,18) 1.1331 estimate D2E/DX2 ! ! R4 R(1,19) 1.1332 estimate D2E/DX2 ! ! R5 R(2,3) 1.3799 estimate D2E/DX2 ! ! R6 R(2,16) 1.2159 estimate D2E/DX2 ! ! R7 R(3,4) 1.4007 estimate D2E/DX2 ! ! R8 R(3,15) 1.0105 estimate D2E/DX2 ! ! R9 R(4,5) 1.4019 estimate D2E/DX2 ! ! R10 R(4,9) 1.404 estimate D2E/DX2 ! ! R11 R(5,6) 1.3879 estimate D2E/DX2 ! ! R12 R(5,14) 1.0783 estimate D2E/DX2 ! ! R13 R(6,7) 1.3892 estimate D2E/DX2 ! ! R14 R(6,13) 1.0832 estimate D2E/DX2 ! ! R15 R(7,8) 1.3896 estimate D2E/DX2 ! ! R16 R(7,12) 1.0827 estimate D2E/DX2 ! ! R17 R(8,9) 1.3844 estimate D2E/DX2 ! ! R18 R(8,11) 1.0816 estimate D2E/DX2 ! ! R19 R(9,10) 1.9292 estimate D2E/DX2 ! ! A1 A(2,1,17) 107.7014 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.1849 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.4268 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.4683 estimate D2E/DX2 ! ! A5 A(17,1,19) 110.5668 estimate D2E/DX2 ! ! A6 A(18,1,19) 108.4689 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.3816 estimate D2E/DX2 ! ! A8 A(1,2,16) 122.4921 estimate D2E/DX2 ! ! A9 A(3,2,16) 124.1152 estimate D2E/DX2 ! ! A10 A(2,3,4) 129.3572 estimate D2E/DX2 ! ! A11 A(2,3,15) 116.1652 estimate D2E/DX2 ! ! A12 A(4,3,15) 114.4747 estimate D2E/DX2 ! ! A13 A(3,4,5) 123.1242 estimate D2E/DX2 ! ! A14 A(3,4,9) 119.3993 estimate D2E/DX2 ! ! A15 A(5,4,9) 117.4746 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.5459 estimate D2E/DX2 ! ! A17 A(4,5,14) 118.3708 estimate D2E/DX2 ! ! A18 A(6,5,14) 121.0831 estimate D2E/DX2 ! ! A19 A(5,6,7) 121.0047 estimate D2E/DX2 ! ! A20 A(5,6,13) 118.894 estimate D2E/DX2 ! ! A21 A(7,6,13) 120.1009 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.3178 estimate D2E/DX2 ! ! A23 A(6,7,12) 120.9028 estimate D2E/DX2 ! ! A24 A(8,7,12) 119.7792 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.6838 estimate D2E/DX2 ! ! A26 A(7,8,11) 120.6629 estimate D2E/DX2 ! ! A27 A(9,8,11) 119.6526 estimate D2E/DX2 ! ! A28 A(4,9,8) 121.9724 estimate D2E/DX2 ! ! A29 A(4,9,10) 120.1752 estimate D2E/DX2 ! ! A30 A(8,9,10) 117.8524 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 165.0174 estimate D2E/DX2 ! ! D2 D(17,1,2,16) -16.151 estimate D2E/DX2 ! ! D3 D(18,1,2,3) -76.201 estimate D2E/DX2 ! ! D4 D(18,1,2,16) 102.6306 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 43.5918 estimate D2E/DX2 ! ! D6 D(19,1,2,16) -137.5766 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 177.9369 estimate D2E/DX2 ! ! D8 D(1,2,3,15) -1.4001 estimate D2E/DX2 ! ! D9 D(16,2,3,4) -0.8727 estimate D2E/DX2 ! ! D10 D(16,2,3,15) 179.7902 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 1.7093 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -178.8026 estimate D2E/DX2 ! ! D13 D(15,3,4,5) -178.9444 estimate D2E/DX2 ! ! D14 D(15,3,4,9) 0.5437 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 179.7467 estimate D2E/DX2 ! ! D16 D(3,4,5,14) -0.4307 estimate D2E/DX2 ! ! D17 D(9,4,5,6) 0.2494 estimate D2E/DX2 ! ! D18 D(9,4,5,14) -179.928 estimate D2E/DX2 ! ! D19 D(3,4,9,8) -179.5273 estimate D2E/DX2 ! ! D20 D(3,4,9,10) 0.4707 estimate D2E/DX2 ! ! D21 D(5,4,9,8) -0.0105 estimate D2E/DX2 ! ! D22 D(5,4,9,10) 179.9875 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.2511 estimate D2E/DX2 ! ! D24 D(4,5,6,13) 179.9842 estimate D2E/DX2 ! ! D25 D(14,5,6,7) 179.9311 estimate D2E/DX2 ! ! D26 D(14,5,6,13) 0.1665 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0055 estimate D2E/DX2 ! ! D28 D(5,6,7,12) -179.8272 estimate D2E/DX2 ! ! D29 D(13,6,7,8) 179.7673 estimate D2E/DX2 ! ! D30 D(13,6,7,12) -0.0654 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 0.2316 estimate D2E/DX2 ! ! D32 D(6,7,8,11) 179.9222 estimate D2E/DX2 ! ! D33 D(12,7,8,9) -179.9338 estimate D2E/DX2 ! ! D34 D(12,7,8,11) -0.2432 estimate D2E/DX2 ! ! D35 D(7,8,9,4) -0.2307 estimate D2E/DX2 ! ! D36 D(7,8,9,10) 179.7713 estimate D2E/DX2 ! ! D37 D(11,8,9,4) -179.9244 estimate D2E/DX2 ! ! D38 D(11,8,9,10) 0.0776 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= 97 maximum allowed number of steps= 114. 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 1.518412 3 7 0 1.266574 0.000000 2.066024 4 6 0 1.652361 0.038989 3.411964 5 6 0 0.734847 0.052105 4.471786 6 6 0 1.176804 0.085853 5.786990 7 6 0 2.533351 0.102184 6.085839 8 6 0 3.458724 0.084487 5.049278 9 6 0 3.018008 0.055799 3.737264 10 35 0 4.348008 0.039072 2.339846 11 1 0 4.520124 0.097925 5.257085 12 1 0 2.876316 0.125712 7.112500 13 1 0 0.444535 0.095536 6.585133 14 1 0 -0.317771 0.038288 4.238405 15 1 0 2.035425 -0.022162 1.410604 16 8 0 -1.025361 0.020913 2.171577 17 1 0 -1.029445 -0.275504 -0.340128 18 1 0 0.255245 1.039250 -0.372344 19 1 0 0.763995 -0.727335 -0.413960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518412 0.000000 3 N 2.423358 1.379887 0.000000 4 C 3.791216 2.513435 1.400681 0.000000 5 C 4.532062 3.043867 2.464374 1.401865 0.000000 6 C 5.906056 4.428656 3.723039 2.422622 1.387886 7 C 6.592856 5.223954 4.215932 2.815980 2.417084 8 C 6.120876 4.943372 3.703035 2.438404 2.784610 9 C 4.804022 3.746304 2.421504 1.403957 2.398408 10 Br 4.937771 4.425094 3.093823 2.901026 4.195268 11 H 6.933834 5.866752 4.558294 3.410573 3.866150 12 H 7.673112 6.291487 5.298489 3.898660 3.400688 13 H 6.600812 5.087081 4.594260 3.395739 2.133636 14 H 4.250473 2.738759 2.689025 2.136452 1.078268 15 H 2.476540 2.038399 1.010543 2.038607 3.326838 16 O 2.401572 1.215905 2.294459 2.951115 2.896595 17 H 1.118636 2.142389 3.337240 4.622681 5.135617 18 H 1.133063 2.172591 2.836982 4.156134 4.966897 19 H 1.133167 2.201537 2.632854 4.001767 4.947614 6 7 8 9 10 6 C 0.000000 7 C 1.389172 0.000000 8 C 2.398203 1.389635 0.000000 9 C 2.755415 2.398509 1.384353 0.000000 10 Br 4.684178 4.162863 2.852001 1.929238 0.000000 11 H 3.385075 2.152700 1.081635 2.137284 2.922905 12 H 2.155668 1.082686 2.144244 3.378931 4.995158 13 H 1.083210 2.147671 3.382944 3.838580 5.767387 14 H 2.152704 3.397940 3.862844 3.373258 5.037264 15 H 4.461127 4.703320 3.908594 2.526835 2.493046 16 O 4.233788 5.290792 5.328435 4.336061 5.376033 17 H 6.522245 7.357256 7.022745 5.754717 6.016495 18 H 6.300447 6.912018 6.369289 5.048655 5.010693 19 H 6.267652 6.787202 6.145534 4.788166 4.584319 11 12 13 14 15 11 H 0.000000 12 H 2.478999 0.000000 13 H 4.286506 2.488491 0.000000 14 H 4.944340 4.297704 2.468101 0.000000 15 H 4.580782 5.765464 5.414844 3.679354 0.000000 16 O 6.346549 6.296569 4.652487 2.184665 3.154258 17 H 7.890878 8.423633 7.090100 4.644126 3.538739 18 H 7.125009 7.982948 7.023740 4.752818 2.733961 19 H 6.852030 7.863662 7.054535 4.837447 2.332989 16 17 18 19 16 O 0.000000 17 H 2.529138 0.000000 18 H 3.024648 1.838490 0.000000 19 H 3.232131 1.850953 1.838853 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 3.431166 -1.496330 0.014563 2 6 0 2.681077 -0.176352 -0.009903 3 7 0 1.309407 -0.326128 -0.023248 4 6 0 0.308686 0.653776 -0.007329 5 6 0 0.582675 2.028605 -0.008016 6 6 0 -0.451639 2.953971 0.002957 7 6 0 -1.778824 2.543685 0.009629 8 6 0 -2.071085 1.185138 0.005333 9 6 0 -1.039482 0.261994 -0.000638 10 35 0 -1.505272 -1.610170 0.000406 11 1 0 -3.096663 0.841507 0.011631 12 1 0 -2.584422 3.267003 0.015386 13 1 0 -0.209395 4.009746 0.002393 14 1 0 1.613257 2.345660 -0.014313 15 1 0 0.964993 -1.276060 -0.037591 16 8 0 3.249627 0.898348 0.004143 17 1 0 4.497230 -1.286726 -0.251748 18 1 0 3.381695 -1.933407 1.058760 19 1 0 2.979497 -2.242593 -0.708730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9420084 0.6481635 0.3849722 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 835.6613704043 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.09D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 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) = -3013.93853199 A.U. after 15 cycles NFock= 15 Conv=0.51D-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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83560 -62.48983 -56.30960 -56.30579 -56.30573 Alpha occ. eigenvalues -- -19.10689 -14.36697 -10.29324 -10.24474 -10.24304 Alpha occ. eigenvalues -- -10.19800 -10.19540 -10.18675 -10.18585 -10.18303 Alpha occ. eigenvalues -- -8.70819 -6.53897 -6.52694 -6.52659 -2.64939 Alpha occ. eigenvalues -- -2.64598 -2.64561 -2.63609 -2.63604 -1.06024 Alpha occ. eigenvalues -- -0.96424 -0.87976 -0.82120 -0.78103 -0.74743 Alpha occ. eigenvalues -- -0.73116 -0.65401 -0.62206 -0.58872 -0.55403 Alpha occ. eigenvalues -- -0.50498 -0.49551 -0.46956 -0.46819 -0.45220 Alpha occ. eigenvalues -- -0.43303 -0.42522 -0.41920 -0.41257 -0.38637 Alpha occ. eigenvalues -- -0.38033 -0.36603 -0.33055 -0.32757 -0.31344 Alpha occ. eigenvalues -- -0.27279 -0.26334 -0.24011 Alpha virt. eigenvalues -- -0.03754 -0.03139 -0.03059 -0.01019 0.00719 Alpha virt. eigenvalues -- 0.01503 0.01936 0.03131 0.03666 0.03893 Alpha virt. eigenvalues -- 0.04412 0.05387 0.05647 0.06122 0.06735 Alpha virt. eigenvalues -- 0.07323 0.07657 0.08922 0.09453 0.09660 Alpha virt. eigenvalues -- 0.10639 0.10858 0.10938 0.11612 0.13139 Alpha virt. eigenvalues -- 0.13458 0.14128 0.14488 0.14782 0.15648 Alpha virt. eigenvalues -- 0.16156 0.16798 0.17718 0.18082 0.18404 Alpha virt. eigenvalues -- 0.18481 0.19660 0.19800 0.20402 0.20513 Alpha virt. eigenvalues -- 0.21332 0.21904 0.22487 0.22749 0.23289 Alpha virt. eigenvalues -- 0.23839 0.24695 0.25216 0.25862 0.26023 Alpha virt. eigenvalues -- 0.26954 0.27720 0.28751 0.29517 0.29776 Alpha virt. eigenvalues -- 0.30344 0.31039 0.31662 0.32420 0.32983 Alpha virt. eigenvalues -- 0.34528 0.35156 0.36304 0.36972 0.38767 Alpha virt. eigenvalues -- 0.39760 0.41515 0.42851 0.42949 0.44470 Alpha virt. eigenvalues -- 0.44984 0.46702 0.47601 0.48361 0.50032 Alpha virt. eigenvalues -- 0.50120 0.51179 0.52107 0.52355 0.52825 Alpha virt. eigenvalues -- 0.53914 0.55005 0.56443 0.56971 0.56988 Alpha virt. eigenvalues -- 0.57358 0.58977 0.59520 0.60354 0.61942 Alpha virt. eigenvalues -- 0.62411 0.62768 0.63552 0.64189 0.64955 Alpha virt. eigenvalues -- 0.66789 0.66997 0.68178 0.68882 0.69772 Alpha virt. eigenvalues -- 0.71094 0.72555 0.73215 0.75009 0.76199 Alpha virt. eigenvalues -- 0.77198 0.78088 0.79044 0.79326 0.79757 Alpha virt. eigenvalues -- 0.80820 0.82158 0.82339 0.83923 0.84663 Alpha virt. eigenvalues -- 0.85518 0.86526 0.87777 0.89025 0.92497 Alpha virt. eigenvalues -- 0.93819 0.95918 0.96810 0.98469 0.99923 Alpha virt. eigenvalues -- 1.03217 1.04519 1.06955 1.08445 1.08809 Alpha virt. eigenvalues -- 1.11573 1.13080 1.13539 1.13823 1.14722 Alpha virt. eigenvalues -- 1.15053 1.18636 1.21708 1.22541 1.22927 Alpha virt. eigenvalues -- 1.23182 1.26765 1.28284 1.29474 1.29819 Alpha virt. eigenvalues -- 1.31215 1.32054 1.34471 1.35033 1.36779 Alpha virt. eigenvalues -- 1.37246 1.40714 1.41905 1.45226 1.48326 Alpha virt. eigenvalues -- 1.51512 1.52332 1.53861 1.55817 1.56472 Alpha virt. eigenvalues -- 1.58470 1.60397 1.62321 1.65505 1.66443 Alpha virt. eigenvalues -- 1.69414 1.71881 1.73764 1.76637 1.77413 Alpha virt. eigenvalues -- 1.81526 1.82062 1.82947 1.86421 1.87766 Alpha virt. eigenvalues -- 1.89118 1.91916 1.94992 1.95575 1.98425 Alpha virt. eigenvalues -- 1.98580 2.01457 2.02020 2.06396 2.10526 Alpha virt. eigenvalues -- 2.15248 2.16675 2.17107 2.19537 2.20280 Alpha virt. eigenvalues -- 2.24722 2.25203 2.27857 2.31351 2.33302 Alpha virt. eigenvalues -- 2.35878 2.37349 2.41789 2.53255 2.54929 Alpha virt. eigenvalues -- 2.60165 2.61954 2.63409 2.64775 2.66206 Alpha virt. eigenvalues -- 2.67947 2.69149 2.75079 2.75452 2.78218 Alpha virt. eigenvalues -- 2.79202 2.81553 2.82538 2.83085 2.84998 Alpha virt. eigenvalues -- 2.85786 2.86833 2.89458 2.98486 3.03402 Alpha virt. eigenvalues -- 3.04703 3.10242 3.11012 3.11615 3.13287 Alpha virt. eigenvalues -- 3.16438 3.19270 3.21574 3.25105 3.26938 Alpha virt. eigenvalues -- 3.27688 3.27915 3.29461 3.32424 3.33609 Alpha virt. eigenvalues -- 3.35292 3.37389 3.39925 3.41013 3.41829 Alpha virt. eigenvalues -- 3.44040 3.45388 3.46229 3.48397 3.50461 Alpha virt. eigenvalues -- 3.51460 3.54665 3.56112 3.56515 3.58046 Alpha virt. eigenvalues -- 3.58544 3.59828 3.61405 3.64227 3.64650 Alpha virt. eigenvalues -- 3.72882 3.74785 3.76423 3.77337 3.80226 Alpha virt. eigenvalues -- 3.83222 3.85435 3.88471 3.91981 3.92711 Alpha virt. eigenvalues -- 3.94379 3.97085 3.98310 4.06228 4.09810 Alpha virt. eigenvalues -- 4.11381 4.19499 4.31831 4.37844 4.46306 Alpha virt. eigenvalues -- 4.61385 4.71536 4.79277 4.96322 5.04299 Alpha virt. eigenvalues -- 5.04412 5.08598 5.12968 5.26412 5.34992 Alpha virt. eigenvalues -- 5.42814 5.56368 5.72639 6.12312 6.18301 Alpha virt. eigenvalues -- 6.23587 6.27867 6.41006 6.45695 6.82656 Alpha virt. eigenvalues -- 6.91361 6.97759 7.06769 7.24415 7.30224 Alpha virt. eigenvalues -- 7.55838 7.70132 7.88190 23.63832 23.90449 Alpha virt. eigenvalues -- 23.99086 24.00033 24.05217 24.07992 24.11234 Alpha virt. eigenvalues -- 24.16014 35.70194 48.11205 50.03796 289.76532 Alpha virt. eigenvalues -- 289.91054 290.107221020.95400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.026956 -0.312145 -0.066667 -0.120646 0.074910 0.029212 2 C -0.312145 5.048473 0.353554 0.138386 0.085264 0.023350 3 N -0.066667 0.353554 6.826722 -0.328723 -0.062306 0.091211 4 C -0.120646 0.138386 -0.328723 14.642964 0.369033 -0.206082 5 C 0.074910 0.085264 -0.062306 0.369033 10.658204 -1.003213 6 C 0.029212 0.023350 0.091211 -0.206082 -1.003213 8.221283 7 C -0.000360 0.000022 -0.002823 -1.488928 0.557939 0.063977 8 C 0.033602 -0.041573 0.111058 -0.904390 -2.974931 1.169357 9 C -0.146622 -0.355302 0.090331 -5.675304 -2.538016 -2.521901 10 Br -0.010770 0.027331 -0.066124 0.360501 0.155267 0.017672 11 H 0.000053 0.000089 0.001165 -0.043203 -0.006217 0.025849 12 H -0.000019 0.000020 0.000482 0.004851 0.014651 -0.059845 13 H 0.000191 0.001757 -0.000472 0.031023 -0.070426 0.430200 14 H 0.003038 0.004466 -0.002644 -0.115550 0.511569 -0.084303 15 H 0.032915 -0.033725 0.343542 0.085112 0.066387 0.009778 16 O -0.002318 0.457579 0.007359 -0.417441 0.267206 0.131780 17 H 0.443423 -0.067687 0.001978 -0.001862 -0.000680 0.000418 18 H 0.363292 -0.005249 0.001948 -0.003113 0.003381 0.000591 19 H 0.368208 -0.026915 0.000439 0.016605 0.009991 0.000481 7 8 9 10 11 12 1 C -0.000360 0.033602 -0.146622 -0.010770 0.000053 -0.000019 2 C 0.000022 -0.041573 -0.355302 0.027331 0.000089 0.000020 3 N -0.002823 0.111058 0.090331 -0.066124 0.001165 0.000482 4 C -1.488928 -0.904390 -5.675304 0.360501 -0.043203 0.004851 5 C 0.557939 -2.974931 -2.538016 0.155267 -0.006217 0.014651 6 C 0.063977 1.169357 -2.521901 0.017672 0.025849 -0.059845 7 C 5.901096 -0.431841 0.987267 0.071404 -0.031875 0.422277 8 C -0.431841 11.441100 -2.210790 0.203833 0.441014 -0.058636 9 C 0.987267 -2.210790 18.167163 -0.750656 -0.054823 0.015619 10 Br 0.071404 0.203833 -0.750656 35.042737 -0.007280 -0.000067 11 H -0.031875 0.441014 -0.054823 -0.007280 0.562689 -0.005670 12 H 0.422277 -0.058636 0.015619 -0.000067 -0.005670 0.582534 13 H -0.072759 0.026773 -0.010137 -0.000016 -0.000386 -0.005260 14 H 0.033491 -0.007381 0.006532 -0.000847 0.000055 -0.000343 15 H -0.003044 -0.047552 -0.166714 0.049557 -0.000150 0.000003 16 O 0.001323 0.012918 -0.134876 -0.001421 -0.000006 0.000009 17 H -0.000004 -0.000022 0.000521 0.000043 0.000000 -0.000000 18 H -0.000100 -0.000028 -0.002201 -0.000503 0.000000 -0.000000 19 H -0.000025 -0.001664 -0.015941 0.000588 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000191 0.003038 0.032915 -0.002318 0.443423 0.363292 2 C 0.001757 0.004466 -0.033725 0.457579 -0.067687 -0.005249 3 N -0.000472 -0.002644 0.343542 0.007359 0.001978 0.001948 4 C 0.031023 -0.115550 0.085112 -0.417441 -0.001862 -0.003113 5 C -0.070426 0.511569 0.066387 0.267206 -0.000680 0.003381 6 C 0.430200 -0.084303 0.009778 0.131780 0.000418 0.000591 7 C -0.072759 0.033491 -0.003044 0.001323 -0.000004 -0.000100 8 C 0.026773 -0.007381 -0.047552 0.012918 -0.000022 -0.000028 9 C -0.010137 0.006532 -0.166714 -0.134876 0.000521 -0.002201 10 Br -0.000016 -0.000847 0.049557 -0.001421 0.000043 -0.000503 11 H -0.000386 0.000055 -0.000150 -0.000006 0.000000 0.000000 12 H -0.005260 -0.000343 0.000003 0.000009 -0.000000 -0.000000 13 H 0.583131 -0.004789 0.000026 0.000023 0.000000 -0.000000 14 H -0.004789 0.501929 -0.000155 -0.004083 0.000040 -0.000006 15 H 0.000026 -0.000155 0.431557 0.006869 -0.000471 -0.000084 16 O 0.000023 -0.004083 0.006869 8.138958 0.004183 -0.000251 17 H 0.000000 0.000040 -0.000471 0.004183 0.505065 -0.020759 18 H -0.000000 -0.000006 -0.000084 -0.000251 -0.020759 0.536808 19 H -0.000000 0.000010 0.003065 0.002917 -0.022613 -0.029176 19 1 C 0.368208 2 C -0.026915 3 N 0.000439 4 C 0.016605 5 C 0.009991 6 C 0.000481 7 C -0.000025 8 C -0.001664 9 C -0.015941 10 Br 0.000588 11 H -0.000000 12 H 0.000000 13 H -0.000000 14 H 0.000010 15 H 0.003065 16 O 0.002917 17 H -0.022613 18 H -0.029176 19 H 0.560121 Mulliken charges: 1 1 C -0.716252 2 C 0.702301 3 N -0.300031 4 C -0.343233 5 C -0.118012 6 C -0.339815 7 C -0.007038 8 C -0.760848 9 C 1.315852 10 Br -0.091251 11 H 0.118698 12 H 0.089394 13 H 0.091121 14 H 0.158971 15 H 0.223085 16 O -0.470728 17 H 0.158427 18 H 0.155451 19 H 0.133908 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.268465 2 C 0.702301 3 N -0.076947 4 C -0.343233 5 C 0.040959 6 C -0.248694 7 C 0.082357 8 C -0.642150 9 C 1.315852 10 Br -0.091251 16 O -0.470728 Electronic spatial extent (au): = 2637.6594 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2588 Y= -1.4411 Z= 0.0055 Tot= 1.9135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.7984 YY= -70.8590 ZZ= -80.3714 XY= -10.8763 XZ= -0.0364 YZ= -0.0286 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7888 YY= 6.1506 ZZ= -3.3618 XY= -10.8763 XZ= -0.0364 YZ= -0.0286 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -69.4637 YYY= -37.3349 ZZZ= 0.6539 XYY= -16.3180 XXY= -40.1307 XXZ= -0.3123 XZZ= -6.2819 YZZ= -24.0548 YYZ= -0.1346 XYZ= -0.5022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1920.0099 YYYY= -1208.2091 ZZZZ= -99.5287 XXXY= -41.4400 XXXZ= -5.4966 YYYX= 75.6989 YYYZ= 1.1984 ZZZX= 2.3595 ZZZY= -1.4015 XXYY= -519.6005 XXZZ= -336.6199 YYZZ= -255.6374 XXYZ= -1.4238 YYXZ= 0.0437 ZZXY= 29.8654 N-N= 8.356613704043D+02 E-N=-8.848173141061D+03 KE= 3.009191735325D+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 0.002854578 0.000724562 -0.016141536 2 6 0.001003807 0.000746959 0.000144433 3 7 0.000125052 -0.000160317 0.000023639 4 6 0.000088328 -0.000606812 0.000008593 5 6 -0.000053133 0.000446615 0.000058350 6 6 -0.000185069 -0.000233075 -0.000052945 7 6 0.000123906 -0.000247460 0.000032317 8 6 0.000066284 0.000532344 0.000045484 9 6 -0.000083365 -0.000005293 -0.000060422 10 35 0.000001331 -0.000077150 0.000013978 11 1 -0.000032678 -0.000103520 -0.000002181 12 1 -0.000014654 0.000044018 -0.000036660 13 1 0.000024410 0.000098045 -0.000018491 14 1 0.000025921 -0.000053829 0.000028678 15 1 -0.000226129 0.000126739 0.000235325 16 8 -0.000012322 -0.000175131 -0.000471181 17 1 0.018702816 0.004900972 0.003569292 18 1 -0.005617700 -0.021523407 0.005908038 19 1 -0.016791383 0.015565738 0.006715289 ------------------------------------------------------------------- Cartesian Forces: Max 0.021523407 RMS 0.005553452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023765906 RMS 0.004159708 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00522 0.01111 0.01683 0.01822 0.01943 Eigenvalues --- 0.01958 0.02078 0.02149 0.02168 0.02215 Eigenvalues --- 0.02229 0.02241 0.02244 0.02265 0.07221 Eigenvalues --- 0.07581 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16894 Eigenvalues --- 0.22000 0.22000 0.22490 0.24480 0.24995 Eigenvalues --- 0.24999 0.25000 0.25000 0.30265 0.30275 Eigenvalues --- 0.30520 0.31703 0.35609 0.35672 0.35798 Eigenvalues --- 0.36204 0.42034 0.42618 0.45508 0.45882 Eigenvalues --- 0.45894 0.46531 0.47509 0.48072 0.49123 Eigenvalues --- 0.97221 RFO step: Lambda=-4.93992025D-03 EMin= 5.22385953D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01516791 RMS(Int)= 0.00018140 Iteration 2 RMS(Cart)= 0.00023771 RMS(Int)= 0.00002570 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86938 -0.00005 0.00000 -0.00017 -0.00017 2.86921 R2 2.11392 -0.01950 0.00000 -0.06058 -0.06058 2.05334 R3 2.14118 -0.02295 0.00000 -0.07458 -0.07458 2.06659 R4 2.14137 -0.02377 0.00000 -0.07726 -0.07726 2.06411 R5 2.60761 -0.00002 0.00000 -0.00003 -0.00003 2.60758 R6 2.29773 -0.00025 0.00000 -0.00025 -0.00025 2.29748 R7 2.64690 -0.00000 0.00000 -0.00000 -0.00000 2.64690 R8 1.90965 -0.00033 0.00000 -0.00071 -0.00071 1.90894 R9 2.64914 0.00007 0.00000 0.00014 0.00014 2.64929 R10 2.65309 -0.00005 0.00000 -0.00012 -0.00012 2.65297 R11 2.62272 -0.00007 0.00000 -0.00015 -0.00015 2.62257 R12 2.03763 -0.00003 0.00000 -0.00009 -0.00009 2.03755 R13 2.62515 0.00012 0.00000 0.00025 0.00024 2.62540 R14 2.04697 -0.00003 0.00000 -0.00008 -0.00008 2.04689 R15 2.62603 -0.00001 0.00000 -0.00002 -0.00002 2.62601 R16 2.04598 -0.00004 0.00000 -0.00011 -0.00011 2.04587 R17 2.61605 0.00004 0.00000 0.00008 0.00008 2.61613 R18 2.04399 -0.00003 0.00000 -0.00009 -0.00009 2.04390 R19 3.64573 -0.00001 0.00000 -0.00005 -0.00005 3.64568 A1 1.87974 0.00278 0.00000 0.01653 0.01643 1.89617 A2 1.90564 0.00167 0.00000 0.01015 0.01006 1.91570 A3 1.94476 0.00228 0.00000 0.01415 0.01405 1.95882 A4 1.91058 -0.00224 0.00000 -0.01431 -0.01439 1.89619 A5 1.92975 -0.00260 0.00000 -0.01581 -0.01593 1.91383 A6 1.89314 -0.00189 0.00000 -0.01079 -0.01087 1.88227 A7 1.97888 0.00097 0.00000 0.00387 0.00386 1.98274 A8 2.13789 -0.00095 0.00000 -0.00368 -0.00369 2.13420 A9 2.16622 -0.00002 0.00000 -0.00002 -0.00004 2.16618 A10 2.25771 -0.00012 0.00000 -0.00053 -0.00053 2.25718 A11 2.02747 0.00009 0.00000 0.00045 0.00045 2.02791 A12 1.99796 0.00003 0.00000 0.00005 0.00005 1.99801 A13 2.14892 -0.00003 0.00000 -0.00009 -0.00010 2.14882 A14 2.08391 0.00001 0.00000 0.00007 0.00006 2.08397 A15 2.05032 0.00002 0.00000 0.00008 0.00007 2.05039 A16 2.10392 -0.00000 0.00000 -0.00001 -0.00001 2.10391 A17 2.06596 0.00002 0.00000 0.00014 0.00014 2.06610 A18 2.11330 -0.00002 0.00000 -0.00013 -0.00013 2.11317 A19 2.11193 -0.00002 0.00000 -0.00006 -0.00007 2.11186 A20 2.07509 0.00002 0.00000 0.00009 0.00009 2.07518 A21 2.09616 0.00000 0.00000 -0.00001 -0.00002 2.09614 A22 2.08249 0.00001 0.00000 0.00008 0.00008 2.08257 A23 2.11015 -0.00001 0.00000 -0.00004 -0.00004 2.11011 A24 2.09054 -0.00001 0.00000 -0.00003 -0.00003 2.09051 A25 2.08888 -0.00002 0.00000 -0.00007 -0.00007 2.08880 A26 2.10596 0.00001 0.00000 0.00004 0.00004 2.10600 A27 2.08833 0.00001 0.00000 0.00005 0.00005 2.08838 A28 2.12882 0.00001 0.00000 0.00001 0.00001 2.12883 A29 2.09745 0.00001 0.00000 0.00005 0.00005 2.09751 A30 2.05691 -0.00002 0.00000 -0.00007 -0.00007 2.05685 D1 2.88010 -0.00006 0.00000 -0.00802 -0.00800 2.87210 D2 -0.28189 0.00009 0.00000 0.00119 0.00120 -0.28069 D3 -1.32996 -0.00023 0.00000 -0.01003 -0.01002 -1.33998 D4 1.79124 -0.00007 0.00000 -0.00082 -0.00082 1.79042 D5 0.76082 -0.00006 0.00000 -0.00797 -0.00798 0.75284 D6 -2.40116 0.00009 0.00000 0.00124 0.00122 -2.39994 D7 3.10558 -0.00001 0.00000 0.00115 0.00115 3.10674 D8 -0.02444 0.00007 0.00000 0.00456 0.00456 -0.01987 D9 -0.01523 -0.00016 0.00000 -0.00819 -0.00819 -0.02343 D10 3.13793 -0.00008 0.00000 -0.00478 -0.00478 3.13315 D11 0.02983 -0.00012 0.00000 -0.00505 -0.00505 0.02478 D12 -3.12069 0.00005 0.00000 0.00199 0.00199 -3.11870 D13 -3.12317 -0.00019 0.00000 -0.00841 -0.00841 -3.13158 D14 0.00949 -0.00002 0.00000 -0.00137 -0.00137 0.00812 D15 3.13717 0.00006 0.00000 0.00287 0.00287 3.14004 D16 -0.00752 0.00012 0.00000 0.00509 0.00509 -0.00242 D17 0.00435 -0.00010 0.00000 -0.00405 -0.00405 0.00030 D18 -3.14034 -0.00004 0.00000 -0.00182 -0.00182 3.14103 D19 -3.13334 -0.00016 0.00000 -0.00623 -0.00623 -3.13957 D20 0.00821 -0.00016 0.00000 -0.00653 -0.00653 0.00169 D21 -0.00018 0.00000 0.00000 0.00042 0.00042 0.00024 D22 3.14137 -0.00000 0.00000 0.00012 0.00012 3.14149 D23 -0.00438 0.00010 0.00000 0.00365 0.00365 -0.00074 D24 3.14132 0.00001 0.00000 0.00042 0.00042 -3.14145 D25 3.14039 0.00003 0.00000 0.00136 0.00136 -3.14144 D26 0.00291 -0.00005 0.00000 -0.00187 -0.00187 0.00104 D27 0.00010 0.00001 0.00000 0.00052 0.00052 0.00061 D28 -3.13858 -0.00006 0.00000 -0.00211 -0.00211 -3.14069 D29 3.13753 0.00010 0.00000 0.00378 0.00378 3.14131 D30 -0.00114 0.00003 0.00000 0.00115 0.00115 0.00001 D31 0.00404 -0.00011 0.00000 -0.00411 -0.00411 -0.00007 D32 3.14023 0.00003 0.00000 0.00088 0.00088 3.14112 D33 -3.14044 -0.00004 0.00000 -0.00151 -0.00151 3.14123 D34 -0.00425 0.00010 0.00000 0.00348 0.00348 -0.00076 D35 -0.00403 0.00010 0.00000 0.00367 0.00367 -0.00035 D36 3.13760 0.00011 0.00000 0.00397 0.00397 3.14157 D37 -3.14027 -0.00003 0.00000 -0.00127 -0.00127 -3.14155 D38 0.00135 -0.00003 0.00000 -0.00098 -0.00098 0.00037 Item Value Threshold Converged? Maximum Force 0.023766 0.000450 NO RMS Force 0.004160 0.000300 NO Maximum Displacement 0.071340 0.001800 NO RMS Displacement 0.015105 0.001200 NO Predicted change in Energy=-2.512100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001841 0.002214 -0.000541 2 6 0 0.003488 0.000839 1.517771 3 7 0 1.269853 -0.001173 2.065820 4 6 0 1.654482 0.034909 3.412172 5 6 0 0.735820 0.052546 4.471034 6 6 0 1.176452 0.086515 5.786591 7 6 0 2.532850 0.102958 6.086713 8 6 0 3.459247 0.085775 5.051073 9 6 0 3.019756 0.052531 3.738711 10 35 0 4.351158 0.030001 2.342744 11 1 0 4.520404 0.098487 5.259910 12 1 0 2.874791 0.128619 7.113605 13 1 0 0.443468 0.099345 6.583973 14 1 0 -0.316562 0.039900 4.236732 15 1 0 2.038956 -0.019518 1.411156 16 8 0 -1.022013 0.012983 2.170691 17 1 0 -0.995789 -0.270402 -0.344642 18 1 0 0.233511 1.004163 -0.370212 19 1 0 0.733710 -0.689584 -0.417023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518322 0.000000 3 N 2.426328 1.379871 0.000000 4 C 3.793558 2.513105 1.400679 0.000000 5 C 4.532291 3.043147 2.464372 1.401942 0.000000 6 C 5.906469 4.427867 3.722975 2.422611 1.387804 7 C 6.594655 5.223345 4.215873 2.815907 2.417080 8 C 6.124126 4.943046 3.703072 2.438393 2.784709 9 C 4.807763 3.746081 2.421489 1.403892 2.398471 10 Br 4.943719 4.425344 3.093881 2.900993 4.195330 11 H 6.937745 5.866486 4.558313 3.410525 3.866201 12 H 7.674768 6.290792 5.298377 3.898531 3.400613 13 H 6.600270 5.086225 4.594205 3.395738 2.133582 14 H 4.249112 2.738011 2.689100 2.136572 1.078223 15 H 2.481575 2.038360 1.010169 2.038344 3.326592 16 O 2.398982 1.215773 2.294308 2.950488 2.895362 17 H 1.086581 2.130894 3.319028 4.607689 5.127719 18 H 1.093595 2.150360 2.831776 4.155121 4.959390 19 H 1.092280 2.180215 2.631705 4.004428 4.944073 6 7 8 9 10 6 C 0.000000 7 C 1.389301 0.000000 8 C 2.398362 1.389625 0.000000 9 C 2.755492 2.398486 1.384396 0.000000 10 Br 4.684233 4.162797 2.851958 1.929213 0.000000 11 H 3.385195 2.152672 1.081586 2.137311 2.922874 12 H 2.155712 1.082630 2.144169 3.378862 4.995047 13 H 1.083166 2.147742 3.383030 3.838616 5.767398 14 H 2.152517 3.397875 3.862899 3.373308 5.037351 15 H 4.460896 4.703166 3.908620 2.526792 2.493308 16 O 4.232421 5.289648 5.327625 4.335453 5.375952 17 H 6.514449 7.345272 7.006279 5.736085 5.991838 18 H 6.295827 6.913104 6.374883 5.054900 5.026344 19 H 6.267629 6.794381 6.158718 4.800716 4.606522 11 12 13 14 15 11 H 0.000000 12 H 2.478938 0.000000 13 H 4.286555 2.488514 0.000000 14 H 4.944347 4.297558 2.467939 0.000000 15 H 4.580875 5.765283 5.414587 3.679114 0.000000 16 O 6.345783 6.295304 4.651038 2.183326 3.153963 17 H 7.872450 8.412256 7.086176 4.641834 3.515031 18 H 7.134140 7.984387 7.015944 4.738809 2.735109 19 H 6.869328 7.871724 7.051283 4.826246 2.344119 16 17 18 19 16 O 0.000000 17 H 2.531382 0.000000 18 H 3.002493 1.770974 0.000000 19 H 3.205062 1.781044 1.766683 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 3.435928 -1.493506 0.020007 2 6 0 2.680380 -0.176807 -0.007411 3 7 0 1.308785 -0.327053 -0.021393 4 6 0 0.308263 0.653106 -0.009182 5 6 0 0.582769 2.027909 -0.007835 6 6 0 -0.451171 2.953576 0.002677 7 6 0 -1.778579 2.543610 0.011215 8 6 0 -2.071297 1.185165 0.009908 9 6 0 -1.039937 0.261720 0.000063 10 35 0 -1.506366 -1.610259 -0.001235 11 1 0 -3.096934 0.841874 0.016880 12 1 0 -2.583896 3.267142 0.018571 13 1 0 -0.208659 4.009245 0.003324 14 1 0 1.613375 2.344732 -0.014323 15 1 0 0.964354 -1.276650 -0.030075 16 8 0 3.248565 0.898023 -0.004378 17 1 0 4.472719 -1.304614 -0.244648 18 1 0 3.403955 -1.917239 1.027667 19 1 0 3.009758 -2.228892 -0.666042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9426449 0.6477878 0.3848719 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 836.0195294837 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.08D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163645/Gau-439199.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000044 -0.000023 -0.000073 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) = -3013.94107482 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001059628 0.000580059 0.000014681 2 6 -0.000111333 -0.000849408 -0.000237349 3 7 -0.000200127 0.000032990 -0.000272726 4 6 0.000042866 0.000017751 0.000065015 5 6 -0.000025363 0.000102977 0.000047809 6 6 -0.000021180 -0.000038572 -0.000029138 7 6 0.000043183 0.000008244 -0.000012503 8 6 -0.000002750 0.000009284 0.000048210 9 6 -0.000055934 -0.000040945 -0.000046495 10 35 0.000003010 -0.000020274 0.000003537 11 1 -0.000003544 -0.000013251 0.000000427 12 1 -0.000002121 0.000014657 0.000002255 13 1 0.000005882 0.000011613 0.000001384 14 1 0.000017080 -0.000040552 -0.000003982 15 1 0.000041796 0.000112204 -0.000041941 16 8 -0.000074588 0.000372469 0.000114090 17 1 -0.000319723 -0.000195859 0.000068602 18 1 -0.000264629 0.000049221 0.000108165 19 1 -0.000132153 -0.000112608 0.000169957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059628 RMS 0.000224165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371420 RMS 0.000107290 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.54D-03 DEPred=-2.51D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D-01 3.9188D-01 Trust test= 1.01D+00 RLast= 1.31D-01 DXMaxT set to 3.92D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00522 0.01114 0.01682 0.01822 0.01944 Eigenvalues --- 0.01958 0.02078 0.02149 0.02168 0.02216 Eigenvalues --- 0.02229 0.02241 0.02244 0.02264 0.07058 Eigenvalues --- 0.07434 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16098 0.16894 Eigenvalues --- 0.22000 0.22000 0.22490 0.24481 0.24997 Eigenvalues --- 0.25000 0.25000 0.25007 0.30190 0.30273 Eigenvalues --- 0.30644 0.32113 0.35609 0.35672 0.35798 Eigenvalues --- 0.36204 0.42033 0.42618 0.45508 0.45883 Eigenvalues --- 0.45894 0.46531 0.47509 0.48072 0.49126 Eigenvalues --- 0.97222 RFO step: Lambda=-2.20916408D-05 EMin= 5.22144245D-03 Quartic linear search produced a step of -0.00457. Iteration 1 RMS(Cart)= 0.00660814 RMS(Int)= 0.00003701 Iteration 2 RMS(Cart)= 0.00005235 RMS(Int)= 0.00001130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86921 -0.00036 0.00000 -0.00119 -0.00119 2.86803 R2 2.05334 0.00032 0.00028 0.00042 0.00070 2.05404 R3 2.06659 -0.00005 0.00034 -0.00088 -0.00054 2.06606 R4 2.06411 -0.00008 0.00035 -0.00102 -0.00067 2.06344 R5 2.60758 -0.00024 0.00000 -0.00048 -0.00048 2.60710 R6 2.29748 0.00013 0.00000 0.00013 0.00013 2.29761 R7 2.64690 0.00007 0.00000 0.00016 0.00016 2.64706 R8 1.90894 0.00006 0.00000 0.00012 0.00012 1.90906 R9 2.64929 0.00002 -0.00000 0.00006 0.00006 2.64934 R10 2.65297 -0.00004 0.00000 -0.00009 -0.00009 2.65288 R11 2.62257 -0.00001 0.00000 -0.00002 -0.00002 2.62255 R12 2.03755 -0.00002 0.00000 -0.00004 -0.00004 2.03750 R13 2.62540 0.00002 -0.00000 0.00005 0.00005 2.62545 R14 2.04689 -0.00000 0.00000 -0.00001 -0.00001 2.04688 R15 2.62601 -0.00003 0.00000 -0.00007 -0.00007 2.62594 R16 2.04587 0.00000 0.00000 0.00000 0.00000 2.04588 R17 2.61613 0.00003 -0.00000 0.00006 0.00006 2.61618 R18 2.04390 -0.00000 0.00000 -0.00001 -0.00001 2.04389 R19 3.64568 0.00000 0.00000 0.00000 0.00000 3.64569 A1 1.89617 -0.00029 -0.00008 -0.00233 -0.00241 1.89376 A2 1.91570 -0.00001 -0.00005 0.00053 0.00048 1.91618 A3 1.95882 -0.00012 -0.00006 -0.00043 -0.00049 1.95832 A4 1.89619 0.00008 0.00007 -0.00007 -0.00000 1.89619 A5 1.91383 0.00008 0.00007 -0.00059 -0.00052 1.91331 A6 1.88227 0.00028 0.00005 0.00293 0.00298 1.88525 A7 1.98274 -0.00037 -0.00002 -0.00151 -0.00159 1.98116 A8 2.13420 0.00025 0.00002 0.00089 0.00085 2.13505 A9 2.16618 0.00012 0.00000 0.00041 0.00035 2.16653 A10 2.25718 0.00005 0.00000 0.00020 0.00021 2.25739 A11 2.02791 -0.00003 -0.00000 -0.00014 -0.00014 2.02777 A12 1.99801 -0.00002 -0.00000 -0.00010 -0.00010 1.99790 A13 2.14882 0.00006 0.00000 0.00022 0.00022 2.14904 A14 2.08397 -0.00005 -0.00000 -0.00021 -0.00021 2.08376 A15 2.05039 -0.00000 -0.00000 -0.00001 -0.00001 2.05038 A16 2.10391 -0.00001 0.00000 -0.00004 -0.00004 2.10388 A17 2.06610 -0.00000 -0.00000 -0.00003 -0.00003 2.06607 A18 2.11317 0.00001 0.00000 0.00007 0.00007 2.11324 A19 2.11186 0.00001 0.00000 0.00004 0.00004 2.11190 A20 2.07518 0.00000 -0.00000 0.00002 0.00002 2.07520 A21 2.09614 -0.00001 0.00000 -0.00006 -0.00006 2.09608 A22 2.08257 -0.00000 -0.00000 -0.00002 -0.00002 2.08255 A23 2.11011 0.00000 0.00000 0.00000 0.00000 2.11011 A24 2.09051 0.00000 0.00000 0.00002 0.00002 2.09053 A25 2.08880 -0.00000 0.00000 -0.00002 -0.00002 2.08879 A26 2.10600 0.00000 -0.00000 0.00001 0.00001 2.10601 A27 2.08838 0.00000 -0.00000 0.00001 0.00001 2.08839 A28 2.12883 0.00001 -0.00000 0.00004 0.00004 2.12888 A29 2.09751 0.00000 -0.00000 0.00000 0.00000 2.09751 A30 2.05685 -0.00001 0.00000 -0.00005 -0.00005 2.05680 D1 2.87210 0.00001 0.00004 -0.00332 -0.00329 2.86881 D2 -0.28069 -0.00021 -0.00001 -0.02301 -0.02302 -0.30371 D3 -1.33998 -0.00007 0.00005 -0.00448 -0.00444 -1.34442 D4 1.79042 -0.00029 0.00000 -0.02417 -0.02417 1.76625 D5 0.75284 0.00020 0.00004 -0.00071 -0.00068 0.75217 D6 -2.39994 -0.00003 -0.00001 -0.02040 -0.02041 -2.42035 D7 3.10674 -0.00016 -0.00001 -0.01261 -0.01262 3.09412 D8 -0.01987 -0.00011 -0.00002 -0.00961 -0.00963 -0.02950 D9 -0.02343 0.00007 0.00004 0.00749 0.00752 -0.01590 D10 3.13315 0.00012 0.00002 0.01050 0.01052 -3.13952 D11 0.02478 -0.00004 0.00002 -0.00261 -0.00258 0.02220 D12 -3.11870 -0.00004 -0.00001 -0.00220 -0.00221 -3.12091 D13 -3.13158 -0.00009 0.00004 -0.00557 -0.00554 -3.13711 D14 0.00812 -0.00009 0.00001 -0.00517 -0.00516 0.00296 D15 3.14004 0.00002 -0.00001 0.00081 0.00080 3.14084 D16 -0.00242 0.00003 -0.00002 0.00132 0.00130 -0.00112 D17 0.00030 0.00001 0.00002 0.00042 0.00043 0.00074 D18 3.14103 0.00002 0.00001 0.00093 0.00094 -3.14122 D19 -3.13957 -0.00002 0.00003 -0.00092 -0.00089 -3.14046 D20 0.00169 -0.00003 0.00003 -0.00138 -0.00135 0.00034 D21 0.00024 -0.00001 -0.00000 -0.00054 -0.00054 -0.00031 D22 3.14149 -0.00002 -0.00000 -0.00100 -0.00100 3.14049 D23 -0.00074 0.00000 -0.00002 0.00018 0.00016 -0.00057 D24 -3.14145 -0.00001 -0.00000 -0.00030 -0.00031 3.14143 D25 -3.14144 -0.00001 -0.00001 -0.00035 -0.00035 3.14140 D26 0.00104 -0.00002 0.00001 -0.00083 -0.00082 0.00021 D27 0.00061 -0.00001 -0.00000 -0.00067 -0.00067 -0.00006 D28 -3.14069 -0.00001 0.00001 -0.00043 -0.00042 -3.14111 D29 3.14131 -0.00000 -0.00002 -0.00018 -0.00019 3.14112 D30 0.00001 0.00000 -0.00001 0.00006 0.00005 0.00007 D31 -0.00007 0.00001 0.00002 0.00054 0.00056 0.00049 D32 3.14112 0.00002 -0.00000 0.00076 0.00076 -3.14131 D33 3.14123 0.00001 0.00001 0.00031 0.00032 3.14155 D34 -0.00076 0.00001 -0.00002 0.00053 0.00051 -0.00025 D35 -0.00035 -0.00000 -0.00002 0.00007 0.00005 -0.00030 D36 3.14157 0.00001 -0.00002 0.00052 0.00050 -3.14112 D37 -3.14155 -0.00000 0.00001 -0.00015 -0.00014 3.14149 D38 0.00037 0.00001 0.00000 0.00030 0.00030 0.00068 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.026926 0.001800 NO RMS Displacement 0.006610 0.001200 NO Predicted change in Energy=-1.112638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000228 0.006586 0.000028 2 6 0 0.003041 -0.009771 1.517630 3 7 0 1.269115 -0.008352 2.065717 4 6 0 1.653824 0.030766 3.412049 5 6 0 0.735413 0.051423 4.471114 6 6 0 1.176424 0.089275 5.786425 7 6 0 2.532920 0.106905 6.086154 8 6 0 3.459013 0.086158 5.050358 9 6 0 3.019136 0.048917 3.738202 10 35 0 4.350212 0.020708 2.342026 11 1 0 4.520228 0.099003 5.258869 12 1 0 2.875119 0.135990 7.112870 13 1 0 0.443691 0.104669 6.583986 14 1 0 -0.316994 0.037526 4.237104 15 1 0 2.038300 -0.023575 1.410970 16 8 0 -1.022801 0.009020 2.169984 17 1 0 -0.991428 -0.273139 -0.346149 18 1 0 0.224636 1.014337 -0.359700 19 1 0 0.741662 -0.675335 -0.421359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517694 0.000000 3 N 2.424329 1.379618 0.000000 4 C 3.791682 2.513076 1.400764 0.000000 5 C 4.531349 3.043547 2.464618 1.401971 0.000000 6 C 5.905308 4.428232 3.723142 2.422601 1.387792 7 C 6.592839 5.223534 4.215969 2.815927 2.417118 8 C 6.121713 4.942986 3.703062 2.438408 2.784731 9 C 4.805158 3.745826 2.421375 1.403845 2.398449 10 Br 4.940396 4.424755 3.093598 2.900958 4.195322 11 H 6.935009 5.866317 4.558231 3.410523 3.866218 12 H 7.672957 6.291008 5.298475 3.898552 3.400642 13 H 6.599605 5.086769 4.594436 3.395742 2.133580 14 H 4.249048 2.738649 2.689381 2.136560 1.078200 15 H 2.478993 2.038099 1.010233 2.038404 3.326802 16 O 2.399022 1.215842 2.294353 2.950851 2.896258 17 H 1.086952 2.128850 3.316212 4.605840 5.127703 18 H 1.093309 2.149947 2.831868 4.151636 4.952258 19 H 1.091928 2.179040 2.628426 4.003203 4.946161 6 7 8 9 10 6 C 0.000000 7 C 1.389327 0.000000 8 C 2.398336 1.389587 0.000000 9 C 2.755437 2.398468 1.384425 0.000000 10 Br 4.684177 4.162749 2.851944 1.929214 0.000000 11 H 3.385178 2.152639 1.081581 2.137338 2.922843 12 H 2.155737 1.082632 2.144148 3.378862 4.995012 13 H 1.083161 2.147724 3.382975 3.838556 5.767337 14 H 2.152526 3.397912 3.862898 3.373248 5.037303 15 H 4.460960 4.703085 3.908402 2.526519 2.492742 16 O 4.233400 5.290474 5.328148 4.335684 5.375780 17 H 6.514551 7.344383 7.004127 5.733259 5.987131 18 H 6.287804 6.906565 6.371141 5.053124 5.030606 19 H 6.269787 6.794720 6.156587 4.797226 4.598087 11 12 13 14 15 11 H 0.000000 12 H 2.478926 0.000000 13 H 4.286504 2.488482 0.000000 14 H 4.944340 4.297594 2.467996 0.000000 15 H 4.580536 5.765187 5.414731 3.679426 0.000000 16 O 6.346217 6.296191 4.652220 2.184482 3.153966 17 H 7.869755 8.411571 7.087247 4.643014 3.511267 18 H 7.131497 7.977208 7.006443 4.730553 2.738961 19 H 6.866014 7.872388 7.054931 4.830135 2.337412 16 17 18 19 16 O 0.000000 17 H 2.532099 0.000000 18 H 2.994339 1.771041 0.000000 19 H 3.208852 1.780735 1.768080 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 3.433190 -1.493886 0.029423 2 6 0 2.680358 -0.176826 -0.015210 3 7 0 1.308950 -0.326815 -0.024649 4 6 0 0.308384 0.653398 -0.010820 5 6 0 0.582596 2.028290 -0.009432 6 6 0 -0.451547 2.953678 0.003680 7 6 0 -1.778868 2.543411 0.015031 8 6 0 -2.071264 1.184937 0.013116 9 6 0 -1.039672 0.261739 0.000555 10 35 0 -1.505732 -1.610331 -0.002311 11 1 0 -3.096800 0.841392 0.021533 12 1 0 -2.584324 3.266764 0.024806 13 1 0 -0.209326 4.009408 0.004583 14 1 0 1.613099 2.345305 -0.018431 15 1 0 0.964418 -1.276476 -0.028061 16 8 0 3.249098 0.897769 -0.008055 17 1 0 4.468934 -1.308627 -0.243298 18 1 0 3.406331 -1.901408 1.043587 19 1 0 3.003805 -2.237671 -0.644905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9425783 0.6480681 0.3849706 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 836.0782274170 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.09D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163645/Gau-439199.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000080 -0.000017 -0.000016 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) = -3013.94107432 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162191 -0.000650442 -0.000023013 2 6 0.000067714 0.002029867 -0.000019489 3 7 -0.000007369 -0.000552335 0.000042579 4 6 0.000045730 -0.000058518 0.000020794 5 6 -0.000002150 0.000069924 -0.000004510 6 6 -0.000019688 -0.000002956 -0.000013028 7 6 0.000014728 -0.000007538 -0.000010004 8 6 0.000005635 0.000024957 0.000017047 9 6 -0.000016494 -0.000065240 -0.000010010 10 35 0.000011636 0.000003109 0.000004763 11 1 -0.000000209 -0.000000941 -0.000000149 12 1 -0.000004659 0.000003144 0.000000883 13 1 0.000000108 -0.000000156 0.000001429 14 1 -0.000012158 -0.000014501 -0.000010218 15 1 -0.000006029 -0.000033337 0.000017569 16 8 -0.000027178 -0.000676832 0.000035688 17 1 -0.000119813 -0.000102731 -0.000128940 18 1 -0.000148435 0.000113600 0.000218376 19 1 0.000056440 -0.000079074 -0.000139766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029867 RMS 0.000311051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000413391 RMS 0.000119092 Search for a local minimum. Step number 3 out of a maximum of 97 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 DE= 5.04D-07 DEPred=-1.11D-05 R=-4.53D-02 Trust test=-4.53D-02 RLast= 4.56D-02 DXMaxT set to 1.96D-01 ITU= -1 1 0 Eigenvalues --- 0.00341 0.01597 0.01809 0.01938 0.01949 Eigenvalues --- 0.02070 0.02149 0.02165 0.02215 0.02228 Eigenvalues --- 0.02240 0.02244 0.02264 0.03851 0.06755 Eigenvalues --- 0.07516 0.15749 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16820 0.16895 Eigenvalues --- 0.22000 0.22016 0.22489 0.24481 0.24843 Eigenvalues --- 0.24993 0.25000 0.25146 0.29772 0.30321 Eigenvalues --- 0.30657 0.32122 0.35609 0.35672 0.35798 Eigenvalues --- 0.36205 0.42033 0.42619 0.45497 0.45880 Eigenvalues --- 0.45892 0.46531 0.47502 0.48070 0.49048 Eigenvalues --- 0.97172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.59419412D-05. DidBck=T Rises=T En-DIIS coefs: 0.49446 0.50554 Iteration 1 RMS(Cart)= 0.00766866 RMS(Int)= 0.00006562 Iteration 2 RMS(Cart)= 0.00006870 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86803 0.00006 0.00060 -0.00126 -0.00066 2.86737 R2 2.05404 0.00018 -0.00035 0.00092 0.00056 2.05460 R3 2.06606 0.00000 0.00027 -0.00080 -0.00053 2.06553 R4 2.06344 0.00014 0.00034 -0.00073 -0.00039 2.06305 R5 2.60710 0.00003 0.00024 -0.00051 -0.00027 2.60683 R6 2.29761 0.00003 -0.00007 0.00016 0.00010 2.29771 R7 2.64706 0.00000 -0.00008 0.00018 0.00010 2.64716 R8 1.90906 -0.00002 -0.00006 0.00012 0.00006 1.90912 R9 2.64934 -0.00001 -0.00003 0.00005 0.00003 2.64937 R10 2.65288 0.00000 0.00004 -0.00010 -0.00006 2.65283 R11 2.62255 -0.00002 0.00001 -0.00004 -0.00003 2.62251 R12 2.03750 0.00001 0.00002 -0.00003 -0.00001 2.03749 R13 2.62545 0.00001 -0.00002 0.00007 0.00004 2.62549 R14 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R15 2.62594 -0.00000 0.00004 -0.00009 -0.00005 2.62589 R16 2.04588 -0.00000 -0.00000 0.00000 0.00000 2.04588 R17 2.61618 0.00001 -0.00003 0.00008 0.00005 2.61623 R18 2.04389 0.00000 0.00000 -0.00001 -0.00001 2.04389 R19 3.64569 0.00001 -0.00000 0.00002 0.00001 3.64570 A1 1.89376 0.00011 0.00122 -0.00243 -0.00121 1.89255 A2 1.91618 -0.00039 -0.00024 -0.00067 -0.00092 1.91526 A3 1.95832 0.00021 0.00025 0.00023 0.00048 1.95880 A4 1.89619 0.00003 0.00000 -0.00021 -0.00021 1.89597 A5 1.91331 -0.00011 0.00026 -0.00080 -0.00054 1.91277 A6 1.88525 0.00014 -0.00150 0.00389 0.00239 1.88763 A7 1.98116 0.00012 0.00080 -0.00140 -0.00059 1.98056 A8 2.13505 -0.00003 -0.00043 0.00105 0.00062 2.13567 A9 2.16653 -0.00008 -0.00018 0.00043 0.00026 2.16679 A10 2.25739 -0.00004 -0.00010 0.00015 0.00004 2.25743 A11 2.02777 0.00003 0.00007 -0.00008 -0.00001 2.02776 A12 1.99790 0.00001 0.00005 -0.00010 -0.00004 1.99786 A13 2.14904 -0.00007 -0.00011 0.00011 -0.00000 2.14904 A14 2.08376 0.00006 0.00011 -0.00013 -0.00002 2.08374 A15 2.05038 0.00002 0.00001 0.00002 0.00002 2.05040 A16 2.10388 -0.00000 0.00002 -0.00005 -0.00003 2.10385 A17 2.06607 -0.00001 0.00002 -0.00006 -0.00004 2.06603 A18 2.11324 0.00001 -0.00003 0.00010 0.00007 2.11331 A19 2.11190 -0.00000 -0.00002 0.00003 0.00001 2.11192 A20 2.07520 0.00000 -0.00001 0.00004 0.00003 2.07523 A21 2.09608 -0.00000 0.00003 -0.00007 -0.00004 2.09604 A22 2.08255 0.00001 0.00001 -0.00001 0.00000 2.08255 A23 2.11011 -0.00001 -0.00000 -0.00002 -0.00002 2.11009 A24 2.09053 0.00000 -0.00001 0.00002 0.00001 2.09054 A25 2.08879 -0.00000 0.00001 -0.00002 -0.00002 2.08877 A26 2.10601 0.00000 -0.00000 0.00002 0.00001 2.10602 A27 2.08839 0.00000 -0.00000 0.00001 0.00000 2.08839 A28 2.12888 -0.00001 -0.00002 0.00003 0.00001 2.12888 A29 2.09751 0.00003 -0.00000 0.00005 0.00005 2.09756 A30 2.05680 -0.00001 0.00002 -0.00008 -0.00006 2.05674 D1 2.86881 -0.00030 0.00166 -0.02228 -0.02062 2.84819 D2 -0.30371 0.00028 0.01164 -0.01979 -0.00815 -0.31186 D3 -1.34442 -0.00041 0.00224 -0.02437 -0.02212 -1.36654 D4 1.76625 0.00016 0.01222 -0.02188 -0.00966 1.75659 D5 0.75217 -0.00037 0.00034 -0.01976 -0.01942 0.73274 D6 -2.42035 0.00021 0.01032 -0.01728 -0.00696 -2.42731 D7 3.09412 0.00028 0.00638 -0.00187 0.00451 3.09863 D8 -0.02950 0.00024 0.00487 0.00048 0.00535 -0.02415 D9 -0.01590 -0.00031 -0.00380 -0.00442 -0.00822 -0.02412 D10 -3.13952 -0.00035 -0.00532 -0.00207 -0.00738 3.13628 D11 0.02220 -0.00007 0.00131 -0.00482 -0.00352 0.01868 D12 -3.12091 -0.00006 0.00112 -0.00414 -0.00302 -3.12393 D13 -3.13711 -0.00003 0.00280 -0.00714 -0.00434 -3.14146 D14 0.00296 -0.00002 0.00261 -0.00645 -0.00384 -0.00089 D15 3.14084 0.00001 -0.00040 0.00116 0.00076 3.14159 D16 -0.00112 0.00002 -0.00066 0.00186 0.00120 0.00008 D17 0.00074 -0.00000 -0.00022 0.00049 0.00027 0.00100 D18 -3.14122 0.00001 -0.00047 0.00118 0.00071 -3.14051 D19 -3.14046 -0.00002 0.00045 -0.00141 -0.00096 -3.14142 D20 0.00034 -0.00000 0.00068 -0.00167 -0.00098 -0.00065 D21 -0.00031 -0.00001 0.00027 -0.00076 -0.00049 -0.00079 D22 3.14049 0.00001 0.00051 -0.00102 -0.00051 3.13998 D23 -0.00057 0.00000 -0.00008 0.00029 0.00021 -0.00036 D24 3.14143 0.00000 0.00016 -0.00030 -0.00015 3.14128 D25 3.14140 -0.00000 0.00018 -0.00042 -0.00024 3.14115 D26 0.00021 -0.00000 0.00042 -0.00102 -0.00060 -0.00039 D27 -0.00006 -0.00000 0.00034 -0.00082 -0.00048 -0.00054 D28 -3.14111 -0.00000 0.00021 -0.00058 -0.00037 -3.14148 D29 3.14112 0.00000 0.00010 -0.00022 -0.00012 3.14100 D30 0.00007 -0.00000 -0.00003 0.00002 -0.00001 0.00006 D31 0.00049 -0.00000 -0.00028 0.00055 0.00026 0.00075 D32 -3.14131 -0.00000 -0.00038 0.00084 0.00046 -3.14085 D33 3.14155 -0.00000 -0.00016 0.00031 0.00015 -3.14148 D34 -0.00025 0.00000 -0.00026 0.00061 0.00035 0.00010 D35 -0.00030 0.00001 -0.00003 0.00025 0.00022 -0.00008 D36 -3.14112 -0.00000 -0.00025 0.00050 0.00025 -3.14087 D37 3.14149 0.00001 0.00007 -0.00004 0.00003 3.14152 D38 0.00068 -0.00001 -0.00015 0.00021 0.00005 0.00073 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.036921 0.001800 NO RMS Displacement 0.007670 0.001200 NO Predicted change in Energy=-1.299583D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001188 0.006916 0.000150 2 6 0 0.003054 -0.005624 1.517444 3 7 0 1.268990 -0.004861 2.065490 4 6 0 1.653752 0.032147 3.411923 5 6 0 0.735335 0.055048 4.470954 6 6 0 1.176409 0.091531 5.786264 7 6 0 2.532957 0.105800 6.086044 8 6 0 3.459018 0.082456 5.050310 9 6 0 3.019070 0.046326 3.738120 10 35 0 4.350190 0.013968 2.342065 11 1 0 4.520255 0.092236 5.258858 12 1 0 2.875173 0.134167 7.112776 13 1 0 0.443723 0.108863 6.583824 14 1 0 -0.317077 0.043531 4.236859 15 1 0 2.038204 -0.018124 1.410688 16 8 0 -1.023052 0.003647 2.169685 17 1 0 -0.985352 -0.292676 -0.344950 18 1 0 0.205204 1.018232 -0.360865 19 1 0 0.754700 -0.662472 -0.419363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517347 0.000000 3 N 2.423445 1.379475 0.000000 4 C 3.791015 2.513022 1.400818 0.000000 5 C 4.530935 3.043540 2.464677 1.401984 0.000000 6 C 5.904864 4.428208 3.723174 2.422577 1.387775 7 C 6.592248 5.223498 4.216007 2.815910 2.417134 8 C 6.120981 4.942933 3.703106 2.438407 2.784754 9 C 4.804329 3.745725 2.421382 1.403816 2.398451 10 Br 4.939477 4.424701 3.093645 2.900983 4.195358 11 H 6.934208 5.866247 4.558261 3.410516 3.866237 12 H 7.672380 6.290974 5.298514 3.898537 3.400645 13 H 6.599318 5.086797 4.594491 3.395735 2.133578 14 H 4.248804 2.738634 2.689386 2.136543 1.078195 15 H 2.477837 2.037987 1.010263 2.038448 3.326868 16 O 2.399159 1.215894 2.294425 2.951143 2.896619 17 H 1.087250 2.127876 3.312871 4.602659 5.125876 18 H 1.093029 2.148765 2.839992 4.159877 4.955324 19 H 1.091719 2.178909 2.621343 3.996191 4.942713 6 7 8 9 10 6 C 0.000000 7 C 1.389350 0.000000 8 C 2.398336 1.389561 0.000000 9 C 2.755420 2.398456 1.384450 0.000000 10 Br 4.684166 4.162709 2.851924 1.929222 0.000000 11 H 3.385183 2.152621 1.081578 2.137360 2.922794 12 H 2.155748 1.082633 2.144135 3.378864 4.994978 13 H 1.083158 2.147718 3.382953 3.838536 5.767323 14 H 2.152547 3.397949 3.862915 3.373222 5.037311 15 H 4.460985 4.703094 3.908411 2.526498 2.492744 16 O 4.233792 5.290888 5.328523 4.335961 5.376016 17 H 6.512497 7.341319 7.000142 5.729030 5.981813 18 H 6.291995 6.914738 6.383087 5.065976 5.049285 19 H 6.265474 6.787692 6.146998 4.786902 4.583733 11 12 13 14 15 11 H 0.000000 12 H 2.478924 0.000000 13 H 4.286482 2.488449 0.000000 14 H 4.944354 4.297624 2.468062 0.000000 15 H 4.580520 5.765199 5.414780 3.679456 0.000000 16 O 6.346580 6.296613 4.652647 2.184765 3.154019 17 H 7.865273 8.408539 7.086001 4.642478 3.507069 18 H 7.145517 7.985337 7.008035 4.728835 2.751785 19 H 6.855011 7.865377 7.052397 4.829860 2.326296 16 17 18 19 16 O 0.000000 17 H 2.532315 0.000000 18 H 2.990264 1.770920 0.000000 19 H 3.210496 1.780468 1.769218 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 3.432142 -1.494444 0.030184 2 6 0 2.680329 -0.177109 -0.011602 3 7 0 1.309043 -0.326959 -0.020011 4 6 0 0.308507 0.653391 -0.008544 5 6 0 0.582850 2.028271 -0.007073 6 6 0 -0.451235 2.953717 0.004533 7 6 0 -1.778623 2.543552 0.014513 8 6 0 -2.071127 1.185129 0.012159 9 6 0 -1.039566 0.261842 0.000847 10 35 0 -1.505866 -1.610174 -0.003128 11 1 0 -3.096697 0.841661 0.019084 12 1 0 -2.584016 3.266986 0.023458 13 1 0 -0.208972 4.009435 0.005680 14 1 0 1.613398 2.345145 -0.015232 15 1 0 0.964404 -1.276620 -0.019803 16 8 0 3.249543 0.897309 -0.016036 17 1 0 4.462802 -1.311592 -0.263786 18 1 0 3.424671 -1.891559 1.048494 19 1 0 2.990429 -2.243231 -0.630163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9426042 0.6481011 0.3849865 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 836.0935735217 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.08D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163645/Gau-439199.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000051 -0.000071 0.000059 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) = -3013.94109057 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000408392 -0.000379462 0.000012116 2 6 0.000134472 0.000243487 0.000133592 3 7 0.000112276 -0.000112994 0.000214232 4 6 0.000036207 -0.000009545 0.000002237 5 6 0.000011832 0.000047673 -0.000025702 6 6 -0.000012313 0.000030241 0.000001261 7 6 -0.000006397 -0.000021640 -0.000005991 8 6 0.000006521 0.000013183 -0.000003108 9 6 0.000004794 -0.000066736 0.000007432 10 35 0.000004826 0.000015885 0.000002301 11 1 0.000001525 0.000006822 -0.000000351 12 1 -0.000004809 -0.000005050 0.000000453 13 1 -0.000003228 -0.000006676 0.000001613 14 1 -0.000022588 -0.000007218 -0.000010001 15 1 -0.000039694 0.000014112 0.000057015 16 8 0.000038207 0.000021460 -0.000035211 17 1 0.000011751 0.000016102 -0.000152452 18 1 -0.000048088 0.000194331 -0.000024603 19 1 0.000183098 0.000006025 -0.000174831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408392 RMS 0.000104796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408397 RMS 0.000087536 Search for a local minimum. Step number 4 out of a maximum of 97 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= -1.62D-05 DEPred=-1.30D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 3.2953D-01 1.2526D-01 Trust test= 1.25D+00 RLast= 4.18D-02 DXMaxT set to 1.96D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00119 0.01574 0.01819 0.01939 0.01948 Eigenvalues --- 0.02083 0.02149 0.02173 0.02216 0.02229 Eigenvalues --- 0.02241 0.02248 0.02265 0.04037 0.07169 Eigenvalues --- 0.07591 0.15973 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16175 0.16894 0.16905 Eigenvalues --- 0.22000 0.22037 0.22489 0.24481 0.24974 Eigenvalues --- 0.25000 0.25004 0.27365 0.30306 0.30523 Eigenvalues --- 0.31897 0.35600 0.35666 0.35699 0.35802 Eigenvalues --- 0.36301 0.42034 0.42634 0.45529 0.45891 Eigenvalues --- 0.45994 0.46532 0.47508 0.48074 0.50250 Eigenvalues --- 0.97330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.20767827D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.82866 -1.17134 Iteration 1 RMS(Cart)= 0.02477133 RMS(Int)= 0.00070551 Iteration 2 RMS(Cart)= 0.00072859 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86737 0.00034 -0.00270 0.00278 0.00008 2.86745 R2 2.05460 0.00003 0.00195 -0.00066 0.00129 2.05589 R3 2.06553 0.00018 -0.00169 0.00109 -0.00060 2.06493 R4 2.06305 0.00019 -0.00157 0.00104 -0.00053 2.06252 R5 2.60683 0.00018 -0.00110 0.00097 -0.00013 2.60670 R6 2.29771 -0.00005 0.00035 -0.00019 0.00016 2.29787 R7 2.64716 -0.00003 0.00039 -0.00020 0.00020 2.64736 R8 1.90912 -0.00007 0.00026 -0.00035 -0.00010 1.90902 R9 2.64937 -0.00002 0.00012 -0.00012 0.00000 2.64937 R10 2.65283 0.00001 -0.00021 0.00007 -0.00015 2.65268 R11 2.62251 -0.00001 -0.00009 -0.00002 -0.00012 2.62240 R12 2.03749 0.00002 -0.00007 0.00014 0.00007 2.03756 R13 2.62549 0.00000 0.00014 -0.00002 0.00012 2.62561 R14 2.04687 0.00000 -0.00002 0.00002 -0.00000 2.04687 R15 2.62589 0.00001 -0.00018 0.00010 -0.00008 2.62581 R16 2.04588 -0.00000 0.00001 -0.00001 -0.00000 2.04588 R17 2.61623 -0.00000 0.00016 -0.00004 0.00012 2.61635 R18 2.04389 0.00000 -0.00002 0.00001 -0.00001 2.04388 R19 3.64570 0.00000 0.00003 0.00001 0.00004 3.64574 A1 1.89255 0.00021 -0.00524 0.00419 -0.00106 1.89149 A2 1.91526 -0.00015 -0.00127 -0.00180 -0.00308 1.91218 A3 1.95880 0.00016 0.00037 0.00208 0.00245 1.96125 A4 1.89597 -0.00009 -0.00043 -0.00185 -0.00230 1.89368 A5 1.91277 -0.00009 -0.00169 0.00057 -0.00112 1.91165 A6 1.88763 -0.00005 0.00827 -0.00333 0.00493 1.89257 A7 1.98056 0.00041 -0.00305 0.00391 0.00084 1.98140 A8 2.13567 -0.00022 0.00224 -0.00222 -0.00001 2.13566 A9 2.16679 -0.00019 0.00093 -0.00170 -0.00081 2.16598 A10 2.25743 -0.00007 0.00033 -0.00069 -0.00036 2.25707 A11 2.02776 0.00005 -0.00019 0.00056 0.00037 2.02813 A12 1.99786 0.00002 -0.00021 0.00015 -0.00006 1.99780 A13 2.14904 -0.00010 0.00025 -0.00078 -0.00052 2.14852 A14 2.08374 0.00007 -0.00028 0.00063 0.00034 2.08409 A15 2.05040 0.00002 0.00003 0.00015 0.00018 2.05058 A16 2.10385 0.00000 -0.00010 0.00002 -0.00008 2.10377 A17 2.06603 -0.00001 -0.00012 -0.00003 -0.00014 2.06589 A18 2.11331 0.00000 0.00022 0.00001 0.00022 2.11353 A19 2.11192 -0.00001 0.00008 -0.00011 -0.00004 2.11188 A20 2.07523 0.00000 0.00008 0.00003 0.00010 2.07533 A21 2.09604 0.00001 -0.00015 0.00009 -0.00006 2.09598 A22 2.08255 0.00001 -0.00002 0.00010 0.00009 2.08264 A23 2.11009 -0.00001 -0.00003 -0.00008 -0.00012 2.10997 A24 2.09054 -0.00000 0.00005 -0.00002 0.00003 2.09058 A25 2.08877 -0.00000 -0.00005 -0.00001 -0.00006 2.08871 A26 2.10602 0.00000 0.00004 0.00002 0.00006 2.10608 A27 2.08839 0.00000 0.00001 -0.00001 0.00000 2.08839 A28 2.12888 -0.00002 0.00006 -0.00015 -0.00009 2.12880 A29 2.09756 0.00002 0.00011 0.00010 0.00021 2.09777 A30 2.05674 0.00000 -0.00017 0.00005 -0.00012 2.05662 D1 2.84819 -0.00002 -0.04509 -0.01130 -0.05639 2.79180 D2 -0.31186 0.00003 -0.04327 -0.01208 -0.05536 -0.36722 D3 -1.36654 -0.00009 -0.04944 -0.01210 -0.06154 -1.42808 D4 1.75659 -0.00004 -0.04763 -0.01289 -0.06051 1.69608 D5 0.73274 -0.00016 -0.03964 -0.01618 -0.05582 0.67692 D6 -2.42731 -0.00011 -0.03782 -0.01696 -0.05478 -2.48209 D7 3.09863 0.00002 -0.00576 0.00014 -0.00562 3.09301 D8 -0.02415 0.00001 -0.00058 -0.00138 -0.00196 -0.02611 D9 -0.02412 -0.00003 -0.00763 0.00095 -0.00669 -0.03081 D10 3.13628 -0.00004 -0.00245 -0.00057 -0.00302 3.13326 D11 0.01868 -0.00004 -0.01006 -0.00177 -0.01183 0.00685 D12 -3.12393 -0.00004 -0.00863 -0.00183 -0.01046 -3.13439 D13 -3.14146 -0.00003 -0.01517 -0.00027 -0.01544 3.12629 D14 -0.00089 -0.00003 -0.01374 -0.00033 -0.01407 -0.01496 D15 3.14159 -0.00000 0.00245 -0.00076 0.00169 -3.13991 D16 0.00008 0.00000 0.00392 -0.00051 0.00341 0.00349 D17 0.00100 -0.00000 0.00104 -0.00070 0.00034 0.00135 D18 -3.14051 0.00000 0.00252 -0.00045 0.00207 -3.13844 D19 -3.14142 -0.00000 -0.00296 0.00066 -0.00230 3.13946 D20 -0.00065 0.00001 -0.00355 0.00213 -0.00141 -0.00206 D21 -0.00079 0.00000 -0.00161 0.00060 -0.00101 -0.00181 D22 3.13998 0.00002 -0.00220 0.00207 -0.00012 3.13986 D23 -0.00036 -0.00000 0.00061 -0.00021 0.00040 0.00004 D24 3.14128 0.00001 -0.00065 0.00079 0.00013 3.14142 D25 3.14115 -0.00001 -0.00090 -0.00047 -0.00138 3.13978 D26 -0.00039 0.00000 -0.00217 0.00053 -0.00164 -0.00203 D27 -0.00054 0.00001 -0.00175 0.00125 -0.00050 -0.00103 D28 -3.14148 0.00000 -0.00124 0.00056 -0.00068 3.14102 D29 3.14100 0.00000 -0.00047 0.00024 -0.00023 3.14078 D30 0.00006 -0.00001 0.00004 -0.00045 -0.00041 -0.00035 D31 0.00075 -0.00001 0.00118 -0.00134 -0.00016 0.00059 D32 -3.14085 -0.00001 0.00181 -0.00140 0.00040 -3.14045 D33 -3.14148 -0.00001 0.00068 -0.00066 0.00002 -3.14146 D34 0.00010 -0.00000 0.00130 -0.00072 0.00058 0.00068 D35 -0.00008 0.00001 0.00051 0.00043 0.00093 0.00085 D36 -3.14087 -0.00001 0.00108 -0.00102 0.00006 -3.14081 D37 3.14152 0.00001 -0.00011 0.00049 0.00038 -3.14129 D38 0.00073 -0.00001 0.00046 -0.00096 -0.00050 0.00023 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.128019 0.001800 NO RMS Displacement 0.024777 0.001200 NO Predicted change in Energy=-1.101030D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001176 0.011704 -0.000054 2 6 0 0.004699 -0.010085 1.517173 3 7 0 1.270670 -0.006401 2.064952 4 6 0 1.655126 0.030383 3.411587 5 6 0 0.735887 0.063643 4.469630 6 6 0 1.176040 0.101362 5.785148 7 6 0 2.532469 0.107150 6.086052 8 6 0 3.459265 0.073351 5.051321 9 6 0 3.020179 0.035203 3.738831 10 35 0 4.352420 -0.011930 2.344237 11 1 0 4.520360 0.076024 5.260784 12 1 0 2.873901 0.137128 7.112999 13 1 0 0.442883 0.126675 6.582059 14 1 0 -0.316362 0.057423 4.234430 15 1 0 2.040001 -0.013624 1.410272 16 8 0 -1.020844 -0.010951 2.170525 17 1 0 -0.966288 -0.346039 -0.345924 18 1 0 0.137459 1.037340 -0.351511 19 1 0 0.792698 -0.607248 -0.426233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517388 0.000000 3 N 2.424086 1.379405 0.000000 4 C 3.791463 2.512837 1.400923 0.000000 5 C 4.529964 3.042544 2.464421 1.401985 0.000000 6 C 5.903974 4.427197 3.722959 2.422468 1.387713 7 C 6.592211 5.222836 4.215955 2.815739 2.417110 8 C 6.121975 4.942792 3.703338 2.438338 2.784825 9 C 4.805642 3.745789 2.421649 1.403739 2.398513 10 Br 4.942629 4.425688 3.094385 2.901107 4.195512 11 H 6.935674 5.866279 4.558577 3.410451 3.866305 12 H 7.672275 6.290251 5.298464 3.898366 3.400574 13 H 6.597919 5.085644 4.594257 3.395688 2.133584 14 H 4.246619 2.736992 2.688750 2.136485 1.078233 15 H 2.479207 2.038110 1.010212 2.038461 3.326612 16 O 2.399260 1.215980 2.293949 2.950044 2.894400 17 H 1.087931 2.127631 3.306306 4.596999 5.123944 18 H 1.092714 2.146323 2.865807 4.180691 4.954755 19 H 1.091438 2.180452 2.606813 3.984873 4.941942 6 7 8 9 10 6 C 0.000000 7 C 1.389415 0.000000 8 C 2.398417 1.389519 0.000000 9 C 2.755474 2.398434 1.384515 0.000000 10 Br 4.684239 4.162642 2.851895 1.929244 0.000000 11 H 3.385272 2.152614 1.081574 2.137416 2.922703 12 H 2.155736 1.082633 2.144116 3.378875 4.994930 13 H 1.083157 2.147737 3.382982 3.838590 5.767394 14 H 2.152655 3.398060 3.863021 3.373221 5.037377 15 H 4.460850 4.703193 3.908851 2.526919 2.493908 16 O 4.231361 5.288793 5.327051 4.334926 5.376072 17 H 6.509976 7.336007 6.992258 5.720358 5.969694 18 H 6.293908 6.931344 6.415159 5.103454 5.112134 19 H 6.263412 6.778423 6.130040 4.766778 4.549893 11 12 13 14 15 11 H 0.000000 12 H 2.478963 0.000000 13 H 4.286508 2.488344 0.000000 14 H 4.944454 4.297708 2.468321 0.000000 15 H 4.581120 5.765345 5.414596 3.678771 0.000000 16 O 6.345251 6.294364 4.650062 2.181897 3.153848 17 H 7.855993 8.403335 7.085631 4.643795 3.497499 18 H 7.185527 8.001087 6.999784 4.711374 2.797869 19 H 6.834068 7.856558 7.055293 4.836691 2.298022 16 17 18 19 16 O 0.000000 17 H 2.539247 0.000000 18 H 2.966689 1.769753 0.000000 19 H 3.222988 1.780088 1.771889 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 3.432440 -1.496763 0.041770 2 6 0 2.680137 -0.180190 -0.014280 3 7 0 1.308805 -0.329200 -0.014466 4 6 0 0.309223 0.652300 -0.005543 5 6 0 0.585763 2.026737 -0.002385 6 6 0 -0.446885 2.953703 0.008550 7 6 0 -1.774950 2.545476 0.016656 8 6 0 -2.069573 1.187557 0.012482 9 6 0 -1.039347 0.262686 0.001057 10 35 0 -1.508697 -1.608583 -0.005588 11 1 0 -3.095666 0.845636 0.017554 12 1 0 -2.579193 3.270187 0.025710 13 1 0 -0.203128 4.009073 0.010917 14 1 0 1.616895 2.341838 -0.010362 15 1 0 0.963252 -1.278388 -0.001719 16 8 0 3.249166 0.894196 -0.036807 17 1 0 4.446381 -1.327809 -0.314561 18 1 0 3.482070 -1.846005 1.075980 19 1 0 2.957989 -2.272345 -0.562057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9429547 0.6477432 0.3849383 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 836.0710001723 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.08D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163645/Gau-439199.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000251 -0.000212 0.000544 Ang= 0.07 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94111203 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001087807 -0.000832207 0.000278045 2 6 0.000251283 -0.000063055 0.000344931 3 7 0.000272132 0.000076200 0.000188334 4 6 -0.000080434 -0.000020882 -0.000025174 5 6 0.000009663 -0.000038770 0.000007310 6 6 0.000036362 0.000043292 0.000042024 7 6 -0.000054370 0.000000008 0.000011268 8 6 -0.000010126 -0.000024529 -0.000045075 9 6 0.000055074 -0.000008238 0.000014656 10 35 -0.000038798 0.000030106 -0.000005783 11 1 0.000001860 0.000017366 -0.000000022 12 1 0.000002540 -0.000024218 0.000001673 13 1 -0.000006021 -0.000009345 0.000000312 14 1 0.000021097 0.000031574 0.000021362 15 1 -0.000055614 -0.000056282 0.000056381 16 8 -0.000032613 0.000186656 -0.000292248 17 1 0.000237086 0.000188298 -0.000086228 18 1 0.000145342 0.000245961 -0.000185515 19 1 0.000333345 0.000258064 -0.000326252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087807 RMS 0.000226078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518763 RMS 0.000128172 Search for a local minimum. Step number 5 out of a maximum of 97 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= -2.15D-05 DEPred=-1.10D-05 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 3.2953D-01 4.3134D-01 Trust test= 1.95D+00 RLast= 1.44D-01 DXMaxT set to 3.30D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00024 0.01653 0.01857 0.01946 0.01961 Eigenvalues --- 0.02110 0.02149 0.02180 0.02217 0.02234 Eigenvalues --- 0.02242 0.02250 0.02265 0.04009 0.07319 Eigenvalues --- 0.08795 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16105 0.16245 0.16895 0.17909 Eigenvalues --- 0.22001 0.22220 0.22490 0.24486 0.24999 Eigenvalues --- 0.25002 0.27079 0.28128 0.30317 0.31131 Eigenvalues --- 0.31943 0.35609 0.35672 0.35797 0.36234 Eigenvalues --- 0.42022 0.42531 0.43143 0.45534 0.45896 Eigenvalues --- 0.46165 0.46534 0.47606 0.48081 0.55201 Eigenvalues --- 0.97851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.36042857D-05. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 2.90726 -2.00000 0.09274 0.00000 Iteration 1 RMS(Cart)= 0.08252699 RMS(Int)= 0.00841565 Iteration 2 RMS(Cart)= 0.00893565 RMS(Int)= 0.00008254 Iteration 3 RMS(Cart)= 0.00009817 RMS(Int)= 0.00001565 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86745 0.00032 0.00021 -0.00107 -0.00087 2.86658 R2 2.05589 -0.00024 0.00240 0.00040 0.00280 2.05869 R3 2.06493 0.00031 -0.00109 -0.00031 -0.00139 2.06354 R4 2.06252 0.00022 -0.00098 -0.00084 -0.00181 2.06071 R5 2.60670 0.00025 -0.00023 -0.00022 -0.00045 2.60625 R6 2.29787 -0.00013 0.00030 0.00016 0.00046 2.29833 R7 2.64736 0.00000 0.00037 0.00058 0.00095 2.64831 R8 1.90902 -0.00008 -0.00019 -0.00010 -0.00029 1.90873 R9 2.64937 0.00003 -0.00000 0.00032 0.00032 2.64969 R10 2.65268 -0.00001 -0.00027 -0.00038 -0.00065 2.65203 R11 2.62240 0.00003 -0.00022 0.00004 -0.00018 2.62222 R12 2.03756 -0.00003 0.00014 -0.00028 -0.00014 2.03742 R13 2.62561 -0.00003 0.00023 0.00003 0.00026 2.62587 R14 2.04687 0.00000 -0.00000 -0.00001 -0.00001 2.04686 R15 2.62581 0.00003 -0.00015 -0.00012 -0.00027 2.62554 R16 2.04588 0.00000 -0.00000 0.00002 0.00002 2.04590 R17 2.61635 -0.00003 0.00023 0.00005 0.00028 2.61664 R18 2.04388 0.00000 -0.00001 -0.00002 -0.00003 2.04385 R19 3.64574 -0.00002 0.00008 -0.00030 -0.00023 3.64552 A1 1.89149 0.00027 -0.00192 -0.00093 -0.00289 1.88860 A2 1.91218 -0.00007 -0.00579 -0.00553 -0.01136 1.90082 A3 1.96125 0.00033 0.00463 0.00653 0.01116 1.97241 A4 1.89368 -0.00013 -0.00436 -0.00344 -0.00790 1.88578 A5 1.91165 -0.00005 -0.00209 0.00061 -0.00148 1.91017 A6 1.89257 -0.00036 0.00919 0.00240 0.01160 1.90416 A7 1.98140 0.00043 0.00165 0.00020 0.00185 1.98325 A8 2.13566 -0.00052 -0.00008 -0.00238 -0.00246 2.13320 A9 2.16598 0.00009 -0.00156 0.00212 0.00056 2.16655 A10 2.25707 0.00010 -0.00070 0.00159 0.00088 2.25795 A11 2.02813 -0.00004 0.00071 -0.00069 0.00001 2.02814 A12 1.99780 -0.00005 -0.00012 -0.00091 -0.00104 1.99676 A13 2.14852 0.00016 -0.00099 0.00202 0.00102 2.14954 A14 2.08409 -0.00014 0.00066 -0.00188 -0.00122 2.08286 A15 2.05058 -0.00002 0.00034 -0.00014 0.00020 2.05078 A16 2.10377 0.00000 -0.00015 -0.00007 -0.00022 2.10355 A17 2.06589 0.00002 -0.00027 0.00008 -0.00020 2.06569 A18 2.11353 -0.00002 0.00042 -0.00002 0.00040 2.11392 A19 2.11188 -0.00001 -0.00008 0.00006 -0.00002 2.11186 A20 2.07533 -0.00000 0.00019 0.00008 0.00027 2.07560 A21 2.09598 0.00001 -0.00012 -0.00014 -0.00026 2.09572 A22 2.08264 -0.00000 0.00017 -0.00004 0.00013 2.08276 A23 2.10997 0.00000 -0.00022 0.00001 -0.00021 2.10976 A24 2.09058 -0.00000 0.00006 0.00003 0.00009 2.09066 A25 2.08871 0.00000 -0.00011 -0.00006 -0.00017 2.08854 A26 2.10608 -0.00000 0.00011 0.00006 0.00017 2.10625 A27 2.08839 -0.00000 0.00000 -0.00000 0.00000 2.08840 A28 2.12880 0.00002 -0.00016 0.00024 0.00008 2.12888 A29 2.09777 -0.00007 0.00039 -0.00052 -0.00014 2.09763 A30 2.05662 0.00005 -0.00023 0.00028 0.00005 2.05667 D1 2.79180 0.00008 -0.10564 -0.09026 -0.19594 2.59586 D2 -0.36722 0.00003 -0.10482 -0.09365 -0.19851 -0.56573 D3 -1.42808 0.00005 -0.11533 -0.09807 -0.21336 -1.64144 D4 1.69608 -0.00001 -0.11451 -0.10146 -0.21593 1.48016 D5 0.67692 -0.00024 -0.10466 -0.09456 -0.19922 0.47770 D6 -2.48209 -0.00029 -0.10384 -0.09795 -0.20179 -2.68389 D7 3.09301 0.00001 -0.01114 -0.00638 -0.01752 3.07549 D8 -0.02611 -0.00004 -0.00423 -0.00598 -0.01021 -0.03632 D9 -0.03081 0.00007 -0.01199 -0.00287 -0.01485 -0.04566 D10 3.13326 0.00002 -0.00508 -0.00247 -0.00755 3.12571 D11 0.00685 -0.00000 -0.02224 -0.01560 -0.03784 -0.03099 D12 -3.13439 -0.00001 -0.01967 -0.01430 -0.03398 3.11481 D13 3.12629 0.00004 -0.02904 -0.01599 -0.04503 3.08126 D14 -0.01496 0.00004 -0.02648 -0.01469 -0.04117 -0.05612 D15 -3.13991 -0.00002 0.00314 0.00102 0.00417 -3.13574 D16 0.00349 -0.00002 0.00640 0.00274 0.00914 0.01263 D17 0.00135 -0.00001 0.00063 -0.00026 0.00037 0.00172 D18 -3.13844 -0.00002 0.00388 0.00146 0.00534 -3.13310 D19 3.13946 0.00002 -0.00431 -0.00137 -0.00568 3.13378 D20 -0.00206 0.00004 -0.00260 -0.00049 -0.00310 -0.00515 D21 -0.00181 0.00002 -0.00189 -0.00014 -0.00203 -0.00384 D22 3.13986 0.00003 -0.00019 0.00074 0.00055 3.14041 D23 0.00004 -0.00000 0.00074 0.00048 0.00122 0.00126 D24 3.14142 0.00001 0.00026 0.00019 0.00046 -3.14131 D25 3.13978 0.00000 -0.00260 -0.00129 -0.00389 3.13588 D26 -0.00203 0.00001 -0.00308 -0.00158 -0.00465 -0.00669 D27 -0.00103 0.00002 -0.00090 -0.00028 -0.00119 -0.00222 D28 3.14102 0.00001 -0.00126 -0.00013 -0.00139 3.13963 D29 3.14078 0.00000 -0.00042 0.00000 -0.00042 3.14036 D30 -0.00035 0.00000 -0.00078 0.00016 -0.00062 -0.00097 D31 0.00059 -0.00001 -0.00033 -0.00012 -0.00045 0.00014 D32 -3.14045 -0.00002 0.00073 0.00003 0.00076 -3.13969 D33 -3.14146 -0.00001 0.00002 -0.00027 -0.00025 3.14148 D34 0.00068 -0.00002 0.00108 -0.00012 0.00096 0.00165 D35 0.00085 -0.00000 0.00176 0.00033 0.00209 0.00295 D36 -3.14081 -0.00002 0.00010 -0.00053 -0.00043 -3.14124 D37 -3.14129 0.00000 0.00071 0.00019 0.00090 -3.14039 D38 0.00023 -0.00001 -0.00095 -0.00067 -0.00163 -0.00139 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.437663 0.001800 NO RMS Displacement 0.084650 0.001200 NO Predicted change in Energy=-3.940849D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004459 0.026535 -0.001531 2 6 0 0.008459 -0.023195 1.514577 3 7 0 1.273056 -0.010853 2.064803 4 6 0 1.655862 0.025685 3.412436 5 6 0 0.736807 0.093552 4.469211 6 6 0 1.176981 0.134076 5.784540 7 6 0 2.533121 0.110057 6.086472 8 6 0 3.459384 0.041757 5.053155 9 6 0 3.020050 -0.001139 3.740737 10 35 0 4.351254 -0.096054 2.347753 11 1 0 4.520091 0.020110 5.263399 12 1 0 2.874441 0.143577 7.113358 13 1 0 0.444448 0.186054 6.580725 14 1 0 -0.315069 0.106825 4.232978 15 1 0 2.043551 -0.003786 1.411732 16 8 0 -1.018717 -0.048704 2.165315 17 1 0 -0.867813 -0.520324 -0.357772 18 1 0 -0.094142 1.065996 -0.321241 19 1 0 0.905518 -0.399060 -0.444369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516930 0.000000 3 N 2.424968 1.379168 0.000000 4 C 3.792401 2.513602 1.401425 0.000000 5 C 4.530823 3.045321 2.465693 1.402156 0.000000 6 C 5.904659 4.429758 3.723800 2.422386 1.387619 7 C 6.592791 5.224356 4.216184 2.815523 2.417137 8 C 6.122629 4.943140 3.703113 2.438218 2.784977 9 C 4.806155 3.745124 2.420917 1.403392 2.398508 10 Br 4.942549 4.422597 3.092350 2.900605 4.195327 11 H 6.936171 5.866034 4.557984 3.410264 3.866441 12 H 7.672819 6.291901 5.298698 3.898161 3.400515 13 H 6.598873 5.089177 4.595532 3.395775 2.133664 14 H 4.247306 2.740670 2.690162 2.136455 1.078158 15 H 2.481155 2.037782 1.010057 2.038134 3.326444 16 O 2.397451 1.216223 2.294288 2.951985 2.900007 17 H 1.089413 2.126190 3.272880 4.569631 5.123613 18 H 1.091977 2.137075 2.953309 4.252658 4.958281 19 H 1.090478 2.187113 2.565489 3.952009 4.941093 6 7 8 9 10 6 C 0.000000 7 C 1.389552 0.000000 8 C 2.398501 1.389378 0.000000 9 C 2.755416 2.398320 1.384664 0.000000 10 Br 4.684066 4.162465 2.851951 1.929124 0.000000 11 H 3.385404 2.152577 1.081559 2.137539 2.922840 12 H 2.155741 1.082644 2.144053 3.378864 4.994937 13 H 1.083151 2.147700 3.382917 3.838528 5.767215 14 H 2.152743 3.398181 3.863083 3.372977 5.036844 15 H 4.459978 4.701684 3.907252 2.525434 2.492015 16 O 4.237133 5.293036 5.329277 4.335419 5.373278 17 H 6.506721 7.313823 6.951165 5.672989 5.893940 18 H 6.305933 6.991074 6.523859 5.228444 5.313702 19 H 6.257574 6.749828 6.077773 4.705815 4.445319 11 12 13 14 15 11 H 0.000000 12 H 2.479063 0.000000 13 H 4.286460 2.488045 0.000000 14 H 4.944497 4.297781 2.468817 0.000000 15 H 4.579209 5.763735 5.414024 3.678960 0.000000 16 O 6.346751 6.298952 4.657447 2.189644 3.153948 17 H 7.805071 8.382304 7.096741 4.666243 3.445867 18 H 7.319373 8.058325 6.978646 4.659369 2.952517 19 H 6.769007 7.828816 7.064481 4.860383 2.212798 16 17 18 19 16 O 0.000000 17 H 2.571218 0.000000 18 H 2.877560 1.765308 0.000000 19 H 3.261269 1.779581 1.777883 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 3.435681 -1.488472 0.075825 2 6 0 2.679136 -0.177479 -0.024231 3 7 0 1.308335 -0.326799 0.002458 4 6 0 0.307144 0.653817 0.003991 5 6 0 0.580578 2.029025 0.012868 6 6 0 -0.454345 2.953339 0.020940 7 6 0 -1.781538 2.541741 0.021933 8 6 0 -2.072877 1.183287 0.012029 9 6 0 -1.040144 0.260983 0.001511 10 35 0 -1.504549 -1.611355 -0.012548 11 1 0 -3.098094 0.838760 0.010809 12 1 0 -2.587478 3.264591 0.030056 13 1 0 -0.213518 4.009358 0.027438 14 1 0 1.610984 2.346280 0.006814 15 1 0 0.963846 -1.275044 0.051170 16 8 0 3.247474 0.895256 -0.097923 17 1 0 4.366470 -1.387743 -0.481227 18 1 0 3.686147 -1.673515 1.122458 19 1 0 2.870924 -2.337162 -0.311366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9425827 0.6477691 0.3850126 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 836.0864562522 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.09D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163645/Gau-439199.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000855 -0.000720 -0.001070 Ang= 0.18 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94114789 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002290825 -0.001962118 0.000737987 2 6 0.000672647 0.000019276 0.000752302 3 7 0.000348834 0.000475360 0.000528320 4 6 -0.000335571 -0.000206425 -0.000128790 5 6 0.000125531 -0.000322175 -0.000311929 6 6 0.000041691 0.000105835 0.000105988 7 6 -0.000156302 0.000024656 0.000019263 8 6 0.000006681 -0.000079396 -0.000156098 9 6 0.000274143 0.000145529 0.000143797 10 35 0.000028776 0.000056828 0.000016107 11 1 0.000008399 0.000040881 0.000007395 12 1 0.000002390 -0.000063158 -0.000005196 13 1 -0.000022791 -0.000018270 -0.000013317 14 1 -0.000119855 0.000116559 -0.000018143 15 1 -0.000161815 -0.000229773 0.000126552 16 8 0.000203854 0.000294716 -0.000429480 17 1 0.000454364 0.000496099 -0.000178203 18 1 0.000464593 0.000408627 -0.000559074 19 1 0.000455258 0.000696950 -0.000637479 ------------------------------------------------------------------- Cartesian Forces: Max 0.002290825 RMS 0.000506109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001385580 RMS 0.000315062 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -3.59D-05 DEPred=-3.94D-05 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 5.08D-01 DXNew= 5.5421D-01 1.5240D+00 Trust test= 9.10D-01 RLast= 5.08D-01 DXMaxT set to 5.54D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00024 0.01691 0.01867 0.01946 0.02058 Eigenvalues --- 0.02135 0.02153 0.02189 0.02220 0.02239 Eigenvalues --- 0.02244 0.02258 0.02265 0.04027 0.07424 Eigenvalues --- 0.08724 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16089 0.16317 0.16896 0.18029 Eigenvalues --- 0.22001 0.22490 0.22709 0.24494 0.24999 Eigenvalues --- 0.25126 0.28000 0.29279 0.30320 0.31200 Eigenvalues --- 0.32112 0.35609 0.35672 0.35797 0.36300 Eigenvalues --- 0.42025 0.42751 0.43017 0.45682 0.45946 Eigenvalues --- 0.46481 0.46568 0.47644 0.48116 0.54494 Eigenvalues --- 0.97931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.14397898D-05. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.17685 -0.44993 0.72853 -0.45544 0.00000 Iteration 1 RMS(Cart)= 0.01114868 RMS(Int)= 0.00011616 Iteration 2 RMS(Cart)= 0.00013117 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86658 0.00063 -0.00047 0.00061 0.00014 2.86672 R2 2.05869 -0.00055 0.00040 -0.00024 0.00016 2.05885 R3 2.06354 0.00051 -0.00032 0.00063 0.00030 2.06384 R4 2.06071 0.00036 -0.00036 0.00047 0.00012 2.06082 R5 2.60625 0.00017 -0.00017 -0.00029 -0.00045 2.60580 R6 2.29833 -0.00041 0.00008 -0.00019 -0.00011 2.29822 R7 2.64831 -0.00037 0.00016 -0.00067 -0.00051 2.64780 R8 1.90873 -0.00021 0.00000 -0.00021 -0.00021 1.90852 R9 2.64969 -0.00022 0.00007 -0.00048 -0.00041 2.64928 R10 2.65203 0.00023 -0.00010 0.00045 0.00035 2.65238 R11 2.62222 0.00001 -0.00001 -0.00007 -0.00009 2.62213 R12 2.03742 0.00012 -0.00005 0.00037 0.00032 2.03774 R13 2.62587 -0.00007 0.00003 -0.00004 -0.00000 2.62587 R14 2.04686 0.00000 -0.00000 -0.00000 -0.00000 2.04685 R15 2.62554 0.00013 -0.00005 0.00016 0.00012 2.62566 R16 2.04590 -0.00001 0.00000 -0.00002 -0.00001 2.04589 R17 2.61664 -0.00009 0.00004 -0.00006 -0.00002 2.61661 R18 2.04385 0.00001 -0.00001 0.00001 0.00001 2.04386 R19 3.64552 0.00001 -0.00004 0.00017 0.00013 3.64564 A1 1.88860 0.00057 -0.00077 0.00166 0.00088 1.88948 A2 1.90082 0.00022 -0.00159 0.00102 -0.00057 1.90025 A3 1.97241 0.00058 0.00152 0.00071 0.00223 1.97464 A4 1.88578 -0.00028 -0.00087 -0.00020 -0.00108 1.88469 A5 1.91017 -0.00016 -0.00020 0.00016 -0.00004 1.91012 A6 1.90416 -0.00096 0.00179 -0.00334 -0.00154 1.90262 A7 1.98325 0.00139 -0.00017 0.00293 0.00275 1.98601 A8 2.13320 -0.00099 -0.00015 -0.00116 -0.00132 2.13188 A9 2.16655 -0.00040 0.00044 -0.00183 -0.00140 2.16514 A10 2.25795 -0.00073 0.00028 -0.00326 -0.00299 2.25496 A11 2.02814 0.00035 -0.00010 0.00160 0.00149 2.02963 A12 1.99676 0.00038 -0.00019 0.00179 0.00160 1.99837 A13 2.14954 -0.00053 0.00032 -0.00253 -0.00221 2.14732 A14 2.08286 0.00045 -0.00032 0.00215 0.00183 2.08470 A15 2.05078 0.00009 -0.00000 0.00038 0.00038 2.05116 A16 2.10355 0.00003 -0.00003 0.00005 0.00002 2.10356 A17 2.06569 -0.00000 -0.00001 -0.00008 -0.00010 2.06559 A18 2.11392 -0.00003 0.00004 0.00004 0.00008 2.11401 A19 2.11186 -0.00005 0.00001 -0.00020 -0.00018 2.11168 A20 2.07560 -0.00000 0.00003 -0.00000 0.00003 2.07563 A21 2.09572 0.00005 -0.00005 0.00020 0.00015 2.09587 A22 2.08276 0.00004 -0.00000 0.00019 0.00019 2.08295 A23 2.10976 -0.00001 -0.00001 -0.00008 -0.00010 2.10966 A24 2.09066 -0.00003 0.00001 -0.00010 -0.00009 2.09058 A25 2.08854 0.00001 -0.00002 0.00007 0.00004 2.08858 A26 2.10625 -0.00001 0.00002 -0.00007 -0.00005 2.10620 A27 2.08840 0.00000 0.00000 0.00001 0.00001 2.08840 A28 2.12888 -0.00013 0.00004 -0.00048 -0.00044 2.12844 A29 2.09763 0.00012 -0.00006 0.00070 0.00064 2.09827 A30 2.05667 0.00001 0.00002 -0.00022 -0.00020 2.05647 D1 2.59586 0.00012 -0.02864 0.00061 -0.02804 2.56783 D2 -0.56573 0.00010 -0.02370 -0.00275 -0.02646 -0.59218 D3 -1.64144 0.00024 -0.03100 0.00185 -0.02915 -1.67059 D4 1.48016 0.00022 -0.02606 -0.00152 -0.02757 1.45259 D5 0.47770 -0.00044 -0.02883 -0.00121 -0.03004 0.44766 D6 -2.68389 -0.00046 -0.02389 -0.00457 -0.02847 -2.71235 D7 3.07549 0.00026 0.00049 0.00751 0.00801 3.08350 D8 -0.03632 0.00006 0.00116 0.00193 0.00309 -0.03323 D9 -0.04566 0.00029 -0.00455 0.01094 0.00639 -0.03927 D10 3.12571 0.00009 -0.00387 0.00535 0.00148 3.12719 D11 -0.03099 0.00009 -0.00506 0.00364 -0.00143 -0.03241 D12 3.11481 0.00007 -0.00453 0.00324 -0.00129 3.11353 D13 3.08126 0.00028 -0.00573 0.00914 0.00341 3.08468 D14 -0.05612 0.00026 -0.00519 0.00874 0.00355 -0.05257 D15 -3.13574 -0.00004 0.00062 -0.00062 -0.00000 -3.13574 D16 0.01263 -0.00008 0.00123 -0.00159 -0.00036 0.01227 D17 0.00172 -0.00002 0.00009 -0.00023 -0.00014 0.00158 D18 -3.13310 -0.00006 0.00070 -0.00120 -0.00049 -3.13359 D19 3.13378 0.00006 -0.00081 0.00110 0.00029 3.13407 D20 -0.00515 0.00007 -0.00061 0.00108 0.00047 -0.00469 D21 -0.00384 0.00004 -0.00030 0.00073 0.00042 -0.00342 D22 3.14041 0.00006 -0.00010 0.00071 0.00061 3.14101 D23 0.00126 -0.00002 0.00020 -0.00052 -0.00031 0.00095 D24 -3.14131 0.00001 -0.00002 -0.00003 -0.00006 -3.14137 D25 3.13588 0.00002 -0.00042 0.00048 0.00005 3.13594 D26 -0.00669 0.00005 -0.00065 0.00096 0.00031 -0.00638 D27 -0.00222 0.00004 -0.00029 0.00078 0.00048 -0.00174 D28 3.13963 0.00004 -0.00023 0.00078 0.00055 3.14018 D29 3.14036 0.00001 -0.00007 0.00029 0.00022 3.14058 D30 -0.00097 0.00001 -0.00000 0.00029 0.00029 -0.00068 D31 0.00014 -0.00003 0.00009 -0.00028 -0.00020 -0.00006 D32 -3.13969 -0.00005 0.00023 -0.00067 -0.00043 -3.14012 D33 3.14148 -0.00002 0.00002 -0.00028 -0.00026 3.14122 D34 0.00165 -0.00004 0.00017 -0.00066 -0.00049 0.00115 D35 0.00295 -0.00002 0.00022 -0.00048 -0.00026 0.00269 D36 -3.14124 -0.00003 0.00002 -0.00046 -0.00044 3.14151 D37 -3.14039 -0.00000 0.00007 -0.00010 -0.00003 -3.14042 D38 -0.00139 -0.00001 -0.00013 -0.00008 -0.00021 -0.00160 Item Value Threshold Converged? Maximum Force 0.001386 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.060356 0.001800 NO RMS Displacement 0.011158 0.001200 NO Predicted change in Energy=-1.542761D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000100 0.024106 -0.000051 2 6 0 0.011867 -0.016665 1.516356 3 7 0 1.277734 -0.006493 2.063092 4 6 0 1.660103 0.027686 3.410630 5 6 0 0.738665 0.096591 4.464970 6 6 0 1.175551 0.134791 5.781417 7 6 0 2.530898 0.106982 6.086557 8 6 0 3.459693 0.037799 5.055492 9 6 0 3.023696 -0.002448 3.741891 10 35 0 4.358661 -0.097998 2.352460 11 1 0 4.519803 0.013636 5.268477 12 1 0 2.869736 0.138185 7.114331 13 1 0 0.441131 0.187705 6.575795 14 1 0 -0.312705 0.112846 4.225925 15 1 0 2.047398 -0.003733 1.409180 16 8 0 -1.012697 -0.035602 2.171312 17 1 0 -0.860486 -0.545308 -0.350065 18 1 0 -0.126081 1.059238 -0.324695 19 1 0 0.908870 -0.380208 -0.446797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517002 0.000000 3 N 2.427005 1.378928 0.000000 4 C 3.793288 2.511359 1.401155 0.000000 5 C 4.526305 3.038978 2.463786 1.401937 0.000000 6 C 5.900828 4.423555 3.722411 2.422166 1.387573 7 C 6.592391 5.219918 4.215634 2.815166 2.416972 8 C 6.126080 4.941250 3.703696 2.438072 2.784989 9 C 4.811047 3.744906 2.422141 1.403576 2.398753 10 Br 4.954594 4.427222 3.095839 2.901334 4.195823 11 H 6.941687 5.865221 4.559157 3.410231 3.866459 12 H 7.672248 6.287186 5.298152 3.897797 3.400339 13 H 6.592662 5.081728 4.593703 3.395551 2.133638 14 H 4.238451 2.732011 2.687300 2.136335 1.078325 15 H 2.485750 2.038391 1.009946 2.038820 3.325763 16 O 2.396608 1.216165 2.293170 2.946825 2.888878 17 H 1.089498 2.126968 3.268888 4.563389 5.114087 18 H 1.092138 2.136836 2.967829 4.266991 4.961388 19 H 1.090540 2.188778 2.564228 3.951009 4.937789 6 7 8 9 10 6 C 0.000000 7 C 1.389551 0.000000 8 C 2.398683 1.389439 0.000000 9 C 2.755747 2.398392 1.384652 0.000000 10 Br 4.684456 4.162478 2.851836 1.929192 0.000000 11 H 3.385529 2.152606 1.081564 2.137536 2.922599 12 H 2.155675 1.082637 2.144048 3.378881 4.994807 13 H 1.083148 2.147789 3.383121 3.838856 5.767602 14 H 2.152891 3.398244 3.863262 3.373300 5.037458 15 H 4.460466 4.703604 3.910485 2.528774 2.498119 16 O 4.224964 5.282665 5.322232 4.331314 5.374773 17 H 6.496387 7.304593 6.944350 5.667951 5.894338 18 H 6.311375 7.005033 6.545802 5.252180 5.349697 19 H 6.255157 6.749300 6.079195 4.707472 4.451577 11 12 13 14 15 11 H 0.000000 12 H 2.478994 0.000000 13 H 4.286601 2.488091 0.000000 14 H 4.944683 4.297844 2.468960 0.000000 15 H 4.583368 5.765859 5.413932 3.676646 0.000000 16 O 6.340616 6.287840 4.643593 2.175652 3.153734 17 H 7.799227 8.372510 7.085129 4.655418 3.441516 18 H 7.345822 8.072321 6.978400 4.651735 2.976616 19 H 6.771876 7.828434 7.061027 4.854861 2.209667 16 17 18 19 16 O 0.000000 17 H 2.576880 0.000000 18 H 2.866150 1.764813 0.000000 19 H 3.265833 1.779673 1.777087 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 3.436072 -1.500106 0.068170 2 6 0 2.678180 -0.189121 -0.022449 3 7 0 1.307372 -0.336088 0.004536 4 6 0 0.310954 0.648994 0.004609 5 6 0 0.593781 2.022080 0.013111 6 6 0 -0.434723 2.953473 0.019736 7 6 0 -1.764646 2.550789 0.019245 8 6 0 -2.065345 1.194310 0.009897 9 6 0 -1.039031 0.264867 0.001157 10 35 0 -1.516789 -1.604189 -0.011458 11 1 0 -3.092931 0.856905 0.007953 12 1 0 -2.565653 3.279109 0.025733 13 1 0 -0.186665 4.007816 0.026030 14 1 0 1.626542 2.332188 0.008258 15 1 0 0.959864 -1.283266 0.050185 16 8 0 3.246851 0.883691 -0.091327 17 1 0 4.352815 -1.405295 -0.512863 18 1 0 3.713625 -1.676519 1.109615 19 1 0 2.862138 -2.352945 -0.295894 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9441267 0.6465594 0.3848153 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 836.0279480349 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.08D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163645/Gau-439199.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.000047 -0.000131 0.002524 Ang= 0.29 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) = -3013.94116827 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001855404 -0.001617900 0.000618502 2 6 0.000668420 -0.000158682 0.000520477 3 7 0.000471480 0.000400545 0.000240493 4 6 -0.000193201 -0.000101401 0.000006976 5 6 -0.000011218 -0.000273620 0.000077662 6 6 0.000146227 0.000061101 0.000125571 7 6 -0.000147956 0.000025609 0.000048952 8 6 -0.000032736 -0.000075152 -0.000126933 9 6 0.000125277 0.000157255 0.000037036 10 35 -0.000139477 0.000049742 -0.000028749 11 1 0.000004175 0.000031530 0.000004366 12 1 0.000017487 -0.000045917 0.000003465 13 1 -0.000012306 -0.000018104 -0.000002196 14 1 0.000121262 0.000122835 0.000091094 15 1 -0.000091920 -0.000239657 0.000093586 16 8 -0.000245340 0.000285421 -0.000653672 17 1 0.000425389 0.000473578 -0.000086682 18 1 0.000364561 0.000324521 -0.000451024 19 1 0.000385280 0.000598297 -0.000518925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001855404 RMS 0.000423512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001116981 RMS 0.000271427 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.04D-05 DEPred=-1.54D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 7.07D-02 DXNew= 9.3206D-01 2.1216D-01 Trust test= 1.32D+00 RLast= 7.07D-02 DXMaxT set to 5.54D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00015 0.01407 0.01765 0.01898 0.01947 Eigenvalues --- 0.02096 0.02150 0.02174 0.02216 0.02231 Eigenvalues --- 0.02241 0.02248 0.02265 0.03982 0.07403 Eigenvalues --- 0.08344 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16008 0.16103 0.16222 0.16900 0.17176 Eigenvalues --- 0.22001 0.22490 0.23058 0.24500 0.24999 Eigenvalues --- 0.25118 0.26044 0.30315 0.30734 0.31676 Eigenvalues --- 0.35608 0.35670 0.35796 0.35929 0.36383 Eigenvalues --- 0.41445 0.42043 0.44288 0.45826 0.45937 Eigenvalues --- 0.46531 0.47489 0.48052 0.49978 0.69529 Eigenvalues --- 0.97725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-5.50105663D-05. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.70606 -0.29394 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.05941155 RMS(Int)= 0.00431441 Iteration 2 RMS(Cart)= 0.00450271 RMS(Int)= 0.00001887 Iteration 3 RMS(Cart)= 0.00001973 RMS(Int)= 0.00001136 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86672 0.00044 0.00002 0.00005 0.00007 2.86678 R2 2.05885 -0.00056 0.00114 -0.00002 0.00113 2.05998 R3 2.06384 0.00040 0.00020 0.00001 0.00021 2.06405 R4 2.06082 0.00031 -0.00030 0.00008 -0.00022 2.06061 R5 2.60580 0.00047 -0.00104 0.00050 -0.00054 2.60526 R6 2.29822 -0.00015 -0.00009 0.00019 0.00011 2.29832 R7 2.64780 0.00019 -0.00074 0.00109 0.00035 2.64814 R8 1.90852 -0.00013 -0.00050 -0.00018 -0.00069 1.90783 R9 2.64928 0.00013 -0.00073 0.00053 -0.00020 2.64908 R10 2.65238 -0.00008 0.00050 -0.00052 -0.00002 2.65236 R11 2.62213 0.00013 -0.00023 0.00029 0.00007 2.62220 R12 2.03774 -0.00014 0.00059 -0.00057 0.00002 2.03776 R13 2.62587 -0.00010 0.00007 -0.00013 -0.00006 2.62581 R14 2.04685 0.00001 -0.00001 0.00000 -0.00001 2.04684 R15 2.62566 0.00005 0.00015 -0.00007 0.00008 2.62574 R16 2.04589 0.00001 -0.00002 0.00003 0.00001 2.04590 R17 2.61661 -0.00009 0.00004 -0.00009 -0.00005 2.61656 R18 2.04386 0.00000 0.00001 -0.00000 0.00001 2.04387 R19 3.64564 -0.00008 0.00019 -0.00057 -0.00038 3.64526 A1 1.88948 0.00043 0.00092 0.00082 0.00170 1.89118 A2 1.90025 0.00018 -0.00449 -0.00135 -0.00585 1.89440 A3 1.97464 0.00046 0.00775 0.00309 0.01082 1.98546 A4 1.88469 -0.00022 -0.00449 -0.00186 -0.00638 1.87831 A5 1.91012 -0.00009 -0.00052 -0.00008 -0.00065 1.90947 A6 1.90262 -0.00078 0.00032 -0.00084 -0.00051 1.90211 A7 1.98601 0.00066 0.00605 0.00106 0.00711 1.99311 A8 2.13188 -0.00112 -0.00336 -0.00362 -0.00698 2.12490 A9 2.16514 0.00046 -0.00264 0.00257 -0.00007 2.16507 A10 2.25496 0.00060 -0.00573 0.00448 -0.00128 2.25368 A11 2.02963 -0.00029 0.00298 -0.00200 0.00095 2.03057 A12 1.99837 -0.00030 0.00291 -0.00235 0.00053 1.99889 A13 2.14732 0.00075 -0.00413 0.00428 0.00015 2.14747 A14 2.08470 -0.00064 0.00331 -0.00371 -0.00041 2.08429 A15 2.05116 -0.00011 0.00081 -0.00056 0.00025 2.05141 A16 2.10356 0.00000 -0.00003 -0.00003 -0.00006 2.10350 A17 2.06559 0.00007 -0.00025 0.00041 0.00016 2.06575 A18 2.11401 -0.00007 0.00028 -0.00038 -0.00010 2.11391 A19 2.11168 0.00001 -0.00037 0.00023 -0.00014 2.11154 A20 2.07563 -0.00002 0.00014 -0.00007 0.00006 2.07569 A21 2.09587 0.00000 0.00023 -0.00015 0.00008 2.09595 A22 2.08295 -0.00003 0.00041 -0.00023 0.00018 2.08313 A23 2.10966 0.00003 -0.00026 0.00021 -0.00005 2.10962 A24 2.09058 -0.00000 -0.00015 0.00001 -0.00014 2.09044 A25 2.08858 0.00001 0.00004 -0.00011 -0.00008 2.08850 A26 2.10620 -0.00001 -0.00005 0.00004 -0.00001 2.10619 A27 2.08840 0.00000 0.00001 0.00008 0.00009 2.08849 A28 2.12844 0.00012 -0.00085 0.00071 -0.00015 2.12829 A29 2.09827 -0.00028 0.00124 -0.00143 -0.00019 2.09808 A30 2.05647 0.00016 -0.00039 0.00072 0.00033 2.05681 D1 2.56783 0.00013 -0.11367 -0.04604 -0.15970 2.40813 D2 -0.59218 0.00006 -0.11127 -0.04506 -0.15632 -0.74851 D3 -1.67059 0.00021 -0.12101 -0.04853 -0.16952 -1.84011 D4 1.45259 0.00014 -0.11861 -0.04755 -0.16614 1.28645 D5 0.44766 -0.00035 -0.11865 -0.04852 -0.16718 0.28047 D6 -2.71235 -0.00042 -0.11625 -0.04753 -0.16381 -2.87616 D7 3.08350 0.00016 0.01086 0.00705 0.01791 3.10141 D8 -0.03323 -0.00001 0.00318 0.00032 0.00351 -0.02972 D9 -0.03927 0.00024 0.00841 0.00612 0.01453 -0.02475 D10 3.12719 0.00007 0.00073 -0.00061 0.00012 3.12731 D11 -0.03241 0.00008 -0.01398 -0.00282 -0.01679 -0.04921 D12 3.11353 0.00006 -0.01256 -0.00283 -0.01539 3.09813 D13 3.08468 0.00025 -0.00641 0.00381 -0.00260 3.08208 D14 -0.05257 0.00023 -0.00499 0.00379 -0.00120 -0.05377 D15 -3.13574 -0.00005 0.00122 -0.00086 0.00036 -3.13539 D16 0.01227 -0.00008 0.00197 -0.00128 0.00069 0.01296 D17 0.00158 -0.00003 -0.00017 -0.00086 -0.00102 0.00056 D18 -3.13359 -0.00006 0.00058 -0.00127 -0.00069 -3.13428 D19 3.13407 0.00007 -0.00110 0.00092 -0.00018 3.13388 D20 -0.00469 0.00007 0.00003 0.00081 0.00084 -0.00385 D21 -0.00342 0.00004 0.00025 0.00089 0.00114 -0.00228 D22 3.14101 0.00005 0.00138 0.00079 0.00216 -3.14001 D23 0.00095 -0.00001 -0.00027 0.00025 -0.00002 0.00093 D24 -3.14137 0.00001 0.00002 0.00016 0.00018 -3.14119 D25 3.13594 0.00003 -0.00104 0.00068 -0.00036 3.13558 D26 -0.00638 0.00005 -0.00075 0.00059 -0.00016 -0.00654 D27 -0.00174 0.00003 0.00062 0.00036 0.00098 -0.00076 D28 3.14018 0.00003 0.00068 0.00015 0.00084 3.14102 D29 3.14058 0.00001 0.00033 0.00046 0.00078 3.14137 D30 -0.00068 0.00001 0.00039 0.00025 0.00064 -0.00004 D31 -0.00006 -0.00002 -0.00053 -0.00034 -0.00087 -0.00092 D32 -3.14012 -0.00004 -0.00064 -0.00044 -0.00108 -3.14120 D33 3.14122 -0.00001 -0.00059 -0.00013 -0.00073 3.14049 D34 0.00115 -0.00003 -0.00070 -0.00024 -0.00094 0.00021 D35 0.00269 -0.00002 0.00010 -0.00030 -0.00020 0.00248 D36 3.14151 -0.00002 -0.00100 -0.00020 -0.00120 3.14030 D37 -3.14042 -0.00000 0.00020 -0.00020 0.00001 -3.14041 D38 -0.00160 -0.00001 -0.00089 -0.00010 -0.00099 -0.00259 Item Value Threshold Converged? Maximum Force 0.001117 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.319268 0.001800 NO RMS Displacement 0.059529 0.001200 NO Predicted change in Energy=-3.147828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002966 0.022184 -0.001636 2 6 0 0.018386 -0.000779 1.515077 3 7 0 1.283646 0.005668 2.062552 4 6 0 1.663505 0.033157 3.411142 5 6 0 0.741189 0.117590 4.463443 6 6 0 1.175958 0.148579 5.780816 7 6 0 2.530032 0.098052 6.088547 8 6 0 3.459776 0.014378 5.059357 9 6 0 3.025832 -0.018548 3.744902 10 35 0 4.361375 -0.132882 2.357728 11 1 0 4.518932 -0.026520 5.274540 12 1 0 2.867296 0.122880 7.117019 13 1 0 0.440942 0.213698 6.573728 14 1 0 -0.309313 0.151137 4.222349 15 1 0 2.054110 -0.002208 1.410186 16 8 0 -1.006741 -0.007249 2.169497 17 1 0 -0.768134 -0.674287 -0.344786 18 1 0 -0.295030 1.022196 -0.329778 19 1 0 0.952944 -0.235936 -0.458405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517037 0.000000 3 N 2.432389 1.378642 0.000000 4 C 3.797934 2.510505 1.401337 0.000000 5 C 4.527671 3.037980 2.463953 1.401832 0.000000 6 C 5.902761 4.422535 3.722568 2.422061 1.387608 7 C 6.596376 5.218694 4.215525 2.814885 2.416879 8 C 6.132234 4.940174 3.703574 2.437940 2.785045 9 C 4.817866 3.743952 2.422004 1.403568 2.398839 10 Br 4.963680 4.425954 3.094954 2.900992 4.195536 11 H 6.948955 5.864226 4.559055 3.410172 3.866521 12 H 7.676184 6.285964 5.298049 3.897523 3.400268 13 H 6.593114 5.080798 4.593925 3.395469 2.133703 14 H 4.237042 2.731261 2.687639 2.136349 1.078336 15 H 2.495075 2.038425 1.009583 2.039031 3.325732 16 O 2.392123 1.216221 2.292919 2.945086 2.886699 17 H 1.090094 2.128689 3.235338 4.529939 5.101391 18 H 1.092247 2.132650 3.041182 4.336882 4.986685 19 H 1.090425 2.196208 2.554009 3.943439 4.939070 6 7 8 9 10 6 C 0.000000 7 C 1.389521 0.000000 8 C 2.398820 1.389482 0.000000 9 C 2.755887 2.398351 1.384623 0.000000 10 Br 4.684404 4.162471 2.851906 1.928989 0.000000 11 H 3.385624 2.152638 1.081568 2.137569 2.923001 12 H 2.155626 1.082644 2.144010 3.378802 4.994851 13 H 1.083143 2.147806 3.383254 3.838991 5.767545 14 H 2.152872 3.398146 3.863330 3.373417 5.037143 15 H 4.460526 4.703575 3.910578 2.528915 2.497676 16 O 4.222568 5.280038 5.319918 4.329397 5.372884 17 H 6.479167 7.270638 6.895958 5.616914 5.823106 18 H 6.345579 7.073183 6.645076 5.358572 5.499000 19 H 6.255036 6.742503 6.065687 4.691686 4.422514 11 12 13 14 15 11 H 0.000000 12 H 2.478900 0.000000 13 H 4.286677 2.488093 0.000000 14 H 4.944757 4.297763 2.468964 0.000000 15 H 4.583577 5.765836 5.413972 3.676621 0.000000 16 O 6.338354 6.285147 4.641320 2.173865 3.153631 17 H 7.742706 8.338487 7.079281 4.663750 3.390675 18 H 7.462065 8.140262 6.989544 4.634739 3.097634 19 H 6.754761 7.821799 7.065071 4.863392 2.181474 16 17 18 19 16 O 0.000000 17 H 2.612182 0.000000 18 H 2.795115 1.761281 0.000000 19 H 3.286113 1.779655 1.776762 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 3.444468 -1.495639 0.056773 2 6 0 2.676185 -0.189806 -0.020319 3 7 0 1.305954 -0.337345 0.016463 4 6 0 0.309929 0.648373 0.010071 5 6 0 0.593177 2.021257 0.019622 6 6 0 -0.435097 2.952980 0.020036 7 6 0 -1.765030 2.550508 0.012146 8 6 0 -2.066140 1.194077 0.002809 9 6 0 -1.040057 0.264384 0.000388 10 35 0 -1.517561 -1.604539 -0.010480 11 1 0 -3.093826 0.857021 -0.003811 12 1 0 -2.565916 3.278998 0.013017 13 1 0 -0.186832 4.007263 0.027140 14 1 0 1.626020 2.331165 0.020185 15 1 0 0.958386 -1.284079 0.062828 16 8 0 3.243870 0.883462 -0.091188 17 1 0 4.267585 -1.452305 -0.656604 18 1 0 3.877066 -1.585645 1.055653 19 1 0 2.834910 -2.376635 -0.146480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9445383 0.6459488 0.3846496 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 835.9836129002 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.08D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163645/Gau-439199.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000466 -0.000584 -0.000233 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) = -3013.94120943 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001055810 -0.000746347 0.000257630 2 6 0.000405647 -0.000155968 0.000293298 3 7 0.000137670 0.000291372 0.000025035 4 6 -0.000138027 -0.000014813 -0.000050966 5 6 -0.000077024 -0.000288355 0.000135381 6 6 0.000170018 0.000004014 0.000098490 7 6 -0.000120833 0.000033267 0.000061764 8 6 -0.000033217 -0.000074262 -0.000114507 9 6 0.000088045 0.000214993 0.000036546 10 35 -0.000073881 0.000020955 -0.000031965 11 1 0.000000639 0.000016746 0.000001886 12 1 0.000016914 -0.000017048 0.000003134 13 1 -0.000010376 -0.000021361 -0.000002871 14 1 0.000149010 0.000122280 0.000075765 15 1 0.000032932 -0.000262877 -0.000035168 16 8 -0.000361578 0.000179448 -0.000353068 17 1 0.000339908 0.000291032 0.000066054 18 1 0.000289804 0.000083946 -0.000243099 19 1 0.000240160 0.000322976 -0.000223339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055810 RMS 0.000242677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000766155 RMS 0.000205192 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -4.12D-05 DEPred=-3.15D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 9.3206D-01 1.2092D+00 Trust test= 1.31D+00 RLast= 4.03D-01 DXMaxT set to 9.32D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00017 0.00885 0.01765 0.01901 0.01951 Eigenvalues --- 0.02092 0.02150 0.02174 0.02217 0.02231 Eigenvalues --- 0.02241 0.02248 0.02265 0.03975 0.07382 Eigenvalues --- 0.08135 0.15957 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16046 0.16151 0.16890 0.17016 Eigenvalues --- 0.22001 0.22490 0.23150 0.24501 0.24935 Eigenvalues --- 0.25017 0.26719 0.30342 0.30754 0.31733 Eigenvalues --- 0.35449 0.35616 0.35671 0.35798 0.36029 Eigenvalues --- 0.41673 0.42080 0.44435 0.45819 0.45999 Eigenvalues --- 0.46531 0.47461 0.48054 0.50609 0.76425 Eigenvalues --- 0.98580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.91154491D-05. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 1.69513 -0.01735 -1.01505 0.33727 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02252872 RMS(Int)= 0.00051227 Iteration 2 RMS(Cart)= 0.00060052 RMS(Int)= 0.00001603 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86678 0.00014 0.00043 -0.00013 0.00030 2.86708 R2 2.05998 -0.00044 -0.00005 -0.00043 -0.00049 2.05949 R3 2.06405 0.00007 0.00082 -0.00066 0.00016 2.06421 R4 2.06061 0.00023 0.00054 0.00019 0.00073 2.06133 R5 2.60526 0.00021 -0.00053 0.00014 -0.00040 2.60486 R6 2.29832 0.00011 -0.00016 0.00028 0.00013 2.29845 R7 2.64814 0.00020 -0.00043 0.00039 -0.00004 2.64810 R8 1.90783 0.00005 -0.00052 0.00037 -0.00015 1.90768 R9 2.64908 0.00016 -0.00053 0.00038 -0.00015 2.64893 R10 2.65236 -0.00003 0.00045 -0.00010 0.00034 2.65270 R11 2.62220 0.00013 0.00005 0.00014 0.00019 2.62239 R12 2.03776 -0.00016 0.00028 -0.00034 -0.00007 2.03769 R13 2.62581 -0.00010 -0.00013 -0.00008 -0.00021 2.62560 R14 2.04684 0.00000 -0.00001 0.00000 -0.00000 2.04684 R15 2.62574 0.00002 0.00022 -0.00007 0.00015 2.62589 R16 2.04590 0.00001 -0.00001 0.00002 0.00001 2.04591 R17 2.61656 -0.00008 -0.00015 -0.00005 -0.00019 2.61636 R18 2.04387 0.00000 0.00002 -0.00001 0.00001 2.04388 R19 3.64526 -0.00003 -0.00010 0.00009 -0.00001 3.64525 A1 1.89118 0.00015 0.00275 -0.00081 0.00194 1.89312 A2 1.89440 0.00022 -0.00062 0.00046 -0.00014 1.89426 A3 1.98546 0.00008 0.00527 -0.00184 0.00341 1.98887 A4 1.87831 -0.00003 -0.00250 0.00126 -0.00120 1.87711 A5 1.90947 0.00000 0.00002 -0.00018 -0.00020 1.90927 A6 1.90211 -0.00042 -0.00531 0.00128 -0.00403 1.89808 A7 1.99311 -0.00018 0.00618 -0.00328 0.00290 1.99601 A8 2.12490 -0.00048 -0.00492 0.00120 -0.00372 2.12118 A9 2.16507 0.00065 -0.00119 0.00206 0.00087 2.16594 A10 2.25368 0.00077 -0.00321 0.00318 -0.00010 2.25358 A11 2.03057 -0.00039 0.00166 -0.00161 -0.00002 2.03055 A12 1.99889 -0.00037 0.00180 -0.00158 0.00015 1.99904 A13 2.14747 0.00075 -0.00174 0.00208 0.00034 2.14782 A14 2.08429 -0.00062 0.00137 -0.00168 -0.00031 2.08399 A15 2.05141 -0.00014 0.00036 -0.00039 -0.00003 2.05137 A16 2.10350 -0.00000 0.00004 -0.00001 0.00003 2.10353 A17 2.06575 0.00005 0.00011 0.00004 0.00016 2.06591 A18 2.11391 -0.00005 -0.00015 -0.00003 -0.00018 2.11373 A19 2.11154 0.00004 -0.00022 0.00022 0.00000 2.11154 A20 2.07569 -0.00003 -0.00003 -0.00009 -0.00012 2.07557 A21 2.09595 -0.00001 0.00025 -0.00012 0.00012 2.09607 A22 2.08313 -0.00004 0.00021 -0.00021 -0.00000 2.08312 A23 2.10962 0.00004 -0.00003 0.00013 0.00011 2.10972 A24 2.09044 0.00000 -0.00018 0.00008 -0.00010 2.09034 A25 2.08850 0.00002 0.00003 0.00004 0.00007 2.08857 A26 2.10619 -0.00001 -0.00010 0.00001 -0.00009 2.10609 A27 2.08849 -0.00001 0.00007 -0.00005 0.00002 2.08852 A28 2.12829 0.00012 -0.00043 0.00036 -0.00006 2.12822 A29 2.09808 -0.00020 0.00035 -0.00033 0.00002 2.09811 A30 2.05681 0.00008 0.00008 -0.00003 0.00004 2.05685 D1 2.40813 -0.00001 -0.06393 -0.00100 -0.06489 2.34324 D2 -0.74851 -0.00004 -0.05965 -0.00184 -0.06146 -0.80997 D3 -1.84011 0.00016 -0.06563 0.00030 -0.06534 -1.90545 D4 1.28645 0.00012 -0.06135 -0.00054 -0.06191 1.22454 D5 0.28047 -0.00017 -0.06938 0.00105 -0.06834 0.21214 D6 -2.87616 -0.00020 -0.06510 0.00021 -0.06490 -2.94107 D7 3.10141 0.00013 0.02379 -0.00274 0.02105 3.12246 D8 -0.02972 -0.00001 0.00798 -0.00238 0.00561 -0.02411 D9 -0.02475 0.00018 0.01944 -0.00187 0.01756 -0.00718 D10 3.12731 0.00004 0.00363 -0.00150 0.00212 3.12943 D11 -0.04921 0.00012 0.00012 0.00325 0.00337 -0.04583 D12 3.09813 0.00009 -0.00011 0.00237 0.00226 3.10039 D13 3.08208 0.00026 0.01569 0.00289 0.01859 3.10067 D14 -0.05377 0.00023 0.01546 0.00201 0.01747 -0.03629 D15 -3.13539 -0.00005 -0.00116 -0.00122 -0.00238 -3.13777 D16 0.01296 -0.00009 -0.00285 -0.00139 -0.00423 0.00872 D17 0.00056 -0.00003 -0.00093 -0.00036 -0.00129 -0.00073 D18 -3.13428 -0.00006 -0.00262 -0.00053 -0.00314 -3.13742 D19 3.13388 0.00006 0.00198 0.00095 0.00293 3.13681 D20 -0.00385 0.00005 0.00194 0.00028 0.00222 -0.00163 D21 -0.00228 0.00003 0.00177 0.00011 0.00187 -0.00040 D22 -3.14001 0.00002 0.00173 -0.00056 0.00117 -3.13884 D23 0.00093 0.00000 -0.00063 0.00057 -0.00006 0.00087 D24 -3.14119 0.00001 -0.00007 0.00026 0.00019 -3.14100 D25 3.13558 0.00004 0.00110 0.00074 0.00184 3.13742 D26 -0.00654 0.00004 0.00167 0.00043 0.00210 -0.00444 D27 -0.00076 0.00001 0.00141 -0.00051 0.00090 0.00015 D28 3.14102 0.00001 0.00142 -0.00060 0.00082 -3.14135 D29 3.14137 0.00001 0.00084 -0.00019 0.00064 -3.14118 D30 -0.00004 0.00000 0.00085 -0.00029 0.00056 0.00052 D31 -0.00092 -0.00001 -0.00059 0.00025 -0.00034 -0.00126 D32 -3.14120 -0.00002 -0.00130 0.00034 -0.00096 3.14103 D33 3.14049 -0.00000 -0.00060 0.00034 -0.00026 3.14023 D34 0.00021 -0.00001 -0.00131 0.00043 -0.00088 -0.00067 D35 0.00248 -0.00002 -0.00103 -0.00005 -0.00108 0.00140 D36 3.14030 -0.00000 -0.00099 0.00060 -0.00039 3.13992 D37 -3.14041 -0.00001 -0.00032 -0.00015 -0.00046 -3.14088 D38 -0.00259 0.00001 -0.00028 0.00051 0.00023 -0.00236 Item Value Threshold Converged? Maximum Force 0.000766 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.099663 0.001800 NO RMS Displacement 0.022532 0.001200 NO Predicted change in Energy=-1.920492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004381 0.014986 -0.002297 2 6 0 0.020344 0.018433 1.514692 3 7 0 1.285124 0.016617 2.062782 4 6 0 1.664244 0.039607 3.411643 5 6 0 0.741932 0.123616 4.463876 6 6 0 1.176293 0.147181 5.781642 7 6 0 2.529888 0.089408 6.089698 8 6 0 3.459807 0.007032 5.060451 9 6 0 3.026448 -0.017824 3.745735 10 35 0 4.362213 -0.130070 2.358610 11 1 0 4.518713 -0.038513 5.275964 12 1 0 2.866885 0.107679 7.118399 13 1 0 0.441119 0.211978 6.574433 14 1 0 -0.308240 0.164501 4.222628 15 1 0 2.055690 -0.008579 1.411104 16 8 0 -1.005722 0.034477 2.167598 17 1 0 -0.733124 -0.724364 -0.334017 18 1 0 -0.347769 0.993263 -0.346167 19 1 0 0.962275 -0.198318 -0.460497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517194 0.000000 3 N 2.434621 1.378432 0.000000 4 C 3.799987 2.510235 1.401315 0.000000 5 C 4.529403 3.038000 2.464094 1.401753 0.000000 6 C 5.904695 4.422631 3.722742 2.422100 1.387707 7 C 6.598520 5.218576 4.215541 2.814925 2.416869 8 C 6.134500 4.939884 3.703426 2.437966 2.785021 9 C 4.820243 3.743732 2.421926 1.403750 2.398905 10 Br 4.966091 4.425616 3.094755 2.901155 4.195585 11 H 6.951351 5.863935 4.558912 3.410248 3.866503 12 H 7.678351 6.285881 5.298067 3.897566 3.400319 13 H 6.594745 5.080895 4.594073 3.395437 2.133717 14 H 4.238475 2.731706 2.688049 2.136349 1.078301 15 H 2.498429 2.038160 1.009501 2.039045 3.326087 16 O 2.389876 1.216288 2.293312 2.945572 2.887064 17 H 1.089836 2.130066 3.219786 4.512315 5.090642 18 H 1.092332 2.132744 3.069726 4.367928 5.008019 19 H 1.090811 2.198997 2.552914 3.942441 4.939802 6 7 8 9 10 6 C 0.000000 7 C 1.389409 0.000000 8 C 2.398791 1.389562 0.000000 9 C 2.755942 2.398381 1.384521 0.000000 10 Br 4.684453 4.162523 2.851855 1.928985 0.000000 11 H 3.385552 2.152661 1.081573 2.137495 2.922983 12 H 2.155593 1.082647 2.144023 3.378767 4.994809 13 H 1.083142 2.147778 3.383286 3.839045 5.767594 14 H 2.152827 3.398023 3.863279 3.373546 5.037307 15 H 4.460852 4.703585 3.910182 2.528430 2.496513 16 O 4.223175 5.280761 5.320744 4.330318 5.373853 17 H 6.465814 7.250765 6.871383 5.592670 5.793607 18 H 6.370924 7.107618 6.685942 5.399195 5.546317 19 H 6.255356 6.741310 6.063062 4.688900 4.417194 11 12 13 14 15 11 H 0.000000 12 H 2.478804 0.000000 13 H 4.286670 2.488196 0.000000 14 H 4.944715 4.297690 2.468761 0.000000 15 H 4.583069 5.765827 5.414375 3.677334 0.000000 16 O 6.339295 6.285927 4.641665 2.174060 3.153789 17 H 7.715184 8.318104 7.069813 4.661933 3.366791 18 H 7.507035 8.175452 7.009098 4.643522 3.141386 19 H 6.751354 7.820540 7.066130 4.865954 2.175879 16 17 18 19 16 O 0.000000 17 H 2.628350 0.000000 18 H 2.769691 1.760366 0.000000 19 H 3.291518 1.779634 1.774585 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 3.447510 -1.494080 0.033617 2 6 0 2.675649 -0.188792 -0.014671 3 7 0 1.305586 -0.336795 0.018471 4 6 0 0.309374 0.648693 0.010685 5 6 0 0.591852 2.021667 0.018555 6 6 0 -0.436962 2.952935 0.014785 7 6 0 -1.766562 2.549811 0.004201 8 6 0 -2.066987 1.193130 -0.002513 9 6 0 -1.040578 0.263950 -0.000095 10 35 0 -1.517172 -1.605220 -0.006845 11 1 0 -3.094525 0.855629 -0.010255 12 1 0 -2.567887 3.277817 0.001045 13 1 0 -0.189114 4.007325 0.020494 14 1 0 1.624440 2.332273 0.022913 15 1 0 0.957970 -1.284069 0.048905 16 8 0 3.244463 0.885104 -0.065200 17 1 0 4.230035 -1.460657 -0.724197 18 1 0 3.935468 -1.573061 1.007705 19 1 0 2.830063 -2.379727 -0.122128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9445709 0.6457056 0.3845023 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 835.9317312943 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.07D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163645/Gau-439199.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000066 -0.000212 -0.000247 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) = -3013.94123049 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019414 0.000185299 -0.000152530 2 6 -0.000050307 -0.000216740 -0.000044388 3 7 0.000006387 0.000038869 -0.000089429 4 6 0.000010041 0.000118969 -0.000028827 5 6 -0.000086191 -0.000183493 0.000179929 6 6 0.000115683 -0.000030251 0.000042086 7 6 -0.000052461 0.000018757 0.000050011 8 6 -0.000020330 -0.000039134 -0.000056647 9 6 -0.000020261 0.000175012 -0.000008680 10 35 -0.000070522 -0.000007721 -0.000026463 11 1 -0.000002718 0.000000076 0.000000249 12 1 0.000011170 0.000010305 0.000001788 13 1 -0.000004380 -0.000014693 0.000000566 14 1 0.000122802 0.000068196 0.000040963 15 1 0.000064152 -0.000192309 -0.000064835 16 8 -0.000236973 0.000119853 -0.000050852 17 1 0.000120228 0.000012394 0.000112202 18 1 0.000063058 -0.000075159 0.000040870 19 1 0.000050035 0.000011769 0.000053988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236973 RMS 0.000089402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000708651 RMS 0.000166796 Search for a local minimum. Step number 9 out of a maximum of 97 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 7 8 9 DE= -2.11D-05 DEPred=-1.92D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.5675D+00 4.8885D-01 Trust test= 1.10D+00 RLast= 1.63D-01 DXMaxT set to 9.32D-01 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00013 0.00812 0.01819 0.01937 0.01991 Eigenvalues --- 0.02089 0.02151 0.02175 0.02218 0.02233 Eigenvalues --- 0.02241 0.02248 0.02265 0.04101 0.07368 Eigenvalues --- 0.08211 0.15987 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16137 0.16191 0.16901 0.17315 Eigenvalues --- 0.22001 0.22491 0.23179 0.24502 0.25007 Eigenvalues --- 0.25232 0.28065 0.30335 0.30853 0.31746 Eigenvalues --- 0.35609 0.35671 0.35797 0.35985 0.37668 Eigenvalues --- 0.41690 0.42071 0.44365 0.45828 0.46058 Eigenvalues --- 0.46531 0.47464 0.48049 0.51601 0.71803 Eigenvalues --- 0.98678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.57976510D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.20625 0.13115 0.35426 -0.69166 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03010032 RMS(Int)= 0.00110463 Iteration 2 RMS(Cart)= 0.00115751 RMS(Int)= 0.00001651 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00001648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86708 -0.00006 0.00018 -0.00011 0.00007 2.86715 R2 2.05949 -0.00012 0.00039 -0.00011 0.00028 2.05977 R3 2.06421 -0.00010 0.00031 -0.00054 -0.00022 2.06398 R4 2.06133 0.00002 0.00016 -0.00011 0.00004 2.06138 R5 2.60486 0.00009 -0.00058 0.00017 -0.00040 2.60445 R6 2.29845 0.00017 -0.00001 0.00018 0.00016 2.29862 R7 2.64810 0.00019 -0.00025 0.00033 0.00008 2.64819 R8 1.90768 0.00010 -0.00041 0.00023 -0.00018 1.90750 R9 2.64893 0.00016 -0.00038 0.00031 -0.00007 2.64886 R10 2.65270 -0.00011 0.00031 -0.00024 0.00007 2.65277 R11 2.62239 0.00009 0.00000 0.00012 0.00012 2.62251 R12 2.03769 -0.00013 0.00021 -0.00025 -0.00004 2.03765 R13 2.62560 -0.00005 -0.00006 -0.00004 -0.00011 2.62550 R14 2.04684 0.00000 -0.00001 0.00001 -0.00000 2.04684 R15 2.62589 -0.00000 0.00014 -0.00004 0.00009 2.62599 R16 2.04591 0.00001 -0.00000 0.00001 0.00001 2.04591 R17 2.61636 -0.00004 -0.00007 -0.00004 -0.00011 2.61625 R18 2.04388 -0.00000 0.00001 -0.00001 0.00000 2.04388 R19 3.64525 -0.00003 -0.00004 -0.00007 -0.00011 3.64514 A1 1.89312 -0.00009 0.00158 -0.00091 0.00064 1.89376 A2 1.89426 0.00003 -0.00240 -0.00014 -0.00254 1.89172 A3 1.98887 -0.00010 0.00590 -0.00113 0.00474 1.99361 A4 1.87711 0.00009 -0.00315 0.00080 -0.00235 1.87476 A5 1.90927 0.00006 -0.00029 -0.00016 -0.00051 1.90876 A6 1.89808 0.00002 -0.00207 0.00165 -0.00041 1.89768 A7 1.99601 -0.00058 0.00490 -0.00253 0.00236 1.99837 A8 2.12118 0.00009 -0.00403 0.00123 -0.00281 2.11837 A9 2.16594 0.00049 -0.00082 0.00128 0.00046 2.16639 A10 2.25358 0.00071 -0.00252 0.00261 0.00001 2.25359 A11 2.03055 -0.00036 0.00134 -0.00131 -0.00004 2.03051 A12 1.99904 -0.00034 0.00132 -0.00129 -0.00004 1.99900 A13 2.14782 0.00065 -0.00141 0.00184 0.00043 2.14824 A14 2.08399 -0.00054 0.00107 -0.00154 -0.00047 2.08351 A15 2.05137 -0.00010 0.00034 -0.00029 0.00005 2.05142 A16 2.10353 -0.00002 -0.00000 -0.00004 -0.00004 2.10349 A17 2.06591 0.00002 0.00002 0.00002 0.00004 2.06595 A18 2.11373 -0.00001 -0.00001 0.00002 0.00001 2.11374 A19 2.11154 0.00004 -0.00017 0.00017 -0.00001 2.11154 A20 2.07557 -0.00002 0.00002 -0.00007 -0.00005 2.07552 A21 2.09607 -0.00002 0.00016 -0.00010 0.00006 2.09613 A22 2.08312 -0.00004 0.00019 -0.00017 0.00002 2.08314 A23 2.10972 0.00003 -0.00006 0.00011 0.00005 2.10977 A24 2.09034 0.00001 -0.00013 0.00006 -0.00007 2.09027 A25 2.08857 0.00001 0.00002 -0.00002 0.00000 2.08858 A26 2.10609 -0.00000 -0.00006 0.00002 -0.00003 2.10606 A27 2.08852 -0.00000 0.00004 -0.00001 0.00003 2.08855 A28 2.12822 0.00012 -0.00037 0.00034 -0.00002 2.12820 A29 2.09811 -0.00019 0.00038 -0.00048 -0.00010 2.09801 A30 2.05685 0.00007 -0.00002 0.00014 0.00012 2.05697 D1 2.34324 -0.00002 -0.08666 0.00010 -0.08653 2.25670 D2 -0.80997 -0.00010 -0.08372 -0.00198 -0.08568 -0.89565 D3 -1.90545 0.00004 -0.09083 0.00048 -0.09034 -1.99579 D4 1.22454 -0.00003 -0.08789 -0.00159 -0.08949 1.13505 D5 0.21214 0.00003 -0.09128 0.00174 -0.08956 0.12257 D6 -2.94107 -0.00004 -0.08834 -0.00034 -0.08871 -3.02978 D7 3.12246 -0.00004 0.01592 -0.00511 0.01082 3.13328 D8 -0.02411 -0.00007 0.00448 -0.00344 0.00105 -0.02306 D9 -0.00718 0.00004 0.01294 -0.00297 0.00997 0.00278 D10 3.12943 0.00002 0.00150 -0.00130 0.00019 3.12962 D11 -0.04583 0.00012 -0.00596 0.00446 -0.00150 -0.04733 D12 3.10039 0.00010 -0.00562 0.00382 -0.00180 3.09859 D13 3.10067 0.00015 0.00532 0.00281 0.00813 3.10879 D14 -0.03629 0.00013 0.00566 0.00217 0.00783 -0.02847 D15 -3.13777 -0.00003 -0.00037 -0.00077 -0.00115 -3.13892 D16 0.00872 -0.00005 -0.00089 -0.00102 -0.00191 0.00682 D17 -0.00073 -0.00001 -0.00071 -0.00015 -0.00085 -0.00159 D18 -3.13742 -0.00003 -0.00122 -0.00039 -0.00161 -3.13904 D19 3.13681 0.00003 0.00074 0.00056 0.00130 3.13812 D20 -0.00163 0.00001 0.00106 -0.00017 0.00090 -0.00073 D21 -0.00040 0.00001 0.00107 -0.00005 0.00102 0.00062 D22 -3.13884 -0.00001 0.00139 -0.00078 0.00061 -3.13823 D23 0.00087 0.00001 -0.00023 0.00042 0.00019 0.00105 D24 -3.14100 0.00000 0.00006 0.00012 0.00018 -3.14082 D25 3.13742 0.00003 0.00030 0.00067 0.00097 3.13839 D26 -0.00444 0.00002 0.00059 0.00037 0.00096 -0.00348 D27 0.00015 -0.00001 0.00085 -0.00049 0.00036 0.00050 D28 -3.14135 -0.00001 0.00083 -0.00055 0.00028 -3.14107 D29 -3.14118 -0.00000 0.00055 -0.00018 0.00037 -3.14081 D30 0.00052 -0.00000 0.00053 -0.00024 0.00029 0.00081 D31 -0.00126 0.00001 -0.00050 0.00030 -0.00020 -0.00146 D32 3.14103 0.00000 -0.00086 0.00042 -0.00044 3.14059 D33 3.14023 0.00001 -0.00048 0.00035 -0.00013 3.14011 D34 -0.00067 0.00000 -0.00084 0.00048 -0.00036 -0.00103 D35 0.00140 -0.00001 -0.00047 -0.00003 -0.00050 0.00090 D36 3.13992 0.00001 -0.00079 0.00069 -0.00010 3.13981 D37 -3.14088 -0.00001 -0.00011 -0.00015 -0.00027 -3.14114 D38 -0.00236 0.00002 -0.00043 0.00056 0.00013 -0.00223 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.149385 0.001800 NO RMS Displacement 0.030113 0.001200 NO Predicted change in Energy=-6.270686D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004453 0.013521 -0.003064 2 6 0 0.022732 0.030895 1.513824 3 7 0 1.286827 0.022505 2.062894 4 6 0 1.664946 0.042852 3.412124 5 6 0 0.742766 0.132574 4.463950 6 6 0 1.176697 0.151736 5.781995 7 6 0 2.529653 0.084055 6.090584 8 6 0 3.459510 -0.003456 5.061638 9 6 0 3.026639 -0.023741 3.746744 10 35 0 4.362068 -0.143289 2.359986 11 1 0 4.517981 -0.056308 5.277621 12 1 0 2.866339 0.098642 7.119449 13 1 0 0.441595 0.220964 6.574478 14 1 0 -0.306908 0.182043 4.222237 15 1 0 2.057542 -0.014971 1.412131 16 8 0 -1.004025 0.061683 2.165276 17 1 0 -0.674534 -0.782406 -0.327959 18 1 0 -0.426820 0.958785 -0.350929 19 1 0 0.973187 -0.124974 -0.466700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517231 0.000000 3 N 2.436322 1.378218 0.000000 4 C 3.801481 2.510090 1.401359 0.000000 5 C 4.530643 3.038426 2.464384 1.401715 0.000000 6 C 5.906025 4.423067 3.722975 2.422092 1.387770 7 C 6.599941 5.218641 4.215530 2.814884 2.416870 8 C 6.136003 4.939596 3.703200 2.437930 2.785037 9 C 4.821822 3.743311 2.421660 1.403785 2.398936 10 Br 4.967403 4.424496 3.094004 2.901053 4.195487 11 H 6.952907 5.863535 4.558622 3.410238 3.866521 12 H 7.679771 6.285994 5.298056 3.897527 3.400351 13 H 6.595912 5.081515 4.594365 3.395408 2.133739 14 H 4.239464 2.732583 2.688532 2.136320 1.078280 15 H 2.501082 2.037866 1.009406 2.038982 3.326260 16 O 2.388130 1.216375 2.293473 2.945911 2.887941 17 H 1.089984 2.130681 3.195465 4.488032 5.080189 18 H 1.092213 2.130817 3.104795 4.401702 5.023307 19 H 1.090834 2.202302 2.553226 3.943598 4.942745 6 7 8 9 10 6 C 0.000000 7 C 1.389352 0.000000 8 C 2.398798 1.389612 0.000000 9 C 2.755961 2.398375 1.384462 0.000000 10 Br 4.684418 4.162546 2.851857 1.928927 0.000000 11 H 3.385536 2.152686 1.081575 2.137463 2.923092 12 H 2.155573 1.082650 2.144029 3.378729 4.994819 13 H 1.083142 2.147762 3.383320 3.839064 5.767558 14 H 2.152869 3.398000 3.863276 3.373570 5.037177 15 H 4.460874 4.703257 3.909546 2.527775 2.495142 16 O 4.224253 5.281612 5.321306 4.330657 5.373535 17 H 6.452226 7.226014 6.837019 5.556749 5.744639 18 H 6.390254 7.141357 6.732410 5.448180 5.612226 19 H 6.258128 6.742719 6.062927 4.688285 4.413049 11 12 13 14 15 11 H 0.000000 12 H 2.478761 0.000000 13 H 4.286681 2.488240 0.000000 14 H 4.944714 4.297707 2.468766 0.000000 15 H 4.582301 5.765461 5.414497 3.677790 0.000000 16 O 6.339808 6.286884 4.642871 2.175212 3.153775 17 H 7.675412 8.293245 7.063720 4.665790 3.328829 18 H 7.560559 8.209220 7.018532 4.640211 3.198224 19 H 6.750370 7.822000 7.069685 4.870219 2.172080 16 17 18 19 16 O 0.000000 17 H 2.652786 0.000000 18 H 2.732992 1.758874 0.000000 19 H 3.297197 1.779452 1.774249 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 3.450067 -1.491373 0.023005 2 6 0 2.674946 -0.187558 -0.012300 3 7 0 1.305151 -0.335951 0.021258 4 6 0 0.308556 0.649198 0.011951 5 6 0 0.589931 2.022363 0.019245 6 6 0 -0.439687 2.952818 0.012578 7 6 0 -1.768874 2.548595 -0.000170 8 6 0 -2.068201 1.191614 -0.005699 9 6 0 -1.041093 0.263307 -0.000213 10 35 0 -1.515927 -1.606256 -0.005268 11 1 0 -3.095464 0.853305 -0.014670 12 1 0 -2.570831 3.275895 -0.005844 13 1 0 -0.192664 4.007403 0.017740 14 1 0 1.622228 2.333814 0.026182 15 1 0 0.957739 -1.283403 0.044480 16 8 0 3.244130 0.886593 -0.054673 17 1 0 4.173247 -1.486090 -0.792500 18 1 0 4.012456 -1.532627 0.958391 19 1 0 2.827767 -2.384207 -0.051204 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9445142 0.6456348 0.3844482 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 835.9173043150 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.07D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163645/Gau-439199.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000209 -0.000291 -0.000396 Ang= 0.06 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94123547 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071518 0.000725024 -0.000354019 2 6 -0.000225176 0.000210450 -0.000159706 3 7 -0.000092073 -0.000149187 -0.000131189 4 6 0.000072306 0.000096757 -0.000046774 5 6 -0.000083110 -0.000143394 0.000165678 6 6 0.000075107 -0.000023799 0.000004799 7 6 -0.000011578 0.000006367 0.000037680 8 6 -0.000013105 -0.000016425 -0.000019222 9 6 -0.000048747 0.000150144 -0.000006640 10 35 -0.000032568 -0.000020762 -0.000019414 11 1 -0.000003661 -0.000005600 0.000000575 12 1 0.000006772 0.000020318 0.000000936 13 1 -0.000001315 -0.000011313 0.000001725 14 1 0.000093858 0.000029613 0.000024357 15 1 0.000101484 -0.000132121 -0.000112968 16 8 -0.000123556 -0.000077933 0.000100844 17 1 0.000076190 -0.000227531 0.000069494 18 1 0.000068685 -0.000209224 0.000159815 19 1 0.000068968 -0.000221383 0.000284030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725024 RMS 0.000150177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827254 RMS 0.000171925 Search for a local minimum. Step number 10 out of a maximum of 97 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 8 9 10 DE= -4.98D-06 DEPred=-6.27D-06 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 1.5675D+00 6.5249D-01 Trust test= 7.94D-01 RLast= 2.17D-01 DXMaxT set to 9.32D-01 ITU= 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00018 0.00566 0.01841 0.01937 0.01988 Eigenvalues --- 0.02095 0.02152 0.02175 0.02218 0.02233 Eigenvalues --- 0.02241 0.02248 0.02265 0.04234 0.07332 Eigenvalues --- 0.08385 0.15973 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16109 0.16498 0.16901 0.17667 Eigenvalues --- 0.22001 0.22490 0.23186 0.24504 0.25008 Eigenvalues --- 0.25233 0.28585 0.30324 0.30943 0.31747 Eigenvalues --- 0.35609 0.35671 0.35797 0.36007 0.40040 Eigenvalues --- 0.41802 0.42099 0.44354 0.45832 0.46205 Eigenvalues --- 0.46531 0.47473 0.48048 0.52185 0.71433 Eigenvalues --- 0.98678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.00314012D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.42580 -0.04663 -0.92133 0.81136 -0.26920 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01191714 RMS(Int)= 0.00013413 Iteration 2 RMS(Cart)= 0.00013936 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86715 -0.00017 0.00014 0.00012 0.00027 2.86742 R2 2.05977 0.00010 -0.00063 0.00044 -0.00020 2.05957 R3 2.06398 -0.00026 -0.00006 -0.00025 -0.00031 2.06367 R4 2.06138 -0.00003 0.00044 -0.00015 0.00029 2.06167 R5 2.60445 0.00002 -0.00015 0.00037 0.00022 2.60467 R6 2.29862 0.00016 0.00003 -0.00006 -0.00003 2.29858 R7 2.64819 0.00015 -0.00030 0.00020 -0.00010 2.64808 R8 1.90750 0.00016 0.00018 0.00008 0.00026 1.90776 R9 2.64886 0.00013 -0.00009 0.00018 0.00009 2.64895 R10 2.65277 -0.00008 0.00026 -0.00025 0.00001 2.65278 R11 2.62251 0.00005 0.00006 0.00003 0.00009 2.62260 R12 2.03765 -0.00010 0.00003 -0.00010 -0.00007 2.03758 R13 2.62550 -0.00003 -0.00010 0.00001 -0.00008 2.62541 R14 2.04684 0.00000 0.00000 0.00001 0.00001 2.04685 R15 2.62599 -0.00002 0.00009 -0.00003 0.00005 2.62604 R16 2.04591 0.00000 -0.00001 0.00000 -0.00000 2.04591 R17 2.61625 -0.00001 -0.00010 0.00001 -0.00008 2.61617 R18 2.04388 -0.00000 0.00000 -0.00000 0.00000 2.04388 R19 3.64514 -0.00001 0.00019 -0.00016 0.00003 3.64518 A1 1.89376 -0.00010 0.00033 0.00023 0.00058 1.89434 A2 1.89172 0.00006 0.00188 0.00011 0.00199 1.89371 A3 1.99361 -0.00043 -0.00195 -0.00193 -0.00387 1.98974 A4 1.87476 0.00016 0.00171 0.00073 0.00245 1.87721 A5 1.90876 0.00007 0.00005 -0.00049 -0.00040 1.90836 A6 1.89768 0.00027 -0.00184 0.00149 -0.00036 1.89732 A7 1.99837 -0.00083 -0.00101 -0.00123 -0.00224 1.99613 A8 2.11837 0.00044 0.00082 0.00095 0.00178 2.12014 A9 2.16639 0.00039 0.00018 0.00029 0.00048 2.16687 A10 2.25359 0.00058 -0.00015 0.00132 0.00119 2.25478 A11 2.03051 -0.00031 -0.00014 -0.00069 -0.00081 2.02970 A12 1.99900 -0.00027 0.00019 -0.00060 -0.00039 1.99861 A13 2.14824 0.00045 -0.00036 0.00095 0.00058 2.14882 A14 2.08351 -0.00036 0.00040 -0.00079 -0.00039 2.08312 A15 2.05142 -0.00009 -0.00003 -0.00016 -0.00018 2.05124 A16 2.10349 -0.00001 0.00003 -0.00001 0.00003 2.10352 A17 2.06595 0.00001 -0.00004 0.00001 -0.00003 2.06592 A18 2.11374 0.00000 0.00001 -0.00001 0.00000 2.11374 A19 2.11154 0.00004 0.00003 0.00006 0.00009 2.11163 A20 2.07552 -0.00002 -0.00010 -0.00001 -0.00010 2.07542 A21 2.09613 -0.00002 0.00007 -0.00006 0.00001 2.09614 A22 2.08314 -0.00004 -0.00004 -0.00008 -0.00012 2.08302 A23 2.10977 0.00003 0.00006 0.00004 0.00010 2.10987 A24 2.09027 0.00001 -0.00002 0.00004 0.00002 2.09029 A25 2.08858 0.00001 0.00008 -0.00005 0.00004 2.08861 A26 2.10606 -0.00000 -0.00005 0.00002 -0.00003 2.10603 A27 2.08855 -0.00000 -0.00003 0.00002 -0.00000 2.08854 A28 2.12820 0.00009 -0.00007 0.00022 0.00015 2.12835 A29 2.09801 -0.00011 0.00024 -0.00042 -0.00018 2.09783 A30 2.05697 0.00002 -0.00017 0.00020 0.00004 2.05701 D1 2.25670 -0.00019 0.01758 -0.00176 0.01581 2.27251 D2 -0.89565 -0.00012 0.01784 -0.00048 0.01736 -0.87829 D3 -1.99579 -0.00002 0.02082 -0.00071 0.02010 -1.97569 D4 1.13505 0.00005 0.02107 0.00058 0.02165 1.15670 D5 0.12257 0.00009 0.01851 0.00000 0.01852 0.14109 D6 -3.02978 0.00015 0.01876 0.00129 0.02007 -3.00970 D7 3.13328 0.00002 0.00503 -0.00260 0.00243 3.13571 D8 -0.02306 0.00003 0.00150 0.00055 0.00205 -0.02102 D9 0.00278 -0.00004 0.00475 -0.00393 0.00082 0.00360 D10 3.12962 -0.00003 0.00122 -0.00078 0.00044 3.13006 D11 -0.04733 0.00012 0.00936 0.00366 0.01302 -0.03431 D12 3.09859 0.00011 0.00809 0.00387 0.01196 3.11055 D13 3.10879 0.00011 0.01284 0.00056 0.01340 3.12220 D14 -0.02847 0.00010 0.01157 0.00077 0.01234 -0.01613 D15 -3.13892 -0.00001 -0.00159 0.00061 -0.00097 -3.13989 D16 0.00682 -0.00002 -0.00289 0.00058 -0.00231 0.00451 D17 -0.00159 0.00000 -0.00034 0.00041 0.00007 -0.00151 D18 -3.13904 -0.00001 -0.00164 0.00038 -0.00126 -3.14029 D19 3.13812 0.00001 0.00184 -0.00057 0.00127 3.13939 D20 -0.00073 -0.00001 0.00090 -0.00061 0.00028 -0.00045 D21 0.00062 -0.00000 0.00064 -0.00038 0.00026 0.00088 D22 -3.13823 -0.00002 -0.00031 -0.00042 -0.00073 -3.13896 D23 0.00105 0.00000 -0.00002 -0.00021 -0.00023 0.00083 D24 -3.14082 -0.00000 0.00004 -0.00005 -0.00002 -3.14084 D25 3.13839 0.00002 0.00132 -0.00017 0.00114 3.13953 D26 -0.00348 0.00001 0.00137 -0.00002 0.00135 -0.00213 D27 0.00050 -0.00001 0.00009 -0.00005 0.00004 0.00055 D28 -3.14107 -0.00001 0.00012 -0.00011 0.00001 -3.14105 D29 -3.14081 -0.00001 0.00004 -0.00020 -0.00017 -3.14097 D30 0.00081 -0.00000 0.00007 -0.00026 -0.00020 0.00061 D31 -0.00146 0.00001 0.00020 0.00009 0.00029 -0.00118 D32 3.14059 0.00001 -0.00008 0.00013 0.00005 3.14063 D33 3.14011 0.00001 0.00017 0.00014 0.00032 3.14042 D34 -0.00103 0.00001 -0.00011 0.00019 0.00008 -0.00095 D35 0.00090 -0.00000 -0.00058 0.00013 -0.00045 0.00046 D36 3.13981 0.00002 0.00035 0.00018 0.00052 3.14033 D37 -3.14114 -0.00000 -0.00030 0.00009 -0.00021 -3.14135 D38 -0.00223 0.00002 0.00063 0.00013 0.00076 -0.00147 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.057264 0.001800 NO RMS Displacement 0.011924 0.001200 NO Predicted change in Energy=-4.163052D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003036 0.011869 -0.003181 2 6 0 0.020043 0.036804 1.513810 3 7 0 1.283825 0.021025 2.063726 4 6 0 1.662869 0.042502 3.412623 5 6 0 0.741618 0.126485 4.465801 6 6 0 1.177149 0.145893 5.783365 7 6 0 2.530716 0.083864 6.090267 8 6 0 3.459637 0.001878 5.059984 9 6 0 3.025234 -0.018255 3.745641 10 35 0 4.359349 -0.130890 2.357017 11 1 0 4.518605 -0.046568 5.274565 12 1 0 2.868649 0.098620 7.118718 13 1 0 0.442660 0.210626 6.576803 14 1 0 -0.308482 0.172628 4.225451 15 1 0 2.054213 -0.024127 1.412848 16 8 0 -1.007133 0.077545 2.164021 17 1 0 -0.690735 -0.769404 -0.326472 18 1 0 -0.397314 0.965892 -0.359491 19 1 0 0.973871 -0.155277 -0.459220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517372 0.000000 3 N 2.434790 1.378333 0.000000 4 C 3.800513 2.510857 1.401306 0.000000 5 C 4.532047 3.040224 2.464767 1.401764 0.000000 6 C 5.907192 4.424918 3.723263 2.422196 1.387818 7 C 6.599636 5.220120 4.215652 2.815075 2.416936 8 C 6.133991 4.940383 3.702984 2.437996 2.784998 9 C 4.819231 3.743698 2.421340 1.403792 2.398851 10 Br 4.961987 4.423652 3.093210 2.900927 4.195378 11 H 6.950054 5.864068 4.558274 3.410277 3.866482 12 H 7.679554 6.287557 5.298172 3.897716 3.400442 13 H 6.598056 5.083573 4.594711 3.395469 2.133725 14 H 4.242697 2.734845 2.689142 2.136316 1.078242 15 H 2.497740 2.037585 1.009544 2.038796 3.326577 16 O 2.389412 1.216357 2.293849 2.947736 2.891144 17 H 1.089879 2.131154 3.199487 4.492158 5.081352 18 H 1.092049 2.132287 3.096931 4.396117 5.028440 19 H 1.090988 2.199893 2.548021 3.937639 4.938538 6 7 8 9 10 6 C 0.000000 7 C 1.389309 0.000000 8 C 2.398702 1.389640 0.000000 9 C 2.755846 2.398385 1.384417 0.000000 10 Br 4.684322 4.162593 2.851867 1.928944 0.000000 11 H 3.385446 2.152693 1.081575 2.137421 2.923108 12 H 2.155591 1.082648 2.144064 3.378732 4.994863 13 H 1.083147 2.147734 3.383262 3.838952 5.767467 14 H 2.152884 3.398009 3.863201 3.373473 5.037045 15 H 4.460893 4.702868 3.908644 2.526824 2.493292 16 O 4.227932 5.285057 5.323943 4.332515 5.373995 17 H 6.454214 7.230516 6.843565 5.563700 5.754317 18 H 6.394217 7.137977 6.721317 5.434564 5.586429 19 H 6.253151 6.736225 6.055192 4.680568 4.403776 11 12 13 14 15 11 H 0.000000 12 H 2.478777 0.000000 13 H 4.286642 2.488300 0.000000 14 H 4.944639 4.297747 2.468707 0.000000 15 H 4.581112 5.765008 5.414669 3.678556 0.000000 16 O 6.342292 6.290560 4.646747 2.178681 3.153797 17 H 7.683186 8.297803 7.064011 4.664070 3.333979 18 H 7.545457 8.206234 7.027670 4.653907 3.182972 19 H 6.741902 7.815356 7.065527 4.868069 2.165405 16 17 18 19 16 O 0.000000 17 H 2.649526 0.000000 18 H 2.743930 1.760238 0.000000 19 H 3.295447 1.779238 1.774010 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 3.448267 -1.489485 0.015856 2 6 0 2.675743 -0.183735 -0.009433 3 7 0 1.305722 -0.332896 0.014983 4 6 0 0.307674 0.650728 0.008469 5 6 0 0.586241 2.024522 0.013904 6 6 0 -0.445319 2.952908 0.009010 7 6 0 -1.773702 2.546102 -0.000364 8 6 0 -2.070244 1.188477 -0.004223 9 6 0 -1.041279 0.262288 -0.000108 10 35 0 -1.512259 -1.608271 -0.003622 11 1 0 -3.096835 0.848075 -0.010611 12 1 0 -2.577154 3.271756 -0.004672 13 1 0 -0.200325 4.007977 0.012685 14 1 0 1.617876 2.338063 0.019277 15 1 0 0.959268 -1.281045 0.027708 16 8 0 3.245253 0.890667 -0.038476 17 1 0 4.187073 -1.470564 -0.785172 18 1 0 3.989807 -1.553472 0.962012 19 1 0 2.823001 -2.377208 -0.090194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9439878 0.6461136 0.3845088 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 835.9430941130 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.07D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163645/Gau-439199.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000116 0.000084 -0.000667 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) = -3013.94124301 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444784 0.000543803 -0.000218213 2 6 -0.000222961 -0.000067056 -0.000142193 3 7 -0.000030913 -0.000194742 -0.000096103 4 6 0.000048707 0.000162978 -0.000018092 5 6 -0.000044967 -0.000086668 0.000078524 6 6 0.000006331 -0.000029937 -0.000016424 7 6 0.000016558 0.000006101 0.000004162 8 6 -0.000000883 -0.000009486 0.000012398 9 6 -0.000035517 0.000090300 -0.000013432 10 35 0.000004621 -0.000021805 -0.000006760 11 1 -0.000003038 -0.000008905 0.000000324 12 1 0.000001098 0.000019691 0.000000310 13 1 0.000001755 -0.000003625 0.000001107 14 1 0.000030270 0.000012135 -0.000000806 15 1 0.000028181 -0.000045852 0.000006435 16 8 -0.000031830 0.000034409 0.000082554 17 1 -0.000031617 -0.000107739 0.000082538 18 1 -0.000095195 -0.000144702 0.000131908 19 1 -0.000085384 -0.000148901 0.000111762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543803 RMS 0.000121603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286335 RMS 0.000068100 Search for a local minimum. Step number 11 out of a maximum of 97 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 8 9 10 11 DE= -7.54D-06 DEPred=-4.16D-06 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 1.5675D+00 1.6092D-01 Trust test= 1.81D+00 RLast= 5.36D-02 DXMaxT set to 9.32D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00016 0.00557 0.01877 0.01938 0.01977 Eigenvalues --- 0.02105 0.02148 0.02178 0.02218 0.02232 Eigenvalues --- 0.02241 0.02251 0.02265 0.04426 0.07897 Eigenvalues --- 0.08573 0.15998 0.16000 0.16000 0.16008 Eigenvalues --- 0.16024 0.16224 0.16736 0.16901 0.17251 Eigenvalues --- 0.22001 0.22493 0.23015 0.24496 0.25008 Eigenvalues --- 0.25049 0.26090 0.30409 0.30677 0.31736 Eigenvalues --- 0.35606 0.35669 0.35794 0.35847 0.36375 Eigenvalues --- 0.41644 0.42057 0.44383 0.45828 0.45994 Eigenvalues --- 0.46530 0.47496 0.48057 0.50350 0.70536 Eigenvalues --- 0.98052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-9.15628561D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.41528 -0.21820 -2.00000 1.04519 -0.24227 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02217776 RMS(Int)= 0.00058064 Iteration 2 RMS(Cart)= 0.00060896 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86742 -0.00012 0.00024 -0.00020 0.00004 2.86746 R2 2.05957 0.00007 0.00072 -0.00006 0.00066 2.06023 R3 2.06367 -0.00013 -0.00079 -0.00019 -0.00098 2.06270 R4 2.06167 -0.00010 -0.00017 -0.00018 -0.00035 2.06132 R5 2.60467 0.00001 0.00001 0.00004 0.00006 2.60473 R6 2.29858 0.00007 0.00007 -0.00000 0.00007 2.29865 R7 2.64808 0.00005 0.00007 -0.00003 0.00005 2.64813 R8 1.90776 0.00002 0.00011 -0.00017 -0.00006 1.90770 R9 2.64895 0.00005 0.00011 -0.00001 0.00010 2.64905 R10 2.65278 -0.00002 -0.00018 0.00025 0.00007 2.65285 R11 2.62260 0.00000 0.00014 -0.00008 0.00006 2.62265 R12 2.03758 -0.00003 -0.00009 0.00001 -0.00008 2.03750 R13 2.62541 0.00001 -0.00009 0.00003 -0.00006 2.62535 R14 2.04685 -0.00000 0.00001 -0.00001 0.00000 2.04685 R15 2.62604 -0.00002 0.00008 -0.00005 0.00003 2.62607 R16 2.04591 0.00000 -0.00000 0.00000 0.00000 2.04591 R17 2.61617 0.00001 -0.00011 0.00004 -0.00007 2.61610 R18 2.04388 -0.00000 -0.00000 -0.00000 -0.00000 2.04388 R19 3.64518 0.00001 -0.00017 0.00027 0.00010 3.64527 A1 1.89434 -0.00018 0.00044 -0.00116 -0.00072 1.89362 A2 1.89371 -0.00005 -0.00152 0.00017 -0.00135 1.89236 A3 1.98974 -0.00004 0.00008 0.00153 0.00161 1.99135 A4 1.87721 0.00006 0.00008 -0.00102 -0.00094 1.87627 A5 1.90836 0.00003 -0.00118 -0.00040 -0.00159 1.90677 A6 1.89732 0.00019 0.00211 0.00073 0.00285 1.90017 A7 1.99613 -0.00029 -0.00094 0.00095 0.00000 1.99614 A8 2.12014 0.00020 0.00044 -0.00083 -0.00039 2.11975 A9 2.16687 0.00008 0.00051 -0.00011 0.00040 2.16727 A10 2.25478 0.00016 0.00148 -0.00081 0.00068 2.25546 A11 2.02970 -0.00006 -0.00095 0.00078 -0.00016 2.02955 A12 1.99861 -0.00010 -0.00060 0.00007 -0.00052 1.99809 A13 2.14882 0.00012 0.00109 -0.00062 0.00047 2.14929 A14 2.08312 -0.00010 -0.00098 0.00058 -0.00040 2.08272 A15 2.05124 -0.00002 -0.00011 0.00004 -0.00007 2.05117 A16 2.10352 -0.00001 -0.00005 0.00002 -0.00003 2.10349 A17 2.06592 -0.00000 -0.00008 0.00001 -0.00007 2.06585 A18 2.11374 0.00001 0.00013 -0.00003 0.00010 2.11384 A19 2.11163 0.00001 0.00009 -0.00003 0.00006 2.11168 A20 2.07542 -0.00000 -0.00009 0.00004 -0.00005 2.07537 A21 2.09614 -0.00001 0.00001 -0.00001 -0.00001 2.09614 A22 2.08302 -0.00001 -0.00010 0.00007 -0.00003 2.08299 A23 2.10987 0.00000 0.00010 -0.00005 0.00005 2.10992 A24 2.09029 0.00000 -0.00000 -0.00002 -0.00002 2.09027 A25 2.08861 0.00000 -0.00002 0.00004 0.00001 2.08863 A26 2.10603 -0.00000 -0.00002 -0.00002 -0.00003 2.10599 A27 2.08854 -0.00000 0.00004 -0.00002 0.00002 2.08856 A28 2.12835 0.00003 0.00020 -0.00014 0.00006 2.12841 A29 2.09783 -0.00002 -0.00044 0.00044 -0.00000 2.09782 A30 2.05701 -0.00001 0.00024 -0.00030 -0.00005 2.05695 D1 2.27251 -0.00001 -0.06781 -0.00455 -0.07235 2.20016 D2 -0.87829 -0.00005 -0.06653 -0.00406 -0.07058 -0.94887 D3 -1.97569 -0.00007 -0.06830 -0.00629 -0.07459 -2.05028 D4 1.15670 -0.00011 -0.06702 -0.00580 -0.07282 1.08388 D5 0.14109 0.00011 -0.06664 -0.00422 -0.07086 0.07024 D6 -3.00970 0.00007 -0.06536 -0.00372 -0.06909 -3.07879 D7 3.13571 -0.00009 0.00382 -0.00040 0.00342 3.13913 D8 -0.02102 -0.00003 0.00050 0.00244 0.00293 -0.01809 D9 0.00360 -0.00005 0.00251 -0.00091 0.00160 0.00520 D10 3.13006 0.00001 -0.00082 0.00193 0.00111 3.13117 D11 -0.03431 0.00010 0.00986 0.00326 0.01312 -0.02119 D12 3.11055 0.00009 0.00923 0.00259 0.01182 3.12236 D13 3.12220 0.00004 0.01314 0.00046 0.01360 3.13579 D14 -0.01613 0.00003 0.01251 -0.00022 0.01229 -0.00384 D15 -3.13989 -0.00000 -0.00075 -0.00012 -0.00087 -3.14076 D16 0.00451 -0.00001 -0.00198 -0.00034 -0.00232 0.00219 D17 -0.00151 0.00001 -0.00013 0.00055 0.00042 -0.00110 D18 -3.14029 0.00000 -0.00136 0.00032 -0.00103 -3.14133 D19 3.13939 0.00000 0.00096 0.00021 0.00118 3.14057 D20 -0.00045 -0.00001 -0.00011 -0.00013 -0.00024 -0.00068 D21 0.00088 -0.00001 0.00036 -0.00042 -0.00006 0.00082 D22 -3.13896 -0.00003 -0.00071 -0.00076 -0.00147 -3.14043 D23 0.00083 0.00000 -0.00005 -0.00015 -0.00020 0.00063 D24 -3.14084 -0.00000 0.00008 -0.00034 -0.00026 -3.14110 D25 3.13953 0.00001 0.00121 0.00008 0.00129 3.14082 D26 -0.00213 0.00000 0.00134 -0.00011 0.00123 -0.00090 D27 0.00055 -0.00001 0.00000 -0.00039 -0.00039 0.00016 D28 -3.14105 -0.00001 -0.00010 -0.00017 -0.00027 -3.14133 D29 -3.14097 -0.00001 -0.00012 -0.00020 -0.00032 -3.14130 D30 0.00061 -0.00000 -0.00023 0.00002 -0.00021 0.00040 D31 -0.00118 0.00001 0.00022 0.00052 0.00074 -0.00044 D32 3.14063 0.00001 0.00005 0.00047 0.00052 3.14115 D33 3.14042 0.00001 0.00033 0.00030 0.00063 3.14105 D34 -0.00095 0.00001 0.00015 0.00025 0.00040 -0.00055 D35 0.00046 -0.00000 -0.00041 -0.00011 -0.00052 -0.00006 D36 3.14033 0.00002 0.00063 0.00023 0.00086 3.14119 D37 -3.14135 -0.00000 -0.00024 -0.00006 -0.00030 3.14153 D38 -0.00147 0.00001 0.00081 0.00027 0.00108 -0.00039 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.103202 0.001800 NO RMS Displacement 0.022179 0.001200 NO Predicted change in Energy=-4.245672D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001725 0.013791 -0.003925 2 6 0 0.020424 0.050118 1.512871 3 7 0 1.283368 0.019269 2.064147 4 6 0 1.662311 0.041643 3.413084 5 6 0 0.741527 0.127923 4.466556 6 6 0 1.177560 0.147041 5.783990 7 6 0 2.531043 0.082225 6.090535 8 6 0 3.459445 -0.002769 5.060007 9 6 0 3.024640 -0.022188 3.745822 10 35 0 4.358085 -0.140573 2.356962 11 1 0 4.518337 -0.053899 5.274333 12 1 0 2.869367 0.097012 7.118857 13 1 0 0.443445 0.213829 6.577604 14 1 0 -0.308421 0.177414 4.226404 15 1 0 2.053525 -0.040051 1.414181 16 8 0 -1.006933 0.109770 2.161405 17 1 0 -0.644238 -0.807990 -0.320867 18 1 0 -0.451926 0.940414 -0.364659 19 1 0 0.981905 -0.101868 -0.461030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517392 0.000000 3 N 2.434833 1.378362 0.000000 4 C 3.800755 2.511309 1.401331 0.000000 5 C 4.533282 3.041430 2.465150 1.401816 0.000000 6 C 5.908335 4.426152 3.723540 2.422248 1.387848 7 C 6.600154 5.221039 4.215739 2.815153 2.416974 8 C 6.133790 4.940834 3.702833 2.438036 2.785021 9 C 4.818794 3.743876 2.421111 1.403826 2.398873 10 Br 4.960398 4.423138 3.092762 2.900999 4.195470 11 H 6.949499 5.864352 4.558033 3.410316 3.866504 12 H 7.680111 6.288541 5.298257 3.897794 3.400494 13 H 6.599600 5.085005 4.595064 3.395507 2.133720 14 H 4.244587 2.736349 2.689639 2.136284 1.078200 15 H 2.497594 2.037491 1.009514 2.038464 3.326642 16 O 2.389206 1.216396 2.294151 2.948933 2.893297 17 H 1.090229 2.130897 3.176211 4.470395 5.071064 18 H 1.091532 2.130929 3.123916 4.421440 5.042331 19 H 1.090802 2.200870 2.545992 3.936027 4.938794 6 7 8 9 10 6 C 0.000000 7 C 1.389277 0.000000 8 C 2.398666 1.389655 0.000000 9 C 2.755807 2.398378 1.384383 0.000000 10 Br 4.684334 4.162606 2.851841 1.928996 0.000000 11 H 3.385398 2.152685 1.081573 2.137400 2.923054 12 H 2.155594 1.082648 2.144064 3.378710 4.994835 13 H 1.083147 2.147701 3.383234 3.838914 5.767480 14 H 2.152936 3.398029 3.863182 3.373440 5.037084 15 H 4.460667 4.702261 3.907691 2.525853 2.491974 16 O 4.230428 5.287353 5.325702 4.333748 5.374415 17 H 6.442074 7.209783 6.814866 5.533182 5.713094 18 H 6.410191 7.162690 6.753919 5.468927 5.631337 19 H 6.253040 6.734740 6.052262 4.677256 4.397859 11 12 13 14 15 11 H 0.000000 12 H 2.478739 0.000000 13 H 4.286599 2.488312 0.000000 14 H 4.944618 4.297800 2.468759 0.000000 15 H 4.579984 5.764348 5.414587 3.678951 0.000000 16 O 6.343951 6.293027 4.649435 2.180990 3.153917 17 H 7.650300 8.277314 7.058051 4.664919 3.298188 18 H 7.582242 8.230754 7.037374 4.656245 3.225348 19 H 6.738177 7.813882 7.066256 4.869803 2.160696 16 17 18 19 16 O 0.000000 17 H 2.671237 0.000000 18 H 2.716431 1.759494 0.000000 19 H 3.298095 1.778368 1.775250 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 3.448422 -1.487904 0.008343 2 6 0 2.675964 -0.181923 -0.005923 3 7 0 1.305811 -0.331343 0.009444 4 6 0 0.307043 0.651598 0.005314 5 6 0 0.584033 2.025773 0.008206 6 6 0 -0.448665 2.952944 0.004834 7 6 0 -1.776574 2.544636 -0.000711 8 6 0 -2.071545 1.186648 -0.002709 9 6 0 -1.041534 0.261670 0.000315 10 35 0 -1.510476 -1.609456 -0.001981 11 1 0 -3.097760 0.845082 -0.006599 12 1 0 -2.580896 3.269332 -0.003582 13 1 0 -0.204866 4.008296 0.006720 14 1 0 1.615291 2.340430 0.011799 15 1 0 0.959532 -1.279606 0.011972 16 8 0 3.245997 0.892528 -0.021296 17 1 0 4.140421 -1.489664 -0.834114 18 1 0 4.043866 -1.526553 0.922341 19 1 0 2.819565 -2.377824 -0.040954 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9437462 0.6461937 0.3844810 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 835.9268492022 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.07D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163645/Gau-439199.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000144 -0.000216 -0.000410 Ang= 0.06 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94124903 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172663 0.000365789 -0.000076391 2 6 -0.000079198 0.000247292 -0.000100293 3 7 -0.000082102 -0.000279238 -0.000024948 4 6 0.000043544 0.000072832 0.000006979 5 6 0.000014431 -0.000024562 -0.000010378 6 6 -0.000041212 0.000005106 -0.000030007 7 6 0.000036129 -0.000014741 -0.000011110 8 6 0.000005339 0.000017373 0.000033514 9 6 -0.000039792 0.000011091 -0.000017248 10 35 0.000009406 -0.000007795 0.000007451 11 1 -0.000001278 -0.000005135 -0.000000745 12 1 -0.000004843 0.000010483 0.000000489 13 1 0.000001730 -0.000000153 0.000001404 14 1 -0.000028033 -0.000011661 -0.000015878 15 1 0.000021162 0.000064228 -0.000023539 16 8 0.000079512 -0.000072816 0.000100626 17 1 -0.000051538 -0.000162664 -0.000012213 18 1 -0.000044947 -0.000081927 0.000067992 19 1 -0.000010973 -0.000133502 0.000104296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365789 RMS 0.000088658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184152 RMS 0.000052281 Search for a local minimum. Step number 12 out of a maximum of 97 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 8 9 10 11 12 DE= -6.02D-06 DEPred=-4.25D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 1.5675D+00 5.3318D-01 Trust test= 1.42D+00 RLast= 1.78D-01 DXMaxT set to 9.32D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00013 0.00477 0.01645 0.01938 0.02014 Eigenvalues --- 0.02116 0.02159 0.02175 0.02220 0.02230 Eigenvalues --- 0.02242 0.02249 0.02265 0.04585 0.07911 Eigenvalues --- 0.08063 0.15923 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16061 0.16703 0.16896 0.16927 Eigenvalues --- 0.22001 0.22494 0.23118 0.24471 0.24686 Eigenvalues --- 0.25015 0.26117 0.30425 0.30586 0.31776 Eigenvalues --- 0.34650 0.35610 0.35671 0.35798 0.36057 Eigenvalues --- 0.41811 0.42153 0.44643 0.45832 0.46005 Eigenvalues --- 0.46535 0.47480 0.48067 0.50443 0.84266 Eigenvalues --- 0.99610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.00040998D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.62510 -0.41645 -0.35817 0.14952 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00822228 RMS(Int)= 0.00006393 Iteration 2 RMS(Cart)= 0.00007196 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86746 -0.00009 0.00007 -0.00010 -0.00003 2.86743 R2 2.06023 0.00016 0.00033 0.00023 0.00056 2.06079 R3 2.06270 -0.00007 -0.00064 0.00012 -0.00052 2.06218 R4 2.06132 -0.00004 -0.00017 0.00004 -0.00012 2.06119 R5 2.60473 -0.00009 0.00014 -0.00013 0.00001 2.60474 R6 2.29865 -0.00002 0.00001 -0.00003 -0.00002 2.29863 R7 2.64813 -0.00004 -0.00000 -0.00001 -0.00002 2.64812 R8 1.90770 0.00003 0.00005 0.00001 0.00006 1.90776 R9 2.64905 -0.00003 0.00009 -0.00005 0.00004 2.64909 R10 2.65285 -0.00002 0.00003 -0.00012 -0.00008 2.65276 R11 2.62265 -0.00003 0.00004 -0.00004 0.00000 2.62265 R12 2.03750 0.00003 -0.00006 0.00005 -0.00001 2.03750 R13 2.62535 0.00003 -0.00004 0.00005 0.00001 2.62536 R14 2.04685 -0.00000 0.00000 0.00000 0.00000 2.04685 R15 2.62607 -0.00001 0.00002 -0.00002 0.00000 2.62607 R16 2.04591 -0.00000 -0.00000 0.00000 -0.00000 2.04591 R17 2.61610 0.00002 -0.00004 0.00003 -0.00001 2.61610 R18 2.04388 -0.00000 -0.00000 -0.00000 -0.00000 2.04387 R19 3.64527 0.00000 0.00008 -0.00011 -0.00002 3.64525 A1 1.89362 -0.00006 -0.00043 0.00003 -0.00040 1.89322 A2 1.89236 0.00000 -0.00005 0.00018 0.00013 1.89249 A3 1.99135 -0.00012 -0.00051 -0.00002 -0.00053 1.99082 A4 1.87627 0.00003 0.00027 -0.00014 0.00013 1.87639 A5 1.90677 0.00000 -0.00100 -0.00006 -0.00106 1.90570 A6 1.90017 0.00014 0.00177 0.00001 0.00178 1.90194 A7 1.99614 -0.00007 -0.00082 0.00039 -0.00043 1.99571 A8 2.11975 0.00018 0.00055 -0.00011 0.00044 2.12019 A9 2.16727 -0.00011 0.00028 -0.00027 0.00001 2.16727 A10 2.25546 -0.00013 0.00067 -0.00042 0.00025 2.25571 A11 2.02955 0.00006 -0.00026 0.00017 -0.00009 2.02946 A12 1.99809 0.00007 -0.00040 0.00029 -0.00011 1.99797 A13 2.14929 -0.00012 0.00035 -0.00014 0.00021 2.14950 A14 2.08272 0.00010 -0.00026 0.00008 -0.00018 2.08254 A15 2.05117 0.00002 -0.00009 0.00006 -0.00003 2.05114 A16 2.10349 0.00000 -0.00001 -0.00001 -0.00001 2.10348 A17 2.06585 -0.00001 -0.00006 0.00001 -0.00005 2.06580 A18 2.11384 0.00001 0.00006 -0.00000 0.00006 2.11390 A19 2.11168 -0.00001 0.00006 -0.00003 0.00002 2.11171 A20 2.07537 0.00001 -0.00005 0.00004 -0.00001 2.07536 A21 2.09614 -0.00000 -0.00001 -0.00000 -0.00001 2.09612 A22 2.08299 0.00000 -0.00005 0.00002 -0.00003 2.08297 A23 2.10992 -0.00001 0.00005 -0.00003 0.00001 2.10994 A24 2.09027 0.00000 -0.00000 0.00001 0.00001 2.09028 A25 2.08863 -0.00001 0.00002 -0.00003 -0.00002 2.08861 A26 2.10599 0.00000 -0.00002 0.00003 0.00001 2.10600 A27 2.08856 0.00000 0.00001 -0.00000 0.00001 2.08857 A28 2.12841 -0.00001 0.00007 -0.00001 0.00006 2.12847 A29 2.09782 0.00003 -0.00003 -0.00006 -0.00009 2.09773 A30 2.05695 -0.00001 -0.00004 0.00007 0.00003 2.05698 D1 2.20016 -0.00008 -0.02899 -0.00065 -0.02963 2.17052 D2 -0.94887 -0.00001 -0.02769 0.00059 -0.02710 -0.97597 D3 -2.05028 -0.00007 -0.02892 -0.00071 -0.02963 -2.07991 D4 1.08388 -0.00000 -0.02762 0.00053 -0.02709 1.05678 D5 0.07024 0.00004 -0.02704 -0.00057 -0.02761 0.04263 D6 -3.07879 0.00010 -0.02573 0.00066 -0.02507 -3.10386 D7 3.13913 0.00000 0.00103 0.00006 0.00109 3.14021 D8 -0.01809 0.00008 0.00210 0.00323 0.00533 -0.01276 D9 0.00520 -0.00006 -0.00032 -0.00121 -0.00153 0.00367 D10 3.13117 0.00001 0.00076 0.00195 0.00271 3.13388 D11 -0.02119 0.00006 0.01114 0.00112 0.01226 -0.00892 D12 3.12236 0.00006 0.01015 0.00127 0.01142 3.13378 D13 3.13579 -0.00001 0.01008 -0.00200 0.00809 -3.13931 D14 -0.00384 -0.00001 0.00909 -0.00185 0.00724 0.00340 D15 -3.14076 0.00001 -0.00057 0.00024 -0.00033 -3.14109 D16 0.00219 0.00001 -0.00164 0.00035 -0.00129 0.00090 D17 -0.00110 0.00001 0.00040 0.00010 0.00050 -0.00059 D18 -3.14133 0.00001 -0.00067 0.00021 -0.00046 3.14140 D19 3.14057 -0.00001 0.00081 -0.00029 0.00051 3.14108 D20 -0.00068 -0.00001 -0.00022 0.00012 -0.00011 -0.00079 D21 0.00082 -0.00001 -0.00013 -0.00016 -0.00029 0.00053 D22 -3.14043 -0.00001 -0.00116 0.00025 -0.00091 -3.14133 D23 0.00063 -0.00000 -0.00020 -0.00012 -0.00032 0.00031 D24 -3.14110 -0.00000 -0.00019 -0.00000 -0.00019 -3.14129 D25 3.14082 -0.00000 0.00090 -0.00024 0.00067 3.14149 D26 -0.00090 -0.00000 0.00091 -0.00011 0.00079 -0.00011 D27 0.00016 -0.00000 -0.00029 0.00019 -0.00009 0.00006 D28 -3.14133 -0.00000 -0.00021 0.00003 -0.00018 -3.14151 D29 -3.14130 -0.00000 -0.00029 0.00007 -0.00022 -3.14152 D30 0.00040 -0.00000 -0.00022 -0.00010 -0.00031 0.00009 D31 -0.00044 0.00000 0.00055 -0.00024 0.00031 -0.00013 D32 3.14115 0.00001 0.00040 -0.00013 0.00027 3.14142 D33 3.14105 0.00000 0.00048 -0.00008 0.00040 3.14144 D34 -0.00055 0.00001 0.00032 0.00003 0.00035 -0.00020 D35 -0.00006 0.00000 -0.00034 0.00023 -0.00011 -0.00018 D36 3.14119 0.00000 0.00066 -0.00017 0.00049 -3.14150 D37 3.14153 0.00000 -0.00019 0.00012 -0.00007 3.14146 D38 -0.00039 0.00000 0.00081 -0.00028 0.00053 0.00014 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.038074 0.001800 NO RMS Displacement 0.008223 0.001200 NO Predicted change in Energy=-1.507051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001082 0.014872 -0.004080 2 6 0 0.020375 0.058424 1.512519 3 7 0 1.282748 0.016398 2.064378 4 6 0 1.661799 0.040027 3.413254 5 6 0 0.741225 0.125775 4.466980 6 6 0 1.177639 0.145785 5.784276 7 6 0 2.531255 0.082025 6.090478 8 6 0 3.459396 -0.002920 5.059711 9 6 0 3.024200 -0.022969 3.745669 10 35 0 4.357179 -0.142086 2.356440 11 1 0 4.518373 -0.053486 5.273737 12 1 0 2.869875 0.097676 7.118689 13 1 0 0.443702 0.212315 6.578077 14 1 0 -0.308778 0.175056 4.227039 15 1 0 2.052611 -0.049763 1.414675 16 8 0 -1.006575 0.129918 2.160481 17 1 0 -0.628412 -0.820483 -0.316940 18 1 0 -0.468334 0.931040 -0.368985 19 1 0 0.984544 -0.086494 -0.460121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517377 0.000000 3 N 2.434490 1.378368 0.000000 4 C 3.800524 2.511455 1.401323 0.000000 5 C 4.533619 3.041874 2.465301 1.401837 0.000000 6 C 5.908603 4.426601 3.723631 2.422259 1.387849 7 C 6.600067 5.221378 4.215752 2.815182 2.416996 8 C 6.133287 4.940971 3.702728 2.438036 2.785022 9 C 4.818130 3.743868 2.420939 1.403782 2.398831 10 Br 4.958945 4.422701 3.092337 2.900878 4.195385 11 H 6.948777 5.864408 4.557866 3.410302 3.866502 12 H 7.680046 6.288906 5.298268 3.897823 3.400515 13 H 6.600123 5.085545 4.595200 3.395519 2.133715 14 H 4.245316 2.736889 2.689838 2.136271 1.078196 15 H 2.496939 2.037465 1.009545 2.038410 3.326727 16 O 2.389472 1.216385 2.294149 2.949194 2.893918 17 H 1.090524 2.130803 3.166003 4.460929 5.065293 18 H 1.091258 2.130810 3.134344 4.431332 5.049559 19 H 1.090737 2.200439 2.544132 3.934173 4.937670 6 7 8 9 10 6 C 0.000000 7 C 1.389281 0.000000 8 C 2.398650 1.389656 0.000000 9 C 2.755755 2.398364 1.384379 0.000000 10 Br 4.684272 4.162604 2.851852 1.928984 0.000000 11 H 3.385390 2.152688 1.081572 2.137400 2.923091 12 H 2.155606 1.082648 2.144072 3.378704 4.994856 13 H 1.083149 2.147698 3.383220 3.838863 5.767420 14 H 2.152970 3.398066 3.863179 3.373377 5.036951 15 H 4.460631 4.702085 3.907368 2.525516 2.491280 16 O 4.231186 5.288045 5.326169 4.333976 5.374221 17 H 6.435862 7.200904 6.803452 5.521086 5.697658 18 H 6.417824 7.172380 6.765359 5.480721 5.644919 19 H 6.251698 6.732835 6.049828 4.674709 4.394403 11 12 13 14 15 11 H 0.000000 12 H 2.478758 0.000000 13 H 4.286596 2.488317 0.000000 14 H 4.944613 4.297845 2.468805 0.000000 15 H 4.579558 5.764151 5.414610 3.679143 0.000000 16 O 6.344372 6.293786 4.650296 2.181656 3.153908 17 H 7.637627 8.268592 7.053890 4.662725 3.283350 18 H 7.594528 8.240352 7.043440 4.660516 3.240152 19 H 6.735442 7.811963 7.065270 4.869349 2.158004 16 17 18 19 16 O 0.000000 17 H 2.680276 0.000000 18 H 2.707341 1.759593 0.000000 19 H 3.298324 1.777883 1.776101 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 3.448046 -1.487205 0.003532 2 6 0 2.676057 -0.180904 -0.002982 3 7 0 1.305856 -0.330588 0.003645 4 6 0 0.306740 0.651996 0.001929 5 6 0 0.582972 2.026348 0.003004 6 6 0 -0.450263 2.952928 0.001793 7 6 0 -1.777962 2.543889 -0.000136 8 6 0 -2.072154 1.185731 -0.000782 9 6 0 -1.041595 0.261365 0.000346 10 35 0 -1.509376 -1.610041 -0.000780 11 1 0 -3.098174 0.843564 -0.002114 12 1 0 -2.582697 3.268131 -0.001156 13 1 0 -0.207053 4.008418 0.002381 14 1 0 1.614070 2.341534 0.004405 15 1 0 0.959807 -1.278966 0.000478 16 8 0 3.245997 0.893681 -0.008115 17 1 0 4.122991 -1.493982 -0.852999 18 1 0 4.061634 -1.520874 0.905318 19 1 0 2.817550 -2.376625 -0.029816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9436224 0.6463565 0.3845121 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 835.9474615691 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.06D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163645/Gau-439199.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000031 -0.000076 -0.000205 Ang= 0.03 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94125102 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071421 0.000160829 0.000004466 2 6 -0.000008556 0.000179617 -0.000053101 3 7 -0.000067391 -0.000247134 -0.000006756 4 6 0.000020576 0.000062549 0.000008043 5 6 0.000020331 0.000005077 -0.000046487 6 6 -0.000050286 0.000002241 -0.000026524 7 6 0.000034864 -0.000005202 -0.000020213 8 6 0.000006304 0.000009486 0.000037586 9 6 -0.000008823 -0.000022939 -0.000004790 10 35 0.000032683 -0.000002382 0.000010404 11 1 -0.000000171 -0.000003131 -0.000000334 12 1 -0.000006400 0.000003280 0.000000224 13 1 0.000001929 0.000003070 0.000000245 14 1 -0.000039454 -0.000011736 -0.000015559 15 1 -0.000001316 0.000102181 0.000004539 16 8 0.000068522 -0.000046598 0.000076621 17 1 -0.000032566 -0.000085731 -0.000021677 18 1 -0.000030367 -0.000035823 0.000021392 19 1 -0.000011299 -0.000067653 0.000031923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247134 RMS 0.000057663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224451 RMS 0.000054641 Search for a local minimum. Step number 13 out of a maximum of 97 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 8 9 10 11 12 13 DE= -1.99D-06 DEPred=-1.51D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 7.12D-02 DXNew= 1.5675D+00 2.1351D-01 Trust test= 1.32D+00 RLast= 7.12D-02 DXMaxT set to 9.32D-01 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00011 0.00472 0.01304 0.01947 0.02059 Eigenvalues --- 0.02107 0.02160 0.02177 0.02221 0.02233 Eigenvalues --- 0.02242 0.02250 0.02265 0.04643 0.07582 Eigenvalues --- 0.07920 0.15877 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.16078 0.16672 0.16892 0.16927 Eigenvalues --- 0.22001 0.22493 0.23169 0.24485 0.24957 Eigenvalues --- 0.25041 0.26387 0.30402 0.30612 0.31785 Eigenvalues --- 0.34043 0.35610 0.35671 0.35798 0.36050 Eigenvalues --- 0.41783 0.42106 0.44613 0.45837 0.46016 Eigenvalues --- 0.46534 0.47457 0.48062 0.50580 0.82001 Eigenvalues --- 0.99237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.40419275D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.51669 -2.00000 -0.03715 0.57334 -0.05288 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00924147 RMS(Int)= 0.00010043 Iteration 2 RMS(Cart)= 0.00010523 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86743 -0.00004 -0.00020 0.00002 -0.00018 2.86725 R2 2.06079 0.00009 0.00064 -0.00001 0.00063 2.06143 R3 2.06218 -0.00002 -0.00016 -0.00028 -0.00044 2.06174 R4 2.06119 -0.00002 -0.00017 0.00003 -0.00013 2.06106 R5 2.60474 -0.00007 -0.00014 0.00007 -0.00007 2.60466 R6 2.29863 -0.00002 -0.00004 0.00006 0.00002 2.29866 R7 2.64812 -0.00005 0.00001 0.00006 0.00007 2.64819 R8 1.90776 -0.00001 -0.00003 -0.00000 -0.00003 1.90773 R9 2.64909 -0.00005 -0.00004 0.00004 0.00000 2.64909 R10 2.65276 0.00004 -0.00016 0.00019 0.00003 2.65280 R11 2.62265 -0.00004 -0.00007 -0.00001 -0.00008 2.62257 R12 2.03750 0.00004 0.00006 -0.00004 0.00003 2.03752 R13 2.62536 0.00003 0.00008 -0.00001 0.00007 2.62543 R14 2.04685 -0.00000 -0.00000 -0.00000 -0.00000 2.04685 R15 2.62607 -0.00001 -0.00004 -0.00003 -0.00007 2.62600 R16 2.04591 -0.00000 0.00000 -0.00000 0.00000 2.04591 R17 2.61610 0.00002 0.00006 0.00002 0.00008 2.61618 R18 2.04387 0.00000 -0.00000 0.00000 -0.00000 2.04387 R19 3.64525 0.00002 -0.00010 0.00018 0.00008 3.64533 A1 1.89322 -0.00002 -0.00053 0.00006 -0.00046 1.89275 A2 1.89249 0.00001 -0.00032 0.00032 0.00000 1.89249 A3 1.99082 -0.00003 0.00068 -0.00058 0.00010 1.99092 A4 1.87639 0.00000 -0.00075 0.00039 -0.00036 1.87604 A5 1.90570 -0.00002 -0.00066 -0.00049 -0.00114 1.90456 A6 1.90194 0.00006 0.00149 0.00035 0.00183 1.90377 A7 1.99571 0.00008 0.00064 -0.00044 0.00020 1.99591 A8 2.12019 0.00008 -0.00022 0.00024 0.00002 2.12021 A9 2.16727 -0.00016 -0.00041 0.00020 -0.00021 2.16706 A10 2.25571 -0.00022 -0.00057 0.00020 -0.00038 2.25533 A11 2.02946 0.00011 0.00036 -0.00006 0.00028 2.02974 A12 1.99797 0.00011 0.00028 -0.00012 0.00015 1.99812 A13 2.14950 -0.00022 -0.00019 -0.00017 -0.00036 2.14914 A14 2.08254 0.00019 0.00010 0.00024 0.00034 2.08288 A15 2.05114 0.00003 0.00009 -0.00006 0.00002 2.05116 A16 2.10348 0.00001 -0.00002 0.00003 0.00001 2.10349 A17 2.06580 -0.00001 -0.00002 0.00001 -0.00001 2.06580 A18 2.11390 0.00000 0.00004 -0.00004 -0.00000 2.11390 A19 2.11171 -0.00001 -0.00004 0.00002 -0.00001 2.11169 A20 2.07536 0.00001 0.00006 -0.00001 0.00005 2.07541 A21 2.09612 0.00000 -0.00002 -0.00002 -0.00004 2.09608 A22 2.08297 0.00001 0.00003 -0.00000 0.00003 2.08300 A23 2.10994 -0.00001 -0.00005 -0.00001 -0.00006 2.10988 A24 2.09028 -0.00000 0.00002 0.00001 0.00003 2.09031 A25 2.08861 -0.00000 -0.00005 0.00004 -0.00001 2.08860 A26 2.10600 0.00000 0.00004 -0.00002 0.00003 2.10603 A27 2.08857 0.00000 0.00000 -0.00002 -0.00002 2.08856 A28 2.12847 -0.00004 -0.00001 -0.00003 -0.00004 2.12843 A29 2.09773 0.00007 -0.00005 0.00024 0.00019 2.09792 A30 2.05698 -0.00004 0.00006 -0.00021 -0.00015 2.05684 D1 2.17052 -0.00004 -0.02278 -0.01009 -0.03287 2.13765 D2 -0.97597 0.00001 -0.02055 -0.00884 -0.02939 -1.00536 D3 -2.07991 -0.00004 -0.02413 -0.00941 -0.03354 -2.11345 D4 1.05678 0.00000 -0.02190 -0.00817 -0.03006 1.02672 D5 0.04263 0.00001 -0.02201 -0.00912 -0.03113 0.01150 D6 -3.10386 0.00006 -0.01978 -0.00787 -0.02765 -3.13151 D7 3.14021 0.00000 -0.00070 0.00036 -0.00034 3.13988 D8 -0.01276 0.00007 0.00565 0.00327 0.00893 -0.00383 D9 0.00367 -0.00005 -0.00299 -0.00093 -0.00392 -0.00025 D10 3.13388 0.00002 0.00336 0.00199 0.00535 3.13923 D11 -0.00892 0.00003 0.00540 0.00392 0.00932 0.00040 D12 3.13378 0.00002 0.00528 0.00300 0.00829 -3.14112 D13 -3.13931 -0.00004 -0.00085 0.00105 0.00019 -3.13911 D14 0.00340 -0.00004 -0.00097 0.00013 -0.00084 0.00256 D15 -3.14109 0.00000 0.00036 -0.00066 -0.00030 -3.14140 D16 0.00090 0.00001 0.00026 -0.00104 -0.00078 0.00012 D17 -0.00059 0.00001 0.00048 0.00024 0.00071 0.00012 D18 3.14140 0.00001 0.00037 -0.00014 0.00023 -3.14155 D19 3.14108 -0.00001 -0.00038 0.00080 0.00041 3.14149 D20 -0.00079 -0.00000 -0.00015 0.00048 0.00033 -0.00046 D21 0.00053 -0.00001 -0.00049 -0.00007 -0.00056 -0.00003 D22 -3.14133 -0.00000 -0.00026 -0.00039 -0.00064 3.14121 D23 0.00031 -0.00000 -0.00026 -0.00009 -0.00036 -0.00005 D24 -3.14129 -0.00000 -0.00015 -0.00017 -0.00032 3.14157 D25 3.14149 -0.00000 -0.00016 0.00030 0.00014 -3.14156 D26 -0.00011 -0.00000 -0.00004 0.00022 0.00018 0.00006 D27 0.00006 -0.00000 0.00004 -0.00023 -0.00019 -0.00012 D28 -3.14151 -0.00000 -0.00014 -0.00000 -0.00014 3.14154 D29 -3.14152 -0.00000 -0.00007 -0.00015 -0.00022 3.14144 D30 0.00009 -0.00000 -0.00025 0.00008 -0.00018 -0.00009 D31 -0.00013 0.00000 -0.00005 0.00039 0.00034 0.00021 D32 3.14142 0.00000 0.00010 0.00022 0.00032 -3.14144 D33 3.14144 0.00000 0.00013 0.00017 0.00030 -3.14144 D34 -0.00020 0.00000 0.00028 -0.00000 0.00028 0.00008 D35 -0.00018 0.00000 0.00029 -0.00025 0.00004 -0.00014 D36 -3.14150 -0.00000 0.00005 0.00006 0.00012 -3.14138 D37 3.14146 0.00000 0.00013 -0.00008 0.00006 3.14152 D38 0.00014 -0.00000 -0.00010 0.00024 0.00014 0.00027 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.043882 0.001800 NO RMS Displacement 0.009241 0.001200 NO Predicted change in Energy=-5.597218D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001459 0.016477 -0.003895 2 6 0 0.021117 0.064748 1.512451 3 7 0 1.283187 0.013297 2.064105 4 6 0 1.662333 0.038339 3.412970 5 6 0 0.741446 0.125250 4.466330 6 6 0 1.177421 0.146309 5.783710 7 6 0 2.530936 0.082048 6.090415 8 6 0 3.459351 -0.004696 5.060094 9 6 0 3.024588 -0.025602 3.745875 10 35 0 4.358175 -0.147425 2.357406 11 1 0 4.518211 -0.055983 5.274526 12 1 0 2.869183 0.098653 7.118734 13 1 0 0.443301 0.214029 6.577240 14 1 0 -0.308454 0.175046 4.225986 15 1 0 2.052892 -0.053756 1.414329 16 8 0 -1.005049 0.143876 2.160791 17 1 0 -0.609319 -0.834907 -0.313127 18 1 0 -0.491555 0.919655 -0.370518 19 1 0 0.985434 -0.064248 -0.461143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517281 0.000000 3 N 2.434532 1.378329 0.000000 4 C 3.800480 2.511227 1.401363 0.000000 5 C 4.532841 3.041043 2.465097 1.401839 0.000000 6 C 5.907875 4.425759 3.723485 2.422231 1.387806 7 C 6.599843 5.220847 4.215777 2.815154 2.416979 8 C 6.133648 4.940855 3.702967 2.438061 2.785040 9 C 4.818662 3.743953 2.421227 1.403799 2.398863 10 Br 4.960747 4.423691 3.093123 2.901084 4.195550 11 H 6.949416 5.864439 4.558178 3.410326 3.866520 12 H 7.679790 6.288325 5.298296 3.897795 3.400472 13 H 6.599103 5.084546 4.595007 3.395513 2.133708 14 H 4.243970 2.735700 2.689463 2.136279 1.078210 15 H 2.497329 2.037592 1.009530 2.038525 3.326656 16 O 2.389411 1.216397 2.293997 2.948562 2.892422 17 H 1.090859 2.130625 3.154720 4.450479 5.058625 18 H 1.091025 2.130556 3.146201 4.441929 5.054352 19 H 1.090665 2.200368 2.543924 3.934142 4.937149 6 7 8 9 10 6 C 0.000000 7 C 1.389317 0.000000 8 C 2.398672 1.389618 0.000000 9 C 2.755785 2.398363 1.384423 0.000000 10 Br 4.684340 4.162549 2.851803 1.929027 0.000000 11 H 3.385420 2.152670 1.081571 2.137430 2.922937 12 H 2.155602 1.082648 2.144056 3.378722 4.994787 13 H 1.083147 2.147705 3.383212 3.838891 5.767485 14 H 2.152941 3.398070 3.863211 3.373416 5.037163 15 H 4.460713 4.702419 3.907958 2.526082 2.492488 16 O 4.229506 5.286677 5.325307 4.333496 5.374726 17 H 6.428581 7.190783 6.790790 5.507790 5.681582 18 H 6.423244 7.181970 6.779058 5.495586 5.665696 19 H 6.251351 6.732971 6.050444 4.675323 4.396194 11 12 13 14 15 11 H 0.000000 12 H 2.478771 0.000000 13 H 4.286590 2.488258 0.000000 14 H 4.944644 4.297814 2.468816 0.000000 15 H 4.580275 5.764528 5.414622 3.678820 0.000000 16 O 6.343634 6.292290 4.648404 2.179735 3.153929 17 H 7.623657 8.258575 7.048789 4.659836 3.268282 18 H 7.610266 8.249697 7.045793 4.660023 3.256903 19 H 6.736355 7.812143 7.064714 4.868325 2.158003 16 17 18 19 16 O 0.000000 17 H 2.689775 0.000000 18 H 2.696856 1.759446 0.000000 19 H 3.298466 1.777374 1.777013 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 3.447770 -1.489375 0.001371 2 6 0 2.676082 -0.182992 -0.000645 3 7 0 1.305850 -0.332171 -0.000611 4 6 0 0.307460 0.651208 -0.000322 5 6 0 0.585243 2.025249 -0.000470 6 6 0 -0.446905 2.952976 0.000068 7 6 0 -1.775098 2.545420 0.000707 8 6 0 -2.070855 1.187640 0.000658 9 6 0 -1.041324 0.262063 0.000233 10 35 0 -1.511540 -1.608777 -0.000171 11 1 0 -3.097262 0.846635 0.001009 12 1 0 -2.578975 3.270616 0.001179 13 1 0 -0.202549 4.008200 -0.000044 14 1 0 1.616712 2.339267 -0.000933 15 1 0 0.959210 -1.280320 -0.002734 16 8 0 3.246213 0.891519 -0.000666 17 1 0 4.101879 -1.505232 -0.871477 18 1 0 4.083315 -1.513232 0.887853 19 1 0 2.816674 -2.378849 -0.008865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9438788 0.6461221 0.3844705 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 835.9276657912 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.06D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163645/Gau-439199.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000058 -0.000092 0.000446 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) = -3013.94125257 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061277 0.000005527 0.000011917 2 6 0.000003237 0.000049878 -0.000007198 3 7 0.000002750 -0.000067253 0.000027708 4 6 0.000013555 -0.000003324 0.000006158 5 6 0.000010522 0.000013340 -0.000017868 6 6 -0.000007421 0.000003643 0.000000164 7 6 0.000001848 -0.000004844 0.000000283 8 6 -0.000002254 0.000009707 0.000001671 9 6 -0.000012441 -0.000021641 -0.000009746 10 35 -0.000011835 0.000005555 0.000001279 11 1 -0.000000408 0.000000589 -0.000000908 12 1 -0.000002117 -0.000002821 0.000000619 13 1 -0.000001320 0.000001684 -0.000000502 14 1 -0.000011904 -0.000001957 -0.000005259 15 1 0.000003651 0.000047732 -0.000003934 16 8 0.000029182 -0.000008317 0.000017113 17 1 0.000013233 -0.000021625 -0.000011667 18 1 0.000019080 0.000001593 -0.000009679 19 1 0.000013918 -0.000007465 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067253 RMS 0.000018212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045289 RMS 0.000013271 Search for a local minimum. Step number 14 out of a maximum of 97 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 9 10 11 12 13 14 DE= -1.55D-06 DEPred=-5.60D-08 R= 2.76D+01 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 1.5675D+00 2.3230D-01 Trust test= 2.76D+01 RLast= 7.74D-02 DXMaxT set to 9.32D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00011 0.00509 0.00892 0.01934 0.02012 Eigenvalues --- 0.02095 0.02153 0.02180 0.02219 0.02233 Eigenvalues --- 0.02241 0.02254 0.02264 0.04521 0.07600 Eigenvalues --- 0.08049 0.15961 0.16000 0.16000 0.16002 Eigenvalues --- 0.16010 0.16140 0.16689 0.16900 0.17038 Eigenvalues --- 0.22001 0.22495 0.23152 0.24508 0.24962 Eigenvalues --- 0.25052 0.26661 0.30399 0.30638 0.31804 Eigenvalues --- 0.34508 0.35610 0.35671 0.35798 0.36012 Eigenvalues --- 0.41391 0.42175 0.44158 0.45851 0.46021 Eigenvalues --- 0.46539 0.47438 0.48038 0.50679 0.65803 Eigenvalues --- 0.98401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.35307469D-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: 1.35863 -0.43230 -0.00371 0.07737 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00107448 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86725 0.00001 -0.00007 0.00007 0.00000 2.86725 R2 2.06143 0.00001 0.00014 -0.00004 0.00010 2.06152 R3 2.06174 -0.00000 -0.00004 -0.00002 -0.00006 2.06168 R4 2.06106 0.00001 -0.00001 0.00004 0.00003 2.06109 R5 2.60466 -0.00001 -0.00003 0.00001 -0.00002 2.60464 R6 2.29866 -0.00002 0.00000 -0.00001 -0.00001 2.29865 R7 2.64819 -0.00003 0.00002 -0.00006 -0.00004 2.64815 R8 1.90773 0.00000 -0.00001 0.00001 0.00000 1.90774 R9 2.64909 -0.00002 -0.00001 -0.00002 -0.00003 2.64907 R10 2.65280 -0.00003 0.00001 -0.00012 -0.00010 2.65269 R11 2.62257 -0.00000 -0.00003 0.00002 -0.00001 2.62256 R12 2.03752 0.00001 0.00002 0.00001 0.00003 2.03755 R13 2.62543 0.00001 0.00003 0.00000 0.00003 2.62546 R14 2.04685 0.00000 -0.00000 0.00000 0.00000 2.04685 R15 2.62600 0.00000 -0.00003 0.00003 -0.00000 2.62600 R16 2.04591 -0.00000 0.00000 0.00000 0.00000 2.04591 R17 2.61618 0.00000 0.00004 -0.00002 0.00001 2.61619 R18 2.04387 -0.00000 0.00000 -0.00000 -0.00000 2.04387 R19 3.64533 -0.00001 0.00002 -0.00009 -0.00007 3.64527 A1 1.89275 0.00001 -0.00008 0.00008 -0.00000 1.89275 A2 1.89249 0.00002 0.00009 0.00013 0.00023 1.89272 A3 1.99092 -0.00002 -0.00005 -0.00013 -0.00018 1.99074 A4 1.87604 0.00001 -0.00006 0.00021 0.00015 1.87619 A5 1.90456 -0.00001 -0.00021 -0.00009 -0.00030 1.90426 A6 1.90377 -0.00001 0.00030 -0.00018 0.00013 1.90390 A7 1.99591 0.00002 0.00010 -0.00005 0.00006 1.99597 A8 2.12021 0.00002 0.00001 0.00010 0.00010 2.12031 A9 2.16706 -0.00005 -0.00011 -0.00005 -0.00016 2.16691 A10 2.25533 -0.00004 -0.00021 0.00008 -0.00014 2.25519 A11 2.02974 0.00002 0.00012 -0.00004 0.00008 2.02982 A12 1.99812 0.00002 0.00010 -0.00003 0.00006 1.99818 A13 2.14914 -0.00003 -0.00018 0.00014 -0.00004 2.14910 A14 2.08288 0.00001 0.00017 -0.00019 -0.00002 2.08286 A15 2.05116 0.00002 0.00002 0.00005 0.00006 2.05122 A16 2.10349 -0.00000 0.00001 -0.00003 -0.00002 2.10346 A17 2.06580 -0.00000 0.00001 -0.00000 0.00001 2.06580 A18 2.11390 0.00000 -0.00001 0.00003 0.00002 2.11392 A19 2.11169 -0.00001 -0.00001 -0.00001 -0.00002 2.11168 A20 2.07541 0.00000 0.00002 -0.00001 0.00001 2.07542 A21 2.09608 0.00000 -0.00001 0.00002 0.00000 2.09609 A22 2.08300 -0.00000 0.00002 -0.00001 0.00001 2.08301 A23 2.10988 -0.00000 -0.00003 0.00001 -0.00002 2.10986 A24 2.09031 0.00000 0.00001 -0.00000 0.00001 2.09032 A25 2.08860 -0.00000 -0.00000 -0.00001 -0.00002 2.08858 A26 2.10603 0.00000 0.00001 0.00002 0.00003 2.10606 A27 2.08856 -0.00000 -0.00001 -0.00000 -0.00001 2.08855 A28 2.12843 -0.00000 -0.00002 0.00001 -0.00001 2.12842 A29 2.09792 -0.00001 0.00008 -0.00015 -0.00007 2.09785 A30 2.05684 0.00002 -0.00005 0.00014 0.00009 2.05692 D1 2.13765 -0.00002 -0.00401 -0.00017 -0.00417 2.13348 D2 -1.00536 -0.00001 -0.00308 -0.00018 -0.00326 -1.00862 D3 -2.11345 0.00000 -0.00408 0.00020 -0.00388 -2.11733 D4 1.02672 0.00002 -0.00315 0.00019 -0.00296 1.02375 D5 0.01150 -0.00000 -0.00365 -0.00002 -0.00366 0.00784 D6 -3.13151 0.00001 -0.00272 -0.00003 -0.00275 -3.13427 D7 3.13988 0.00001 -0.00047 0.00054 0.00008 3.13995 D8 -0.00383 0.00003 0.00258 0.00048 0.00306 -0.00077 D9 -0.00025 -0.00000 -0.00142 0.00055 -0.00086 -0.00111 D10 3.13923 0.00001 0.00163 0.00049 0.00212 3.14135 D11 0.00040 -0.00000 0.00142 -0.00022 0.00120 0.00160 D12 -3.14112 0.00000 0.00122 -0.00012 0.00110 -3.14002 D13 -3.13911 -0.00002 -0.00158 -0.00016 -0.00174 -3.14086 D14 0.00256 -0.00002 -0.00179 -0.00006 -0.00185 0.00071 D15 -3.14140 0.00000 -0.00002 -0.00009 -0.00010 -3.14150 D16 0.00012 0.00000 -0.00001 -0.00005 -0.00006 0.00006 D17 0.00012 -0.00000 0.00019 -0.00019 0.00000 0.00012 D18 -3.14155 0.00000 0.00020 -0.00015 0.00004 -3.14151 D19 3.14149 -0.00000 0.00002 0.00000 0.00002 3.14151 D20 -0.00046 0.00000 0.00015 0.00018 0.00033 -0.00013 D21 -0.00003 -0.00000 -0.00018 0.00010 -0.00008 -0.00010 D22 3.14121 0.00001 -0.00005 0.00028 0.00023 3.14144 D23 -0.00005 0.00000 -0.00009 0.00007 -0.00001 -0.00006 D24 3.14157 0.00000 -0.00008 0.00008 -0.00000 3.14157 D25 -3.14156 -0.00000 -0.00010 0.00004 -0.00006 3.14157 D26 0.00006 -0.00000 -0.00009 0.00004 -0.00005 0.00002 D27 -0.00012 0.00000 -0.00003 0.00013 0.00010 -0.00002 D28 3.14154 0.00000 -0.00002 0.00004 0.00003 3.14156 D29 3.14144 0.00000 -0.00004 0.00013 0.00009 3.14153 D30 -0.00009 0.00000 -0.00002 0.00004 0.00001 -0.00007 D31 0.00021 -0.00000 0.00004 -0.00022 -0.00017 0.00004 D32 -3.14144 -0.00000 0.00006 -0.00015 -0.00009 -3.14154 D33 -3.14144 -0.00000 0.00003 -0.00013 -0.00010 -3.14154 D34 0.00008 -0.00000 0.00004 -0.00006 -0.00002 0.00007 D35 -0.00014 0.00000 0.00006 0.00010 0.00016 0.00002 D36 -3.14138 -0.00000 -0.00006 -0.00007 -0.00013 -3.14152 D37 3.14152 0.00000 0.00005 0.00003 0.00008 -3.14158 D38 0.00027 -0.00000 -0.00007 -0.00014 -0.00021 0.00006 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004701 0.001800 NO RMS Displacement 0.001075 0.001200 YES Predicted change in Energy=-1.094182D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001580 0.016519 -0.003798 2 6 0 0.021270 0.065612 1.512517 3 7 0 1.283305 0.012830 2.064092 4 6 0 1.662400 0.038071 3.412947 5 6 0 0.741453 0.125273 4.466211 6 6 0 1.177355 0.146399 5.783608 7 6 0 2.530860 0.081898 6.090376 8 6 0 3.459314 -0.005031 5.060107 9 6 0 3.024582 -0.026090 3.745873 10 35 0 4.358070 -0.147935 2.357358 11 1 0 4.518163 -0.056420 5.274564 12 1 0 2.869050 0.098531 7.118714 13 1 0 0.443216 0.214347 6.577099 14 1 0 -0.308436 0.175200 4.225780 15 1 0 2.053077 -0.052829 1.414252 16 8 0 -1.004687 0.145501 2.161088 17 1 0 -0.607111 -0.836800 -0.312453 18 1 0 -0.494043 0.918147 -0.370971 19 1 0 0.985482 -0.062113 -0.461086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517282 0.000000 3 N 2.434566 1.378316 0.000000 4 C 3.800452 2.511115 1.401342 0.000000 5 C 4.532649 3.040811 2.465040 1.401825 0.000000 6 C 5.907692 4.425525 3.723421 2.422197 1.387800 7 C 6.599734 5.220642 4.215700 2.815097 2.416975 8 C 6.133627 4.940701 3.702896 2.438010 2.785041 9 C 4.818662 3.743818 2.421146 1.403743 2.398849 10 Br 4.960711 4.423482 3.092900 2.900948 4.195452 11 H 6.949425 5.864293 4.558095 3.410268 3.866520 12 H 7.679675 6.288114 5.298219 3.897739 3.400463 13 H 6.598877 5.084304 4.594953 3.395489 2.133712 14 H 4.243662 2.735418 2.689404 2.136281 1.078224 15 H 2.497457 2.037627 1.009531 2.038547 3.326640 16 O 2.389475 1.216394 2.293887 2.948227 2.891887 17 H 1.090912 2.130663 3.153333 4.449122 5.057652 18 H 1.090994 2.130702 3.147713 4.443289 5.055041 19 H 1.090682 2.200257 2.543785 3.934004 4.936894 6 7 8 9 10 6 C 0.000000 7 C 1.389332 0.000000 8 C 2.398691 1.389618 0.000000 9 C 2.755787 2.398357 1.384430 0.000000 10 Br 4.684310 4.162564 2.851847 1.928991 0.000000 11 H 3.385447 2.152685 1.081570 2.137429 2.923028 12 H 2.155604 1.082648 2.144061 3.378724 4.994840 13 H 1.083147 2.147720 3.383229 3.838894 5.767455 14 H 2.152959 3.398091 3.863227 3.373401 5.037031 15 H 4.460701 4.702400 3.907947 2.526063 2.492285 16 O 4.228943 5.286155 5.324873 4.333127 5.374364 17 H 6.427515 7.189373 6.789113 5.506038 5.679388 18 H 6.424018 7.183200 6.780700 5.497336 5.667743 19 H 6.251119 6.732799 6.050345 4.675225 4.396060 11 12 13 14 15 11 H 0.000000 12 H 2.478804 0.000000 13 H 4.286619 2.488258 0.000000 14 H 4.944658 4.297832 2.468849 0.000000 15 H 4.580248 5.764513 5.414613 3.678781 0.000000 16 O 6.343215 6.291748 4.647829 2.179128 3.153890 17 H 7.621823 8.257165 7.047980 4.659282 3.266913 18 H 7.612099 8.250912 7.046238 4.660101 3.258471 19 H 6.736286 7.811978 7.064455 4.867982 2.157947 16 17 18 19 16 O 0.000000 17 H 2.690983 0.000000 18 H 2.696120 1.759558 0.000000 19 H 3.298435 1.777240 1.777083 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 3.447770 -1.489354 0.000949 2 6 0 2.675933 -0.183057 -0.000234 3 7 0 1.305723 -0.332312 -0.001214 4 6 0 0.307425 0.651131 -0.000643 5 6 0 0.585368 2.025125 -0.000739 6 6 0 -0.446688 2.952945 -0.000038 7 6 0 -1.774927 2.545485 0.000697 8 6 0 -2.070799 1.187731 0.000704 9 6 0 -1.041327 0.262078 0.000029 10 35 0 -1.511504 -1.608735 -0.000056 11 1 0 -3.097225 0.846786 0.001218 12 1 0 -2.578735 3.270757 0.001271 13 1 0 -0.202250 4.008149 -0.000112 14 1 0 1.616886 2.339031 -0.001331 15 1 0 0.959066 -1.280458 -0.001742 16 8 0 3.245831 0.891573 0.000245 17 1 0 4.099323 -1.506111 -0.873857 18 1 0 4.085780 -1.512513 0.885638 19 1 0 2.816577 -2.378804 -0.006936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9439002 0.6461831 0.3844958 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 835.9473170746 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.06D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163645/Gau-439199.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000005 -0.000011 0.000010 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) = -3013.94125272 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028179 -0.000010029 0.000004175 2 6 -0.000001493 -0.000008033 0.000006424 3 7 0.000000042 -0.000002889 0.000001579 4 6 -0.000009208 -0.000000298 -0.000010375 5 6 -0.000005881 0.000002122 0.000003079 6 6 0.000005649 -0.000002664 0.000002368 7 6 -0.000004237 0.000003809 0.000001199 8 6 -0.000001245 -0.000003748 -0.000002399 9 6 0.000012182 -0.000002983 0.000009174 10 35 0.000007230 0.000000897 0.000001172 11 1 -0.000000097 0.000000615 0.000001701 12 1 -0.000000380 -0.000001551 0.000000097 13 1 -0.000000857 0.000000564 -0.000000442 14 1 0.000004093 0.000002417 0.000001068 15 1 -0.000000005 0.000009135 -0.000000460 16 8 -0.000004013 0.000004492 -0.000009976 17 1 0.000010588 0.000002813 0.000000471 18 1 0.000010076 0.000001652 -0.000005626 19 1 0.000005734 0.000003680 -0.000003230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028179 RMS 0.000006256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022308 RMS 0.000005300 Search for a local minimum. Step number 15 out of a maximum of 97 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 9 10 11 12 13 14 15 DE= -1.50D-07 DEPred=-1.09D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 9.86D-03 DXMaxT set to 9.32D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00010 0.00487 0.00805 0.01719 0.01964 Eigenvalues --- 0.02100 0.02154 0.02175 0.02219 0.02230 Eigenvalues --- 0.02241 0.02255 0.02264 0.04471 0.07549 Eigenvalues --- 0.07857 0.15945 0.15999 0.16000 0.16001 Eigenvalues --- 0.16010 0.16072 0.16619 0.16904 0.16964 Eigenvalues --- 0.22001 0.22515 0.23209 0.24495 0.24967 Eigenvalues --- 0.25559 0.26673 0.30354 0.30601 0.31839 Eigenvalues --- 0.34499 0.35610 0.35671 0.35798 0.35999 Eigenvalues --- 0.41344 0.42943 0.44138 0.45974 0.46148 Eigenvalues --- 0.46664 0.47454 0.48038 0.50508 0.65657 Eigenvalues --- 0.98306 Eigenvalue 1 is 9.53D-05 Eigenvector: D3 D1 D5 D4 D2 1 0.42658 0.41890 0.41107 0.40039 0.39271 D6 D8 D11 D12 D7 1 0.38488 -0.05559 -0.04920 -0.04402 -0.03171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.47199941D-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: 0.81988 0.34718 -0.27517 0.10811 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061779 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86725 0.00000 -0.00003 0.00003 0.00000 2.86725 R2 2.06152 -0.00001 0.00003 -0.00002 0.00001 2.06153 R3 2.06168 -0.00000 -0.00001 -0.00001 -0.00001 2.06167 R4 2.06109 0.00001 -0.00002 0.00003 0.00001 2.06110 R5 2.60464 0.00001 -0.00001 0.00002 0.00001 2.60465 R6 2.29865 -0.00000 0.00001 -0.00001 -0.00000 2.29865 R7 2.64815 0.00001 0.00002 -0.00001 0.00001 2.64816 R8 1.90774 -0.00000 -0.00001 0.00001 -0.00000 1.90773 R9 2.64907 0.00001 0.00000 0.00000 0.00001 2.64907 R10 2.65269 0.00002 0.00003 -0.00000 0.00003 2.65272 R11 2.62256 0.00000 -0.00001 0.00001 0.00000 2.62256 R12 2.03755 -0.00000 0.00000 -0.00000 -0.00000 2.03754 R13 2.62546 -0.00000 0.00001 -0.00001 -0.00001 2.62545 R14 2.04685 -0.00000 -0.00000 0.00000 -0.00000 2.04685 R15 2.62600 -0.00000 -0.00001 0.00001 -0.00000 2.62599 R16 2.04591 -0.00000 -0.00000 -0.00000 -0.00000 2.04591 R17 2.61619 -0.00000 0.00001 -0.00001 0.00000 2.61619 R18 2.04387 0.00000 0.00000 0.00000 0.00000 2.04387 R19 3.64527 0.00000 0.00003 -0.00001 0.00001 3.64528 A1 1.89275 0.00000 -0.00003 0.00005 0.00002 1.89277 A2 1.89272 0.00001 -0.00006 0.00008 0.00002 1.89274 A3 1.99074 -0.00000 0.00011 -0.00009 0.00001 1.99075 A4 1.87619 0.00000 -0.00010 0.00012 0.00002 1.87620 A5 1.90426 -0.00000 -0.00002 -0.00004 -0.00006 1.90420 A6 1.90390 -0.00001 0.00009 -0.00010 -0.00001 1.90389 A7 1.99597 -0.00001 0.00007 -0.00005 0.00002 1.99599 A8 2.12031 -0.00001 -0.00006 0.00002 -0.00004 2.12027 A9 2.16691 0.00002 -0.00001 0.00003 0.00002 2.16693 A10 2.25519 0.00002 -0.00007 0.00008 0.00002 2.25520 A11 2.02982 -0.00001 0.00004 -0.00005 -0.00001 2.02980 A12 1.99818 -0.00001 0.00003 -0.00003 -0.00001 1.99818 A13 2.14910 0.00000 -0.00008 0.00006 -0.00002 2.14909 A14 2.08286 0.00001 0.00008 -0.00005 0.00003 2.08289 A15 2.05122 -0.00001 -0.00000 -0.00001 -0.00001 2.05121 A16 2.10346 0.00000 0.00001 -0.00000 0.00001 2.10347 A17 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 A18 2.11392 -0.00000 -0.00001 0.00001 -0.00000 2.11392 A19 2.11168 0.00000 -0.00000 0.00001 0.00000 2.11168 A20 2.07542 -0.00000 0.00001 -0.00001 -0.00000 2.07542 A21 2.09609 -0.00000 -0.00001 0.00000 -0.00000 2.09608 A22 2.08301 0.00000 0.00001 -0.00001 -0.00000 2.08301 A23 2.10986 0.00000 -0.00001 0.00001 0.00000 2.10986 A24 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A25 2.08858 0.00000 0.00000 0.00000 0.00001 2.08859 A26 2.10606 -0.00000 -0.00000 -0.00000 -0.00001 2.10605 A27 2.08855 -0.00000 -0.00000 0.00000 -0.00000 2.08854 A28 2.12842 -0.00000 -0.00001 0.00001 -0.00000 2.12841 A29 2.09785 0.00001 0.00005 -0.00003 0.00003 2.09788 A30 2.05692 -0.00001 -0.00004 0.00002 -0.00003 2.05690 D1 2.13348 -0.00000 -0.00154 -0.00011 -0.00164 2.13184 D2 -1.00862 -0.00000 -0.00139 -0.00011 -0.00151 -1.01013 D3 -2.11733 0.00000 -0.00170 0.00010 -0.00160 -2.11893 D4 1.02375 0.00000 -0.00156 0.00010 -0.00146 1.02229 D5 0.00784 -0.00000 -0.00155 -0.00004 -0.00159 0.00625 D6 -3.13427 -0.00000 -0.00141 -0.00004 -0.00146 -3.13572 D7 3.13995 0.00000 -0.00019 0.00042 0.00023 3.14019 D8 -0.00077 0.00000 0.00036 0.00011 0.00048 -0.00029 D9 -0.00111 0.00000 -0.00033 0.00043 0.00009 -0.00102 D10 3.14135 0.00000 0.00022 0.00012 0.00034 -3.14150 D11 0.00160 -0.00000 0.00001 -0.00025 -0.00023 0.00136 D12 -3.14002 -0.00001 -0.00005 -0.00023 -0.00028 -3.14030 D13 -3.14086 -0.00000 -0.00053 0.00006 -0.00047 -3.14133 D14 0.00071 -0.00000 -0.00059 0.00007 -0.00052 0.00019 D15 -3.14150 -0.00000 0.00000 -0.00008 -0.00007 -3.14157 D16 0.00006 -0.00000 0.00002 -0.00009 -0.00007 -0.00001 D17 0.00012 -0.00000 0.00006 -0.00009 -0.00003 0.00009 D18 -3.14151 -0.00000 0.00008 -0.00010 -0.00002 -3.14153 D19 3.14151 0.00000 0.00001 0.00006 0.00007 3.14159 D20 -0.00013 0.00000 0.00001 0.00010 0.00011 -0.00002 D21 -0.00010 0.00000 -0.00005 0.00008 0.00003 -0.00008 D22 3.14144 0.00000 -0.00005 0.00011 0.00006 3.14150 D23 -0.00006 0.00000 -0.00002 0.00003 0.00001 -0.00005 D24 3.14157 -0.00000 -0.00003 0.00003 -0.00000 3.14157 D25 3.14157 0.00000 -0.00004 0.00004 0.00000 3.14157 D26 0.00002 0.00000 -0.00005 0.00004 -0.00001 0.00001 D27 -0.00002 -0.00000 -0.00004 0.00005 0.00001 -0.00001 D28 3.14156 0.00000 -0.00001 0.00003 0.00002 3.14159 D29 3.14153 0.00000 -0.00003 0.00005 0.00002 3.14155 D30 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D31 0.00004 0.00000 0.00006 -0.00007 -0.00001 0.00003 D32 -3.14154 -0.00000 0.00004 -0.00006 -0.00002 -3.14156 D33 -3.14154 -0.00000 0.00002 -0.00005 -0.00002 -3.14157 D34 0.00007 -0.00000 0.00001 -0.00005 -0.00003 0.00003 D35 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00002 D36 -3.14152 -0.00000 -0.00001 -0.00003 -0.00004 -3.14156 D37 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D38 0.00006 -0.00000 0.00000 -0.00004 -0.00003 0.00003 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002779 0.001800 NO RMS Displacement 0.000618 0.001200 YES Predicted change in Energy=-1.152652D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001626 0.016445 -0.003802 2 6 0 0.021270 0.065775 1.512506 3 7 0 1.283311 0.013024 2.064081 4 6 0 1.662426 0.038207 3.412935 5 6 0 0.741486 0.125579 4.466195 6 6 0 1.177371 0.146549 5.783601 7 6 0 2.530852 0.081734 6.090393 8 6 0 3.459306 -0.005342 5.060139 9 6 0 3.024603 -0.026248 3.745892 10 35 0 4.358145 -0.148237 2.357432 11 1 0 4.518140 -0.056955 5.274619 12 1 0 2.869026 0.098225 7.118738 13 1 0 0.443233 0.214635 6.577081 14 1 0 -0.308386 0.175750 4.225752 15 1 0 2.053091 -0.052341 1.414222 16 8 0 -1.004699 0.145669 2.161056 17 1 0 -0.605815 -0.837880 -0.312317 18 1 0 -0.495513 0.917244 -0.371074 19 1 0 0.985520 -0.060722 -0.461174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517283 0.000000 3 N 2.434586 1.378320 0.000000 4 C 3.800478 2.511132 1.401346 0.000000 5 C 4.532659 3.040817 2.465035 1.401828 0.000000 6 C 5.907706 4.425533 3.723423 2.422204 1.387801 7 C 6.599766 5.220662 4.215717 2.815109 2.416976 8 C 6.133679 4.940734 3.702925 2.438022 2.785041 9 C 4.818723 3.743861 2.421184 1.403760 2.398856 10 Br 4.960861 4.423594 3.093002 2.900990 4.195483 11 H 6.949489 5.864333 4.558133 3.410282 3.866521 12 H 7.679707 6.288132 5.298237 3.897751 3.400464 13 H 6.598878 5.084303 4.594949 3.395494 2.133712 14 H 4.243655 2.735411 2.689387 2.136280 1.078222 15 H 2.497475 2.037623 1.009529 2.038546 3.326635 16 O 2.389449 1.216394 2.293903 2.948272 2.891925 17 H 1.090915 2.130682 3.152792 4.448589 5.057435 18 H 1.090987 2.130713 3.148302 4.443887 5.055301 19 H 1.090688 2.200271 2.543821 3.934045 4.936925 6 7 8 9 10 6 C 0.000000 7 C 1.389329 0.000000 8 C 2.398686 1.389616 0.000000 9 C 2.755790 2.398360 1.384430 0.000000 10 Br 4.684320 4.162557 2.851833 1.928999 0.000000 11 H 3.385441 2.152681 1.081571 2.137429 2.922998 12 H 2.155603 1.082648 2.144059 3.378726 4.994823 13 H 1.083146 2.147716 3.383224 3.838897 5.767465 14 H 2.152956 3.398088 3.863224 3.373409 5.037072 15 H 4.460707 4.702425 3.907986 2.526104 2.492411 16 O 4.228978 5.286199 5.324925 4.333191 5.374480 17 H 6.427213 7.188815 6.788343 5.505247 5.678385 18 H 6.424370 7.183837 6.781580 5.498255 5.669037 19 H 6.251158 6.732858 6.050419 4.675303 4.396225 11 12 13 14 15 11 H 0.000000 12 H 2.478797 0.000000 13 H 4.286612 2.488256 0.000000 14 H 4.944657 4.297828 2.468844 0.000000 15 H 4.580301 5.764540 5.414613 3.678763 0.000000 16 O 6.343271 6.291789 4.647853 2.179157 3.153894 17 H 7.620933 8.256597 7.047843 4.659397 3.266158 18 H 7.613123 8.251557 7.046400 4.660004 3.259258 19 H 6.736375 7.812037 7.064484 4.867996 2.157982 16 17 18 19 16 O 0.000000 17 H 2.691477 0.000000 18 H 2.695604 1.759567 0.000000 19 H 3.298433 1.777211 1.777075 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 3.447793 -1.489458 0.000781 2 6 0 2.675973 -0.183151 -0.000199 3 7 0 1.305753 -0.332361 -0.001027 4 6 0 0.307469 0.651103 -0.000507 5 6 0 0.585461 2.025090 -0.000559 6 6 0 -0.446558 2.952953 -0.000002 7 6 0 -1.774812 2.545552 0.000555 8 6 0 -2.070743 1.187812 0.000540 9 6 0 -1.041317 0.262108 0.000007 10 35 0 -1.511635 -1.608677 -0.000043 11 1 0 -3.097186 0.846917 0.000936 12 1 0 -2.578590 3.270858 0.000996 13 1 0 -0.202075 4.008147 -0.000036 14 1 0 1.616989 2.338957 -0.001011 15 1 0 0.959075 -1.280498 -0.001162 16 8 0 3.245929 0.891448 0.000159 17 1 0 4.098012 -1.506903 -0.875008 18 1 0 4.087132 -1.512001 0.884518 19 1 0 2.816585 -2.378917 -0.005517 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9439101 0.6461522 0.3844865 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 835.9409291975 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.06D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163645/Gau-439199.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000004 -0.000006 0.000022 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) = -3013.94125274 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015067 -0.000002478 -0.000001709 2 6 -0.000006315 -0.000007804 0.000002826 3 7 0.000004493 0.000007473 0.000001986 4 6 -0.000004590 -0.000004250 -0.000004994 5 6 -0.000001898 0.000001471 0.000001873 6 6 0.000003534 -0.000001682 0.000002024 7 6 -0.000004178 0.000002049 0.000002005 8 6 -0.000000926 -0.000001784 -0.000003236 9 6 0.000004103 -0.000000822 0.000003985 10 35 0.000000567 0.000000521 0.000000199 11 1 -0.000000438 0.000000340 0.000001119 12 1 -0.000000528 -0.000000723 0.000000193 13 1 -0.000001178 0.000000274 -0.000000428 14 1 0.000002044 0.000001555 0.000000406 15 1 0.000001230 0.000001202 -0.000001654 16 8 -0.000000490 0.000002428 -0.000003679 17 1 0.000007587 0.000001082 0.000001527 18 1 0.000007250 -0.000000297 -0.000002360 19 1 0.000004800 0.000001444 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015067 RMS 0.000003681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012265 RMS 0.000003210 Search for a local minimum. Step number 16 out of a maximum of 97 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 9 10 11 12 13 14 15 16 DE= -1.59D-08 DEPred=-1.15D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 3.93D-03 DXMaxT set to 9.32D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00009 0.00387 0.00949 0.01458 0.01968 Eigenvalues --- 0.02096 0.02154 0.02175 0.02220 0.02229 Eigenvalues --- 0.02241 0.02257 0.02264 0.04462 0.07113 Eigenvalues --- 0.07691 0.15896 0.15997 0.16001 0.16003 Eigenvalues --- 0.16010 0.16042 0.16506 0.16916 0.16994 Eigenvalues --- 0.22002 0.22514 0.23169 0.24486 0.24990 Eigenvalues --- 0.26279 0.28054 0.30259 0.30626 0.31853 Eigenvalues --- 0.34424 0.35610 0.35671 0.35798 0.36070 Eigenvalues --- 0.41395 0.43307 0.44673 0.45980 0.46410 Eigenvalues --- 0.47375 0.47771 0.48149 0.51112 0.65737 Eigenvalues --- 0.98366 Eigenvalue 1 is 9.13D-05 Eigenvector: D3 D1 D5 D4 D2 1 0.42649 0.42048 0.41179 0.39973 0.39372 D6 D8 D11 D7 D12 1 0.38503 -0.05775 -0.03627 -0.03548 -0.03189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.32483750D-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. 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: 2.30409 -1.30409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00085750 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86725 0.00000 0.00000 0.00001 0.00001 2.86726 R2 2.06153 -0.00001 0.00001 -0.00001 -0.00000 2.06153 R3 2.06167 -0.00000 -0.00002 -0.00000 -0.00002 2.06165 R4 2.06110 0.00000 0.00001 0.00000 0.00002 2.06112 R5 2.60465 0.00001 0.00001 -0.00000 0.00001 2.60465 R6 2.29865 -0.00000 -0.00000 -0.00000 -0.00000 2.29865 R7 2.64816 0.00000 0.00001 -0.00002 -0.00001 2.64816 R8 1.90773 0.00000 -0.00000 0.00001 0.00000 1.90773 R9 2.64907 0.00000 0.00001 -0.00001 0.00000 2.64907 R10 2.65272 0.00000 0.00004 -0.00003 0.00001 2.65273 R11 2.62256 0.00000 0.00000 0.00000 0.00001 2.62257 R12 2.03754 -0.00000 -0.00001 0.00000 -0.00000 2.03754 R13 2.62545 -0.00000 -0.00001 -0.00000 -0.00001 2.62544 R14 2.04685 0.00000 -0.00000 0.00000 0.00000 2.04685 R15 2.62599 0.00000 -0.00000 0.00001 0.00000 2.62600 R16 2.04591 -0.00000 -0.00000 -0.00000 -0.00000 2.04591 R17 2.61619 -0.00000 0.00000 -0.00001 -0.00001 2.61619 R18 2.04387 0.00000 0.00000 -0.00000 0.00000 2.04387 R19 3.64528 0.00000 0.00002 -0.00002 0.00000 3.64528 A1 1.89277 0.00000 0.00003 0.00000 0.00003 1.89280 A2 1.89274 0.00001 0.00003 -0.00001 0.00002 1.89276 A3 1.99075 -0.00000 0.00002 -0.00001 0.00001 1.99076 A4 1.87620 0.00000 0.00002 0.00001 0.00003 1.87624 A5 1.90420 0.00000 -0.00008 0.00002 -0.00006 1.90414 A6 1.90389 -0.00000 -0.00001 -0.00001 -0.00003 1.90387 A7 1.99599 -0.00001 0.00003 -0.00003 -0.00000 1.99599 A8 2.12027 0.00000 -0.00005 0.00003 -0.00002 2.12025 A9 2.16693 0.00001 0.00003 -0.00001 0.00002 2.16695 A10 2.25520 0.00001 0.00002 0.00000 0.00002 2.25523 A11 2.02980 -0.00001 -0.00001 -0.00001 -0.00002 2.02979 A12 1.99818 -0.00001 -0.00001 0.00000 -0.00000 1.99817 A13 2.14909 0.00001 -0.00002 0.00003 0.00001 2.14910 A14 2.08289 -0.00001 0.00004 -0.00004 -0.00001 2.08288 A15 2.05121 -0.00000 -0.00002 0.00001 -0.00001 2.05120 A16 2.10347 0.00000 0.00001 -0.00000 0.00000 2.10347 A17 2.06580 0.00000 -0.00000 0.00000 -0.00000 2.06580 A18 2.11392 -0.00000 -0.00000 0.00000 -0.00000 2.11392 A19 2.11168 0.00000 0.00000 -0.00000 0.00000 2.11168 A20 2.07542 -0.00000 -0.00000 -0.00000 -0.00000 2.07542 A21 2.09608 -0.00000 -0.00000 0.00001 0.00000 2.09609 A22 2.08301 -0.00000 -0.00000 -0.00000 -0.00000 2.08301 A23 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A24 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A25 2.08859 0.00000 0.00001 -0.00000 0.00000 2.08860 A26 2.10605 -0.00000 -0.00001 0.00000 -0.00000 2.10605 A27 2.08854 -0.00000 -0.00000 0.00000 0.00000 2.08855 A28 2.12841 0.00000 -0.00000 0.00000 -0.00000 2.12841 A29 2.09788 -0.00000 0.00004 -0.00004 0.00000 2.09788 A30 2.05690 -0.00000 -0.00003 0.00003 -0.00000 2.05690 D1 2.13184 -0.00000 -0.00214 -0.00001 -0.00215 2.12969 D2 -1.01013 -0.00000 -0.00196 -0.00008 -0.00204 -1.01217 D3 -2.11893 0.00000 -0.00209 0.00000 -0.00209 -2.12102 D4 1.02229 0.00000 -0.00191 -0.00007 -0.00198 1.02031 D5 0.00625 -0.00000 -0.00208 -0.00003 -0.00210 0.00414 D6 -3.13572 -0.00000 -0.00190 -0.00010 -0.00199 -3.13772 D7 3.14019 0.00000 0.00030 0.00015 0.00046 3.14064 D8 -0.00029 0.00000 0.00062 -0.00035 0.00027 -0.00002 D9 -0.00102 0.00000 0.00012 0.00022 0.00034 -0.00068 D10 -3.14150 0.00000 0.00044 -0.00028 0.00016 -3.14134 D11 0.00136 -0.00000 -0.00030 -0.00024 -0.00054 0.00082 D12 -3.14030 -0.00000 -0.00037 -0.00019 -0.00056 -3.14086 D13 -3.14133 -0.00000 -0.00062 0.00025 -0.00036 3.14149 D14 0.00019 -0.00000 -0.00068 0.00030 -0.00038 -0.00019 D15 -3.14157 -0.00000 -0.00010 0.00002 -0.00008 3.14154 D16 -0.00001 -0.00000 -0.00009 0.00002 -0.00006 -0.00007 D17 0.00009 -0.00000 -0.00004 -0.00003 -0.00006 0.00003 D18 -3.14153 -0.00000 -0.00003 -0.00003 -0.00005 -3.14158 D19 3.14159 0.00000 0.00010 -0.00003 0.00007 -3.14153 D20 -0.00002 0.00000 0.00014 -0.00004 0.00010 0.00008 D21 -0.00008 0.00000 0.00004 0.00002 0.00006 -0.00002 D22 3.14150 0.00000 0.00008 0.00000 0.00009 3.14159 D23 -0.00005 0.00000 0.00001 0.00002 0.00003 -0.00002 D24 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14158 D25 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D26 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 D27 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00001 D28 3.14159 0.00000 0.00003 -0.00000 0.00003 -3.14158 D29 3.14155 0.00000 0.00003 0.00001 0.00003 3.14158 D30 -0.00004 0.00000 0.00004 -0.00000 0.00004 0.00000 D31 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D32 -3.14156 -0.00000 -0.00003 -0.00001 -0.00004 3.14159 D33 -3.14157 -0.00000 -0.00003 -0.00000 -0.00003 3.14159 D34 0.00003 -0.00000 -0.00004 0.00000 -0.00004 -0.00001 D35 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 D36 -3.14156 -0.00000 -0.00006 0.00001 -0.00004 3.14158 D37 -3.14158 -0.00000 0.00000 -0.00001 -0.00000 -3.14158 D38 0.00003 0.00000 -0.00004 0.00001 -0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003678 0.001800 NO RMS Displacement 0.000858 0.001200 YES Predicted change in Energy=-6.724210D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001628 0.016312 -0.003808 2 6 0 0.021259 0.065992 1.512494 3 7 0 1.283306 0.013436 2.064085 4 6 0 1.662418 0.038454 3.412940 5 6 0 0.741507 0.126048 4.466208 6 6 0 1.177397 0.146748 5.783620 7 6 0 2.530852 0.081472 6.090410 8 6 0 3.459283 -0.005778 5.060146 9 6 0 3.024582 -0.026422 3.745898 10 35 0 4.358100 -0.148595 2.357430 11 1 0 4.518101 -0.057716 5.274627 12 1 0 2.869031 0.097729 7.118757 13 1 0 0.443275 0.215006 6.577101 14 1 0 -0.308346 0.176594 4.225768 15 1 0 2.053092 -0.051791 1.414220 16 8 0 -1.004735 0.145868 2.161005 17 1 0 -0.603949 -0.839395 -0.312143 18 1 0 -0.497460 0.915965 -0.371239 19 1 0 0.985655 -0.058818 -0.461242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517288 0.000000 3 N 2.434593 1.378324 0.000000 4 C 3.800488 2.511146 1.401343 0.000000 5 C 4.532697 3.040854 2.465041 1.401829 0.000000 6 C 5.907743 4.425572 3.723430 2.422209 1.387804 7 C 6.599787 5.220690 4.215720 2.815115 2.416976 8 C 6.133679 4.940748 3.702921 2.438025 2.785039 9 C 4.818721 3.743873 2.421183 1.403766 2.398859 10 Br 4.960833 4.423590 3.093002 2.900998 4.195488 11 H 6.949483 5.864345 4.558130 3.410286 3.866519 12 H 7.679729 6.288163 5.298239 3.897756 3.400466 13 H 6.598923 5.084343 4.594954 3.395496 2.133712 14 H 4.243711 2.735458 2.689396 2.136278 1.078220 15 H 2.497462 2.037615 1.009529 2.038542 3.326637 16 O 2.389440 1.216392 2.293918 2.948319 2.892009 17 H 1.090915 2.130707 3.152064 4.447840 5.057171 18 H 1.090977 2.130721 3.149045 4.444672 5.055680 19 H 1.090696 2.200289 2.543834 3.934051 4.936958 6 7 8 9 10 6 C 0.000000 7 C 1.389325 0.000000 8 C 2.398684 1.389619 0.000000 9 C 2.755792 2.398363 1.384427 0.000000 10 Br 4.684323 4.162560 2.851831 1.929000 0.000000 11 H 3.385437 2.152680 1.081571 2.137426 2.922996 12 H 2.155602 1.082648 2.144059 3.378725 4.994821 13 H 1.083147 2.147715 3.383224 3.838899 5.767468 14 H 2.152957 3.398085 3.863221 3.373411 5.037078 15 H 4.460708 4.702421 3.907974 2.526096 2.492403 16 O 4.229070 5.286278 5.324985 4.333239 5.374503 17 H 6.426818 7.188021 6.787213 5.504077 5.676773 18 H 6.424883 7.184703 6.782725 5.499426 5.670571 19 H 6.251186 6.732864 6.050403 4.675287 4.396175 11 12 13 14 15 11 H 0.000000 12 H 2.478792 0.000000 13 H 4.286610 2.488260 0.000000 14 H 4.944654 4.297828 2.468841 0.000000 15 H 4.580289 5.764534 5.414613 3.678771 0.000000 16 O 6.343328 6.291874 4.647948 2.179254 3.153896 17 H 7.619608 8.255789 7.047704 4.659641 3.265045 18 H 7.614441 8.252442 7.046684 4.659926 3.260326 19 H 6.736348 7.812041 7.064519 4.868051 2.157969 16 17 18 19 16 O 0.000000 17 H 2.692180 0.000000 18 H 2.694928 1.759580 0.000000 19 H 3.298443 1.777180 1.777057 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 3.447811 -1.489400 0.000502 2 6 0 2.675984 -0.183090 -0.000170 3 7 0 1.305762 -0.332307 -0.000648 4 6 0 0.307454 0.651128 -0.000280 5 6 0 0.585394 2.025127 -0.000264 6 6 0 -0.446660 2.952955 0.000044 7 6 0 -1.774897 2.545511 0.000314 8 6 0 -2.070779 1.187758 0.000282 9 6 0 -1.041326 0.262089 -0.000012 10 35 0 -1.511587 -1.608712 -0.000024 11 1 0 -3.097212 0.846831 0.000490 12 1 0 -2.578702 3.270786 0.000538 13 1 0 -0.202209 4.008157 0.000059 14 1 0 1.616910 2.339030 -0.000478 15 1 0 0.959106 -1.280452 -0.000520 16 8 0 3.245958 0.891498 0.000011 17 1 0 4.096186 -1.507760 -0.876635 18 1 0 4.088970 -1.511089 0.882927 19 1 0 2.816598 -2.378879 -0.003606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9439016 0.6461515 0.3844848 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 835.9394529948 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.06D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163645/Gau-439199.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000005 -0.000008 -0.000012 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) = -3013.94125275 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000632 0.000009456 -0.000005416 2 6 -0.000007143 -0.000001290 -0.000002261 3 7 0.000001741 0.000010795 -0.000001286 4 6 -0.000001033 -0.000005749 -0.000001280 5 6 -0.000000075 0.000001034 -0.000000094 6 6 -0.000000049 -0.000000279 0.000000108 7 6 -0.000001391 -0.000000003 0.000000932 8 6 -0.000000177 0.000000256 -0.000000635 9 6 -0.000000041 0.000000620 0.000001716 10 35 0.000000078 -0.000000382 0.000000469 11 1 -0.000000603 -0.000000052 0.000000929 12 1 -0.000000790 0.000000304 0.000000296 13 1 -0.000000934 0.000000010 -0.000000335 14 1 -0.000000010 -0.000000239 -0.000000141 15 1 0.000001095 -0.000003771 -0.000000968 16 8 0.000002275 -0.000001437 0.000002124 17 1 0.000001843 -0.000003936 0.000000410 18 1 0.000002253 -0.000002613 0.000001018 19 1 0.000002330 -0.000002726 0.000004416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010795 RMS 0.000002771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010394 RMS 0.000002030 Search for a local minimum. Step number 17 out of a maximum of 97 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 9 10 11 12 13 14 15 16 17 DE= -7.24D-09 DEPred=-6.72D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.18D-03 DXMaxT set to 9.32D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00008 0.00329 0.00920 0.01449 0.01971 Eigenvalues --- 0.02107 0.02155 0.02176 0.02220 0.02232 Eigenvalues --- 0.02241 0.02258 0.02264 0.04477 0.06658 Eigenvalues --- 0.07875 0.15862 0.15996 0.16001 0.16004 Eigenvalues --- 0.16011 0.16023 0.16519 0.16983 0.17106 Eigenvalues --- 0.22002 0.22503 0.22985 0.24466 0.24988 Eigenvalues --- 0.25704 0.28790 0.30224 0.30660 0.31857 Eigenvalues --- 0.35539 0.35618 0.35671 0.35806 0.36054 Eigenvalues --- 0.41166 0.43560 0.44581 0.45942 0.46417 Eigenvalues --- 0.47407 0.47988 0.48410 0.51842 0.64488 Eigenvalues --- 0.98322 Eigenvalue 1 is 7.94D-05 Eigenvector: D3 D1 D5 D4 D2 1 0.42517 0.42133 0.41224 0.39921 0.39537 D6 D8 D7 D10 D11 1 0.38628 -0.05277 -0.04358 -0.02602 -0.01947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.54117827D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.76509 -0.76509 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00063550 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86726 -0.00000 0.00001 -0.00000 0.00001 2.86727 R2 2.06153 0.00000 -0.00000 0.00001 0.00001 2.06154 R3 2.06165 -0.00000 -0.00002 -0.00000 -0.00002 2.06163 R4 2.06112 -0.00000 0.00001 -0.00001 0.00001 2.06112 R5 2.60465 0.00000 0.00001 0.00000 0.00001 2.60466 R6 2.29865 -0.00000 -0.00000 -0.00000 -0.00000 2.29865 R7 2.64816 -0.00000 -0.00000 0.00000 -0.00000 2.64815 R8 1.90773 0.00000 0.00000 0.00000 0.00000 1.90773 R9 2.64907 0.00000 0.00000 -0.00000 0.00000 2.64907 R10 2.65273 0.00000 0.00001 -0.00000 0.00001 2.65274 R11 2.62257 0.00000 0.00000 -0.00000 0.00000 2.62257 R12 2.03754 -0.00000 -0.00000 -0.00000 -0.00000 2.03754 R13 2.62544 -0.00000 -0.00001 0.00000 -0.00000 2.62544 R14 2.04685 -0.00000 0.00000 -0.00000 0.00000 2.04685 R15 2.62600 0.00000 0.00000 -0.00000 0.00000 2.62600 R16 2.04591 0.00000 -0.00000 0.00000 -0.00000 2.04591 R17 2.61619 -0.00000 -0.00000 0.00000 -0.00000 2.61618 R18 2.04387 -0.00000 0.00000 -0.00000 0.00000 2.04387 R19 3.64528 0.00000 0.00000 0.00000 0.00000 3.64528 A1 1.89280 -0.00000 0.00002 -0.00001 0.00001 1.89281 A2 1.89276 0.00000 0.00001 0.00000 0.00001 1.89277 A3 1.99076 -0.00001 0.00001 -0.00003 -0.00002 1.99074 A4 1.87624 0.00000 0.00003 -0.00000 0.00003 1.87626 A5 1.90414 0.00000 -0.00004 0.00000 -0.00004 1.90410 A6 1.90387 0.00000 -0.00002 0.00004 0.00002 1.90388 A7 1.99599 -0.00001 -0.00000 -0.00002 -0.00002 1.99597 A8 2.12025 0.00001 -0.00002 0.00002 0.00001 2.12026 A9 2.16695 0.00000 0.00002 -0.00000 0.00001 2.16696 A10 2.25523 0.00000 0.00002 0.00000 0.00002 2.25524 A11 2.02979 -0.00000 -0.00001 0.00000 -0.00001 2.02977 A12 1.99817 -0.00000 -0.00000 -0.00000 -0.00000 1.99817 A13 2.14910 0.00000 0.00001 -0.00000 0.00001 2.14911 A14 2.08288 -0.00000 -0.00000 0.00000 -0.00000 2.08288 A15 2.05120 -0.00000 -0.00000 -0.00000 -0.00001 2.05120 A16 2.10347 0.00000 0.00000 0.00000 0.00000 2.10347 A17 2.06580 0.00000 -0.00000 0.00000 -0.00000 2.06580 A18 2.11392 -0.00000 -0.00000 -0.00000 -0.00000 2.11391 A19 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A20 2.07542 -0.00000 -0.00000 -0.00000 -0.00000 2.07541 A21 2.09609 0.00000 0.00000 -0.00000 0.00000 2.09609 A22 2.08301 -0.00000 -0.00000 -0.00000 -0.00000 2.08300 A23 2.10986 0.00000 0.00000 0.00000 0.00000 2.10987 A24 2.09032 -0.00000 -0.00000 0.00000 -0.00000 2.09031 A25 2.08860 -0.00000 0.00000 -0.00000 0.00000 2.08860 A26 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10604 A27 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A28 2.12841 0.00000 -0.00000 0.00000 0.00000 2.12841 A29 2.09788 -0.00000 0.00000 -0.00000 0.00000 2.09788 A30 2.05690 0.00000 -0.00000 -0.00000 -0.00000 2.05689 D1 2.12969 -0.00000 -0.00165 -0.00004 -0.00169 2.12800 D2 -1.01217 -0.00000 -0.00156 -0.00004 -0.00160 -1.01378 D3 -2.12102 -0.00000 -0.00160 -0.00005 -0.00164 -2.12266 D4 1.02031 0.00000 -0.00151 -0.00004 -0.00156 1.01875 D5 0.00414 0.00000 -0.00161 -0.00002 -0.00163 0.00252 D6 -3.13772 0.00000 -0.00153 -0.00002 -0.00154 -3.13926 D7 3.14064 0.00000 0.00035 0.00003 0.00038 3.14102 D8 -0.00002 -0.00000 0.00021 -0.00015 0.00005 0.00004 D9 -0.00068 0.00000 0.00026 0.00003 0.00030 -0.00038 D10 -3.14134 -0.00000 0.00012 -0.00016 -0.00003 -3.14137 D11 0.00082 -0.00000 -0.00042 0.00006 -0.00036 0.00046 D12 -3.14086 -0.00000 -0.00043 0.00009 -0.00034 -3.14120 D13 3.14149 0.00000 -0.00028 0.00024 -0.00004 3.14146 D14 -0.00019 0.00000 -0.00029 0.00027 -0.00002 -0.00020 D15 3.14154 0.00000 -0.00006 0.00004 -0.00002 3.14152 D16 -0.00007 0.00000 -0.00005 0.00004 -0.00001 -0.00009 D17 0.00003 -0.00000 -0.00005 0.00001 -0.00003 -0.00000 D18 -3.14158 -0.00000 -0.00004 0.00001 -0.00003 3.14157 D19 -3.14153 -0.00000 0.00005 -0.00004 0.00001 -3.14152 D20 0.00008 -0.00000 0.00008 -0.00006 0.00002 0.00009 D21 -0.00002 -0.00000 0.00004 -0.00001 0.00003 0.00001 D22 3.14159 -0.00000 0.00007 -0.00003 0.00003 -3.14156 D23 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 D24 3.14158 0.00000 0.00001 -0.00000 0.00001 3.14159 D25 3.14159 0.00000 0.00001 -0.00000 0.00001 -3.14159 D26 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D27 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 D28 -3.14158 -0.00000 0.00002 -0.00001 0.00001 -3.14157 D29 3.14158 -0.00000 0.00003 -0.00001 0.00002 -3.14159 D30 0.00000 -0.00000 0.00003 -0.00002 0.00001 0.00002 D31 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 D32 3.14159 0.00000 -0.00003 0.00001 -0.00001 3.14158 D33 3.14159 0.00000 -0.00002 0.00001 -0.00001 3.14157 D34 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00003 D35 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D36 3.14158 0.00000 -0.00003 0.00002 -0.00001 3.14157 D37 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D38 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002755 0.001800 NO RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-2.648846D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001620 0.016238 -0.003812 2 6 0 0.021241 0.066223 1.512484 3 7 0 1.283291 0.013754 2.064085 4 6 0 1.662406 0.038620 3.412941 5 6 0 0.741518 0.126352 4.466219 6 6 0 1.177415 0.146870 5.783632 7 6 0 2.530855 0.081291 6.090417 8 6 0 3.459267 -0.006070 5.060143 9 6 0 3.024562 -0.026539 3.745897 10 35 0 4.358060 -0.148861 2.357420 11 1 0 4.518075 -0.058229 5.274623 12 1 0 2.869041 0.097401 7.118764 13 1 0 0.443307 0.215232 6.577118 14 1 0 -0.308324 0.177142 4.225786 15 1 0 2.053070 -0.051567 1.414220 16 8 0 -1.004762 0.146160 2.160971 17 1 0 -0.602524 -0.840527 -0.311989 18 1 0 -0.498918 0.915007 -0.371394 19 1 0 0.985779 -0.057385 -0.461248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517292 0.000000 3 N 2.434584 1.378327 0.000000 4 C 3.800484 2.511159 1.401342 0.000000 5 C 4.532720 3.040882 2.465045 1.401829 0.000000 6 C 5.907766 4.425602 3.723435 2.422212 1.387806 7 C 6.599794 5.220714 4.215724 2.815120 2.416976 8 C 6.133667 4.940762 3.702922 2.438028 2.785039 9 C 4.818705 3.743885 2.421185 1.403772 2.398860 10 Br 4.960794 4.423593 3.093006 2.901004 4.195491 11 H 6.949464 5.864357 4.558131 3.410291 3.866519 12 H 7.679737 6.288188 5.298243 3.897762 3.400468 13 H 6.598954 5.084374 4.594957 3.395498 2.133711 14 H 4.243755 2.735494 2.689403 2.136278 1.078219 15 H 2.497431 2.037611 1.009530 2.038538 3.326638 16 O 2.389447 1.216391 2.293928 2.948351 2.892067 17 H 1.090920 2.130723 3.151479 4.447236 5.056933 18 H 1.090966 2.130727 3.149616 4.445285 5.056002 19 H 1.090699 2.200280 2.543792 3.934003 4.936938 6 7 8 9 10 6 C 0.000000 7 C 1.389322 0.000000 8 C 2.398682 1.389620 0.000000 9 C 2.755792 2.398363 1.384424 0.000000 10 Br 4.684323 4.162560 2.851829 1.929001 0.000000 11 H 3.385434 2.152679 1.081571 2.137426 2.922993 12 H 2.155602 1.082648 2.144059 3.378724 4.994818 13 H 1.083147 2.147714 3.383223 3.838898 5.767469 14 H 2.152957 3.398084 3.863219 3.373412 5.037083 15 H 4.460708 4.702419 3.907968 2.526092 2.492402 16 O 4.229134 5.286335 5.325028 4.333274 5.374521 17 H 6.426487 7.187392 6.786329 5.503159 5.675521 18 H 6.425300 7.185374 6.783598 5.500318 5.671725 19 H 6.251158 6.732815 6.050334 4.675217 4.396082 11 12 13 14 15 11 H 0.000000 12 H 2.478787 0.000000 13 H 4.286608 2.488263 0.000000 14 H 4.944652 4.297828 2.468838 0.000000 15 H 4.580284 5.764531 5.414613 3.678777 0.000000 16 O 6.343369 6.291934 4.648013 2.179323 3.153897 17 H 7.618579 8.255153 7.047566 4.659787 3.264113 18 H 7.615439 8.253126 7.046934 4.659918 3.261184 19 H 6.736270 7.811991 7.064502 4.868059 2.157898 16 17 18 19 16 O 0.000000 17 H 2.692745 0.000000 18 H 2.694416 1.759592 0.000000 19 H 3.298441 1.777159 1.777061 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 3.447805 -1.489374 0.000272 2 6 0 2.675999 -0.183048 -0.000121 3 7 0 1.305773 -0.332268 -0.000381 4 6 0 0.307447 0.651146 -0.000146 5 6 0 0.585350 2.025153 -0.000111 6 6 0 -0.446728 2.952957 0.000043 7 6 0 -1.774953 2.545483 0.000155 8 6 0 -2.070803 1.187721 0.000130 9 6 0 -1.041330 0.262077 -0.000016 10 35 0 -1.511553 -1.608735 -0.000007 11 1 0 -3.097229 0.846773 0.000231 12 1 0 -2.578778 3.270736 0.000252 13 1 0 -0.202300 4.008164 0.000069 14 1 0 1.616856 2.339083 -0.000192 15 1 0 0.959131 -1.280419 -0.000253 16 8 0 3.245982 0.891534 -0.000002 17 1 0 4.094762 -1.508412 -0.877903 18 1 0 4.090361 -1.510451 0.881682 19 1 0 2.816551 -2.378833 -0.002210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9438952 0.6461522 0.3844841 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 835.9385336774 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.06D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163645/Gau-439199.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000004 -0.000006 -0.000007 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) = -3013.94125275 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006954 0.000012536 -0.000004829 2 6 -0.000005273 0.000002125 -0.000004069 3 7 0.000000501 0.000008016 -0.000001649 4 6 0.000001552 -0.000004468 0.000001336 5 6 0.000001099 0.000000828 -0.000001348 6 6 -0.000002338 0.000000201 -0.000000859 7 6 0.000000249 -0.000000658 0.000000136 8 6 -0.000000060 0.000000850 0.000001193 9 6 -0.000002697 0.000000733 -0.000000588 10 35 -0.000000492 -0.000000628 0.000000588 11 1 -0.000000644 -0.000000216 0.000000642 12 1 -0.000001085 0.000000703 0.000000369 13 1 -0.000000817 -0.000000031 -0.000000232 14 1 -0.000001459 -0.000000959 -0.000000665 15 1 0.000001054 -0.000003774 -0.000000250 16 8 0.000003668 -0.000002752 0.000004183 17 1 -0.000000722 -0.000005111 -0.000000396 18 1 -0.000000314 -0.000003238 0.000002077 19 1 0.000000824 -0.000004156 0.000004361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012536 RMS 0.000003050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009085 RMS 0.000002002 Search for a local minimum. Step number 18 out of a maximum of 97 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 9 10 11 12 13 14 15 16 17 18 DE= -2.92D-09 DEPred=-2.65D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.01D-03 DXMaxT set to 9.32D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00006 0.00294 0.00788 0.01521 0.01973 Eigenvalues --- 0.02127 0.02163 0.02178 0.02220 0.02236 Eigenvalues --- 0.02243 0.02259 0.02265 0.04455 0.06280 Eigenvalues --- 0.08108 0.15534 0.15991 0.16001 0.16005 Eigenvalues --- 0.16008 0.16033 0.16149 0.16962 0.17031 Eigenvalues --- 0.22003 0.22481 0.22697 0.24112 0.24756 Eigenvalues --- 0.25187 0.28901 0.30216 0.30617 0.31873 Eigenvalues --- 0.34748 0.35611 0.35672 0.35801 0.36039 Eigenvalues --- 0.41563 0.44240 0.44550 0.45920 0.46420 Eigenvalues --- 0.47476 0.48060 0.48859 0.51373 0.76237 Eigenvalues --- 0.98660 Eigenvalue 1 is 6.23D-05 Eigenvector: D3 D1 D5 D4 D2 1 0.42480 0.42258 0.41149 0.39908 0.39685 D6 D7 D8 D9 D10 1 0.38577 -0.05249 -0.04265 -0.02598 -0.01614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.05341590D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.12840 -1.12840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00069095 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86727 -0.00000 0.00001 -0.00000 0.00000 2.86727 R2 2.06154 0.00000 0.00001 0.00001 0.00002 2.06156 R3 2.06163 -0.00000 -0.00002 -0.00000 -0.00003 2.06160 R4 2.06112 -0.00000 0.00001 -0.00001 -0.00000 2.06112 R5 2.60466 -0.00000 0.00001 -0.00000 0.00001 2.60467 R6 2.29865 -0.00000 -0.00000 0.00000 -0.00000 2.29864 R7 2.64815 -0.00000 -0.00000 0.00000 -0.00000 2.64815 R8 1.90773 0.00000 0.00000 0.00000 0.00000 1.90774 R9 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R10 2.65274 -0.00000 0.00001 -0.00001 0.00000 2.65275 R11 2.62257 -0.00000 0.00000 -0.00000 0.00000 2.62257 R12 2.03754 0.00000 -0.00000 0.00000 -0.00000 2.03754 R13 2.62544 0.00000 -0.00001 0.00000 -0.00000 2.62544 R14 2.04685 -0.00000 0.00000 -0.00000 0.00000 2.04685 R15 2.62600 0.00000 0.00000 -0.00000 0.00000 2.62600 R16 2.04591 -0.00000 -0.00000 0.00000 -0.00000 2.04591 R17 2.61618 0.00000 -0.00000 0.00000 -0.00000 2.61618 R18 2.04387 -0.00000 0.00000 -0.00000 -0.00000 2.04387 R19 3.64528 -0.00000 0.00000 -0.00000 0.00000 3.64528 A1 1.89281 -0.00000 0.00001 -0.00001 -0.00000 1.89281 A2 1.89277 0.00000 0.00002 -0.00001 0.00001 1.89278 A3 1.99074 -0.00001 -0.00002 0.00000 -0.00002 1.99071 A4 1.87626 0.00000 0.00003 -0.00002 0.00001 1.87628 A5 1.90410 0.00000 -0.00005 -0.00000 -0.00005 1.90405 A6 1.90388 0.00001 0.00002 0.00004 0.00005 1.90394 A7 1.99597 -0.00000 -0.00002 0.00000 -0.00002 1.99595 A8 2.12026 0.00001 0.00001 0.00001 0.00002 2.12028 A9 2.16696 -0.00000 0.00001 -0.00001 0.00000 2.16696 A10 2.25524 -0.00000 0.00002 -0.00001 0.00001 2.25525 A11 2.02977 0.00000 -0.00001 0.00001 -0.00000 2.02977 A12 1.99817 0.00000 -0.00000 0.00000 -0.00000 1.99817 A13 2.14911 -0.00000 0.00001 -0.00000 0.00001 2.14911 A14 2.08288 0.00000 -0.00000 -0.00000 -0.00000 2.08288 A15 2.05120 0.00000 -0.00001 0.00000 -0.00000 2.05120 A16 2.10347 -0.00000 0.00000 -0.00000 0.00000 2.10348 A17 2.06580 0.00000 -0.00000 0.00000 0.00000 2.06580 A18 2.11391 0.00000 -0.00000 0.00000 -0.00000 2.11391 A19 2.11168 -0.00000 0.00000 -0.00000 0.00000 2.11168 A20 2.07541 0.00000 -0.00000 0.00000 -0.00000 2.07541 A21 2.09609 0.00000 0.00000 -0.00000 0.00000 2.09609 A22 2.08300 -0.00000 -0.00000 0.00000 -0.00000 2.08300 A23 2.10987 -0.00000 0.00000 -0.00000 0.00000 2.10987 A24 2.09031 0.00000 -0.00000 0.00000 -0.00000 2.09031 A25 2.08860 -0.00000 0.00000 -0.00000 0.00000 2.08860 A26 2.10604 0.00000 -0.00000 0.00000 -0.00000 2.10604 A27 2.08855 0.00000 0.00000 -0.00000 0.00000 2.08855 A28 2.12841 -0.00000 0.00000 -0.00000 0.00000 2.12841 A29 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A30 2.05689 0.00000 -0.00000 0.00000 0.00000 2.05690 D1 2.12800 -0.00000 -0.00190 -0.00002 -0.00193 2.12607 D2 -1.01378 -0.00000 -0.00181 -0.00001 -0.00182 -1.01559 D3 -2.12266 -0.00000 -0.00185 -0.00005 -0.00191 -2.12456 D4 1.01875 -0.00000 -0.00176 -0.00004 -0.00180 1.01696 D5 0.00252 0.00000 -0.00183 -0.00001 -0.00184 0.00067 D6 -3.13926 0.00000 -0.00174 0.00001 -0.00173 -3.14099 D7 3.14102 0.00000 0.00043 -0.00004 0.00039 3.14141 D8 0.00004 -0.00000 0.00006 -0.00004 0.00002 0.00005 D9 -0.00038 -0.00000 0.00033 -0.00006 0.00028 -0.00010 D10 -3.14137 -0.00000 -0.00004 -0.00006 -0.00010 -3.14146 D11 0.00046 -0.00000 -0.00041 0.00011 -0.00029 0.00017 D12 -3.14120 -0.00000 -0.00038 0.00012 -0.00027 -3.14147 D13 3.14146 0.00000 -0.00004 0.00012 0.00008 3.14153 D14 -0.00020 0.00000 -0.00002 0.00012 0.00010 -0.00010 D15 3.14152 0.00000 -0.00002 0.00003 0.00001 3.14154 D16 -0.00009 0.00000 -0.00001 0.00003 0.00001 -0.00007 D17 -0.00000 0.00000 -0.00004 0.00002 -0.00001 -0.00002 D18 3.14157 0.00000 -0.00003 0.00002 -0.00001 3.14156 D19 -3.14152 -0.00000 0.00001 -0.00003 -0.00001 -3.14153 D20 0.00009 -0.00000 0.00002 -0.00004 -0.00002 0.00007 D21 0.00001 -0.00000 0.00003 -0.00002 0.00001 0.00002 D22 -3.14156 -0.00000 0.00004 -0.00004 0.00000 -3.14156 D23 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 D24 3.14159 -0.00000 0.00001 -0.00001 0.00000 -3.14159 D25 -3.14159 -0.00000 0.00001 -0.00001 0.00001 -3.14158 D26 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 D27 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 D28 -3.14157 -0.00000 0.00001 -0.00001 -0.00000 -3.14157 D29 -3.14159 -0.00000 0.00002 -0.00001 0.00000 -3.14158 D30 0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00002 D31 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D32 3.14158 0.00000 -0.00002 0.00002 0.00000 3.14158 D33 3.14157 0.00000 -0.00001 0.00002 0.00000 3.14158 D34 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00003 D35 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D36 3.14157 0.00000 -0.00001 0.00002 0.00000 3.14157 D37 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D38 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003086 0.001800 NO RMS Displacement 0.000691 0.001200 YES Predicted change in Energy=-1.875468D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001609 0.016199 -0.003812 2 6 0 0.021239 0.066516 1.512475 3 7 0 1.283291 0.014058 2.064079 4 6 0 1.662399 0.038762 3.412938 5 6 0 0.741528 0.126626 4.466219 6 6 0 1.177426 0.146988 5.783636 7 6 0 2.530852 0.081130 6.090420 8 6 0 3.459249 -0.006360 5.060142 9 6 0 3.024543 -0.026675 3.745895 10 35 0 4.358016 -0.149191 2.357412 11 1 0 4.518046 -0.058736 5.274623 12 1 0 2.869041 0.097121 7.118767 13 1 0 0.443329 0.215455 6.577121 14 1 0 -0.308304 0.177640 4.225789 15 1 0 2.053059 -0.051458 1.414220 16 8 0 -1.004758 0.146572 2.160953 17 1 0 -0.600961 -0.841736 -0.311796 18 1 0 -0.500551 0.913978 -0.371544 19 1 0 0.985905 -0.055779 -0.461261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517293 0.000000 3 N 2.434573 1.378330 0.000000 4 C 3.800476 2.511163 1.401340 0.000000 5 C 4.532728 3.040894 2.465047 1.401829 0.000000 6 C 5.907773 4.425614 3.723436 2.422213 1.387807 7 C 6.599790 5.220723 4.215723 2.815122 2.416976 8 C 6.133651 4.940766 3.702918 2.438029 2.785038 9 C 4.818686 3.743887 2.421182 1.403773 2.398859 10 Br 4.960753 4.423583 3.092997 2.901002 4.195489 11 H 6.949444 5.864360 4.558128 3.410292 3.866518 12 H 7.679734 6.288198 5.298243 3.897763 3.400469 13 H 6.598966 5.084387 4.594959 3.395498 2.133711 14 H 4.243777 2.735511 2.689409 2.136278 1.078219 15 H 2.497409 2.037612 1.009530 2.038536 3.326639 16 O 2.389459 1.216390 2.293930 2.948359 2.892087 17 H 1.090931 2.130732 3.150805 4.446541 5.056623 18 H 1.090952 2.130724 3.150272 4.445972 5.056347 19 H 1.090699 2.200265 2.543749 3.933955 4.936907 6 7 8 9 10 6 C 0.000000 7 C 1.389321 0.000000 8 C 2.398681 1.389621 0.000000 9 C 2.755791 2.398364 1.384423 0.000000 10 Br 4.684323 4.162562 2.851830 1.929002 0.000000 11 H 3.385433 2.152680 1.081571 2.137425 2.922996 12 H 2.155603 1.082648 2.144060 3.378723 4.994820 13 H 1.083147 2.147714 3.383224 3.838898 5.767469 14 H 2.152956 3.398083 3.863218 3.373412 5.037082 15 H 4.460707 4.702415 3.907960 2.526085 2.492387 16 O 4.229156 5.286353 5.325040 4.333281 5.374516 17 H 6.426082 7.186675 6.785343 5.502133 5.674130 18 H 6.425739 7.186099 6.784560 5.501311 5.673025 19 H 6.251122 6.732765 6.050270 4.675153 4.395996 11 12 13 14 15 11 H 0.000000 12 H 2.478786 0.000000 13 H 4.286608 2.488265 0.000000 14 H 4.944651 4.297828 2.468835 0.000000 15 H 4.580275 5.764526 5.414612 3.678782 0.000000 16 O 6.343379 6.291954 4.648036 2.179349 3.153898 17 H 7.617440 8.254432 7.047367 4.659877 3.263049 18 H 7.616540 8.253858 7.047184 4.659895 3.262199 19 H 6.736200 7.811940 7.064473 4.868049 2.157838 16 17 18 19 16 O 0.000000 17 H 2.693380 0.000000 18 H 2.693823 1.759598 0.000000 19 H 3.298438 1.777135 1.777084 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 3.447793 -1.489357 0.000043 2 6 0 2.676003 -0.183019 -0.000045 3 7 0 1.305775 -0.332246 -0.000137 4 6 0 0.307440 0.651157 -0.000039 5 6 0 0.585322 2.025168 -0.000014 6 6 0 -0.446770 2.952957 0.000016 7 6 0 -1.774988 2.545465 0.000023 8 6 0 -2.070818 1.187698 0.000014 9 6 0 -1.041332 0.262069 -0.000010 10 35 0 -1.511523 -1.608751 0.000009 11 1 0 -3.097239 0.846735 0.000035 12 1 0 -2.578825 3.270705 0.000028 13 1 0 -0.202355 4.008167 0.000033 14 1 0 1.616823 2.339115 -0.000008 15 1 0 0.959141 -1.280401 -0.000088 16 8 0 3.245981 0.891564 0.000043 17 1 0 4.093177 -1.509131 -0.879285 18 1 0 4.091911 -1.509730 0.880312 19 1 0 2.816504 -2.378794 -0.000649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9438909 0.6461568 0.3844849 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 835.9389178277 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.06D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163645/Gau-439199.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000004 -0.000007 -0.000005 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) = -3013.94125275 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007666 0.000010276 -0.000002651 2 6 -0.000001693 0.000003502 -0.000003941 3 7 -0.000001097 0.000003738 -0.000001676 4 6 0.000002527 -0.000002772 0.000002073 5 6 0.000001032 0.000000792 -0.000001640 6 6 -0.000003128 0.000000527 -0.000001342 7 6 0.000001216 -0.000001025 -0.000000423 8 6 -0.000000101 0.000001203 0.000002178 9 6 -0.000003208 0.000000211 -0.000001132 10 35 -0.000000093 -0.000000508 0.000000894 11 1 -0.000000612 -0.000000220 0.000000557 12 1 -0.000001211 0.000000697 0.000000434 13 1 -0.000000737 -0.000000026 -0.000000142 14 1 -0.000001811 -0.000001088 -0.000000892 15 1 0.000000721 -0.000002065 0.000000274 16 8 0.000003032 -0.000002625 0.000003811 17 1 -0.000001514 -0.000004463 -0.000001004 18 1 -0.000001171 -0.000002408 0.000001669 19 1 0.000000184 -0.000003746 0.000002954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010276 RMS 0.000002570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007235 RMS 0.000001935 Search for a local minimum. Step number 19 out of a maximum of 97 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 9 10 11 12 13 14 15 16 17 18 19 DE= -1.94D-09 DEPred=-1.88D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.55D-03 DXMaxT set to 9.32D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00006 0.00287 0.00734 0.01485 0.01975 Eigenvalues --- 0.02114 0.02166 0.02173 0.02220 0.02230 Eigenvalues --- 0.02242 0.02263 0.02265 0.04297 0.06026 Eigenvalues --- 0.07857 0.14820 0.15975 0.16000 0.16005 Eigenvalues --- 0.16008 0.16018 0.16057 0.16900 0.17009 Eigenvalues --- 0.22003 0.22502 0.22625 0.23811 0.24699 Eigenvalues --- 0.25180 0.28806 0.30215 0.30566 0.31887 Eigenvalues --- 0.33625 0.35610 0.35671 0.35799 0.36057 Eigenvalues --- 0.41696 0.44191 0.44662 0.45929 0.46421 Eigenvalues --- 0.47509 0.48083 0.48855 0.51010 0.77474 Eigenvalues --- 0.98812 Eigenvalue 1 is 6.06D-05 Eigenvector: D3 D1 D5 D4 D2 1 -0.42606 -0.42360 -0.41077 -0.39924 -0.39679 D6 D7 D8 D9 D14 1 -0.38395 0.05467 0.03915 0.02703 0.01284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.32687493D-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. 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: 1.39084 -0.39084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026804 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86727 -0.00000 0.00000 -0.00000 -0.00000 2.86727 R2 2.06156 0.00000 0.00001 0.00001 0.00002 2.06158 R3 2.06160 -0.00000 -0.00001 -0.00000 -0.00001 2.06159 R4 2.06112 -0.00000 -0.00000 -0.00000 -0.00000 2.06112 R5 2.60467 -0.00000 0.00000 -0.00000 0.00000 2.60467 R6 2.29864 -0.00000 -0.00000 0.00000 -0.00000 2.29864 R7 2.64815 -0.00000 -0.00000 0.00000 -0.00000 2.64815 R8 1.90774 0.00000 0.00000 0.00000 0.00000 1.90774 R9 2.64907 -0.00000 -0.00000 -0.00000 -0.00000 2.64907 R10 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65274 R11 2.62257 -0.00000 0.00000 -0.00000 -0.00000 2.62257 R12 2.03754 0.00000 -0.00000 0.00000 0.00000 2.03754 R13 2.62544 0.00000 -0.00000 0.00000 0.00000 2.62544 R14 2.04685 -0.00000 0.00000 0.00000 0.00000 2.04685 R15 2.62600 -0.00000 0.00000 -0.00000 -0.00000 2.62600 R16 2.04591 0.00000 -0.00000 0.00000 0.00000 2.04591 R17 2.61618 0.00000 -0.00000 0.00000 0.00000 2.61618 R18 2.04387 -0.00000 -0.00000 -0.00000 -0.00000 2.04387 R19 3.64528 -0.00000 0.00000 -0.00000 0.00000 3.64529 A1 1.89281 -0.00000 -0.00000 -0.00001 -0.00001 1.89280 A2 1.89278 -0.00000 0.00000 0.00000 0.00001 1.89279 A3 1.99071 -0.00000 -0.00001 -0.00001 -0.00002 1.99069 A4 1.87628 0.00000 0.00001 -0.00000 0.00000 1.87628 A5 1.90405 0.00000 -0.00002 -0.00001 -0.00003 1.90402 A6 1.90394 0.00000 0.00002 0.00003 0.00005 1.90399 A7 1.99595 -0.00000 -0.00001 -0.00000 -0.00001 1.99594 A8 2.12028 0.00001 0.00001 0.00001 0.00002 2.12030 A9 2.16696 -0.00001 0.00000 -0.00001 -0.00001 2.16695 A10 2.25525 -0.00001 0.00000 -0.00001 -0.00001 2.25524 A11 2.02977 0.00000 -0.00000 0.00001 0.00000 2.02977 A12 1.99817 0.00000 -0.00000 0.00000 0.00000 1.99817 A13 2.14911 -0.00001 0.00000 -0.00000 -0.00000 2.14911 A14 2.08288 0.00000 -0.00000 0.00000 0.00000 2.08288 A15 2.05120 0.00000 -0.00000 0.00000 0.00000 2.05120 A16 2.10348 -0.00000 0.00000 -0.00000 -0.00000 2.10348 A17 2.06580 -0.00000 0.00000 0.00000 0.00000 2.06580 A18 2.11391 0.00000 -0.00000 -0.00000 -0.00000 2.11391 A19 2.11168 -0.00000 0.00000 -0.00000 -0.00000 2.11168 A20 2.07541 0.00000 -0.00000 0.00000 0.00000 2.07541 A21 2.09609 0.00000 0.00000 -0.00000 -0.00000 2.09609 A22 2.08300 0.00000 -0.00000 0.00000 -0.00000 2.08300 A23 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A24 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A25 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A26 2.10604 0.00000 -0.00000 0.00000 0.00000 2.10604 A27 2.08855 0.00000 0.00000 -0.00000 0.00000 2.08855 A28 2.12841 -0.00000 0.00000 0.00000 0.00000 2.12842 A29 2.09788 0.00000 -0.00000 0.00000 -0.00000 2.09787 A30 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05689 D1 2.12607 -0.00000 -0.00075 -0.00001 -0.00076 2.12531 D2 -1.01559 0.00000 -0.00071 0.00001 -0.00070 -1.01630 D3 -2.12456 -0.00000 -0.00074 -0.00002 -0.00076 -2.12532 D4 1.01696 -0.00000 -0.00070 -0.00000 -0.00070 1.01625 D5 0.00067 0.00000 -0.00072 0.00001 -0.00071 -0.00003 D6 -3.14099 0.00000 -0.00068 0.00003 -0.00065 3.14154 D7 3.14141 0.00000 0.00015 0.00001 0.00016 3.14157 D8 0.00005 -0.00000 0.00001 -0.00004 -0.00004 0.00002 D9 -0.00010 -0.00000 0.00011 -0.00001 0.00010 -0.00000 D10 -3.14146 -0.00000 -0.00004 -0.00006 -0.00009 -3.14156 D11 0.00017 -0.00000 -0.00011 -0.00001 -0.00012 0.00005 D12 -3.14147 -0.00000 -0.00010 0.00001 -0.00009 -3.14156 D13 3.14153 0.00000 0.00003 0.00004 0.00007 -3.14158 D14 -0.00010 0.00000 0.00004 0.00006 0.00010 -0.00000 D15 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D16 -0.00007 0.00000 0.00001 0.00003 0.00004 -0.00003 D17 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 D18 3.14156 0.00000 -0.00000 0.00002 0.00001 3.14157 D19 -3.14153 -0.00000 -0.00001 -0.00003 -0.00003 -3.14157 D20 0.00007 -0.00000 -0.00001 -0.00003 -0.00004 0.00003 D21 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D22 -3.14156 -0.00000 0.00000 -0.00002 -0.00002 -3.14158 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D25 -3.14158 -0.00000 0.00000 -0.00001 -0.00000 -3.14158 D26 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D27 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 D28 -3.14157 -0.00000 -0.00000 -0.00001 -0.00001 -3.14158 D29 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D30 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D31 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D32 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D33 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D34 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D35 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 D36 3.14157 0.00000 0.00000 0.00001 0.00001 3.14159 D37 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D38 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001231 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-7.397448D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5173 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,18) 1.091 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3783 -DE/DX = 0.0 ! ! R6 R(2,16) 1.2164 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4013 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0095 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4018 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4038 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3878 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0782 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3893 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0831 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3896 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0826 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3844 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0816 -DE/DX = 0.0 ! ! R19 R(9,10) 1.929 -DE/DX = 0.0 ! ! A1 A(2,1,17) 108.4501 -DE/DX = 0.0 ! ! A2 A(2,1,18) 108.4483 -DE/DX = 0.0 ! ! A3 A(2,1,19) 114.0595 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.5027 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.0938 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.0876 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.3594 -DE/DX = 0.0 ! ! A8 A(1,2,16) 121.4829 -DE/DX = 0.0 ! ! A9 A(3,2,16) 124.1577 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.2163 -DE/DX = 0.0 ! ! A11 A(2,3,15) 116.2972 -DE/DX = 0.0 ! ! A12 A(4,3,15) 114.4865 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.135 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.3401 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.5249 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.5203 -DE/DX = 0.0 ! ! A17 A(4,5,14) 118.3615 -DE/DX = 0.0 ! ! A18 A(6,5,14) 121.1183 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.9905 -DE/DX = 0.0 ! ! A20 A(5,6,13) 118.9124 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.0971 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.3473 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.8867 -DE/DX = 0.0 ! ! A24 A(8,7,12) 119.766 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.6678 -DE/DX = 0.0 ! ! A26 A(7,8,11) 120.6672 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.665 -DE/DX = 0.0 ! ! A28 A(4,9,8) 121.9492 -DE/DX = 0.0 ! ! A29 A(4,9,10) 120.1994 -DE/DX = 0.0 ! ! A30 A(8,9,10) 117.8514 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 121.8151 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) -58.1892 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -121.7285 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) 58.2673 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 0.0386 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) 180.0344 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.9898 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 0.0031 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) -0.0059 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) -179.9926 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0096 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -179.9927 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) -180.0035 -DE/DX = 0.0 ! ! D14 D(15,3,4,9) -0.0058 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.9967 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) -0.004 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) -0.001 -DE/DX = 0.0 ! ! D18 D(9,4,5,14) 179.9983 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) -179.9965 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.0039 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0013 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -179.9983 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) -179.9999 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) -179.9992 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) 0.0008 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0006 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) -179.9988 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) -179.9994 -DE/DX = 0.0 ! ! D30 D(13,6,7,12) 0.0011 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -0.0004 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 179.9991 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) 179.9991 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) -0.0015 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) -0.0006 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) 179.999 -DE/DX = 0.0 ! ! D37 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D38 D(11,8,9,10) -0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001609 0.016199 -0.003812 2 6 0 0.021239 0.066516 1.512475 3 7 0 1.283291 0.014058 2.064079 4 6 0 1.662399 0.038762 3.412938 5 6 0 0.741528 0.126626 4.466219 6 6 0 1.177426 0.146988 5.783636 7 6 0 2.530852 0.081130 6.090420 8 6 0 3.459249 -0.006360 5.060142 9 6 0 3.024543 -0.026675 3.745895 10 35 0 4.358016 -0.149191 2.357412 11 1 0 4.518046 -0.058736 5.274623 12 1 0 2.869041 0.097121 7.118767 13 1 0 0.443329 0.215455 6.577121 14 1 0 -0.308304 0.177640 4.225789 15 1 0 2.053059 -0.051458 1.414220 16 8 0 -1.004758 0.146572 2.160953 17 1 0 -0.600961 -0.841736 -0.311796 18 1 0 -0.500551 0.913978 -0.371544 19 1 0 0.985905 -0.055779 -0.461261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517293 0.000000 3 N 2.434573 1.378330 0.000000 4 C 3.800476 2.511163 1.401340 0.000000 5 C 4.532728 3.040894 2.465047 1.401829 0.000000 6 C 5.907773 4.425614 3.723436 2.422213 1.387807 7 C 6.599790 5.220723 4.215723 2.815122 2.416976 8 C 6.133651 4.940766 3.702918 2.438029 2.785038 9 C 4.818686 3.743887 2.421182 1.403773 2.398859 10 Br 4.960753 4.423583 3.092997 2.901002 4.195489 11 H 6.949444 5.864360 4.558128 3.410292 3.866518 12 H 7.679734 6.288198 5.298243 3.897763 3.400469 13 H 6.598966 5.084387 4.594959 3.395498 2.133711 14 H 4.243777 2.735511 2.689409 2.136278 1.078219 15 H 2.497409 2.037612 1.009530 2.038536 3.326639 16 O 2.389459 1.216390 2.293930 2.948359 2.892087 17 H 1.090931 2.130732 3.150805 4.446541 5.056623 18 H 1.090952 2.130724 3.150272 4.445972 5.056347 19 H 1.090699 2.200265 2.543749 3.933955 4.936907 6 7 8 9 10 6 C 0.000000 7 C 1.389321 0.000000 8 C 2.398681 1.389621 0.000000 9 C 2.755791 2.398364 1.384423 0.000000 10 Br 4.684323 4.162562 2.851830 1.929002 0.000000 11 H 3.385433 2.152680 1.081571 2.137425 2.922996 12 H 2.155603 1.082648 2.144060 3.378723 4.994820 13 H 1.083147 2.147714 3.383224 3.838898 5.767469 14 H 2.152956 3.398083 3.863218 3.373412 5.037082 15 H 4.460707 4.702415 3.907960 2.526085 2.492387 16 O 4.229156 5.286353 5.325040 4.333281 5.374516 17 H 6.426082 7.186675 6.785343 5.502133 5.674130 18 H 6.425739 7.186099 6.784560 5.501311 5.673025 19 H 6.251122 6.732765 6.050270 4.675153 4.395996 11 12 13 14 15 11 H 0.000000 12 H 2.478786 0.000000 13 H 4.286608 2.488265 0.000000 14 H 4.944651 4.297828 2.468835 0.000000 15 H 4.580275 5.764526 5.414612 3.678782 0.000000 16 O 6.343379 6.291954 4.648036 2.179349 3.153898 17 H 7.617440 8.254432 7.047367 4.659877 3.263049 18 H 7.616540 8.253858 7.047184 4.659895 3.262199 19 H 6.736200 7.811940 7.064473 4.868049 2.157838 16 17 18 19 16 O 0.000000 17 H 2.693380 0.000000 18 H 2.693823 1.759598 0.000000 19 H 3.298438 1.777135 1.777084 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 3.447793 -1.489357 0.000043 2 6 0 2.676003 -0.183019 -0.000045 3 7 0 1.305775 -0.332246 -0.000137 4 6 0 0.307440 0.651157 -0.000039 5 6 0 0.585322 2.025168 -0.000014 6 6 0 -0.446770 2.952957 0.000016 7 6 0 -1.774988 2.545465 0.000023 8 6 0 -2.070818 1.187698 0.000014 9 6 0 -1.041332 0.262069 -0.000010 10 35 0 -1.511523 -1.608751 0.000009 11 1 0 -3.097239 0.846735 0.000035 12 1 0 -2.578825 3.270705 0.000028 13 1 0 -0.202355 4.008167 0.000033 14 1 0 1.616823 2.339115 -0.000008 15 1 0 0.959141 -1.280401 -0.000088 16 8 0 3.245981 0.891564 0.000043 17 1 0 4.093177 -1.509131 -0.879285 18 1 0 4.091911 -1.509730 0.880312 19 1 0 2.816504 -2.378794 -0.000649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9438909 0.6461568 0.3844849 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83597 -62.49019 -56.30997 -56.30616 -56.30610 Alpha occ. eigenvalues -- -19.10418 -14.36829 -10.29245 -10.24488 -10.24361 Alpha occ. eigenvalues -- -10.19581 -10.18716 -10.18684 -10.18643 -10.18347 Alpha occ. eigenvalues -- -8.70856 -6.53934 -6.52730 -6.52695 -2.64977 Alpha occ. eigenvalues -- -2.64636 -2.64598 -2.63646 -2.63640 -1.05885 Alpha occ. eigenvalues -- -0.96444 -0.88016 -0.82163 -0.78208 -0.74880 Alpha occ. eigenvalues -- -0.73474 -0.65578 -0.62308 -0.58978 -0.55520 Alpha occ. eigenvalues -- -0.50649 -0.49724 -0.47008 -0.46939 -0.45303 Alpha occ. eigenvalues -- -0.43349 -0.42499 -0.42167 -0.41725 -0.38690 Alpha occ. eigenvalues -- -0.38053 -0.36644 -0.33078 -0.32616 -0.31378 Alpha occ. eigenvalues -- -0.27195 -0.26376 -0.24102 Alpha virt. eigenvalues -- -0.03826 -0.03175 -0.03086 -0.00958 0.00741 Alpha virt. eigenvalues -- 0.01920 0.02016 0.03106 0.03661 0.03693 Alpha virt. eigenvalues -- 0.04416 0.05377 0.05594 0.06095 0.06718 Alpha virt. eigenvalues -- 0.07505 0.08082 0.08996 0.09378 0.09682 Alpha virt. eigenvalues -- 0.10793 0.10935 0.11462 0.11838 0.13028 Alpha virt. eigenvalues -- 0.13187 0.14336 0.14674 0.15269 0.15594 Alpha virt. eigenvalues -- 0.16157 0.16498 0.17697 0.18083 0.18252 Alpha virt. eigenvalues -- 0.18477 0.19641 0.19963 0.20252 0.20346 Alpha virt. eigenvalues -- 0.21812 0.22062 0.22554 0.23231 0.23582 Alpha virt. eigenvalues -- 0.24268 0.24685 0.25308 0.26053 0.26534 Alpha virt. eigenvalues -- 0.27006 0.27956 0.28890 0.29586 0.29871 Alpha virt. eigenvalues -- 0.30027 0.31103 0.31646 0.32138 0.32652 Alpha virt. eigenvalues -- 0.34420 0.34755 0.35649 0.37022 0.39554 Alpha virt. eigenvalues -- 0.40268 0.40576 0.43446 0.43596 0.45244 Alpha virt. eigenvalues -- 0.45691 0.47167 0.47386 0.48042 0.49955 Alpha virt. eigenvalues -- 0.50630 0.51289 0.52668 0.52786 0.52800 Alpha virt. eigenvalues -- 0.53621 0.54441 0.54872 0.56590 0.56745 Alpha virt. eigenvalues -- 0.58195 0.59430 0.59906 0.60178 0.61493 Alpha virt. eigenvalues -- 0.62628 0.62684 0.63748 0.64156 0.64815 Alpha virt. eigenvalues -- 0.66951 0.67055 0.69371 0.70306 0.70952 Alpha virt. eigenvalues -- 0.71144 0.72413 0.73417 0.75080 0.76477 Alpha virt. eigenvalues -- 0.76762 0.78548 0.79257 0.79503 0.79568 Alpha virt. eigenvalues -- 0.79694 0.82131 0.82959 0.84016 0.85055 Alpha virt. eigenvalues -- 0.85438 0.86656 0.87916 0.88397 0.93052 Alpha virt. eigenvalues -- 0.93694 0.94017 0.96237 0.98111 1.01949 Alpha virt. eigenvalues -- 1.03332 1.03385 1.07525 1.08469 1.08759 Alpha virt. eigenvalues -- 1.12563 1.13098 1.13186 1.14600 1.14615 Alpha virt. eigenvalues -- 1.16902 1.18903 1.21735 1.22651 1.23115 Alpha virt. eigenvalues -- 1.23591 1.27209 1.28179 1.28871 1.30157 Alpha virt. eigenvalues -- 1.31295 1.32100 1.34408 1.34662 1.37563 Alpha virt. eigenvalues -- 1.38073 1.41031 1.44114 1.44716 1.48410 Alpha virt. eigenvalues -- 1.52016 1.53148 1.53598 1.55122 1.56266 Alpha virt. eigenvalues -- 1.59108 1.59608 1.62011 1.65633 1.68770 Alpha virt. eigenvalues -- 1.70018 1.72347 1.75081 1.75558 1.79713 Alpha virt. eigenvalues -- 1.80976 1.81329 1.82189 1.87756 1.88019 Alpha virt. eigenvalues -- 1.90473 1.91024 1.91704 1.96762 1.97173 Alpha virt. eigenvalues -- 1.98589 2.01690 2.03214 2.10264 2.11904 Alpha virt. eigenvalues -- 2.15684 2.16872 2.19350 2.23545 2.25348 Alpha virt. eigenvalues -- 2.26455 2.27616 2.32205 2.32296 2.34539 Alpha virt. eigenvalues -- 2.35993 2.37273 2.47256 2.51862 2.55373 Alpha virt. eigenvalues -- 2.60725 2.61959 2.64926 2.65051 2.66352 Alpha virt. eigenvalues -- 2.67749 2.69022 2.75046 2.75450 2.78718 Alpha virt. eigenvalues -- 2.80188 2.81874 2.82530 2.83048 2.85298 Alpha virt. eigenvalues -- 2.85301 2.88057 2.89153 2.98842 3.03822 Alpha virt. eigenvalues -- 3.04919 3.10193 3.10967 3.11967 3.13428 Alpha virt. eigenvalues -- 3.15782 3.17331 3.20768 3.23961 3.27001 Alpha virt. eigenvalues -- 3.27560 3.27850 3.28595 3.29888 3.33829 Alpha virt. eigenvalues -- 3.34267 3.35887 3.38159 3.40976 3.41779 Alpha virt. eigenvalues -- 3.44441 3.45502 3.46077 3.47821 3.49423 Alpha virt. eigenvalues -- 3.51877 3.55115 3.56044 3.56372 3.57658 Alpha virt. eigenvalues -- 3.58466 3.59995 3.64305 3.64382 3.65289 Alpha virt. eigenvalues -- 3.71198 3.74199 3.74780 3.77113 3.81018 Alpha virt. eigenvalues -- 3.84186 3.85484 3.89323 3.92055 3.92337 Alpha virt. eigenvalues -- 3.94367 3.97620 3.98481 4.06529 4.11080 Alpha virt. eigenvalues -- 4.19694 4.26209 4.35476 4.39243 4.46287 Alpha virt. eigenvalues -- 4.61394 4.71576 4.79206 4.97220 5.04143 Alpha virt. eigenvalues -- 5.04881 5.08058 5.12249 5.26364 5.33713 Alpha virt. eigenvalues -- 5.42344 5.56004 5.73267 6.13379 6.18174 Alpha virt. eigenvalues -- 6.23515 6.27602 6.41105 6.45761 6.82722 Alpha virt. eigenvalues -- 6.91955 6.97744 7.06272 7.24500 7.30230 Alpha virt. eigenvalues -- 7.55804 7.70301 7.88190 23.63778 23.95785 Alpha virt. eigenvalues -- 23.99850 24.00131 24.06510 24.09208 24.11261 Alpha virt. eigenvalues -- 24.16652 35.69728 48.11233 50.05150 289.76495 Alpha virt. eigenvalues -- 289.91204 290.107131020.95445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.887736 -0.256392 -0.068676 -0.099035 0.026782 0.041914 2 C -0.256392 5.032983 0.366590 0.093209 0.202190 0.022624 3 N -0.068676 0.366590 6.795473 -0.315245 -0.077986 0.082865 4 C -0.099035 0.093209 -0.315245 15.224241 0.076960 -0.151209 5 C 0.026782 0.202190 -0.077986 0.076960 11.496617 -1.243878 6 C 0.041914 0.022624 0.082865 -0.151209 -1.243878 8.354451 7 C -0.004512 0.001820 0.001408 -1.605786 0.674213 0.000795 8 C 0.051801 -0.079435 0.099104 -0.846051 -3.283616 1.276873 9 C -0.131229 -0.445657 0.115097 -5.940033 -2.752886 -2.557596 10 Br -0.012381 0.037585 -0.069523 0.360343 0.160826 0.022684 11 H -0.000008 0.000193 0.001301 -0.041854 -0.004145 0.024894 12 H -0.000017 0.000024 0.000493 0.005315 0.013070 -0.058279 13 H 0.000190 0.001826 -0.000456 0.029411 -0.069935 0.431897 14 H 0.003210 0.005475 -0.002745 -0.127322 0.524995 -0.080318 15 H 0.034971 -0.025630 0.330624 0.094804 0.083475 0.011633 16 O -0.014544 0.472028 0.024390 -0.442657 0.258650 0.147102 17 H 0.402696 -0.025213 0.001093 -0.004015 -0.002654 0.000439 18 H 0.402515 -0.025064 0.001090 -0.004009 -0.002665 0.000441 19 H 0.384638 -0.046510 -0.007143 0.031037 0.011008 0.000269 7 8 9 10 11 12 1 C -0.004512 0.051801 -0.131229 -0.012381 -0.000008 -0.000017 2 C 0.001820 -0.079435 -0.445657 0.037585 0.000193 0.000024 3 N 0.001408 0.099104 0.115097 -0.069523 0.001301 0.000493 4 C -1.605786 -0.846051 -5.940033 0.360343 -0.041854 0.005315 5 C 0.674213 -3.283616 -2.752886 0.160826 -0.004145 0.013070 6 C 0.000795 1.276873 -2.557596 0.022684 0.024894 -0.058279 7 C 5.960115 -0.518503 1.081025 0.071458 -0.031338 0.421485 8 C -0.518503 11.685239 -2.195319 0.219071 0.438069 -0.056781 9 C 1.081025 -2.195319 18.723754 -0.779518 -0.054888 0.014099 10 Br 0.071458 0.219071 -0.779518 35.041176 -0.007252 -0.000075 11 H -0.031338 0.438069 -0.054888 -0.007252 0.562383 -0.005683 12 H 0.421485 -0.056781 0.014099 -0.000075 -0.005683 0.582267 13 H -0.072192 0.026382 -0.010845 -0.000011 -0.000384 -0.005251 14 H 0.034065 -0.006807 -0.001689 -0.000886 0.000052 -0.000342 15 H -0.003545 -0.047022 -0.195435 0.050629 -0.000159 0.000003 16 O -0.000813 0.017330 -0.134722 -0.001527 -0.000007 0.000010 17 H -0.000055 0.000153 0.002148 -0.000125 0.000000 -0.000000 18 H -0.000055 0.000154 0.002153 -0.000126 0.000000 -0.000000 19 H 0.000026 -0.002381 -0.020176 0.001062 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000190 0.003210 0.034971 -0.014544 0.402696 0.402515 2 C 0.001826 0.005475 -0.025630 0.472028 -0.025213 -0.025064 3 N -0.000456 -0.002745 0.330624 0.024390 0.001093 0.001090 4 C 0.029411 -0.127322 0.094804 -0.442657 -0.004015 -0.004009 5 C -0.069935 0.524995 0.083475 0.258650 -0.002654 -0.002665 6 C 0.431897 -0.080318 0.011633 0.147102 0.000439 0.000441 7 C -0.072192 0.034065 -0.003545 -0.000813 -0.000055 -0.000055 8 C 0.026382 -0.006807 -0.047022 0.017330 0.000153 0.000154 9 C -0.010845 -0.001689 -0.195435 -0.134722 0.002148 0.002153 10 Br -0.000011 -0.000886 0.050629 -0.001527 -0.000125 -0.000126 11 H -0.000384 0.000052 -0.000159 -0.000007 0.000000 0.000000 12 H -0.005251 -0.000342 0.000003 0.000010 -0.000000 -0.000000 13 H 0.582735 -0.004707 0.000026 -0.000020 0.000000 0.000000 14 H -0.004707 0.499148 -0.000056 -0.001710 0.000002 0.000002 15 H 0.000026 -0.000056 0.442276 0.006412 -0.000845 -0.000848 16 O -0.000020 -0.001710 0.006412 8.136851 0.000243 0.000243 17 H 0.000000 0.000002 -0.000845 0.000243 0.526430 -0.024350 18 H 0.000000 0.000002 -0.000848 0.000243 -0.024350 0.526467 19 H -0.000000 0.000019 0.008270 0.005715 -0.027206 -0.027211 19 1 C 0.384638 2 C -0.046510 3 N -0.007143 4 C 0.031037 5 C 0.011008 6 C 0.000269 7 C 0.000026 8 C -0.002381 9 C -0.020176 10 Br 0.001062 11 H -0.000000 12 H 0.000000 13 H -0.000000 14 H 0.000019 15 H 0.008270 16 O 0.005715 17 H -0.027206 18 H -0.027211 19 H 0.571637 Mulliken charges: 1 1 C -0.649658 2 C 0.667354 3 N -0.277755 4 C -0.338103 5 C -0.091021 6 C -0.327602 7 C -0.009610 8 C -0.778260 9 C 1.281715 10 Br -0.093410 11 H 0.118825 12 H 0.089662 13 H 0.091334 14 H 0.159616 15 H 0.210417 16 O -0.472973 17 H 0.151258 18 H 0.151264 19 H 0.116946 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.230190 2 C 0.667354 3 N -0.067339 4 C -0.338103 5 C 0.068595 6 C -0.236268 7 C 0.080052 8 C -0.659435 9 C 1.281715 10 Br -0.093410 16 O -0.472973 Electronic spatial extent (au): = 2640.7611 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2935 Y= -1.4223 Z= 0.0001 Tot= 1.9225 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.5846 YY= -70.6617 ZZ= -80.2902 XY= -11.0699 XZ= -0.0001 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7391 YY= 6.1838 ZZ= -3.4447 XY= -11.0699 XZ= -0.0001 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -69.0950 YYY= -37.8728 ZZZ= 0.0022 XYY= -16.0142 XXY= -41.7507 XXZ= -0.0018 XZZ= -5.0945 YZZ= -23.4793 YYZ= 0.0003 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1930.4381 YYYY= -1200.3776 ZZZZ= -98.5631 XXXY= -51.3859 XXXZ= -0.0203 YYYX= 73.5365 YYYZ= 0.0031 ZZZX= 0.0072 ZZZY= -0.0041 XXYY= -516.1108 XXZZ= -328.6926 YYZZ= -257.2676 XXYZ= -0.0048 YYXZ= 0.0008 ZZXY= 29.8304 N-N= 8.359389178277D+02 E-N=-8.848812563419D+03 KE= 3.009330893787D+03 B after Tr= -0.031381 -0.038426 0.004494 Rot= 0.999604 -0.008405 -0.001762 -0.026789 Ang= -3.22 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,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 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 Br,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 H,7,B11,8,A10,9,D9,0 H,6,B12,7,A11,8,D10,0 H,5,B13,4,A12,9,D11,0 H,3,B14,4,A13,5,D12,0 O,2,B15,3,A14,4,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.51729304 B2=1.37833032 B3=1.40134029 B4=1.40182885 B5=1.38780686 B6=1.38932124 B7=1.3896214 B8=1.4037726 B9=1.92900171 B10=1.08157116 B11=1.08264792 B12=1.08314672 B13=1.07821904 B14=1.00953032 B15=1.21638979 B16=1.09093079 B17=1.09095239 B18=1.09069896 A1=114.35935551 A2=129.21625646 A3=123.13496411 A4=120.52027062 A5=120.99053892 A6=119.34728072 A7=117.52493815 A8=120.19943465 A9=119.6649983 A10=119.7660256 A11=120.09708499 A12=118.36147363 A13=114.48651523 A14=124.15770235 A15=108.45012125 A16=108.44825273 A17=114.05952146 D1=179.98979185 D2=0.00962493 D3=179.99671761 D4=0. D5=0.00064292 D6=-0.00096369 D7=-179.99830419 D8=180. D9=179.99912078 D10=-179.99939296 D11=179.99829158 D12=179.99654602 D13=-0.00586983 D14=121.81505345 D15=-121.72847474 D16=0.03862303 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-311+G(2d,p)\C8H8Br1N1O1\BESSELMAN\ 24-Sep-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C8H8 ONBr ortho-bromoacetanilide 2 C1\\0,1\C,-0.0016092444,0.0161993597,-0. 003811759\C,0.0212390946,0.0665159835,1.5124746108\N,1.2832909668,0.01 40577106,2.064079233\C,1.6623993217,0.0387620732,3.4129384384\C,0.7415 282012,0.1266261862,4.4662192126\C,1.1774263424,0.146987915,5.78363566 18\C,2.5308515348,0.081129785,6.0904197243\C,3.4592489882,-0.006359653 3,5.0601423866\C,3.0245429478,-0.0266745709,3.7458953375\Br,4.35801643 57,-0.1491913676,2.3574121075\H,4.5180460068,-0.0587361366,5.274622569 6\H,2.869040602,0.0971210191,7.1187674047\H,0.4433287075,0.2154550913, 6.5771214735\H,-0.3083037512,0.1776402766,4.2257889016\H,2.053058612,- 0.0514581481,1.4142200833\O,-1.0047582962,0.1465717665,2.1609532555\H, -0.6009607187,-0.8417361,-0.3117964052\H,-0.5005507479,0.913978422,-0. 3715443509\H,0.9859045545,-0.0557791859,-0.4612609975\\Version=ES64L-G 16RevC.01\State=1-A\HF=-3013.9412528\RMSD=6.758e-09\RMSF=2.570e-06\Dip ole=0.7182125,-0.0483883,-0.2322687\Quadrupole=-7.476875,-2.5671212,10 .0439962,0.3223795,1.31893,0.3552204\PG=C01 [X(C8H8Br1N1O1)]\\@ The archive entry for this job was punched. NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 2 hours 36 minutes 35.1 seconds. Elapsed time: 0 days 2 hours 37 minutes 6.4 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 24 09:44:01 2024. 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-1704971/163645/Gau-439199.chk" ------------------------------------ C8H8ONBr ortho-bromoacetanilide 2 C1 ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0016092444,0.0161993597,-0.003811759 C,0,0.0212390946,0.0665159835,1.5124746108 N,0,1.2832909668,0.0140577106,2.064079233 C,0,1.6623993217,0.0387620732,3.4129384384 C,0,0.7415282012,0.1266261862,4.4662192126 C,0,1.1774263424,0.146987915,5.7836356618 C,0,2.5308515348,0.081129785,6.0904197243 C,0,3.4592489882,-0.0063596533,5.0601423866 C,0,3.0245429478,-0.0266745709,3.7458953375 Br,0,4.3580164357,-0.1491913676,2.3574121075 H,0,4.5180460068,-0.0587361366,5.2746225696 H,0,2.869040602,0.0971210191,7.1187674047 H,0,0.4433287075,0.2154550913,6.5771214735 H,0,-0.3083037512,0.1776402766,4.2257889016 H,0,2.053058612,-0.0514581481,1.4142200833 O,0,-1.0047582962,0.1465717665,2.1609532555 H,0,-0.6009607187,-0.8417361,-0.3117964052 H,0,-0.5005507479,0.913978422,-0.3715443509 H,0,0.9859045545,-0.0557791859,-0.4612609975 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5173 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0909 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.091 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0907 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3783 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.2164 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4013 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0095 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4018 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4038 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3878 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0782 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0831 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3896 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.0826 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3844 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.929 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 108.4501 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 108.4483 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 114.0595 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 107.5027 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 109.0938 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.0876 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.3594 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 121.4829 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 124.1577 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 129.2163 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 116.2972 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 114.4865 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.135 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 119.3401 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 117.5249 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.5203 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 118.3615 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 121.1183 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.9905 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 118.9124 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 120.0971 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.3473 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 120.8867 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 119.766 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.6678 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 120.6672 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 119.665 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 121.9492 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 120.1994 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 117.8514 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 121.8151 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) -58.1892 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -121.7285 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,16) 58.2673 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 0.0386 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,16) -179.9656 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 179.9898 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) 0.0031 calculate D2E/DX2 analytically ! ! D9 D(16,2,3,4) -0.0059 calculate D2E/DX2 analytically ! ! D10 D(16,2,3,15) -179.9926 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0096 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) -179.9927 calculate D2E/DX2 analytically ! ! D13 D(15,3,4,5) 179.9965 calculate D2E/DX2 analytically ! ! D14 D(15,3,4,9) -0.0058 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 179.9967 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,14) -0.004 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) -0.001 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,14) 179.9983 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) -179.9965 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) 0.0039 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) 0.0013 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) -179.9983 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,13) -179.9999 calculate D2E/DX2 analytically ! ! D25 D(14,5,6,7) -179.9992 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,13) 0.0008 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0006 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,12) -179.9988 calculate D2E/DX2 analytically ! ! D29 D(13,6,7,8) -179.9994 calculate D2E/DX2 analytically ! ! D30 D(13,6,7,12) 0.0011 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) -0.0004 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,11) 179.9991 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,9) 179.9991 calculate D2E/DX2 analytically ! ! D34 D(12,7,8,11) -0.0015 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) -0.0006 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,10) 179.999 calculate D2E/DX2 analytically ! ! D37 D(11,8,9,4) 180.0 calculate D2E/DX2 analytically ! ! D38 D(11,8,9,10) -0.0005 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 -0.001609 0.016199 -0.003812 2 6 0 0.021239 0.066516 1.512475 3 7 0 1.283291 0.014058 2.064079 4 6 0 1.662399 0.038762 3.412938 5 6 0 0.741528 0.126626 4.466219 6 6 0 1.177426 0.146988 5.783636 7 6 0 2.530852 0.081130 6.090420 8 6 0 3.459249 -0.006360 5.060142 9 6 0 3.024543 -0.026675 3.745895 10 35 0 4.358016 -0.149191 2.357412 11 1 0 4.518046 -0.058736 5.274623 12 1 0 2.869041 0.097121 7.118767 13 1 0 0.443329 0.215455 6.577121 14 1 0 -0.308304 0.177640 4.225789 15 1 0 2.053059 -0.051458 1.414220 16 8 0 -1.004758 0.146572 2.160953 17 1 0 -0.600961 -0.841736 -0.311796 18 1 0 -0.500551 0.913978 -0.371544 19 1 0 0.985905 -0.055779 -0.461261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517293 0.000000 3 N 2.434573 1.378330 0.000000 4 C 3.800476 2.511163 1.401340 0.000000 5 C 4.532728 3.040894 2.465047 1.401829 0.000000 6 C 5.907773 4.425614 3.723436 2.422213 1.387807 7 C 6.599790 5.220723 4.215723 2.815122 2.416976 8 C 6.133651 4.940766 3.702918 2.438029 2.785038 9 C 4.818686 3.743887 2.421182 1.403773 2.398859 10 Br 4.960753 4.423583 3.092997 2.901002 4.195489 11 H 6.949444 5.864360 4.558128 3.410292 3.866518 12 H 7.679734 6.288198 5.298243 3.897763 3.400469 13 H 6.598966 5.084387 4.594959 3.395498 2.133711 14 H 4.243777 2.735511 2.689409 2.136278 1.078219 15 H 2.497409 2.037612 1.009530 2.038536 3.326639 16 O 2.389459 1.216390 2.293930 2.948359 2.892087 17 H 1.090931 2.130732 3.150805 4.446541 5.056623 18 H 1.090952 2.130724 3.150272 4.445972 5.056347 19 H 1.090699 2.200265 2.543749 3.933955 4.936907 6 7 8 9 10 6 C 0.000000 7 C 1.389321 0.000000 8 C 2.398681 1.389621 0.000000 9 C 2.755791 2.398364 1.384423 0.000000 10 Br 4.684323 4.162562 2.851830 1.929002 0.000000 11 H 3.385433 2.152680 1.081571 2.137425 2.922996 12 H 2.155603 1.082648 2.144060 3.378723 4.994820 13 H 1.083147 2.147714 3.383224 3.838898 5.767469 14 H 2.152956 3.398083 3.863218 3.373412 5.037082 15 H 4.460707 4.702415 3.907960 2.526085 2.492387 16 O 4.229156 5.286353 5.325040 4.333281 5.374516 17 H 6.426082 7.186675 6.785343 5.502133 5.674130 18 H 6.425739 7.186099 6.784560 5.501311 5.673025 19 H 6.251122 6.732765 6.050270 4.675153 4.395996 11 12 13 14 15 11 H 0.000000 12 H 2.478786 0.000000 13 H 4.286608 2.488265 0.000000 14 H 4.944651 4.297828 2.468835 0.000000 15 H 4.580275 5.764526 5.414612 3.678782 0.000000 16 O 6.343379 6.291954 4.648036 2.179349 3.153898 17 H 7.617440 8.254432 7.047367 4.659877 3.263049 18 H 7.616540 8.253858 7.047184 4.659895 3.262199 19 H 6.736200 7.811940 7.064473 4.868049 2.157838 16 17 18 19 16 O 0.000000 17 H 2.693380 0.000000 18 H 2.693823 1.759598 0.000000 19 H 3.298438 1.777135 1.777084 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 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 3.447793 -1.489357 0.000043 2 6 0 2.676003 -0.183019 -0.000045 3 7 0 1.305775 -0.332246 -0.000137 4 6 0 0.307440 0.651157 -0.000039 5 6 0 0.585322 2.025168 -0.000014 6 6 0 -0.446770 2.952957 0.000016 7 6 0 -1.774988 2.545465 0.000023 8 6 0 -2.070818 1.187698 0.000014 9 6 0 -1.041332 0.262069 -0.000010 10 35 0 -1.511523 -1.608751 0.000009 11 1 0 -3.097239 0.846735 0.000035 12 1 0 -2.578825 3.270705 0.000028 13 1 0 -0.202355 4.008167 0.000033 14 1 0 1.616823 2.339115 -0.000008 15 1 0 0.959141 -1.280401 -0.000088 16 8 0 3.245981 0.891564 0.000043 17 1 0 4.093177 -1.509131 -0.879285 18 1 0 4.091911 -1.509730 0.880312 19 1 0 2.816504 -2.378794 -0.000649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9438909 0.6461568 0.3844849 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 835.9389178277 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 371 RedAO= T EigKep= 1.06D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163645/Gau-439199.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) = -3013.94125275 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 371 NBasis= 371 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 371 NOA= 53 NOB= 53 NVA= 318 NVB= 318 **** Warning!!: The largest alpha MO coefficient is 0.21188244D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.81D-14 1.67D-09 XBig12= 1.86D+02 9.14D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.81D-14 1.67D-09 XBig12= 4.73D+01 1.69D+00. 57 vectors produced by pass 2 Test12= 2.81D-14 1.67D-09 XBig12= 4.50D-01 1.29D-01. 57 vectors produced by pass 3 Test12= 2.81D-14 1.67D-09 XBig12= 3.22D-03 5.78D-03. 57 vectors produced by pass 4 Test12= 2.81D-14 1.67D-09 XBig12= 9.43D-06 2.87D-04. 54 vectors produced by pass 5 Test12= 2.81D-14 1.67D-09 XBig12= 1.64D-08 1.39D-05. 27 vectors produced by pass 6 Test12= 2.81D-14 1.67D-09 XBig12= 2.61D-11 4.81D-07. 3 vectors produced by pass 7 Test12= 2.81D-14 1.67D-09 XBig12= 3.93D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 369 with 60 vectors. Isotropic polarizability for W= 0.000000 130.24 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83597 -62.49019 -56.30997 -56.30616 -56.30610 Alpha occ. eigenvalues -- -19.10418 -14.36829 -10.29245 -10.24488 -10.24361 Alpha occ. eigenvalues -- -10.19581 -10.18716 -10.18684 -10.18643 -10.18347 Alpha occ. eigenvalues -- -8.70856 -6.53934 -6.52730 -6.52695 -2.64977 Alpha occ. eigenvalues -- -2.64636 -2.64598 -2.63646 -2.63640 -1.05885 Alpha occ. eigenvalues -- -0.96444 -0.88016 -0.82163 -0.78208 -0.74880 Alpha occ. eigenvalues -- -0.73474 -0.65578 -0.62308 -0.58978 -0.55520 Alpha occ. eigenvalues -- -0.50649 -0.49724 -0.47008 -0.46939 -0.45303 Alpha occ. eigenvalues -- -0.43349 -0.42499 -0.42167 -0.41725 -0.38690 Alpha occ. eigenvalues -- -0.38053 -0.36644 -0.33078 -0.32616 -0.31378 Alpha occ. eigenvalues -- -0.27195 -0.26376 -0.24102 Alpha virt. eigenvalues -- -0.03826 -0.03175 -0.03086 -0.00958 0.00741 Alpha virt. eigenvalues -- 0.01920 0.02016 0.03106 0.03661 0.03693 Alpha virt. eigenvalues -- 0.04416 0.05377 0.05594 0.06095 0.06718 Alpha virt. eigenvalues -- 0.07505 0.08082 0.08996 0.09378 0.09682 Alpha virt. eigenvalues -- 0.10793 0.10935 0.11462 0.11838 0.13028 Alpha virt. eigenvalues -- 0.13187 0.14336 0.14674 0.15269 0.15594 Alpha virt. eigenvalues -- 0.16157 0.16498 0.17697 0.18083 0.18252 Alpha virt. eigenvalues -- 0.18477 0.19641 0.19963 0.20252 0.20346 Alpha virt. eigenvalues -- 0.21812 0.22062 0.22554 0.23231 0.23582 Alpha virt. eigenvalues -- 0.24268 0.24685 0.25308 0.26053 0.26534 Alpha virt. eigenvalues -- 0.27006 0.27956 0.28890 0.29586 0.29871 Alpha virt. eigenvalues -- 0.30027 0.31103 0.31646 0.32138 0.32652 Alpha virt. eigenvalues -- 0.34420 0.34755 0.35649 0.37022 0.39554 Alpha virt. eigenvalues -- 0.40268 0.40576 0.43446 0.43596 0.45244 Alpha virt. eigenvalues -- 0.45691 0.47167 0.47386 0.48042 0.49955 Alpha virt. eigenvalues -- 0.50630 0.51289 0.52668 0.52786 0.52800 Alpha virt. eigenvalues -- 0.53621 0.54441 0.54872 0.56590 0.56745 Alpha virt. eigenvalues -- 0.58195 0.59430 0.59906 0.60178 0.61493 Alpha virt. eigenvalues -- 0.62628 0.62684 0.63748 0.64156 0.64815 Alpha virt. eigenvalues -- 0.66951 0.67055 0.69371 0.70306 0.70952 Alpha virt. eigenvalues -- 0.71144 0.72413 0.73417 0.75080 0.76477 Alpha virt. eigenvalues -- 0.76762 0.78548 0.79257 0.79503 0.79568 Alpha virt. eigenvalues -- 0.79694 0.82131 0.82959 0.84016 0.85055 Alpha virt. eigenvalues -- 0.85438 0.86656 0.87916 0.88397 0.93052 Alpha virt. eigenvalues -- 0.93694 0.94017 0.96237 0.98111 1.01949 Alpha virt. eigenvalues -- 1.03332 1.03385 1.07525 1.08469 1.08759 Alpha virt. eigenvalues -- 1.12563 1.13098 1.13186 1.14600 1.14615 Alpha virt. eigenvalues -- 1.16902 1.18903 1.21735 1.22651 1.23115 Alpha virt. eigenvalues -- 1.23591 1.27209 1.28179 1.28871 1.30157 Alpha virt. eigenvalues -- 1.31295 1.32100 1.34408 1.34662 1.37563 Alpha virt. eigenvalues -- 1.38073 1.41031 1.44114 1.44716 1.48410 Alpha virt. eigenvalues -- 1.52016 1.53148 1.53598 1.55122 1.56266 Alpha virt. eigenvalues -- 1.59108 1.59608 1.62011 1.65633 1.68770 Alpha virt. eigenvalues -- 1.70018 1.72347 1.75081 1.75558 1.79713 Alpha virt. eigenvalues -- 1.80976 1.81329 1.82189 1.87756 1.88019 Alpha virt. eigenvalues -- 1.90473 1.91024 1.91704 1.96762 1.97173 Alpha virt. eigenvalues -- 1.98589 2.01690 2.03214 2.10264 2.11904 Alpha virt. eigenvalues -- 2.15684 2.16872 2.19350 2.23545 2.25348 Alpha virt. eigenvalues -- 2.26455 2.27616 2.32205 2.32296 2.34539 Alpha virt. eigenvalues -- 2.35993 2.37273 2.47256 2.51862 2.55373 Alpha virt. eigenvalues -- 2.60725 2.61959 2.64926 2.65051 2.66352 Alpha virt. eigenvalues -- 2.67749 2.69022 2.75046 2.75450 2.78718 Alpha virt. eigenvalues -- 2.80188 2.81874 2.82530 2.83048 2.85298 Alpha virt. eigenvalues -- 2.85301 2.88057 2.89153 2.98842 3.03822 Alpha virt. eigenvalues -- 3.04919 3.10193 3.10967 3.11967 3.13428 Alpha virt. eigenvalues -- 3.15782 3.17331 3.20768 3.23961 3.27001 Alpha virt. eigenvalues -- 3.27560 3.27850 3.28595 3.29888 3.33829 Alpha virt. eigenvalues -- 3.34267 3.35887 3.38159 3.40976 3.41779 Alpha virt. eigenvalues -- 3.44441 3.45502 3.46077 3.47821 3.49423 Alpha virt. eigenvalues -- 3.51877 3.55115 3.56044 3.56372 3.57658 Alpha virt. eigenvalues -- 3.58466 3.59995 3.64305 3.64382 3.65289 Alpha virt. eigenvalues -- 3.71198 3.74199 3.74780 3.77113 3.81018 Alpha virt. eigenvalues -- 3.84186 3.85484 3.89323 3.92055 3.92337 Alpha virt. eigenvalues -- 3.94367 3.97620 3.98481 4.06529 4.11080 Alpha virt. eigenvalues -- 4.19694 4.26209 4.35476 4.39243 4.46287 Alpha virt. eigenvalues -- 4.61394 4.71576 4.79206 4.97220 5.04143 Alpha virt. eigenvalues -- 5.04881 5.08058 5.12249 5.26364 5.33713 Alpha virt. eigenvalues -- 5.42344 5.56004 5.73267 6.13379 6.18174 Alpha virt. eigenvalues -- 6.23515 6.27602 6.41105 6.45761 6.82722 Alpha virt. eigenvalues -- 6.91955 6.97744 7.06272 7.24500 7.30230 Alpha virt. eigenvalues -- 7.55804 7.70301 7.88190 23.63778 23.95785 Alpha virt. eigenvalues -- 23.99850 24.00131 24.06510 24.09208 24.11261 Alpha virt. eigenvalues -- 24.16652 35.69728 48.11233 50.05150 289.76495 Alpha virt. eigenvalues -- 289.91204 290.107131020.95445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.887736 -0.256392 -0.068676 -0.099035 0.026782 0.041914 2 C -0.256392 5.032983 0.366590 0.093209 0.202190 0.022624 3 N -0.068676 0.366590 6.795474 -0.315246 -0.077986 0.082865 4 C -0.099035 0.093209 -0.315246 15.224244 0.076960 -0.151208 5 C 0.026782 0.202190 -0.077986 0.076960 11.496617 -1.243878 6 C 0.041914 0.022624 0.082865 -0.151208 -1.243878 8.354452 7 C -0.004512 0.001820 0.001408 -1.605786 0.674213 0.000795 8 C 0.051801 -0.079435 0.099104 -0.846050 -3.283617 1.276874 9 C -0.131229 -0.445657 0.115097 -5.940035 -2.752885 -2.557597 10 Br -0.012381 0.037585 -0.069523 0.360343 0.160826 0.022684 11 H -0.000008 0.000193 0.001301 -0.041854 -0.004145 0.024894 12 H -0.000017 0.000024 0.000493 0.005315 0.013070 -0.058279 13 H 0.000190 0.001826 -0.000456 0.029411 -0.069935 0.431897 14 H 0.003210 0.005475 -0.002745 -0.127322 0.524995 -0.080318 15 H 0.034970 -0.025630 0.330624 0.094804 0.083475 0.011633 16 O -0.014544 0.472028 0.024390 -0.442657 0.258650 0.147102 17 H 0.402696 -0.025213 0.001093 -0.004015 -0.002654 0.000439 18 H 0.402515 -0.025064 0.001090 -0.004009 -0.002665 0.000441 19 H 0.384638 -0.046510 -0.007143 0.031037 0.011008 0.000269 7 8 9 10 11 12 1 C -0.004512 0.051801 -0.131229 -0.012381 -0.000008 -0.000017 2 C 0.001820 -0.079435 -0.445657 0.037585 0.000193 0.000024 3 N 0.001408 0.099104 0.115097 -0.069523 0.001301 0.000493 4 C -1.605786 -0.846050 -5.940035 0.360343 -0.041854 0.005315 5 C 0.674213 -3.283617 -2.752885 0.160826 -0.004145 0.013070 6 C 0.000795 1.276874 -2.557597 0.022684 0.024894 -0.058279 7 C 5.960115 -0.518504 1.081026 0.071458 -0.031338 0.421485 8 C -0.518504 11.685240 -2.195320 0.219071 0.438069 -0.056781 9 C 1.081026 -2.195320 18.723758 -0.779518 -0.054888 0.014099 10 Br 0.071458 0.219071 -0.779518 35.041176 -0.007252 -0.000075 11 H -0.031338 0.438069 -0.054888 -0.007252 0.562383 -0.005683 12 H 0.421485 -0.056781 0.014099 -0.000075 -0.005683 0.582267 13 H -0.072192 0.026382 -0.010845 -0.000011 -0.000384 -0.005251 14 H 0.034065 -0.006807 -0.001689 -0.000886 0.000052 -0.000342 15 H -0.003545 -0.047022 -0.195435 0.050629 -0.000159 0.000003 16 O -0.000813 0.017330 -0.134722 -0.001527 -0.000007 0.000010 17 H -0.000055 0.000153 0.002148 -0.000125 0.000000 -0.000000 18 H -0.000055 0.000154 0.002153 -0.000126 0.000000 -0.000000 19 H 0.000026 -0.002381 -0.020176 0.001062 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000190 0.003210 0.034970 -0.014544 0.402696 0.402515 2 C 0.001826 0.005475 -0.025630 0.472028 -0.025213 -0.025064 3 N -0.000456 -0.002745 0.330624 0.024390 0.001093 0.001090 4 C 0.029411 -0.127322 0.094804 -0.442657 -0.004015 -0.004009 5 C -0.069935 0.524995 0.083475 0.258650 -0.002654 -0.002665 6 C 0.431897 -0.080318 0.011633 0.147102 0.000439 0.000441 7 C -0.072192 0.034065 -0.003545 -0.000813 -0.000055 -0.000055 8 C 0.026382 -0.006807 -0.047022 0.017330 0.000153 0.000154 9 C -0.010845 -0.001689 -0.195435 -0.134722 0.002148 0.002153 10 Br -0.000011 -0.000886 0.050629 -0.001527 -0.000125 -0.000126 11 H -0.000384 0.000052 -0.000159 -0.000007 0.000000 0.000000 12 H -0.005251 -0.000342 0.000003 0.000010 -0.000000 -0.000000 13 H 0.582735 -0.004707 0.000026 -0.000020 0.000000 0.000000 14 H -0.004707 0.499148 -0.000056 -0.001710 0.000002 0.000002 15 H 0.000026 -0.000056 0.442276 0.006412 -0.000845 -0.000848 16 O -0.000020 -0.001710 0.006412 8.136851 0.000243 0.000243 17 H 0.000000 0.000002 -0.000845 0.000243 0.526430 -0.024350 18 H 0.000000 0.000002 -0.000848 0.000243 -0.024350 0.526467 19 H -0.000000 0.000019 0.008270 0.005715 -0.027206 -0.027211 19 1 C 0.384638 2 C -0.046510 3 N -0.007143 4 C 0.031037 5 C 0.011008 6 C 0.000269 7 C 0.000026 8 C -0.002381 9 C -0.020176 10 Br 0.001062 11 H -0.000000 12 H 0.000000 13 H -0.000000 14 H 0.000019 15 H 0.008270 16 O 0.005715 17 H -0.027206 18 H -0.027211 19 H 0.571637 Mulliken charges: 1 1 C -0.649658 2 C 0.667354 3 N -0.277756 4 C -0.338103 5 C -0.091021 6 C -0.327602 7 C -0.009610 8 C -0.778261 9 C 1.281715 10 Br -0.093409 11 H 0.118826 12 H 0.089662 13 H 0.091334 14 H 0.159616 15 H 0.210417 16 O -0.472973 17 H 0.151258 18 H 0.151264 19 H 0.116946 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.230190 2 C 0.667354 3 N -0.067339 4 C -0.338103 5 C 0.068595 6 C -0.236268 7 C 0.080052 8 C -0.659435 9 C 1.281715 10 Br -0.093409 16 O -0.472973 APT charges: 1 1 C -0.076920 2 C 1.220235 3 N -0.918783 4 C 0.345719 5 C -0.136083 6 C 0.031341 7 C -0.098025 8 C -0.084230 9 C 0.241048 10 Br -0.238305 11 H 0.061004 12 H 0.034079 13 H 0.037791 14 H 0.115331 15 H 0.210728 16 O -0.785270 17 H 0.021701 18 H 0.021670 19 H -0.003031 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036580 2 C 1.220235 3 N -0.708055 4 C 0.345719 5 C -0.020752 6 C 0.069132 7 C -0.063946 8 C -0.023226 9 C 0.241048 10 Br -0.238305 16 O -0.785270 Electronic spatial extent (au): = 2640.7611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2935 Y= -1.4223 Z= 0.0001 Tot= 1.9225 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.5846 YY= -70.6617 ZZ= -80.2902 XY= -11.0699 XZ= -0.0001 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7391 YY= 6.1838 ZZ= -3.4447 XY= -11.0699 XZ= -0.0001 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -69.0950 YYY= -37.8728 ZZZ= 0.0022 XYY= -16.0142 XXY= -41.7507 XXZ= -0.0017 XZZ= -5.0945 YZZ= -23.4793 YYZ= 0.0003 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1930.4380 YYYY= -1200.3776 ZZZZ= -98.5631 XXXY= -51.3859 XXXZ= -0.0202 YYYX= 73.5365 YYYZ= 0.0031 ZZZX= 0.0072 ZZZY= -0.0041 XXYY= -516.1108 XXZZ= -328.6926 YYZZ= -257.2676 XXYZ= -0.0048 YYXZ= 0.0008 ZZXY= 29.8304 N-N= 8.359389178277D+02 E-N=-8.848812565240D+03 KE= 3.009330894094D+03 Exact polarizability: 159.803 -8.369 155.652 0.001 -0.000 75.270 Approx polarizability: 239.074 0.834 244.777 0.001 0.001 121.160 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 --- -0.0095 -0.0076 -0.0049 2.5415 3.1250 3.8245 Low frequencies --- 28.0196 44.6391 83.2318 Diagonal vibrational polarizability: 23.8582305 6.6314397 166.6526339 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 -- 28.0180 44.6389 83.2317 Red. masses -- 1.1579 5.1768 2.9374 Frc consts -- 0.0005 0.0061 0.0120 IR Inten -- 1.5578 7.3507 1.3792 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 -0.00 -0.00 -0.17 -0.00 0.00 0.23 2 6 -0.00 -0.00 0.03 -0.00 -0.00 0.04 -0.00 -0.00 0.01 3 7 -0.00 -0.00 0.03 0.00 0.00 -0.24 -0.00 -0.00 -0.14 4 6 -0.00 0.00 0.01 -0.00 0.00 -0.13 -0.00 0.00 -0.11 5 6 0.00 -0.00 0.01 -0.00 0.00 -0.16 0.00 0.00 -0.16 6 6 0.00 0.00 -0.01 -0.00 0.00 -0.08 0.00 0.00 -0.02 7 6 0.00 0.00 -0.03 -0.00 0.00 0.03 0.00 -0.00 0.17 8 6 -0.00 0.00 -0.02 0.00 -0.00 0.06 0.00 -0.00 0.17 9 6 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 0.01 10 35 -0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.00 -0.03 11 1 -0.00 0.00 -0.03 0.00 -0.00 0.14 0.00 -0.00 0.28 12 1 0.00 0.00 -0.04 -0.00 -0.00 0.09 0.00 -0.00 0.29 13 1 0.00 0.00 -0.01 -0.00 0.00 -0.11 0.00 0.00 -0.04 14 1 0.00 -0.00 0.02 -0.00 0.00 -0.23 0.00 0.00 -0.28 15 1 -0.00 -0.00 0.01 -0.00 0.00 -0.41 -0.00 0.00 -0.06 16 8 -0.00 -0.00 0.06 -0.00 -0.00 0.40 -0.00 -0.00 -0.03 17 1 -0.45 -0.20 -0.40 0.16 0.23 -0.05 -0.17 -0.26 0.11 18 1 0.45 0.20 -0.40 -0.16 -0.24 -0.05 0.17 0.26 0.11 19 1 -0.00 -0.00 0.43 0.00 0.00 -0.52 -0.00 -0.00 0.61 4 5 6 A A A Frequencies -- 125.1459 151.3479 225.0456 Red. masses -- 6.2487 4.6785 7.3728 Frc consts -- 0.0577 0.0631 0.2200 IR Inten -- 4.3808 0.3956 3.6059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.30 -0.21 0.00 -0.00 -0.00 -0.10 -0.02 -0.12 0.00 2 6 -0.10 -0.09 -0.00 -0.00 -0.00 0.06 0.22 0.04 0.00 3 7 -0.11 0.06 -0.00 -0.00 -0.00 0.25 0.18 0.18 -0.00 4 6 -0.06 0.10 0.00 -0.00 0.00 0.14 0.08 0.09 -0.00 5 6 -0.08 0.10 0.00 -0.00 0.00 -0.15 -0.09 0.13 -0.00 6 6 -0.11 0.07 0.00 -0.00 0.00 -0.26 -0.20 0.02 -0.00 7 6 -0.10 0.03 -0.00 -0.00 0.00 0.01 -0.16 -0.11 0.00 8 6 -0.08 0.02 -0.00 -0.00 0.00 0.24 0.00 -0.13 0.00 9 6 -0.04 0.06 -0.00 -0.00 0.00 0.21 0.09 -0.03 -0.00 10 35 0.17 0.02 0.00 0.00 0.00 -0.06 -0.10 0.01 0.00 11 1 -0.07 -0.01 -0.00 -0.00 -0.00 0.36 0.04 -0.25 0.00 12 1 -0.12 0.01 -0.00 -0.00 0.00 0.00 -0.23 -0.19 0.00 13 1 -0.15 0.07 0.00 -0.00 0.00 -0.52 -0.31 0.05 -0.00 14 1 -0.08 0.12 0.00 -0.00 0.00 -0.29 -0.11 0.24 -0.00 15 1 -0.18 0.09 -0.00 -0.00 0.00 0.28 0.18 0.17 -0.00 16 8 0.02 -0.16 -0.00 0.00 -0.00 0.01 0.41 -0.07 0.00 17 1 -0.30 -0.32 -0.00 0.04 0.15 -0.08 -0.02 -0.25 -0.00 18 1 -0.30 -0.32 0.00 -0.04 -0.15 -0.08 -0.02 -0.25 0.00 19 1 -0.44 -0.11 0.00 -0.00 0.00 -0.28 -0.19 0.00 0.00 7 8 9 A A A Frequencies -- 278.1528 278.3073 371.6655 Red. masses -- 4.7907 7.7885 4.4227 Frc consts -- 0.2184 0.3554 0.3600 IR Inten -- 0.9266 1.0336 4.2447 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.06 0.24 -0.04 0.00 0.28 -0.01 0.00 2 6 0.00 -0.00 0.10 0.02 -0.16 -0.00 0.03 -0.13 -0.00 3 7 0.00 -0.00 0.28 0.01 -0.18 -0.01 -0.03 -0.02 -0.00 4 6 0.00 -0.00 -0.16 0.04 -0.10 0.01 -0.07 0.04 -0.00 5 6 -0.00 -0.00 -0.23 -0.08 -0.08 0.01 -0.09 0.06 0.00 6 6 -0.00 -0.00 0.08 -0.18 -0.16 -0.00 -0.06 0.13 0.00 7 6 -0.00 -0.00 0.23 -0.18 -0.17 -0.01 -0.08 0.19 -0.00 8 6 -0.00 -0.00 -0.13 -0.07 -0.16 0.00 -0.09 0.17 0.00 9 6 0.00 -0.00 -0.28 0.03 -0.03 0.01 -0.11 0.10 0.00 10 35 0.00 0.00 0.02 0.04 0.20 -0.00 0.01 -0.06 -0.00 11 1 -0.00 -0.01 -0.13 -0.02 -0.30 0.00 -0.11 0.21 0.00 12 1 -0.00 -0.00 0.56 -0.20 -0.19 -0.02 -0.06 0.21 -0.00 13 1 -0.00 -0.00 0.26 -0.22 -0.15 -0.01 0.01 0.12 -0.00 14 1 -0.00 0.00 -0.27 -0.12 0.04 0.01 -0.08 0.05 0.00 15 1 -0.00 -0.00 0.32 -0.02 -0.17 -0.01 -0.08 -0.01 -0.00 16 8 -0.00 -0.00 -0.01 -0.10 -0.10 0.00 0.08 -0.17 -0.00 17 1 -0.01 0.16 -0.08 0.25 0.10 0.00 0.29 0.21 0.00 18 1 0.02 -0.15 -0.08 0.25 0.11 0.00 0.29 0.20 -0.00 19 1 0.01 -0.00 -0.21 0.43 -0.17 0.01 0.54 -0.20 -0.00 10 11 12 A A A Frequencies -- 407.3598 446.5795 538.7086 Red. masses -- 6.4009 3.3527 2.6421 Frc consts -- 0.6258 0.3939 0.4518 IR Inten -- 0.2711 4.7390 10.9022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.07 0.14 -0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.14 3 7 0.01 0.02 -0.00 -0.00 0.00 -0.03 -0.00 0.00 0.02 4 6 -0.21 -0.20 -0.00 -0.00 -0.00 0.13 -0.00 0.00 0.21 5 6 -0.07 -0.29 0.00 -0.00 -0.00 -0.22 0.00 0.00 0.07 6 6 0.08 -0.17 -0.00 0.00 -0.00 0.15 0.00 -0.00 -0.16 7 6 0.01 0.05 -0.00 -0.00 0.00 0.03 0.00 -0.00 0.18 8 6 -0.20 0.09 0.00 -0.00 0.00 -0.20 -0.00 -0.00 -0.11 9 6 -0.26 -0.04 -0.00 -0.00 -0.00 0.29 -0.00 -0.00 -0.10 10 35 0.04 0.05 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 11 1 -0.24 0.21 0.00 -0.00 0.00 -0.62 -0.00 -0.00 -0.21 12 1 0.15 0.19 -0.00 0.00 0.00 -0.04 0.00 -0.00 0.36 13 1 0.25 -0.21 -0.00 0.00 -0.00 0.23 -0.00 0.00 -0.45 14 1 -0.02 -0.44 0.00 -0.00 -0.00 -0.58 0.00 -0.00 -0.07 15 1 0.23 -0.06 -0.00 0.00 -0.00 -0.08 -0.00 0.00 -0.57 16 8 0.28 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 17 1 -0.06 0.01 0.00 0.01 -0.03 0.01 0.11 -0.20 0.09 18 1 -0.06 0.01 -0.00 -0.01 0.03 0.01 -0.11 0.20 0.09 19 1 -0.14 0.13 0.00 0.00 -0.00 0.03 0.00 -0.00 0.17 13 14 15 A A A Frequencies -- 546.3455 562.5997 635.1044 Red. masses -- 4.2041 1.6921 1.8677 Frc consts -- 0.7394 0.3155 0.4439 IR Inten -- 17.7175 27.1186 6.6045 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.20 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 2 6 0.18 0.02 -0.00 -0.00 0.00 0.10 0.00 -0.00 0.24 3 7 0.16 -0.10 -0.00 -0.00 0.00 -0.15 -0.00 0.00 -0.04 4 6 0.06 -0.11 0.00 -0.00 0.00 0.10 -0.00 0.00 0.01 5 6 -0.12 -0.07 0.00 0.00 0.00 0.04 0.00 0.00 0.03 6 6 -0.07 0.03 -0.00 0.00 -0.00 -0.06 0.00 -0.00 -0.03 7 6 -0.11 0.17 0.00 0.00 -0.00 0.08 0.00 -0.00 0.03 8 6 0.01 0.13 -0.00 -0.00 -0.00 -0.05 -0.00 -0.00 -0.02 9 6 0.01 0.05 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 0.01 10 35 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 1 0.03 0.08 -0.00 -0.00 -0.00 -0.13 -0.00 0.00 -0.06 12 1 -0.11 0.16 0.00 0.00 -0.00 0.13 0.00 -0.00 0.02 13 1 0.09 -0.01 -0.00 -0.00 0.00 -0.20 -0.00 -0.00 -0.13 14 1 -0.15 0.03 -0.00 0.00 -0.00 -0.04 0.00 -0.00 -0.04 15 1 0.19 -0.11 -0.00 -0.00 0.00 0.89 -0.00 0.00 -0.77 16 8 -0.14 0.19 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.10 17 1 0.00 -0.50 -0.01 -0.09 0.15 -0.07 -0.18 0.31 -0.12 18 1 0.00 -0.50 0.01 0.09 -0.15 -0.07 0.18 -0.31 -0.12 19 1 -0.33 0.05 0.00 0.00 0.00 -0.13 -0.00 0.00 -0.18 16 17 18 A A A Frequencies -- 655.9767 693.4078 721.6403 Red. masses -- 5.8933 6.1910 4.3496 Frc consts -- 1.4941 1.7538 1.3346 IR Inten -- 5.0836 12.2009 0.5120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.17 0.00 -0.16 0.22 -0.00 -0.00 0.00 0.00 2 6 -0.08 0.01 0.00 -0.05 0.00 0.00 -0.00 -0.00 0.02 3 7 -0.02 -0.11 -0.00 0.02 -0.18 -0.00 0.00 -0.00 -0.04 4 6 -0.01 -0.16 -0.00 0.25 -0.03 -0.00 0.00 -0.00 0.34 5 6 -0.29 -0.09 0.00 0.16 -0.03 0.00 0.00 -0.00 -0.14 6 6 -0.08 0.19 -0.00 -0.09 -0.24 -0.00 -0.00 -0.00 0.19 7 6 -0.02 0.13 0.00 -0.22 0.12 0.00 -0.00 0.00 -0.16 8 6 0.36 0.04 -0.00 -0.08 0.11 -0.00 0.00 0.00 0.15 9 6 0.13 -0.17 0.00 0.14 0.28 0.00 0.00 0.00 -0.29 10 35 0.01 0.01 0.00 -0.01 -0.03 0.00 -0.00 -0.00 0.00 11 1 0.37 0.01 -0.00 0.02 -0.18 -0.00 0.00 -0.00 0.40 12 1 -0.25 -0.12 0.00 -0.07 0.29 0.00 -0.00 0.00 -0.30 13 1 0.16 0.13 -0.00 -0.02 -0.25 -0.00 0.00 -0.00 0.06 14 1 -0.28 -0.12 -0.00 0.06 0.29 0.00 -0.00 0.00 -0.64 15 1 0.05 -0.13 -0.00 -0.01 -0.17 -0.00 0.00 -0.00 -0.15 16 8 0.08 -0.09 -0.00 0.08 -0.07 -0.00 0.00 -0.00 -0.01 17 1 -0.11 0.28 0.01 -0.15 0.27 0.01 -0.01 0.02 -0.01 18 1 -0.11 0.28 -0.01 -0.15 0.27 -0.01 0.01 -0.02 -0.01 19 1 -0.00 0.09 -0.00 -0.12 0.20 -0.00 -0.00 0.00 -0.00 19 20 21 A A A Frequencies -- 763.4839 849.4195 881.6533 Red. masses -- 1.2283 4.7854 1.3580 Frc consts -- 0.4218 2.0343 0.6219 IR Inten -- 65.1917 1.0109 1.6293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.04 -0.12 0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.01 -0.08 -0.00 -0.00 -0.00 -0.00 0.01 3 7 0.00 0.00 -0.02 -0.02 0.35 0.00 0.00 0.00 -0.01 4 6 0.00 -0.00 0.07 0.00 0.05 -0.00 0.00 -0.00 0.06 5 6 -0.00 -0.00 -0.03 -0.06 -0.17 -0.00 0.00 0.00 -0.10 6 6 -0.00 -0.00 -0.06 -0.02 -0.27 -0.00 0.00 0.00 -0.07 7 6 -0.00 0.00 -0.08 -0.08 0.10 0.00 -0.00 -0.00 0.04 8 6 -0.00 0.00 -0.06 0.17 0.07 -0.00 0.00 0.00 0.10 9 6 0.00 0.00 0.03 0.10 0.03 -0.00 -0.00 -0.00 -0.04 10 35 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 11 1 0.00 -0.00 0.44 0.23 -0.11 -0.00 -0.00 0.00 -0.58 12 1 0.00 -0.00 0.68 -0.01 0.17 -0.00 -0.00 -0.00 -0.23 13 1 0.00 -0.00 0.52 0.26 -0.34 0.00 0.00 -0.00 0.48 14 1 0.00 -0.00 0.24 -0.07 -0.14 0.00 0.00 -0.00 0.59 15 1 0.00 -0.00 -0.04 -0.08 0.37 0.00 0.00 -0.00 -0.05 16 8 0.00 -0.00 -0.01 -0.07 -0.03 0.00 -0.00 -0.00 -0.00 17 1 -0.01 0.01 -0.00 0.07 0.11 0.02 -0.00 0.00 -0.00 18 1 0.01 -0.01 -0.00 0.07 0.11 -0.02 0.00 -0.00 -0.00 19 1 -0.00 0.00 -0.00 0.31 -0.31 0.00 -0.00 0.00 0.00 22 23 24 A A A Frequencies -- 958.0991 964.5531 996.4488 Red. masses -- 1.3559 6.1693 1.2979 Frc consts -- 0.7333 3.3817 0.7593 IR Inten -- 2.9604 2.8818 0.7988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.15 0.18 -0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.12 -0.22 0.00 0.00 -0.00 -0.00 3 7 0.00 0.00 -0.01 0.37 0.18 0.00 -0.00 0.00 0.01 4 6 0.00 -0.00 0.03 0.09 -0.02 -0.00 0.00 0.00 -0.01 5 6 -0.00 0.00 -0.08 -0.08 -0.03 0.00 -0.00 -0.00 0.09 6 6 0.00 0.00 0.01 0.03 0.07 -0.00 -0.00 0.00 -0.12 7 6 0.00 0.00 0.11 0.06 -0.00 -0.00 0.00 -0.00 0.06 8 6 -0.00 -0.00 -0.11 -0.17 -0.02 0.00 -0.00 -0.00 -0.01 9 6 -0.00 -0.00 0.02 -0.06 -0.07 0.00 -0.00 0.00 -0.01 10 35 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 0.00 0.00 0.65 -0.23 0.14 -0.00 0.00 -0.00 0.13 12 1 0.00 0.00 -0.59 0.14 0.10 0.00 0.00 0.00 -0.37 13 1 0.00 0.00 -0.05 0.08 0.06 -0.00 0.00 -0.00 0.69 14 1 0.00 -0.00 0.44 -0.06 -0.09 -0.00 -0.00 0.00 -0.58 15 1 0.00 0.00 -0.01 0.35 0.20 0.00 -0.00 0.00 0.01 16 8 -0.00 -0.00 -0.00 -0.19 -0.17 -0.00 -0.00 -0.00 0.00 17 1 0.00 -0.00 0.00 -0.14 0.34 0.01 -0.00 0.00 -0.00 18 1 -0.00 0.00 0.00 -0.14 0.34 -0.01 0.00 -0.00 -0.00 19 1 -0.00 0.00 0.00 -0.08 0.14 -0.00 -0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1018.5820 1033.1701 1052.8944 Red. masses -- 1.6328 7.5158 1.6973 Frc consts -- 0.9981 4.7268 1.1086 IR Inten -- 18.7738 46.1673 5.8205 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.13 0.00 -0.00 -0.03 -0.00 0.00 -0.00 -0.17 2 6 0.06 -0.06 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.18 3 7 -0.06 0.03 -0.00 -0.03 -0.01 -0.00 -0.00 0.00 -0.02 4 6 -0.03 0.04 -0.00 0.06 -0.00 0.00 -0.00 0.00 -0.01 5 6 -0.03 -0.01 -0.00 -0.39 -0.13 -0.00 0.00 0.00 0.00 6 6 -0.01 -0.06 0.00 0.02 0.04 0.00 -0.00 -0.00 -0.00 7 6 0.02 -0.01 -0.00 0.30 -0.24 -0.00 0.00 0.00 0.00 8 6 0.05 0.01 0.00 -0.08 -0.02 0.00 0.00 0.00 0.00 9 6 -0.00 0.01 0.00 0.16 0.48 -0.00 -0.00 -0.00 0.00 10 35 0.00 -0.00 0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 11 1 0.04 0.04 -0.00 -0.05 -0.05 0.00 0.00 0.00 -0.00 12 1 0.03 0.00 0.00 0.36 -0.20 -0.00 0.00 0.00 0.00 13 1 0.00 -0.06 -0.00 0.05 0.02 -0.00 -0.00 -0.00 0.01 14 1 -0.03 0.00 0.00 -0.42 -0.10 0.00 -0.00 0.00 -0.02 15 1 -0.22 0.09 0.00 -0.16 0.03 -0.00 -0.00 0.00 0.02 16 8 -0.02 -0.06 0.00 0.02 0.02 -0.00 -0.00 0.00 -0.03 17 1 -0.02 -0.37 -0.07 0.01 0.04 0.01 0.41 -0.45 0.17 18 1 -0.02 -0.37 0.07 0.01 0.04 -0.01 -0.41 0.45 0.17 19 1 -0.52 0.57 0.00 0.07 -0.08 0.00 0.00 -0.00 0.37 28 29 30 A A A Frequencies -- 1069.6789 1147.1022 1188.0724 Red. masses -- 1.9789 1.6069 1.1151 Frc consts -- 1.3340 1.2458 0.9274 IR Inten -- 6.8321 0.4106 1.3409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 2 6 0.01 0.00 -0.00 -0.02 0.02 -0.00 0.00 0.00 -0.00 3 7 0.02 -0.03 0.00 -0.04 -0.02 -0.00 -0.01 0.01 0.00 4 6 0.00 0.01 0.00 0.07 0.02 -0.00 0.02 -0.01 -0.00 5 6 -0.04 0.08 0.00 -0.08 0.04 0.00 -0.01 0.02 0.00 6 6 -0.10 -0.15 -0.00 0.04 -0.02 -0.00 0.06 -0.01 0.00 7 6 0.12 -0.05 0.00 0.03 0.08 -0.00 -0.04 -0.04 -0.00 8 6 0.08 0.12 -0.00 -0.09 -0.09 0.00 -0.02 0.02 -0.00 9 6 -0.06 -0.07 0.00 0.03 -0.11 -0.00 -0.00 -0.01 -0.00 10 35 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 1 -0.07 0.59 0.00 -0.04 -0.27 -0.00 -0.12 0.31 0.00 12 1 0.25 0.07 -0.00 0.41 0.51 0.00 -0.40 -0.44 -0.00 13 1 -0.39 -0.09 0.00 0.40 -0.10 -0.00 0.61 -0.14 -0.00 14 1 -0.17 0.51 0.00 -0.22 0.46 0.00 -0.12 0.36 0.00 15 1 0.05 -0.05 -0.00 -0.10 0.01 -0.00 -0.03 0.01 0.00 16 8 0.00 0.01 0.00 0.02 0.01 0.00 0.00 -0.00 0.00 17 1 -0.00 0.08 0.02 0.01 -0.04 -0.00 0.00 -0.00 0.00 18 1 -0.00 0.08 -0.02 0.01 -0.04 0.00 0.00 -0.00 -0.00 19 1 0.08 -0.08 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1238.2829 1263.3322 1310.9509 Red. masses -- 3.0754 1.9612 2.3925 Frc consts -- 2.7784 1.8442 2.4225 IR Inten -- 75.8362 33.1150 2.0884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.00 -0.00 -0.02 -0.02 -0.00 -0.01 0.00 0.00 2 6 0.28 -0.14 -0.00 0.07 -0.03 -0.00 0.01 -0.02 -0.00 3 7 -0.04 -0.08 -0.00 -0.09 0.01 -0.00 0.01 -0.05 -0.00 4 6 -0.14 0.13 0.00 0.19 0.04 -0.00 -0.10 0.05 0.00 5 6 -0.02 0.03 0.00 0.01 -0.11 -0.00 -0.08 0.13 0.00 6 6 0.02 -0.06 -0.00 -0.07 0.05 0.00 0.07 -0.06 -0.00 7 6 0.00 0.01 -0.00 0.02 0.05 0.00 -0.10 -0.08 0.00 8 6 0.09 -0.03 -0.00 -0.04 -0.05 0.00 -0.06 0.07 0.00 9 6 -0.08 0.04 0.00 0.00 -0.07 -0.00 0.22 -0.07 -0.00 10 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.23 -0.43 -0.00 -0.25 0.56 0.00 -0.19 0.46 0.00 12 1 -0.02 -0.02 -0.00 -0.05 -0.02 0.00 0.22 0.28 -0.00 13 1 0.30 -0.13 -0.00 -0.10 0.06 0.00 0.16 -0.08 -0.00 14 1 -0.02 0.00 0.00 0.07 -0.31 0.00 0.17 -0.66 -0.00 15 1 -0.38 0.04 -0.00 -0.60 0.18 -0.00 0.02 -0.05 -0.00 16 8 -0.01 0.07 0.00 0.02 0.05 0.00 0.01 0.02 0.00 17 1 0.01 0.39 0.08 0.03 0.11 0.03 -0.00 0.03 0.00 18 1 0.02 0.39 -0.08 0.03 0.11 -0.03 -0.00 0.03 -0.00 19 1 0.05 -0.09 -0.00 0.00 -0.02 -0.00 -0.01 0.00 -0.00 34 35 36 A A A Frequencies -- 1322.8590 1402.1141 1464.8384 Red. masses -- 3.3895 1.2345 2.0494 Frc consts -- 3.4947 1.4300 2.5910 IR Inten -- 192.5919 37.7290 139.0375 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.09 -0.10 0.00 -0.01 -0.01 0.00 2 6 -0.14 0.04 -0.00 -0.03 0.01 0.00 0.07 0.00 0.00 3 7 0.13 -0.12 -0.00 0.01 -0.01 -0.00 -0.07 0.05 0.00 4 6 0.02 0.31 0.00 -0.00 0.00 -0.00 -0.06 -0.09 -0.00 5 6 -0.03 -0.05 -0.00 0.00 -0.00 0.00 0.09 -0.02 -0.00 6 6 -0.13 -0.04 -0.00 -0.01 0.00 0.00 -0.10 0.08 0.00 7 6 0.06 0.07 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 8 6 0.07 -0.12 -0.00 0.00 -0.00 0.00 0.09 -0.14 -0.00 9 6 -0.12 0.02 0.00 -0.00 0.00 0.00 0.00 0.11 0.00 10 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.03 0.20 -0.00 0.00 0.00 0.00 -0.12 0.51 0.00 12 1 -0.04 -0.05 -0.00 0.00 -0.00 0.00 0.33 0.40 0.00 13 1 0.53 -0.21 -0.00 0.01 -0.00 0.00 0.36 -0.01 -0.00 14 1 0.10 -0.45 -0.00 -0.00 0.01 -0.00 0.04 0.15 0.00 15 1 0.34 -0.19 -0.00 0.02 -0.01 -0.00 0.41 -0.12 -0.00 16 8 0.02 -0.01 0.00 0.01 0.01 -0.00 -0.02 -0.02 -0.00 17 1 -0.03 -0.17 -0.03 -0.34 0.41 -0.31 0.06 0.06 0.05 18 1 -0.03 -0.17 0.03 -0.34 0.41 0.31 0.06 0.06 -0.05 19 1 0.07 -0.04 0.00 -0.38 0.24 -0.00 -0.06 0.04 -0.00 37 38 39 A A A Frequencies -- 1472.0540 1489.7901 1493.7435 Red. masses -- 1.0443 1.1029 2.2761 Frc consts -- 1.3333 1.4422 2.9922 IR Inten -- 6.6919 9.3169 20.8941 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.01 0.06 0.00 0.01 0.00 0.00 2 6 0.00 -0.00 -0.03 0.05 -0.03 0.00 -0.04 0.00 0.00 3 7 -0.00 0.00 0.00 -0.02 0.01 -0.00 0.02 0.02 -0.00 4 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.12 -0.12 -0.00 5 6 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.12 0.00 6 6 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.11 0.03 0.00 7 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.14 -0.00 8 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.05 0.11 -0.00 9 6 -0.00 0.00 0.00 0.01 0.01 0.00 -0.14 -0.00 0.00 10 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 0.00 -0.02 0.05 0.00 0.19 -0.27 -0.00 12 1 0.00 0.00 0.00 0.02 0.03 0.00 0.29 0.16 -0.00 13 1 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.55 -0.12 -0.00 14 1 0.00 0.00 -0.00 -0.01 0.04 0.00 0.19 -0.39 -0.00 15 1 0.00 -0.00 0.02 -0.03 0.01 0.00 -0.37 0.15 0.00 16 8 -0.00 0.00 0.00 0.00 0.02 -0.00 0.01 0.01 -0.00 17 1 0.13 0.48 0.05 -0.45 -0.22 -0.32 -0.03 -0.04 -0.03 18 1 -0.13 -0.48 0.05 -0.45 -0.22 0.32 -0.03 -0.04 0.03 19 1 -0.00 -0.00 0.71 0.46 -0.28 -0.00 0.04 -0.03 -0.00 40 41 42 A A A Frequencies -- 1556.4095 1611.5034 1630.5698 Red. masses -- 2.1487 4.1680 5.4467 Frc consts -- 3.0668 6.3773 8.5322 IR Inten -- 383.4691 37.8081 89.1820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 2 6 0.10 0.00 0.00 -0.07 -0.01 -0.00 0.03 0.05 0.00 3 7 -0.16 0.04 0.00 0.11 0.01 -0.00 -0.07 0.01 0.00 4 6 0.09 -0.03 -0.00 -0.14 -0.23 -0.00 0.21 -0.04 -0.00 5 6 -0.02 0.09 0.00 0.01 0.22 0.00 -0.19 0.19 0.00 6 6 -0.10 -0.05 0.00 -0.08 -0.11 -0.00 0.32 -0.11 -0.00 7 6 0.13 0.07 -0.00 0.15 0.23 0.00 -0.16 0.04 0.00 8 6 -0.08 0.04 0.00 -0.02 -0.21 -0.00 0.15 -0.19 -0.00 9 6 0.03 -0.05 -0.00 0.05 0.09 -0.00 -0.25 0.09 0.00 10 35 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 -0.22 -0.00 -0.16 0.19 0.00 -0.01 0.31 0.00 12 1 -0.17 -0.28 -0.00 -0.27 -0.23 0.00 -0.07 0.16 0.00 13 1 0.12 -0.12 -0.00 0.03 -0.15 -0.00 -0.45 0.06 0.00 14 1 0.12 -0.35 -0.00 0.16 -0.20 -0.00 -0.03 -0.38 -0.00 15 1 0.71 -0.26 -0.00 -0.61 0.25 0.00 0.31 -0.13 -0.00 16 8 -0.02 -0.02 -0.00 0.02 0.02 0.00 -0.02 -0.03 -0.00 17 1 -0.03 0.04 -0.02 0.01 -0.04 0.00 -0.00 0.02 -0.00 18 1 -0.03 0.04 0.02 0.01 -0.04 -0.00 -0.00 0.02 0.00 19 1 0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 43 44 45 A A A Frequencies -- 1746.4597 3043.8891 3113.7354 Red. masses -- 7.6350 1.0347 1.1006 Frc consts -- 13.7206 5.6486 6.2871 IR Inten -- 219.6527 6.4647 2.9649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.02 -0.04 0.00 -0.00 -0.00 -0.09 2 6 0.25 0.57 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 7 0.04 -0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 35 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 1 0.00 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.04 -0.11 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 -0.58 0.15 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 8 -0.17 -0.34 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 17 1 -0.07 0.05 -0.05 -0.32 0.00 0.44 -0.42 0.01 0.55 18 1 -0.07 0.05 0.05 -0.32 0.00 -0.45 0.43 -0.01 0.57 19 1 0.16 -0.16 0.00 0.38 0.51 0.00 0.01 0.02 -0.02 46 47 48 A A A Frequencies -- 3116.5984 3173.4997 3187.5827 Red. masses -- 1.1038 1.0870 1.0921 Frc consts -- 6.3171 6.4501 6.5380 IR Inten -- 13.6058 2.6626 9.3050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 7 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 -0.01 -0.06 -0.00 -0.01 -0.05 -0.00 7 6 -0.00 -0.00 -0.00 -0.04 0.04 0.00 0.04 -0.04 -0.00 8 6 0.00 0.00 0.00 0.01 0.00 -0.00 -0.04 -0.01 0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 0.00 -0.00 0.00 -0.18 -0.06 0.00 0.42 0.14 -0.00 12 1 -0.00 0.00 -0.00 0.46 -0.42 -0.00 -0.47 0.42 0.00 13 1 -0.00 -0.00 0.00 0.17 0.73 0.00 0.14 0.61 0.00 14 1 -0.00 0.00 0.00 -0.07 -0.02 -0.00 -0.06 -0.02 -0.00 15 1 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 1 0.26 -0.02 -0.38 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 0.24 -0.02 0.35 0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 0.45 0.62 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 3201.3388 3239.6134 3587.3177 Red. masses -- 1.0949 1.0918 1.0765 Frc consts -- 6.6116 6.7515 8.1619 IR Inten -- 3.9153 10.0275 60.0487 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 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.07 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 -0.08 -0.03 -0.00 -0.00 0.00 0.00 6 6 0.01 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 7 6 -0.03 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.07 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 35 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.83 0.28 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 12 1 0.34 -0.31 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 1 -0.04 -0.15 -0.00 0.02 0.09 0.00 0.00 0.00 0.00 14 1 0.03 0.01 0.00 0.95 0.30 0.00 -0.00 -0.00 0.00 15 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.32 0.94 -0.00 16 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 17 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 1 -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 0.01 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 7 and mass 14.00307 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 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 35 and mass 78.91834 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 212.97893 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1912.023143 2793.039228 4693.919171 X 0.980081 -0.198600 0.000001 Y 0.198600 0.980081 -0.000000 Z -0.000001 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04530 0.03101 0.01845 Rotational constants (GHZ): 0.94389 0.64616 0.38448 Zero-point vibrational energy 379114.0 (Joules/Mol) 90.61043 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.31 64.23 119.75 180.06 217.76 (Kelvin) 323.79 400.20 400.42 534.74 586.10 642.53 775.08 786.07 809.46 913.77 943.80 997.66 1038.28 1098.48 1222.13 1268.50 1378.49 1387.78 1433.67 1465.51 1486.50 1514.88 1539.03 1650.42 1709.37 1781.61 1817.65 1886.17 1903.30 2017.33 2107.58 2117.96 2143.48 2149.16 2239.33 2318.59 2346.03 2512.77 4379.48 4479.97 4484.09 4565.96 4586.22 4606.01 4661.08 5161.35 Zero-point correction= 0.144397 (Hartree/Particle) Thermal correction to Energy= 0.155030 Thermal correction to Enthalpy= 0.155974 Thermal correction to Gibbs Free Energy= 0.105434 Sum of electronic and zero-point Energies= -3013.796856 Sum of electronic and thermal Energies= -3013.786223 Sum of electronic and thermal Enthalpies= -3013.785279 Sum of electronic and thermal Free Energies= -3013.835819 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.283 38.292 106.370 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.972 Rotational 0.889 2.981 31.595 Vibrational 95.505 32.331 32.804 Vibration 1 0.593 1.984 5.965 Vibration 2 0.595 1.980 5.042 Vibration 3 0.600 1.961 3.813 Vibration 4 0.610 1.928 3.019 Vibration 5 0.619 1.901 2.655 Vibration 6 0.650 1.803 1.918 Vibration 7 0.679 1.714 1.545 Vibration 8 0.679 1.714 1.544 Vibration 9 0.743 1.530 1.073 Vibration 10 0.772 1.454 0.936 Vibration 11 0.806 1.368 0.806 Vibration 12 0.894 1.164 0.568 Vibration 13 0.902 1.148 0.552 Vibration 14 0.918 1.112 0.519 Q Log10(Q) Ln(Q) Total Bot 0.318976D-48 -48.496242 -111.666723 Total V=0 0.834962D+18 17.921667 41.266163 Vib (Bot) 0.145680D-62 -62.836599 -144.686616 Vib (Bot) 1 0.739049D+01 0.868673 2.000194 Vib (Bot) 2 0.463328D+01 0.665888 1.533265 Vib (Bot) 3 0.247307D+01 0.393237 0.905462 Vib (Bot) 4 0.163097D+01 0.212445 0.489173 Vib (Bot) 5 0.133923D+01 0.126855 0.292094 Vib (Bot) 6 0.877071D+00 -0.056965 -0.131167 Vib (Bot) 7 0.691880D+00 -0.159969 -0.368342 Vib (Bot) 8 0.691440D+00 -0.160245 -0.368979 Vib (Bot) 9 0.489288D+00 -0.310435 -0.714804 Vib (Bot) 10 0.435170D+00 -0.361341 -0.832019 Vib (Bot) 11 0.385065D+00 -0.414466 -0.954343 Vib (Bot) 12 0.294460D+00 -0.530974 -1.222612 Vib (Bot) 13 0.288247D+00 -0.540236 -1.243939 Vib (Bot) 14 0.275557D+00 -0.559788 -1.288960 Vib (V=0) 0.381337D+04 3.581309 8.246270 Vib (V=0) 1 0.790739D+01 0.898033 2.067797 Vib (V=0) 2 0.516018D+01 0.712665 1.640971 Vib (V=0) 3 0.302311D+01 0.480454 1.106287 Vib (V=0) 4 0.220589D+01 0.343583 0.791130 Vib (V=0) 5 0.192952D+01 0.285450 0.657272 Vib (V=0) 6 0.150958D+01 0.178856 0.411832 Vib (V=0) 7 0.135364D+01 0.131503 0.302796 Vib (V=0) 8 0.135328D+01 0.131388 0.302532 Vib (V=0) 9 0.119957D+01 0.079027 0.181966 Vib (V=0) 10 0.116285D+01 0.065524 0.150876 Vib (V=0) 11 0.113109D+01 0.053497 0.123182 Vib (V=0) 12 0.108026D+01 0.033530 0.077206 Vib (V=0) 13 0.107714D+01 0.032271 0.074306 Vib (V=0) 14 0.107090D+01 0.029751 0.068503 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122168D+09 8.086959 18.620911 Rotational 0.179225D+07 6.253398 14.398982 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007664 0.000010282 -0.000002659 2 6 -0.000001728 0.000003498 -0.000003984 3 7 -0.000001090 0.000003744 -0.000001676 4 6 0.000002491 -0.000002773 0.000002128 5 6 0.000001049 0.000000793 -0.000001611 6 6 -0.000003124 0.000000527 -0.000001349 7 6 0.000001189 -0.000001023 -0.000000418 8 6 -0.000000124 0.000001203 0.000002226 9 6 -0.000003170 0.000000211 -0.000001186 10 35 -0.000000092 -0.000000505 0.000000892 11 1 -0.000000596 -0.000000223 0.000000558 12 1 -0.000001213 0.000000695 0.000000421 13 1 -0.000000726 -0.000000027 -0.000000154 14 1 -0.000001805 -0.000001086 -0.000000894 15 1 0.000000746 -0.000002066 0.000000251 16 8 0.000003025 -0.000002620 0.000003823 17 1 -0.000001512 -0.000004463 -0.000001003 18 1 -0.000001165 -0.000002421 0.000001678 19 1 0.000000181 -0.000003746 0.000002958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010282 RMS 0.000002572 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007229 RMS 0.000001933 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 --- 0.00007 0.00274 0.00703 0.01259 0.01610 Eigenvalues --- 0.01733 0.01949 0.02193 0.02309 0.02450 Eigenvalues --- 0.02674 0.02806 0.02906 0.03902 0.05286 Eigenvalues --- 0.05745 0.10915 0.11453 0.12142 0.12243 Eigenvalues --- 0.12373 0.12726 0.13872 0.13892 0.14496 Eigenvalues --- 0.18560 0.19000 0.19594 0.21651 0.22208 Eigenvalues --- 0.22859 0.23142 0.27748 0.31996 0.33742 Eigenvalues --- 0.33862 0.34509 0.35378 0.35695 0.35865 Eigenvalues --- 0.36136 0.36431 0.39154 0.40651 0.44160 Eigenvalues --- 0.45716 0.46058 0.48549 0.51394 0.57883 Eigenvalues --- 0.80553 Angle between quadratic step and forces= 85.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026650 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86727 -0.00000 0.00000 -0.00001 -0.00001 2.86726 R2 2.06156 0.00000 0.00000 0.00003 0.00003 2.06159 R3 2.06160 -0.00000 0.00000 -0.00002 -0.00002 2.06159 R4 2.06112 -0.00000 0.00000 -0.00001 -0.00001 2.06112 R5 2.60467 -0.00000 0.00000 -0.00000 -0.00000 2.60466 R6 2.29864 -0.00000 0.00000 0.00000 0.00000 2.29864 R7 2.64815 -0.00000 0.00000 0.00000 0.00000 2.64815 R8 1.90774 0.00000 0.00000 0.00000 0.00000 1.90774 R9 2.64907 -0.00000 0.00000 -0.00000 -0.00000 2.64907 R10 2.65275 -0.00000 0.00000 -0.00001 -0.00001 2.65274 R11 2.62257 -0.00000 0.00000 -0.00000 -0.00000 2.62257 R12 2.03754 0.00000 0.00000 0.00000 0.00000 2.03754 R13 2.62544 0.00000 0.00000 0.00001 0.00001 2.62544 R14 2.04685 -0.00000 0.00000 -0.00000 -0.00000 2.04685 R15 2.62600 -0.00000 0.00000 -0.00000 -0.00000 2.62600 R16 2.04591 -0.00000 0.00000 0.00000 0.00000 2.04591 R17 2.61618 0.00000 0.00000 0.00000 0.00000 2.61618 R18 2.04387 -0.00000 0.00000 -0.00000 -0.00000 2.04387 R19 3.64528 -0.00000 0.00000 -0.00000 -0.00000 3.64528 A1 1.89281 -0.00000 0.00000 -0.00002 -0.00002 1.89279 A2 1.89278 -0.00000 0.00000 0.00001 0.00001 1.89279 A3 1.99071 -0.00000 0.00000 -0.00002 -0.00002 1.99070 A4 1.87628 0.00000 0.00000 -0.00001 -0.00001 1.87627 A5 1.90405 0.00000 0.00000 -0.00003 -0.00003 1.90401 A6 1.90394 0.00000 0.00000 0.00007 0.00007 1.90401 A7 1.99595 -0.00000 0.00000 -0.00000 -0.00000 1.99594 A8 2.12028 0.00001 0.00000 0.00002 0.00002 2.12030 A9 2.16696 -0.00001 0.00000 -0.00002 -0.00002 2.16694 A10 2.25525 -0.00001 0.00000 -0.00002 -0.00002 2.25523 A11 2.02977 0.00000 0.00000 0.00001 0.00001 2.02978 A12 1.99817 0.00000 0.00000 0.00000 0.00000 1.99817 A13 2.14911 -0.00001 0.00000 -0.00001 -0.00001 2.14910 A14 2.08288 0.00000 0.00000 0.00000 0.00000 2.08288 A15 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 A16 2.10348 -0.00000 0.00000 -0.00000 -0.00000 2.10347 A17 2.06580 -0.00000 0.00000 0.00000 0.00000 2.06580 A18 2.11391 0.00000 0.00000 0.00000 0.00000 2.11391 A19 2.11168 -0.00000 0.00000 -0.00000 -0.00000 2.11168 A20 2.07541 0.00000 0.00000 0.00000 0.00000 2.07542 A21 2.09609 0.00000 0.00000 -0.00000 -0.00000 2.09609 A22 2.08300 0.00000 0.00000 0.00000 0.00000 2.08300 A23 2.10987 -0.00000 0.00000 -0.00000 -0.00000 2.10987 A24 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A25 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A26 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A27 2.08855 0.00000 0.00000 -0.00000 -0.00000 2.08855 A28 2.12841 -0.00000 0.00000 0.00000 0.00000 2.12841 A29 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A30 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 D1 2.12607 -0.00000 0.00000 -0.00073 -0.00073 2.12534 D2 -1.01559 0.00000 0.00000 -0.00066 -0.00066 -1.01625 D3 -2.12456 -0.00000 0.00000 -0.00075 -0.00075 -2.12531 D4 1.01696 -0.00000 0.00000 -0.00068 -0.00068 1.01628 D5 0.00067 0.00000 0.00000 -0.00066 -0.00066 0.00001 D6 -3.14099 0.00000 0.00000 -0.00059 -0.00059 -3.14158 D7 3.14141 0.00000 0.00000 0.00018 0.00018 3.14159 D8 0.00005 -0.00000 0.00000 -0.00005 -0.00005 -0.00000 D9 -0.00010 -0.00000 0.00000 0.00010 0.00010 -0.00000 D10 -3.14146 -0.00000 0.00000 -0.00013 -0.00013 -3.14159 D11 0.00017 -0.00000 0.00000 -0.00017 -0.00017 0.00000 D12 -3.14147 -0.00000 0.00000 -0.00013 -0.00013 -3.14159 D13 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 D14 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D15 3.14154 0.00000 0.00000 0.00006 0.00006 3.14159 D16 -0.00007 0.00000 0.00000 0.00007 0.00007 -0.00000 D17 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D18 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D19 -3.14153 -0.00000 0.00000 -0.00006 -0.00006 -3.14159 D20 0.00007 -0.00000 0.00000 -0.00007 -0.00007 0.00000 D21 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 D22 -3.14156 -0.00000 0.00000 -0.00003 -0.00003 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D24 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D25 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D26 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D27 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 -3.14159 D29 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D30 0.00002 -0.00000 0.00000 -0.00002 -0.00002 0.00000 D31 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D32 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D33 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D34 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001269 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-1.186806D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5173 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,18) 1.091 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3783 -DE/DX = 0.0 ! ! R6 R(2,16) 1.2164 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4013 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0095 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4018 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4038 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3878 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0782 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3893 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0831 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3896 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0826 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3844 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0816 -DE/DX = 0.0 ! ! R19 R(9,10) 1.929 -DE/DX = 0.0 ! ! A1 A(2,1,17) 108.4501 -DE/DX = 0.0 ! ! A2 A(2,1,18) 108.4483 -DE/DX = 0.0 ! ! A3 A(2,1,19) 114.0595 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.5027 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.0938 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.0876 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.3594 -DE/DX = 0.0 ! ! A8 A(1,2,16) 121.4829 -DE/DX = 0.0 ! ! A9 A(3,2,16) 124.1577 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.2163 -DE/DX = 0.0 ! ! A11 A(2,3,15) 116.2972 -DE/DX = 0.0 ! ! A12 A(4,3,15) 114.4865 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.135 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.3401 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.5249 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.5203 -DE/DX = 0.0 ! ! A17 A(4,5,14) 118.3615 -DE/DX = 0.0 ! ! A18 A(6,5,14) 121.1183 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.9905 -DE/DX = 0.0 ! ! A20 A(5,6,13) 118.9124 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.0971 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.3473 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.8867 -DE/DX = 0.0 ! ! A24 A(8,7,12) 119.766 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.6678 -DE/DX = 0.0 ! ! A26 A(7,8,11) 120.6672 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.665 -DE/DX = 0.0 ! ! A28 A(4,9,8) 121.9492 -DE/DX = 0.0 ! ! A29 A(4,9,10) 120.1994 -DE/DX = 0.0 ! ! A30 A(8,9,10) 117.8514 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 121.8151 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) -58.1892 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -121.7285 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) 58.2673 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 0.0386 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) -179.9656 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.9898 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 0.0031 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) -0.0059 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) -179.9926 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0096 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -179.9927 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) -180.0035 -DE/DX = 0.0 ! ! D14 D(15,3,4,9) -0.0058 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.9967 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) -0.004 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) -0.001 -DE/DX = 0.0 ! ! D18 D(9,4,5,14) 179.9983 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) -179.9965 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.0039 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0013 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 180.0017 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 180.0001 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) 180.0008 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) 0.0008 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0006 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) -179.9988 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) -179.9994 -DE/DX = 0.0 ! ! D30 D(13,6,7,12) 0.0011 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -0.0004 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) -180.0009 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) -180.0009 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) -0.0015 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) -0.0006 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) 179.999 -DE/DX = 0.0 ! ! D37 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D38 D(11,8,9,10) -0.0005 -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 0.756385D+00 0.192254D+01 0.641290D+01 x 0.718212D+00 0.182551D+01 0.608926D+01 y -0.483886D-01 -0.122991D+00 -0.410255D+00 z -0.232268D+00 -0.590367D+00 -0.196925D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.130242D+03 0.192998D+02 0.214739D+02 aniso 0.837991D+02 0.124177D+02 0.138166D+02 xx 0.151336D+03 0.224257D+02 0.249520D+02 yx -0.407975D+01 -0.604556D+00 -0.672659D+00 yy 0.755910D+02 0.112014D+02 0.124633D+02 zx 0.617694D+01 0.915328D+00 0.101844D+01 zy 0.266923D+01 0.395539D+00 0.440097D+00 zz 0.163797D+03 0.242723D+02 0.270066D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00636033 -0.03083599 -0.00263401 6 2.73220963 0.05567786 -0.84760584 7 4.45720206 0.11034706 1.10321490 6 7.10194116 0.19358111 0.99775303 6 8.45979626 0.23626893 -1.27644856 6 11.08102510 0.31889505 -1.26123842 6 12.41910929 0.36118543 0.99722562 6 11.10697543 0.31991175 3.27153814 6 8.49213655 0.23747591 3.25662222 35 6.77163639 0.18330783 6.46988336 1 12.10790431 0.35152153 5.05326769 1 14.46398428 0.42567962 1.00538322 1 12.08050019 0.35031281 -3.04720036 1 7.41743937 0.20330113 -3.02686826 1 3.73661352 0.08760030 2.86947952 8 3.30139414 0.07337010 -3.07459444 1 -0.98568511 1.60075446 -0.79564531 1 -0.87984129 -1.72271803 -0.79305531 1 -0.25462014 -0.03727048 2.04347226 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.756385D+00 0.192254D+01 0.641290D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.756385D+00 0.192254D+01 0.641290D+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 0.130242D+03 0.192998D+02 0.214739D+02 aniso 0.837991D+02 0.124177D+02 0.138166D+02 xx 0.166165D+03 0.246231D+02 0.273969D+02 yx 0.286788D+01 0.424976D+00 0.472849D+00 yy 0.753603D+02 0.111673D+02 0.124252D+02 zx 0.127331D+01 0.188685D+00 0.209940D+00 zy 0.438048D-01 0.649119D-02 0.722243D-02 zz 0.149200D+03 0.221091D+02 0.245997D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-311+G(2d,p)\C8H8Br1N1O1\BESSELMAN\ 24-Sep-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-311+G(2d,p) Freq\\C8H8ONBr ortho-bromoacetanilide 2 C1\\0,1\C,-0.001 6092444,0.0161993597,-0.003811759\C,0.0212390946,0.0665159835,1.512474 6108\N,1.2832909668,0.0140577106,2.064079233\C,1.6623993217,0.03876207 32,3.4129384384\C,0.7415282012,0.1266261862,4.4662192126\C,1.177426342 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THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 1 hours 10 minutes 50.1 seconds. Elapsed time: 0 days 1 hours 11 minutes 3.1 seconds. File lengths (MBytes): RWF= 257 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 24 10:55:05 2024.