Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/700539/Gau-6109.inp" -scrdir="/scratch/webmo-13362/700539/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6110. 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 15-Mar-2022 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #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; -------------------------------------------------- C6H5O2NBr(+1) meta-nitro arenium from bromobenzene -------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 Br 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 3 A9 4 D8 0 N 1 B11 2 A10 3 D9 0 O 12 B12 1 A11 2 D10 0 O 12 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.54582 B2 1.54471 B3 1.34301 B4 1.34317 B5 1.3431 B6 1.10446 B7 1.9 B8 1.1 B9 1.10292 B10 1.09157 B11 1.52 B12 1.258 B13 1.48 B14 1.11609 A1 118.26487 A2 120.14513 A3 122.16898 A4 123.84461 A5 118.82512 A6 116.98407 A7 119.33416 A8 121.54757 A9 120.73665 A10 108.96382 A11 120.00004 A12 120. A13 108.96388 D1 0. D2 0.00001 D3 -0.00002 D4 -179.99994 D5 179.99999 D6 -179.99998 D7 -179.99994 D8 -179.99996 D9 120.25441 D10 -149.99996 D11 30. D12 -120.25442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5458 estimate D2E/DX2 ! ! R2 R(1,6) 1.506 estimate D2E/DX2 ! ! R3 R(1,12) 1.52 estimate D2E/DX2 ! ! R4 R(1,15) 1.1161 estimate D2E/DX2 ! ! R5 R(2,3) 1.5447 estimate D2E/DX2 ! ! R6 R(2,11) 1.0916 estimate D2E/DX2 ! ! R7 R(3,4) 1.343 estimate D2E/DX2 ! ! R8 R(3,10) 1.1029 estimate D2E/DX2 ! ! R9 R(4,5) 1.3432 estimate D2E/DX2 ! ! R10 R(4,9) 1.1 estimate D2E/DX2 ! ! R11 R(5,6) 1.3431 estimate D2E/DX2 ! ! R12 R(5,8) 1.9 estimate D2E/DX2 ! ! R13 R(6,7) 1.1045 estimate D2E/DX2 ! ! R14 R(12,13) 1.258 estimate D2E/DX2 ! ! R15 R(12,14) 1.48 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.5468 estimate D2E/DX2 ! ! A2 A(2,1,12) 108.9638 estimate D2E/DX2 ! ! A3 A(2,1,15) 108.9639 estimate D2E/DX2 ! ! A4 A(6,1,12) 109.3979 estimate D2E/DX2 ! ! A5 A(6,1,15) 109.3979 estimate D2E/DX2 ! ! A6 A(12,1,15) 109.5539 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.2649 estimate D2E/DX2 ! ! A8 A(1,2,11) 120.9985 estimate D2E/DX2 ! ! A9 A(3,2,11) 120.7367 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.1451 estimate D2E/DX2 ! ! A11 A(2,3,10) 118.3073 estimate D2E/DX2 ! ! A12 A(4,3,10) 121.5476 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.169 estimate D2E/DX2 ! ! A14 A(3,4,9) 118.4969 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.3342 estimate D2E/DX2 ! ! A16 A(4,5,6) 123.8446 estimate D2E/DX2 ! ! A17 A(4,5,8) 119.1713 estimate D2E/DX2 ! ! A18 A(6,5,8) 116.9841 estimate D2E/DX2 ! ! A19 A(1,6,5) 125.0296 estimate D2E/DX2 ! ! A20 A(1,6,7) 116.1453 estimate D2E/DX2 ! ! A21 A(5,6,7) 118.8251 estimate D2E/DX2 ! ! A22 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A23 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A24 A(13,12,14) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 120.2544 estimate D2E/DX2 ! ! D4 D(12,1,2,11) -59.7456 estimate D2E/DX2 ! ! D5 D(15,1,2,3) -120.2544 estimate D2E/DX2 ! ! D6 D(15,1,2,11) 59.7455 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D9 D(12,1,6,5) -119.9942 estimate D2E/DX2 ! ! D10 D(12,1,6,7) 60.0058 estimate D2E/DX2 ! ! D11 D(15,1,6,5) 119.9942 estimate D2E/DX2 ! ! D12 D(15,1,6,7) -60.0058 estimate D2E/DX2 ! ! D13 D(2,1,12,13) -150.0 estimate D2E/DX2 ! ! D14 D(2,1,12,14) 30.0 estimate D2E/DX2 ! ! D15 D(6,1,12,13) -29.0397 estimate D2E/DX2 ! ! D16 D(6,1,12,14) 150.9602 estimate D2E/DX2 ! ! D17 D(15,1,12,13) 90.8761 estimate D2E/DX2 ! ! D18 D(15,1,12,14) -89.1239 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D20 D(1,2,3,10) 179.9999 estimate D2E/DX2 ! ! D21 D(11,2,3,4) -180.0 estimate D2E/DX2 ! ! D22 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D24 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -179.9999 estimate D2E/DX2 ! ! D26 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D28 D(3,4,5,8) -180.0 estimate D2E/DX2 ! ! D29 D(9,4,5,6) -180.0 estimate D2E/DX2 ! ! D30 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -179.9999 estimate D2E/DX2 ! ! D33 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D34 D(8,5,6,7) 0.0 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= 83 maximum allowed number of steps= 100. 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 1.545819 3 6 0 1.360529 0.000000 2.277313 4 6 0 2.504529 -0.000000 1.573795 5 6 0 2.518102 0.000000 0.230696 6 6 0 1.410205 0.000000 -0.528567 7 1 0 1.517952 -0.000001 -1.627761 8 35 0 4.186391 -0.000000 -0.678596 9 1 0 3.457989 0.000000 2.122351 10 1 0 1.361346 0.000001 3.380238 11 1 0 -0.935675 0.000001 2.107996 12 7 0 -0.724271 -1.241708 -0.493956 13 8 0 -0.398967 -1.765156 -1.590653 14 8 0 -1.812193 -1.834920 0.315319 15 1 0 -0.531810 0.911747 -0.362698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545819 0.000000 3 C 2.652771 1.544708 0.000000 4 C 2.957955 2.504685 1.343009 0.000000 5 C 2.528647 2.840842 2.351301 1.343168 0.000000 6 C 1.506008 2.508338 2.806320 2.370121 1.343099 7 H 2.225710 3.517924 3.908246 3.350118 2.110488 8 Br 4.241033 4.740663 4.089363 2.811036 1.900000 9 H 4.057347 3.505721 2.103177 1.100000 2.112285 10 H 3.644073 2.284372 1.102925 2.137780 3.355250 11 H 2.306325 1.091572 2.302438 3.481432 3.931008 12 N 1.520000 2.495414 3.683499 4.030209 3.546821 13 O 2.409383 3.621106 4.601387 4.643253 3.865537 14 O 2.598153 2.857465 4.157225 4.856416 4.703780 15 H 1.116089 2.180950 3.373705 3.714921 3.238110 6 7 8 9 10 6 C 0.000000 7 H 1.104462 0.000000 8 Br 2.780237 2.832221 0.000000 9 H 3.349744 4.222213 2.894109 0.000000 10 H 3.909110 5.010447 4.945201 2.445035 0.000000 11 H 3.529110 4.469470 5.831008 4.393688 2.625815 12 N 2.469620 2.802662 5.068583 5.087062 4.571763 13 O 2.741697 2.606095 4.997312 5.637223 5.560956 14 O 3.803015 4.269936 6.351205 5.865758 4.778285 15 H 2.151794 2.575499 4.815858 4.788031 4.292422 11 12 13 14 15 11 H 0.000000 12 N 2.890793 0.000000 13 O 4.133259 1.258000 0.000000 14 O 2.710887 1.480000 2.373774 0.000000 15 H 2.664341 2.166020 2.948106 3.105362 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.632216 0.058110 0.779716 2 6 0 1.802396 1.529599 0.337771 3 6 0 0.566240 2.276423 -0.210222 4 6 0 -0.618344 1.649199 -0.294020 5 6 0 -0.779342 0.371185 0.086587 6 6 0 0.209265 -0.392694 0.579597 7 1 0 -0.016020 -1.435034 0.867016 8 35 0 -2.493974 -0.432456 -0.068963 9 1 0 -1.480689 2.206770 -0.688324 10 1 0 0.686870 3.326345 -0.525747 11 1 0 2.769808 2.030012 0.410092 12 7 0 2.559987 -0.816587 -0.047658 13 8 0 2.242979 -2.007657 -0.299498 14 8 0 3.836292 -0.267007 -0.556978 15 1 0 1.900469 -0.029623 1.859529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9127705 0.4941935 0.4094015 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 symmetry adapted basis functions of A symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 718.3018829611 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 326 RedAO= T EigKep= 2.64D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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. EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -3010.58248782 A.U. after 20 cycles NFock= 20 Conv=0.42D-08 -V/T= 2.0017 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.99470 -62.64872 -56.46902 -56.46453 -56.46428 Alpha occ. eigenvalues -- -19.38285 -19.34070 -14.73566 -10.48830 -10.48568 Alpha occ. eigenvalues -- -10.44397 -10.43804 -10.43531 -10.43049 -8.86712 Alpha occ. eigenvalues -- -6.69954 -6.68513 -6.68444 -2.80963 -2.80555 Alpha occ. eigenvalues -- -2.80510 -2.79357 -2.79356 -1.35512 -1.14472 Alpha occ. eigenvalues -- -1.11487 -1.04473 -1.00565 -0.93804 -0.91764 Alpha occ. eigenvalues -- -0.84539 -0.82465 -0.74681 -0.72996 -0.72046 Alpha occ. eigenvalues -- -0.71164 -0.67513 -0.66596 -0.63943 -0.63682 Alpha occ. eigenvalues -- -0.60188 -0.58452 -0.56934 -0.51364 -0.50140 Alpha occ. eigenvalues -- -0.47514 -0.46678 -0.46431 -0.44598 Alpha virt. eigenvalues -- -0.36959 -0.30558 -0.25531 -0.19823 -0.16803 Alpha virt. eigenvalues -- -0.14907 -0.13365 -0.12431 -0.11617 -0.10714 Alpha virt. eigenvalues -- -0.10277 -0.09656 -0.08661 -0.06795 -0.05972 Alpha virt. eigenvalues -- -0.05376 -0.05108 -0.04334 -0.03776 -0.02824 Alpha virt. eigenvalues -- -0.02617 -0.01980 -0.01401 -0.01109 -0.00940 Alpha virt. eigenvalues -- -0.00455 -0.00261 0.01341 0.01787 0.02687 Alpha virt. eigenvalues -- 0.03267 0.03642 0.03805 0.04778 0.05224 Alpha virt. eigenvalues -- 0.05772 0.06303 0.06587 0.07166 0.07462 Alpha virt. eigenvalues -- 0.08984 0.09466 0.10871 0.11196 0.12206 Alpha virt. eigenvalues -- 0.12702 0.13274 0.13529 0.14457 0.14764 Alpha virt. eigenvalues -- 0.15340 0.16000 0.16645 0.18424 0.19071 Alpha virt. eigenvalues -- 0.20150 0.21137 0.22035 0.22673 0.23952 Alpha virt. eigenvalues -- 0.25152 0.27025 0.28100 0.28763 0.29517 Alpha virt. eigenvalues -- 0.29923 0.32651 0.33122 0.33606 0.34789 Alpha virt. eigenvalues -- 0.34977 0.36522 0.37584 0.39643 0.39919 Alpha virt. eigenvalues -- 0.40475 0.40918 0.43243 0.43572 0.43990 Alpha virt. eigenvalues -- 0.45360 0.46204 0.47870 0.48663 0.48791 Alpha virt. eigenvalues -- 0.50606 0.51782 0.53269 0.55670 0.56744 Alpha virt. eigenvalues -- 0.58228 0.58608 0.59405 0.59968 0.63070 Alpha virt. eigenvalues -- 0.64360 0.65499 0.66424 0.67938 0.70396 Alpha virt. eigenvalues -- 0.71218 0.74131 0.76008 0.80349 0.82645 Alpha virt. eigenvalues -- 0.83331 0.85244 0.87222 0.88786 0.90478 Alpha virt. eigenvalues -- 0.92973 0.93386 0.95120 0.96416 0.96814 Alpha virt. eigenvalues -- 0.97491 1.01395 1.02108 1.02980 1.03982 Alpha virt. eigenvalues -- 1.05063 1.05961 1.07599 1.08607 1.10706 Alpha virt. eigenvalues -- 1.11125 1.12841 1.13646 1.18581 1.23492 Alpha virt. eigenvalues -- 1.24950 1.26789 1.28343 1.29489 1.30120 Alpha virt. eigenvalues -- 1.34433 1.35692 1.36813 1.40006 1.40997 Alpha virt. eigenvalues -- 1.43052 1.44950 1.46592 1.48506 1.51878 Alpha virt. eigenvalues -- 1.53068 1.55003 1.57370 1.63822 1.65082 Alpha virt. eigenvalues -- 1.67123 1.68818 1.71533 1.73085 1.75576 Alpha virt. eigenvalues -- 1.78464 1.81605 1.83726 1.87906 1.91245 Alpha virt. eigenvalues -- 1.92428 1.95911 1.97921 2.01255 2.03150 Alpha virt. eigenvalues -- 2.05775 2.09990 2.14842 2.19398 2.20430 Alpha virt. eigenvalues -- 2.24580 2.26475 2.30800 2.33500 2.38242 Alpha virt. eigenvalues -- 2.39000 2.44383 2.49294 2.54719 2.55938 Alpha virt. eigenvalues -- 2.57286 2.59981 2.60565 2.67396 2.68247 Alpha virt. eigenvalues -- 2.71644 2.79031 2.82185 2.85933 2.89172 Alpha virt. eigenvalues -- 2.94872 2.95698 2.95988 2.98819 3.01033 Alpha virt. eigenvalues -- 3.08616 3.13088 3.14022 3.15820 3.18021 Alpha virt. eigenvalues -- 3.22778 3.22999 3.25866 3.29154 3.29663 Alpha virt. eigenvalues -- 3.29802 3.35141 3.36796 3.38667 3.40009 Alpha virt. eigenvalues -- 3.41513 3.45506 3.46167 3.48938 3.50360 Alpha virt. eigenvalues -- 3.52464 3.55131 3.57805 3.58102 3.60790 Alpha virt. eigenvalues -- 3.65907 3.69003 3.72155 3.81512 3.83802 Alpha virt. eigenvalues -- 4.02434 4.04219 4.11215 4.28084 4.31078 Alpha virt. eigenvalues -- 4.33668 4.48788 4.66898 4.70690 4.74597 Alpha virt. eigenvalues -- 4.81153 4.83920 4.85301 4.88083 4.92032 Alpha virt. eigenvalues -- 5.01752 5.17272 5.42284 5.84660 6.03622 Alpha virt. eigenvalues -- 6.07318 6.08096 6.24171 6.24884 6.53201 Alpha virt. eigenvalues -- 6.57901 6.59065 6.60438 6.71061 6.74301 Alpha virt. eigenvalues -- 6.75350 6.81007 6.93455 7.04594 7.13123 Alpha virt. eigenvalues -- 7.39829 7.52095 7.69346 23.38749 23.53014 Alpha virt. eigenvalues -- 23.67428 23.77859 23.91922 23.98632 35.19370 Alpha virt. eigenvalues -- 47.94079 49.71195 49.74553 289.60286 289.72711 Alpha virt. eigenvalues -- 289.928531020.77951 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.012563 -0.297844 0.022309 -0.741231 -0.298919 -0.067381 2 C -0.297844 6.208341 0.110403 0.418373 -0.174009 -0.673043 3 C 0.022309 0.110403 6.075636 0.373328 -0.290371 -0.587716 4 C -0.741231 0.418373 0.373328 7.927299 -0.055030 -2.141313 5 C -0.298919 -0.174009 -0.290371 -0.055030 7.650035 -1.029675 6 C -0.067381 -0.673043 -0.587716 -2.141313 -1.029675 10.090232 7 H -0.025751 0.019021 -0.012455 0.002554 -0.077242 0.442055 8 Br 0.053597 0.007720 0.080173 0.161112 -0.343930 0.209882 9 H -0.005561 0.016917 -0.033906 0.440927 -0.080641 -0.000923 10 H 0.016431 -0.046781 0.410140 -0.057785 0.033388 -0.001605 11 H 0.000098 0.366207 -0.022135 0.009477 -0.005334 0.011825 12 N 0.007251 0.008878 -0.010860 0.042532 0.018547 0.007406 13 O -0.139301 -0.019989 0.006982 -0.000594 0.045481 0.101607 14 O -0.108806 0.102922 0.013758 0.006335 -0.002856 -0.016814 15 H 0.362189 0.009345 -0.020539 0.018554 -0.034510 -0.000576 7 8 9 10 11 12 1 C -0.025751 0.053597 -0.005561 0.016431 0.000098 0.007251 2 C 0.019021 0.007720 0.016917 -0.046781 0.366207 0.008878 3 C -0.012455 0.080173 -0.033906 0.410140 -0.022135 -0.010860 4 C 0.002554 0.161112 0.440927 -0.057785 0.009477 0.042532 5 C -0.077242 -0.343930 -0.080641 0.033388 -0.005334 0.018547 6 C 0.442055 0.209882 -0.000923 -0.001605 0.011825 0.007406 7 H 0.456845 -0.004857 0.000246 0.000016 -0.000138 -0.006483 8 Br -0.004857 34.743340 -0.005047 -0.000032 -0.000113 -0.003676 9 H 0.000246 -0.005047 0.472777 -0.005371 -0.000139 0.000242 10 H 0.000016 -0.000032 -0.005371 0.473882 -0.001410 -0.000749 11 H -0.000138 -0.000113 -0.000139 -0.001410 0.423294 -0.002689 12 N -0.006483 -0.003676 0.000242 -0.000749 -0.002689 6.128296 13 O -0.000875 0.002798 0.000015 0.000028 -0.000189 0.381568 14 O -0.000057 0.000177 0.000001 0.000014 -0.001556 0.365325 15 H -0.002265 -0.000618 0.000048 -0.000134 -0.001967 0.000802 13 14 15 1 C -0.139301 -0.108806 0.362189 2 C -0.019989 0.102922 0.009345 3 C 0.006982 0.013758 -0.020539 4 C -0.000594 0.006335 0.018554 5 C 0.045481 -0.002856 -0.034510 6 C 0.101607 -0.016814 -0.000576 7 H -0.000875 -0.000057 -0.002265 8 Br 0.002798 0.000177 -0.000618 9 H 0.000015 0.000001 0.000048 10 H 0.000028 0.000014 -0.000134 11 H -0.000189 -0.001556 -0.001967 12 N 0.381568 0.365325 0.000802 13 O 7.679046 -0.038366 -0.005707 14 O -0.038366 7.818689 -0.004445 15 H -0.005707 -0.004445 0.446335 Mulliken charges: 1 1 C 0.210356 2 C -0.056462 3 C -0.114746 4 C -0.404539 5 C 0.645064 6 C -0.343962 7 H 0.209387 8 Br 0.099474 9 H 0.200417 10 H 0.179967 11 H 0.224771 12 N 0.063611 13 O -0.012504 14 O -0.134323 15 H 0.233487 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.443843 2 C 0.168310 3 C 0.065221 4 C -0.204121 5 C 0.645064 6 C -0.134575 8 Br 0.099474 12 N 0.063611 13 O -0.012504 14 O -0.134323 Electronic spatial extent (au): = 2358.5690 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7288 Y= 5.6696 Z= 2.6899 Tot= 6.3175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.2852 YY= -50.8256 ZZ= -63.2827 XY= 6.4913 XZ= 8.7254 YZ= -3.6913 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1540 YY= 7.3056 ZZ= -5.1515 XY= 6.4913 XZ= 8.7254 YZ= -3.6913 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -95.8273 YYY= 22.2412 ZZZ= 2.9306 XYY= -14.0273 XXY= 8.9587 XXZ= 15.4886 XZZ= -11.5914 YZZ= -7.6389 YYZ= -5.8626 XYZ= 0.6783 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1876.1878 YYYY= -510.4862 ZZZZ= -123.0211 XXXY= 91.8745 XXXZ= 60.1327 YYYX= 47.5324 YYYZ= -25.2294 ZZZX= 15.1403 ZZZY= -0.0421 XXYY= -373.0564 XXZZ= -321.4864 YYZZ= -125.1675 XXYZ= -3.7853 YYXZ= 10.0303 ZZXY= 2.9895 N-N= 7.183018829611D+02 E-N=-8.590983647084D+03 KE= 3.005421871468D+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 0.023012549 -0.002531687 0.044291890 2 6 0.071956367 -0.001287974 0.022828069 3 6 -0.122826075 0.002991442 -0.001408212 4 6 0.033745357 -0.000655979 0.049486546 5 6 0.017063256 0.003659950 -0.070572282 6 6 -0.018586426 0.000976373 -0.035565882 7 1 -0.003609407 -0.001983878 0.013525607 8 35 0.003417330 0.000064527 0.001606630 9 1 -0.007603584 -0.001139442 -0.004236990 10 1 -0.003271252 0.000033317 -0.014032036 11 1 0.004663858 -0.002023156 -0.004271749 12 7 -0.087156750 -0.101285012 -0.014312143 13 8 -0.015837974 0.044450402 0.073514750 14 8 0.104238707 0.067968839 -0.062743982 15 1 0.000794044 -0.009237721 0.001889782 ------------------------------------------------------------------- Cartesian Forces: Max 0.122826075 RMS 0.042038474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138175848 RMS 0.025749620 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00468 0.01455 Eigenvalues --- 0.01556 0.01587 0.02697 0.02841 0.02842 Eigenvalues --- 0.05200 0.06027 0.06569 0.15414 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18251 0.19482 Eigenvalues --- 0.22000 0.23535 0.25000 0.25000 0.25000 Eigenvalues --- 0.27550 0.27783 0.30367 0.31093 0.31964 Eigenvalues --- 0.33193 0.33361 0.33682 0.34570 0.34632 Eigenvalues --- 0.53248 0.53759 0.56517 0.80350 RFO step: Lambda=-1.02503466D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.05558718 RMS(Int)= 0.00127098 Iteration 2 RMS(Cart)= 0.00166685 RMS(Int)= 0.00020023 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00020020 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92118 -0.02065 0.00000 -0.04185 -0.04170 2.87948 R2 2.84594 -0.00439 0.00000 -0.01067 -0.01031 2.83563 R3 2.87238 -0.00854 0.00000 -0.01329 -0.01329 2.85910 R4 2.10910 -0.00854 0.00000 -0.01279 -0.01279 2.09632 R5 2.91908 -0.09672 0.00000 -0.16140 -0.16161 2.75746 R6 2.06277 -0.00620 0.00000 -0.00873 -0.00873 2.05404 R7 2.53792 0.04427 0.00000 0.04513 0.04477 2.58269 R8 2.08423 -0.01403 0.00000 -0.02034 -0.02034 2.06389 R9 2.53822 0.06912 0.00000 0.06990 0.06974 2.60796 R10 2.07870 -0.00870 0.00000 -0.01252 -0.01252 2.06618 R11 2.53809 0.00767 0.00000 0.00889 0.00907 2.54716 R12 3.59048 0.00223 0.00000 0.00495 0.00495 3.59543 R13 2.08713 -0.01381 0.00000 -0.02010 -0.02010 2.06703 R14 2.37728 -0.08668 0.00000 -0.06047 -0.06047 2.31681 R15 2.79679 -0.13818 0.00000 -0.19486 -0.19486 2.60194 A1 1.92941 0.02498 0.00000 0.04624 0.04670 1.97610 A2 1.90178 -0.01194 0.00000 -0.01856 -0.01923 1.88254 A3 1.90178 -0.00505 0.00000 -0.01018 -0.01062 1.89116 A4 1.90935 -0.00243 0.00000 0.00570 0.00558 1.91494 A5 1.90935 -0.00538 0.00000 -0.00682 -0.00690 1.90245 A6 1.91208 -0.00031 0.00000 -0.01692 -0.01709 1.89499 A7 2.06411 0.01717 0.00000 0.01700 0.01697 2.08108 A8 2.11182 -0.00988 0.00000 -0.01163 -0.01162 2.10021 A9 2.10725 -0.00728 0.00000 -0.00537 -0.00536 2.10190 A10 2.09693 -0.00054 0.00000 0.00005 -0.00051 2.09642 A11 2.06485 -0.00313 0.00000 -0.00821 -0.00793 2.05692 A12 2.12141 0.00367 0.00000 0.00816 0.00844 2.12984 A13 2.13225 -0.00175 0.00000 0.00895 0.00845 2.14070 A14 2.06816 0.00075 0.00000 -0.00477 -0.00453 2.06363 A15 2.08277 0.00100 0.00000 -0.00418 -0.00393 2.07885 A16 2.16150 -0.02329 0.00000 -0.03369 -0.03364 2.12786 A17 2.07993 0.00617 0.00000 0.00704 0.00701 2.08694 A18 2.04176 0.01711 0.00000 0.02665 0.02662 2.06838 A19 2.18218 -0.01656 0.00000 -0.03856 -0.03799 2.14419 A20 2.02712 0.00591 0.00000 0.01357 0.01329 2.04040 A21 2.07389 0.01065 0.00000 0.02499 0.02471 2.09859 A22 2.09440 -0.00013 0.00000 -0.00023 -0.00023 2.09416 A23 2.09440 -0.02531 0.00000 -0.04539 -0.04539 2.04901 A24 2.09439 0.02544 0.00000 0.04562 0.04562 2.14001 D1 -0.00000 0.00209 0.00000 0.00533 0.00543 0.00543 D2 3.14159 0.00139 0.00000 0.00347 0.00360 -3.13799 D3 2.09884 0.00692 0.00000 0.02909 0.02893 2.12776 D4 -1.04276 0.00622 0.00000 0.02723 0.02710 -1.01566 D5 -2.09884 -0.00347 0.00000 -0.00831 -0.00832 -2.10715 D6 1.04276 -0.00417 0.00000 -0.01018 -0.01015 1.03261 D7 -0.00000 -0.00260 0.00000 -0.00611 -0.00608 -0.00608 D8 3.14159 -0.00261 0.00000 -0.00580 -0.00578 3.13581 D9 -2.09429 -0.00185 0.00000 -0.01560 -0.01582 -2.11012 D10 1.04730 -0.00186 0.00000 -0.01529 -0.01553 1.03177 D11 2.09429 0.00330 0.00000 0.00577 0.00583 2.10012 D12 -1.04730 0.00328 0.00000 0.00608 0.00612 -1.04118 D13 -2.61799 -0.01271 0.00000 -0.03326 -0.03322 -2.65121 D14 0.52360 -0.01220 0.00000 -0.03018 -0.03015 0.49345 D15 -0.50684 0.00902 0.00000 0.01539 0.01547 -0.49137 D16 2.63475 0.00953 0.00000 0.01847 0.01855 2.65330 D17 1.58609 0.00076 0.00000 0.00021 0.00009 1.58618 D18 -1.55551 0.00127 0.00000 0.00328 0.00316 -1.55234 D19 -0.00000 -0.00100 0.00000 -0.00373 -0.00367 -0.00367 D20 3.14159 -0.00052 0.00000 -0.00102 -0.00100 3.14059 D21 -3.14159 -0.00030 0.00000 -0.00188 -0.00184 3.13975 D22 -0.00000 0.00017 0.00000 0.00083 0.00083 0.00083 D23 0.00000 -0.00006 0.00000 0.00183 0.00186 0.00186 D24 3.14159 0.00077 0.00000 0.00392 0.00388 -3.13771 D25 -3.14159 -0.00055 0.00000 -0.00097 -0.00093 3.14066 D26 0.00000 0.00028 0.00000 0.00112 0.00110 0.00110 D27 -0.00000 -0.00028 0.00000 -0.00226 -0.00232 -0.00232 D28 -3.14159 0.00093 0.00000 0.00151 0.00139 -3.14020 D29 -3.14159 -0.00112 0.00000 -0.00437 -0.00437 3.13722 D30 0.00000 0.00010 0.00000 -0.00060 -0.00065 -0.00065 D31 0.00000 0.00182 0.00000 0.00481 0.00469 0.00469 D32 -3.14159 0.00183 0.00000 0.00449 0.00439 -3.13720 D33 3.14159 0.00062 0.00000 0.00111 0.00102 -3.14058 D34 0.00000 0.00064 0.00000 0.00080 0.00072 0.00072 Item Value Threshold Converged? Maximum Force 0.138176 0.000450 NO RMS Force 0.025750 0.000300 NO Maximum Displacement 0.218262 0.001800 NO RMS Displacement 0.055307 0.001200 NO Predicted change in Energy=-4.919056D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035102 -0.012788 0.016923 2 6 0 0.028530 -0.021505 1.540638 3 6 0 1.298683 -0.013845 2.258883 4 6 0 2.477472 -0.003360 1.567349 5 6 0 2.531760 0.002628 0.188360 6 6 0 1.416609 -0.004182 -0.568756 7 1 0 1.491627 -0.003313 -1.660007 8 35 0 4.222156 0.014875 -0.684779 9 1 0 3.411075 -0.001573 2.136427 10 1 0 1.267581 -0.019367 3.350588 11 1 0 -0.911958 -0.031576 2.085475 12 7 0 -0.712785 -1.239477 -0.457395 13 8 0 -0.435270 -1.746338 -1.538669 14 8 0 -1.696693 -1.739444 0.365876 15 1 0 -0.509759 0.889229 -0.329618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523754 0.000000 3 C 2.573524 1.459186 0.000000 4 C 2.892937 2.449155 1.366702 0.000000 5 C 2.502585 2.845241 2.409942 1.380071 0.000000 6 C 1.500552 2.525193 2.830113 2.385032 1.347899 7 H 2.221182 3.519248 3.923651 3.374570 2.120936 8 Br 4.245536 4.747662 4.148815 2.848918 1.902619 9 H 3.986178 3.434672 2.115974 1.093374 2.137330 10 H 3.554204 2.193438 1.092161 2.155002 3.405631 11 H 2.275123 1.086954 2.217503 3.428920 3.931846 12 N 1.512970 2.454616 3.595322 3.975590 3.533680 13 O 2.376197 3.559816 4.519904 4.601020 3.852891 14 O 2.470268 2.703290 3.941249 4.677733 4.576695 15 H 1.109323 2.148731 3.284257 3.649486 3.210171 6 7 8 9 10 6 C 0.000000 7 H 1.093827 0.000000 8 Br 2.808010 2.899515 0.000000 9 H 3.360940 4.254080 2.935528 0.000000 10 H 3.922205 5.015627 5.001487 2.463548 0.000000 11 H 3.530994 4.450467 5.834003 4.323437 2.520129 12 N 2.464279 2.798894 5.096934 5.026583 4.462202 13 O 2.721267 2.601113 5.051990 5.598651 5.457743 14 O 3.684741 4.157371 6.262131 5.678410 4.544677 15 H 2.136882 2.563613 4.825106 4.716762 4.186693 11 12 13 14 15 11 H 0.000000 12 N 2.822212 0.000000 13 O 4.037581 1.226000 0.000000 14 O 2.547478 1.376887 2.284410 0.000000 15 H 2.615783 2.142180 2.900615 2.966891 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.624009 0.033306 0.749360 2 6 0 1.822764 1.481594 0.319497 3 6 0 0.682398 2.237234 -0.188240 4 6 0 -0.546458 1.645997 -0.278933 5 6 0 -0.772668 0.337335 0.096339 6 6 0 0.212738 -0.446620 0.577193 7 1 0 0.003579 -1.481630 0.862613 8 35 0 -2.519426 -0.398449 -0.069239 9 1 0 -1.378670 2.239451 -0.667135 10 1 0 0.850169 3.273675 -0.489005 11 1 0 2.802713 1.946227 0.392188 12 7 0 2.559461 -0.826973 -0.071570 13 8 0 2.268037 -1.993648 -0.310355 14 8 0 3.724601 -0.246376 -0.520093 15 1 0 1.908089 -0.056055 1.817963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9787298 0.4952123 0.4119418 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 symmetry adapted basis functions of A symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 723.2606707832 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 326 RedAO= T EigKep= 2.65D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700539/Gau-6110.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999972 -0.004770 -0.000263 0.005732 Ang= -0.86 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) = -3010.63809722 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019967895 0.000851771 0.034304844 2 6 0.051653706 0.001894290 0.016693464 3 6 -0.082408078 0.002304101 -0.009361020 4 6 0.020206104 -0.000655605 0.023222590 5 6 0.013558298 0.003596568 -0.034359804 6 6 -0.013416502 0.001139557 -0.018028513 7 1 -0.001869429 -0.001938915 0.007166459 8 35 -0.000501673 0.000071976 0.003252398 9 1 -0.003576493 -0.000968139 -0.003406867 10 1 0.001518901 0.000081764 -0.006916659 11 1 0.001818329 -0.001737537 -0.004214831 12 7 -0.087217817 -0.076711199 0.014666589 13 8 -0.004394241 0.026005276 0.037709207 14 8 0.085281181 0.051600698 -0.060555325 15 1 -0.000620180 -0.005534606 -0.000172531 ------------------------------------------------------------------- Cartesian Forces: Max 0.087217817 RMS 0.031222896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115885045 RMS 0.017828831 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.56D-02 DEPred=-4.92D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2504D-01 Trust test= 1.13D+00 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00459 0.01434 Eigenvalues --- 0.01568 0.01588 0.02690 0.02841 0.02842 Eigenvalues --- 0.04867 0.06250 0.06479 0.14878 0.16000 Eigenvalues --- 0.16000 0.16013 0.16112 0.17275 0.18525 Eigenvalues --- 0.20204 0.22110 0.23512 0.25000 0.25132 Eigenvalues --- 0.25255 0.27646 0.30154 0.31029 0.31649 Eigenvalues --- 0.32183 0.33258 0.33599 0.33968 0.34667 Eigenvalues --- 0.53765 0.55507 0.58393 0.82677 RFO step: Lambda=-1.84088445D-02 EMin= 2.29958800D-03 Quartic linear search produced a step of 1.36306. Iteration 1 RMS(Cart)= 0.04262085 RMS(Int)= 0.03252797 Iteration 2 RMS(Cart)= 0.02267834 RMS(Int)= 0.00883402 Iteration 3 RMS(Cart)= 0.00824922 RMS(Int)= 0.00048963 Iteration 4 RMS(Cart)= 0.00000780 RMS(Int)= 0.00048960 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87948 -0.01444 -0.05684 -0.00289 -0.05925 2.82023 R2 2.83563 -0.00345 -0.01406 -0.00240 -0.01557 2.82006 R3 2.85910 0.00497 -0.01811 0.07458 0.05647 2.91557 R4 2.09632 -0.00414 -0.01743 0.00778 -0.00964 2.08668 R5 2.75746 -0.06360 -0.22029 -0.01613 -0.23681 2.52065 R6 2.05404 -0.00367 -0.01190 0.00065 -0.01125 2.04280 R7 2.58269 0.02526 0.06103 -0.00032 0.05982 2.64251 R8 2.06389 -0.00696 -0.02772 0.01087 -0.01686 2.04703 R9 2.60796 0.03070 0.09505 -0.03620 0.05832 2.66628 R10 2.06618 -0.00483 -0.01707 0.00324 -0.01383 2.05235 R11 2.54716 0.00515 0.01236 0.00161 0.01433 2.56149 R12 3.59543 -0.00194 0.00675 -0.04032 -0.03357 3.56186 R13 2.06703 -0.00728 -0.02739 0.00792 -0.01947 2.04756 R14 2.31681 -0.04500 -0.08242 0.00531 -0.07712 2.23969 R15 2.60194 -0.11589 -0.26560 -0.20383 -0.46943 2.13251 A1 1.97610 0.01241 0.06365 -0.04142 0.02295 1.99906 A2 1.88254 -0.00308 -0.02622 0.06435 0.03645 1.91899 A3 1.89116 -0.00298 -0.01447 0.00964 -0.00492 1.88625 A4 1.91494 -0.00114 0.00761 -0.00780 -0.00156 1.91337 A5 1.90245 -0.00259 -0.00941 -0.01542 -0.02539 1.87706 A6 1.89499 -0.00317 -0.02330 -0.00774 -0.03132 1.86367 A7 2.08108 0.01086 0.02313 0.01761 0.04091 2.12200 A8 2.10021 -0.00824 -0.01583 -0.03358 -0.04950 2.05071 A9 2.10190 -0.00262 -0.00730 0.01597 0.00859 2.11048 A10 2.09642 0.00067 -0.00069 0.01322 0.01135 2.10777 A11 2.05692 0.00103 -0.01081 0.04257 0.03234 2.08926 A12 2.12984 -0.00170 0.01150 -0.05577 -0.04369 2.08615 A13 2.14070 -0.00196 0.01152 -0.02081 -0.01060 2.13010 A14 2.06363 0.00206 -0.00617 0.02563 0.02011 2.08375 A15 2.07885 -0.00009 -0.00535 -0.00481 -0.00952 2.06933 A16 2.12786 -0.01351 -0.04585 0.00292 -0.04297 2.08489 A17 2.08694 0.00197 0.00955 -0.01236 -0.00279 2.08415 A18 2.06838 0.01153 0.03629 0.00945 0.04575 2.11413 A19 2.14419 -0.00847 -0.05179 0.02862 -0.02179 2.12239 A20 2.04040 0.00281 0.01811 -0.01121 0.00622 2.04663 A21 2.09859 0.00567 0.03368 -0.01742 0.01557 2.11417 A22 2.09416 -0.00329 -0.00032 -0.02791 -0.02855 2.06561 A23 2.04901 -0.01547 -0.06187 0.00746 -0.05474 1.99427 A24 2.14001 0.01876 0.06218 0.02034 0.08219 2.22221 D1 0.00543 0.00067 0.00740 -0.03098 -0.02401 -0.01858 D2 -3.13799 0.00044 0.00491 -0.02897 -0.02432 3.12088 D3 2.12776 0.00503 0.03943 -0.02226 0.01709 2.14485 D4 -1.01566 0.00481 0.03694 -0.02025 0.01678 -0.99888 D5 -2.10715 -0.00197 -0.01134 0.00852 -0.00307 -2.11023 D6 1.03261 -0.00219 -0.01383 0.01053 -0.00338 1.02923 D7 -0.00608 -0.00074 -0.00828 0.02401 0.01547 0.00940 D8 3.13581 -0.00064 -0.00788 0.02418 0.01613 -3.13125 D9 -2.11012 -0.00430 -0.02157 -0.02494 -0.04691 -2.15703 D10 1.03177 -0.00420 -0.02117 -0.02477 -0.04625 0.98551 D11 2.10012 0.00177 0.00795 -0.00172 0.00603 2.10616 D12 -1.04118 0.00187 0.00834 -0.00154 0.00669 -1.03449 D13 -2.65121 -0.00739 -0.04528 0.03421 -0.01140 -2.66262 D14 0.49345 -0.00650 -0.04109 0.07358 0.03215 0.52560 D15 -0.49137 0.00521 0.02109 0.01981 0.04119 -0.45018 D16 2.65330 0.00609 0.02528 0.05919 0.08474 2.73804 D17 1.58618 -0.00049 0.00012 -0.00804 -0.00786 1.57831 D18 -1.55234 0.00039 0.00431 0.03134 0.03569 -1.51665 D19 -0.00367 -0.00049 -0.00500 0.02130 0.01636 0.01269 D20 3.14059 -0.00006 -0.00136 0.01175 0.01041 -3.13218 D21 3.13975 -0.00026 -0.00251 0.01934 0.01674 -3.12669 D22 0.00083 0.00017 0.00113 0.00979 0.01079 0.01162 D23 0.00186 0.00042 0.00253 -0.00125 0.00157 0.00343 D24 -3.13771 0.00064 0.00529 -0.00945 -0.00401 3.14147 D25 3.14066 -0.00002 -0.00127 0.00887 0.00763 -3.13489 D26 0.00110 0.00019 0.00150 0.00067 0.00205 0.00315 D27 -0.00232 -0.00053 -0.00317 -0.00718 -0.01024 -0.01256 D28 -3.14020 0.00003 0.00190 -0.00905 -0.00735 3.13564 D29 3.13722 -0.00074 -0.00596 0.00112 -0.00467 3.13256 D30 -0.00065 -0.00018 -0.00089 -0.00075 -0.00178 -0.00243 D31 0.00469 0.00068 0.00640 -0.00559 0.00053 0.00522 D32 -3.13720 0.00057 0.00599 -0.00577 -0.00015 -3.13735 D33 -3.14058 0.00010 0.00139 -0.00379 -0.00252 3.14009 D34 0.00072 -0.00001 0.00098 -0.00396 -0.00320 -0.00248 Item Value Threshold Converged? Maximum Force 0.115885 0.000450 NO RMS Force 0.017829 0.000300 NO Maximum Displacement 0.266255 0.001800 NO RMS Displacement 0.063545 0.001200 NO Predicted change in Energy=-5.818285D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055123 -0.048993 0.067404 2 6 0 0.083407 -0.031889 1.559438 3 6 0 1.232745 -0.017941 2.236224 4 6 0 2.458706 -0.003651 1.563757 5 6 0 2.539924 0.000819 0.155171 6 6 0 1.400281 -0.023783 -0.578278 7 1 0 1.431050 -0.025003 -1.661363 8 35 0 4.232172 0.030064 -0.674356 9 1 0 3.381010 0.007674 2.137122 10 1 0 1.217887 -0.014574 3.319357 11 1 0 -0.865846 -0.029135 2.076621 12 7 0 -0.735627 -1.276844 -0.430084 13 8 0 -0.465544 -1.727546 -1.492442 14 8 0 -1.555797 -1.614096 0.267795 15 1 0 -0.495363 0.844865 -0.275069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492399 0.000000 3 C 2.468104 1.333871 0.000000 4 C 2.831668 2.375471 1.398355 0.000000 5 C 2.486850 2.829754 2.457610 1.410933 0.000000 6 C 1.492311 2.510787 2.819490 2.389348 1.355485 7 H 2.209613 3.491382 3.902635 3.384957 2.128394 8 Br 4.243136 4.712316 4.179754 2.855778 1.884854 9 H 3.917712 3.348055 2.150702 1.086057 2.153045 10 H 3.453752 2.093959 1.083241 2.149857 3.429300 11 H 2.210323 1.081002 2.104681 3.363974 3.910516 12 N 1.542854 2.485745 3.545212 3.974945 3.564292 13 O 2.349842 3.534200 4.439582 4.567648 3.838582 14 O 2.254943 2.618913 3.768075 4.515450 4.404039 15 H 1.104221 2.114021 3.168183 3.581590 3.179699 6 7 8 9 10 6 C 0.000000 7 H 1.083522 0.000000 8 Br 2.834032 2.970438 0.000000 9 H 3.361202 4.269883 2.937582 0.000000 10 H 3.901912 4.985291 5.003764 2.465213 0.000000 11 H 3.490537 4.387285 5.793200 4.247446 2.426221 12 N 2.480772 2.788843 5.142636 5.018689 4.412239 13 O 2.686970 2.554263 5.082027 5.566031 5.377883 14 O 3.461695 3.894628 6.090279 5.522371 4.423101 15 H 2.107119 2.527756 4.813826 4.641748 4.073544 11 12 13 14 15 11 H 0.000000 12 N 2.803089 0.000000 13 O 3.972789 1.185193 0.000000 14 O 2.501996 1.128474 2.073634 0.000000 15 H 2.536055 2.140889 2.846083 2.732345 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631626 0.070298 0.685339 2 6 0 1.783209 1.497919 0.277692 3 6 0 0.750410 2.207121 -0.180098 4 6 0 -0.521860 1.635442 -0.279631 5 6 0 -0.773949 0.299533 0.097901 6 6 0 0.244857 -0.466324 0.559244 7 1 0 0.082708 -1.496591 0.852978 8 35 0 -2.520116 -0.392714 -0.058210 9 1 0 -1.346967 2.233418 -0.655320 10 1 0 0.896692 3.238916 -0.475753 11 1 0 2.764866 1.941380 0.368567 12 7 0 2.604855 -0.813834 -0.121839 13 8 0 2.311924 -1.946759 -0.309865 14 8 0 3.558074 -0.293598 -0.428726 15 1 0 1.927009 -0.016386 1.745782 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0448316 0.5033589 0.4180979 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 symmetry adapted basis functions of A symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 735.4619548147 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 326 RedAO= T EigKep= 2.39D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700539/Gau-6110.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001942 -0.001007 0.000258 Ang= 0.25 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3010.66277145 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039267212 0.017044129 0.013350819 2 6 -0.025621946 0.000063485 -0.019533990 3 6 0.013933357 0.003441651 0.020369539 4 6 0.007508986 -0.000388133 -0.004056828 5 6 0.005919325 0.002498294 0.002332093 6 6 -0.011622222 0.001998175 -0.004678416 7 1 -0.000332990 -0.002383677 0.000230885 8 35 0.002370134 0.000129159 -0.000767679 9 1 -0.000654351 -0.001094155 -0.000182633 10 1 0.001615902 0.000458410 0.000061224 11 1 -0.001786405 -0.002300717 -0.000061066 12 7 0.058031932 0.036744637 -0.057672680 13 8 0.023843539 -0.008130758 -0.044022741 14 8 -0.108814416 -0.043675668 0.096646159 15 1 -0.003658058 -0.004404831 -0.002014686 ------------------------------------------------------------------- Cartesian Forces: Max 0.108814416 RMS 0.028951084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.151907189 RMS 0.019600944 Search for a local minimum. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.47D-02 DEPred=-5.82D-02 R= 4.24D-01 Trust test= 4.24D-01 RLast= 5.87D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00243 0.00447 0.01395 Eigenvalues --- 0.01513 0.01587 0.02678 0.02841 0.02842 Eigenvalues --- 0.04563 0.06289 0.06497 0.15935 0.16000 Eigenvalues --- 0.16001 0.16028 0.16846 0.18274 0.20176 Eigenvalues --- 0.22111 0.23254 0.23476 0.25006 0.25160 Eigenvalues --- 0.27287 0.28142 0.30859 0.31606 0.32171 Eigenvalues --- 0.33257 0.33598 0.33957 0.34666 0.53141 Eigenvalues --- 0.53728 0.58147 0.59396 0.86953 RFO step: Lambda=-2.10302443D-02 EMin= 2.29942284D-03 Quartic linear search produced a step of -0.30334. Iteration 1 RMS(Cart)= 0.07654561 RMS(Int)= 0.00522914 Iteration 2 RMS(Cart)= 0.00670360 RMS(Int)= 0.00088445 Iteration 3 RMS(Cart)= 0.00005389 RMS(Int)= 0.00088311 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00088311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82023 -0.00495 0.01797 -0.05585 -0.03738 2.78284 R2 2.82006 -0.00264 0.00472 -0.02046 -0.01526 2.80480 R3 2.91557 0.02742 -0.01713 0.08459 0.06746 2.98303 R4 2.08668 -0.00112 0.00292 -0.00851 -0.00558 2.08109 R5 2.52065 0.02678 0.07183 -0.08591 -0.01407 2.50658 R6 2.04280 0.00153 0.00341 -0.00343 -0.00002 2.04278 R7 2.64251 0.00872 -0.01814 0.04013 0.02149 2.66400 R8 2.04703 0.00004 0.00511 -0.01036 -0.00525 2.04178 R9 2.66628 0.00146 -0.01769 0.03297 0.01477 2.68104 R10 2.05235 -0.00066 0.00419 -0.00932 -0.00513 2.04723 R11 2.56149 0.00867 -0.00435 0.01683 0.01245 2.57395 R12 3.56186 0.00247 0.01018 -0.01229 -0.00211 3.55975 R13 2.04756 -0.00024 0.00591 -0.01217 -0.00626 2.04130 R14 2.23969 0.04799 0.02339 0.01041 0.03380 2.27349 R15 2.13251 0.15191 0.14240 0.03916 0.18156 2.31406 A1 1.99906 0.00352 -0.00696 0.04767 0.03886 2.03792 A2 1.91899 0.00106 -0.01106 0.05839 0.04376 1.96275 A3 1.88625 -0.00007 0.00149 -0.01275 -0.01028 1.87597 A4 1.91337 0.00082 0.00047 0.03674 0.03320 1.94657 A5 1.87706 -0.00007 0.00770 -0.03726 -0.02898 1.84809 A6 1.86367 -0.00602 0.00950 -0.10815 -0.09759 1.76608 A7 2.12200 -0.00217 -0.01241 0.00276 -0.00862 2.11338 A8 2.05071 0.00013 0.01502 -0.02595 -0.01150 2.03920 A9 2.11048 0.00204 -0.00260 0.02315 0.01996 2.13044 A10 2.10777 -0.00396 -0.00344 -0.00507 -0.00840 2.09937 A11 2.08926 0.00364 -0.00981 0.03311 0.02324 2.11250 A12 2.08615 0.00032 0.01325 -0.02803 -0.01484 2.07131 A13 2.13010 0.00005 0.00322 0.00666 0.00946 2.13956 A14 2.08375 -0.00023 -0.00610 0.00610 0.00021 2.08396 A15 2.06933 0.00018 0.00289 -0.01276 -0.00966 2.05967 A16 2.08489 -0.00032 0.01303 -0.02624 -0.01320 2.07168 A17 2.08415 -0.00047 0.00085 -0.00345 -0.00266 2.08149 A18 2.11413 0.00079 -0.01388 0.02959 0.01564 2.12977 A19 2.12239 0.00289 0.00661 -0.02605 -0.01841 2.10399 A20 2.04663 -0.00183 -0.00189 0.00689 0.00449 2.05112 A21 2.11417 -0.00106 -0.00472 0.01915 0.01391 2.12808 A22 2.06561 -0.02194 0.00866 -0.07283 -0.06597 1.99964 A23 1.99427 0.00741 0.01660 -0.02022 -0.00542 1.98885 A24 2.22221 0.01458 -0.02493 0.08766 0.06090 2.28311 D1 -0.01858 0.00049 0.00728 -0.00811 -0.00111 -0.01968 D2 3.12088 0.00035 0.00738 -0.02519 -0.01791 3.10297 D3 2.14485 0.00504 -0.00518 0.12261 0.11809 2.26295 D4 -0.99888 0.00489 -0.00509 0.10552 0.10128 -0.89759 D5 -2.11023 -0.00162 0.00093 0.01793 0.01872 -2.09151 D6 1.02923 -0.00176 0.00103 0.00084 0.00191 1.03114 D7 0.00940 -0.00016 -0.00469 -0.00584 -0.01011 -0.00071 D8 -3.13125 -0.00040 -0.00489 -0.00475 -0.00939 -3.14064 D9 -2.15703 -0.00481 0.01423 -0.14765 -0.13383 -2.29086 D10 0.98551 -0.00505 0.01403 -0.14656 -0.13311 0.85240 D11 2.10616 0.00192 -0.00183 -0.01844 -0.02005 2.08611 D12 -1.03449 0.00168 -0.00203 -0.01735 -0.01933 -1.05382 D13 -2.66262 -0.00176 0.00346 -0.01051 -0.00811 -2.67073 D14 0.52560 -0.00350 -0.00975 0.10127 0.09026 0.61587 D15 -0.45018 0.00409 -0.01249 0.11889 0.10744 -0.34273 D16 2.73804 0.00236 -0.02571 0.23067 0.20582 2.94386 D17 1.57831 0.00114 0.00238 0.03472 0.03741 1.61572 D18 -1.51665 -0.00059 -0.01083 0.14650 0.13578 -1.38086 D19 0.01269 -0.00073 -0.00496 0.00669 0.00203 0.01472 D20 -3.13218 -0.00023 -0.00316 0.01007 0.00709 -3.12509 D21 -3.12669 -0.00058 -0.00508 0.02441 0.01977 -3.10692 D22 0.01162 -0.00008 -0.00327 0.02779 0.02483 0.03645 D23 0.00343 0.00064 -0.00048 0.00785 0.00742 0.01084 D24 3.14147 0.00084 0.00122 0.00998 0.01101 -3.13071 D25 -3.13489 0.00014 -0.00231 0.00436 0.00241 -3.13248 D26 0.00315 0.00034 -0.00062 0.00649 0.00600 0.00915 D27 -0.01256 -0.00033 0.00311 -0.02120 -0.01833 -0.03089 D28 3.13564 -0.00004 0.00223 -0.00343 -0.00158 3.13406 D29 3.13256 -0.00053 0.00142 -0.02335 -0.02189 3.11066 D30 -0.00243 -0.00024 0.00054 -0.00558 -0.00514 -0.00757 D31 0.00522 0.00017 -0.00016 0.01973 0.01928 0.02450 D32 -3.13735 0.00042 0.00005 0.01859 0.01852 -3.11883 D33 3.14009 -0.00013 0.00076 0.00151 0.00196 -3.14114 D34 -0.00248 0.00012 0.00097 0.00037 0.00120 -0.00129 Item Value Threshold Converged? Maximum Force 0.151907 0.000450 NO RMS Force 0.019601 0.000300 NO Maximum Displacement 0.449069 0.001800 NO RMS Displacement 0.076909 0.001200 NO Predicted change in Energy=-2.151454D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099937 -0.116652 0.105156 2 6 0 0.108998 -0.072365 1.577079 3 6 0 1.248328 -0.009761 2.253406 4 6 0 2.479957 0.033590 1.568901 5 6 0 2.567861 0.026170 0.152899 6 6 0 1.418884 -0.061703 -0.573308 7 1 0 1.426423 -0.092465 -1.653052 8 35 0 4.263323 0.099188 -0.664750 9 1 0 3.402296 0.074320 2.135706 10 1 0 1.254659 0.007440 3.333714 11 1 0 -0.852377 -0.075099 2.071342 12 7 0 -0.792375 -1.291065 -0.457299 13 8 0 -0.460187 -1.697415 -1.539859 14 8 0 -1.793434 -1.518428 0.210315 15 1 0 -0.458167 0.764209 -0.248952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472617 0.000000 3 C 2.438279 1.326427 0.000000 4 C 2.798145 2.373340 1.409729 0.000000 5 C 2.472515 2.843239 2.480844 1.418747 0.000000 6 C 1.484235 2.517952 2.832331 2.392492 1.362075 7 H 2.202600 3.488518 3.911389 3.392168 2.139723 8 Br 4.239472 4.723732 4.197344 2.859002 1.883738 9 H 3.881389 3.343560 2.158820 1.083345 2.151772 10 H 3.431089 2.098732 1.080464 2.148629 3.441284 11 H 2.185066 1.080992 2.109592 3.371752 3.922844 12 N 1.578551 2.537006 3.626862 4.070425 3.660415 13 O 2.349175 3.560907 4.489549 4.615757 3.873661 14 O 2.358154 2.752888 3.962652 4.745144 4.627092 15 H 1.101266 2.087084 3.126171 3.531425 3.140546 6 7 8 9 10 6 C 0.000000 7 H 1.080208 0.000000 8 Br 2.850452 3.010227 0.000000 9 H 3.360236 4.276280 2.929938 0.000000 10 H 3.911084 4.990723 5.004817 2.460090 0.000000 11 H 3.486112 4.366273 5.804046 4.257783 2.457641 12 N 2.532677 2.790974 5.247468 5.116954 4.499805 13 O 2.672205 2.479511 5.128853 5.618504 5.440491 14 O 3.613184 3.984092 6.329828 5.765379 4.623285 15 H 2.076212 2.501413 4.786188 4.589740 4.042520 11 12 13 14 15 11 H 0.000000 12 N 2.806457 0.000000 13 O 3.978252 1.203081 0.000000 14 O 2.536180 1.224550 2.207418 0.000000 15 H 2.498720 2.092666 2.779575 2.684082 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609185 0.099394 0.581072 2 6 0 1.749573 1.522386 0.228955 3 6 0 0.705729 2.234226 -0.174882 4 6 0 -0.570273 1.640712 -0.257928 5 6 0 -0.806827 0.285690 0.089637 6 6 0 0.246688 -0.481501 0.485579 7 1 0 0.129583 -1.524286 0.741968 8 35 0 -2.552916 -0.408151 -0.045376 9 1 0 -1.410969 2.232630 -0.599248 10 1 0 0.812545 3.274262 -0.447493 11 1 0 2.734201 1.956141 0.333397 12 7 0 2.678310 -0.809128 -0.142381 13 8 0 2.331811 -1.948130 -0.315634 14 8 0 3.771026 -0.274715 -0.283436 15 1 0 1.911391 -0.012260 1.634158 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0571517 0.4851404 0.4025242 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 symmetry adapted basis functions of A symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 726.6909581888 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 326 RedAO= T EigKep= 2.48D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700539/Gau-6110.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999989 0.000022 0.001235 -0.004536 Ang= 0.54 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3010.67617490 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0014 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 0.018586692 0.006283558 0.003009740 2 6 -0.032995129 -0.004442475 -0.019193671 3 6 0.031167413 0.004455776 0.018030799 4 6 0.001067664 -0.000836607 -0.005973682 5 6 -0.000701814 0.001964149 0.005985354 6 6 -0.005244179 -0.003064696 0.002698925 7 1 0.000683678 -0.001833610 -0.001583409 8 35 0.001118733 0.000464179 -0.001036777 9 1 0.000509483 -0.000737188 0.001342856 10 1 0.000043544 0.000931528 0.001821816 11 1 -0.001448016 -0.003352189 0.001357160 12 7 -0.026948649 0.011367769 0.004823670 13 8 -0.004146569 -0.008670117 0.004440594 14 8 0.021854473 -0.003775545 -0.014827386 15 1 -0.003547326 0.001245468 -0.000895989 ------------------------------------------------------------------- Cartesian Forces: Max 0.032995129 RMS 0.010601242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035345930 RMS 0.005853652 Search for a local minimum. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.34D-02 DEPred=-2.15D-02 R= 6.23D-01 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 8.4853D-01 1.3859D+00 Trust test= 6.23D-01 RLast= 4.62D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00231 0.00386 0.00445 0.01378 Eigenvalues --- 0.01481 0.01597 0.02675 0.02839 0.02843 Eigenvalues --- 0.03702 0.05892 0.06800 0.15785 0.15999 Eigenvalues --- 0.16002 0.16021 0.18257 0.18311 0.20761 Eigenvalues --- 0.22072 0.22842 0.23473 0.25004 0.25148 Eigenvalues --- 0.27002 0.28268 0.30793 0.31643 0.32222 Eigenvalues --- 0.33261 0.33611 0.34100 0.34682 0.53622 Eigenvalues --- 0.54380 0.58113 0.77248 0.98199 RFO step: Lambda=-1.27507714D-02 EMin= 2.27457124D-03 Quartic linear search produced a step of -0.18814. Iteration 1 RMS(Cart)= 0.04461756 RMS(Int)= 0.03012612 Iteration 2 RMS(Cart)= 0.03229791 RMS(Int)= 0.00987437 Iteration 3 RMS(Cart)= 0.00202161 RMS(Int)= 0.00962928 Iteration 4 RMS(Cart)= 0.00003319 RMS(Int)= 0.00962925 Iteration 5 RMS(Cart)= 0.00000136 RMS(Int)= 0.00962925 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00962925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78284 -0.00007 0.00703 -0.01004 -0.00325 2.77959 R2 2.80480 -0.00312 0.00287 -0.01276 -0.01006 2.79473 R3 2.98303 0.00801 -0.01269 0.03832 0.02563 3.00866 R4 2.08109 0.00308 0.00105 0.00546 0.00651 2.08760 R5 2.50658 0.03535 0.00265 0.10535 0.10793 2.61451 R6 2.04278 0.00192 0.00000 0.00471 0.00472 2.04750 R7 2.66400 0.00011 -0.00404 0.00705 0.00319 2.66719 R8 2.04178 0.00184 0.00099 0.00227 0.00326 2.04504 R9 2.68104 -0.00283 -0.00278 0.00217 -0.00036 2.68068 R10 2.04723 0.00111 0.00096 0.00097 0.00193 2.04916 R11 2.57395 0.00379 -0.00234 0.00914 0.00687 2.58082 R12 3.55975 0.00147 0.00040 0.01015 0.01054 3.57029 R13 2.04130 0.00164 0.00118 0.00173 0.00291 2.04421 R14 2.27349 -0.00221 -0.00636 0.01138 0.00502 2.27851 R15 2.31406 -0.02525 -0.03416 0.03489 0.00073 2.31479 A1 2.03792 0.00063 -0.00731 0.01662 0.00918 2.04710 A2 1.96275 -0.00262 -0.00823 -0.01414 -0.02177 1.94098 A3 1.87597 0.00054 0.00193 0.00371 0.00511 1.88108 A4 1.94657 0.00215 -0.00625 0.01270 0.00761 1.95417 A5 1.84809 0.00125 0.00545 0.01881 0.02414 1.87223 A6 1.76608 -0.00216 0.01836 -0.04497 -0.02696 1.73912 A7 2.11338 -0.00397 0.00162 -0.01593 -0.01506 2.09832 A8 2.03920 0.00240 0.00216 0.00832 0.01081 2.05001 A9 2.13044 0.00157 -0.00376 0.00785 0.00442 2.13486 A10 2.09937 -0.00354 0.00158 -0.01483 -0.01359 2.08578 A11 2.11250 0.00184 -0.00437 0.00835 0.00409 2.11659 A12 2.07131 0.00169 0.00279 0.00645 0.00936 2.08067 A13 2.13956 -0.00019 -0.00178 0.00379 0.00203 2.14158 A14 2.08396 -0.00081 -0.00004 -0.00658 -0.00663 2.07733 A15 2.05967 0.00101 0.00182 0.00279 0.00460 2.06427 A16 2.07168 0.00378 0.00248 0.00719 0.00961 2.08129 A17 2.08149 -0.00114 0.00050 -0.00269 -0.00215 2.07934 A18 2.12977 -0.00265 -0.00294 -0.00444 -0.00735 2.12242 A19 2.10399 0.00331 0.00346 0.00404 0.00699 2.11097 A20 2.05112 -0.00107 -0.00085 -0.00075 -0.00135 2.04977 A21 2.12808 -0.00224 -0.00262 -0.00331 -0.00569 2.12239 A22 1.99964 0.00908 0.01241 0.03466 0.00189 2.00154 A23 1.98885 0.00392 0.00102 0.03823 -0.00601 1.98284 A24 2.28311 -0.01142 -0.01146 0.00732 -0.05362 2.22949 D1 -0.01968 0.00207 0.00021 0.06871 0.06887 0.04919 D2 3.10297 0.00187 0.00337 0.08314 0.08663 -3.09359 D3 2.26295 0.00321 -0.02222 0.08946 0.06687 2.32981 D4 -0.89759 0.00302 -0.01906 0.10389 0.08462 -0.81297 D5 -2.09151 -0.00034 -0.00352 0.03116 0.02743 -2.06407 D6 1.03114 -0.00054 -0.00036 0.04559 0.04519 1.07633 D7 -0.00071 -0.00188 0.00190 -0.04736 -0.04595 -0.04666 D8 -3.14064 -0.00163 0.00177 -0.03753 -0.03621 3.10634 D9 -2.29086 -0.00080 0.02518 -0.05540 -0.03031 -2.32117 D10 0.85240 -0.00056 0.02504 -0.04557 -0.02058 0.83183 D11 2.08611 0.00012 0.00377 -0.01848 -0.01489 2.07122 D12 -1.05382 0.00036 0.00364 -0.00865 -0.00515 -1.05897 D13 -2.67073 0.00350 0.00153 0.17055 0.16654 -2.50419 D14 0.61587 -0.00524 -0.01698 -0.32795 -0.33824 0.27763 D15 -0.34273 0.00398 -0.02021 0.19305 0.16646 -0.17627 D16 2.94386 -0.00476 -0.03872 -0.30544 -0.33832 2.60555 D17 1.61572 0.00512 -0.00704 0.19643 0.18297 1.79869 D18 -1.38086 -0.00363 -0.02555 -0.30207 -0.32181 -1.70268 D19 0.01472 -0.00120 -0.00038 -0.05491 -0.05518 -0.04046 D20 -3.12509 -0.00088 -0.00133 -0.03740 -0.03861 3.11948 D21 -3.10692 -0.00100 -0.00372 -0.07009 -0.07388 3.10238 D22 0.03645 -0.00067 -0.00467 -0.05258 -0.05731 -0.02086 D23 0.01084 0.00013 -0.00140 0.01829 0.01709 0.02794 D24 -3.13071 0.00053 -0.00207 0.02250 0.02047 -3.11024 D25 -3.13248 -0.00019 -0.00045 0.00119 0.00086 -3.13162 D26 0.00915 0.00021 -0.00113 0.00541 0.00423 0.01338 D27 -0.03089 -0.00008 0.00345 0.00252 0.00593 -0.02497 D28 3.13406 0.00023 0.00030 0.00009 0.00014 3.13420 D29 3.11066 -0.00047 0.00412 -0.00164 0.00258 3.11324 D30 -0.00757 -0.00017 0.00097 -0.00407 -0.00321 -0.01078 D31 0.02450 0.00111 -0.00363 0.01429 0.01026 0.03476 D32 -3.11883 0.00085 -0.00348 0.00402 0.00012 -3.11872 D33 -3.14114 0.00082 -0.00037 0.01682 0.01628 -3.12486 D34 -0.00129 0.00056 -0.00023 0.00655 0.00614 0.00485 Item Value Threshold Converged? Maximum Force 0.035346 0.000450 NO RMS Force 0.005854 0.000300 NO Maximum Displacement 0.260183 0.001800 NO RMS Displacement 0.064066 0.001200 NO Predicted change in Energy=-9.245553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089958 -0.059384 0.081587 2 6 0 0.069548 -0.063271 1.552338 3 6 0 1.253349 0.001821 2.265473 4 6 0 2.482456 0.022312 1.571950 5 6 0 2.563661 0.012044 0.155757 6 6 0 1.413509 -0.048616 -0.578161 7 1 0 1.431900 -0.079577 -1.659311 8 35 0 4.263164 0.053721 -0.668546 9 1 0 3.406324 0.043711 2.139281 10 1 0 1.257042 0.020494 3.347496 11 1 0 -0.897286 -0.117280 2.038405 12 7 0 -0.861505 -1.190218 -0.510668 13 8 0 -0.447684 -1.724137 -1.509410 14 8 0 -1.655751 -1.640364 0.306040 15 1 0 -0.454556 0.838710 -0.260933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470898 0.000000 3 C 2.475194 1.383540 0.000000 4 C 2.819912 2.414505 1.411416 0.000000 5 C 2.475846 2.859495 2.483531 1.418557 0.000000 6 C 1.478909 2.519022 2.848588 2.402220 1.365711 7 H 2.198168 3.488690 3.929687 3.399279 2.140969 8 Br 4.241596 4.746833 4.203587 2.862120 1.889317 9 H 3.904231 3.389694 2.157077 1.084368 2.155331 10 H 3.469096 2.154008 1.082190 2.157361 3.448844 11 H 2.192519 1.083488 2.165867 3.414634 3.941985 12 N 1.592116 2.528411 3.687889 4.121845 3.690707 13 O 2.364684 3.521407 4.485776 4.596802 3.854258 14 O 2.365877 2.648988 3.872857 4.635923 4.533925 15 H 1.104712 2.091939 3.162286 3.556966 3.156999 6 7 8 9 10 6 C 0.000000 7 H 1.081749 0.000000 8 Br 2.852924 3.002571 0.000000 9 H 3.371102 4.282855 2.935671 0.000000 10 H 3.929382 5.010859 5.016619 2.465713 0.000000 11 H 3.491548 4.370313 5.829843 4.307802 2.524644 12 N 2.546272 2.795105 5.275845 5.172927 4.565029 13 O 2.671822 2.501976 5.104891 5.593891 5.435013 14 O 3.568730 3.978976 6.233241 5.641054 4.526949 15 H 2.092283 2.521395 4.799921 4.615133 4.076740 11 12 13 14 15 11 H 0.000000 12 N 2.765909 0.000000 13 O 3.920603 1.205738 0.000000 14 O 2.428198 1.224936 2.182270 0.000000 15 H 2.529206 2.084352 2.850776 2.812496 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605917 0.084015 0.654439 2 6 0 1.796530 1.487466 0.257534 3 6 0 0.718182 2.244422 -0.164801 4 6 0 -0.556762 1.646281 -0.258825 5 6 0 -0.796815 0.293759 0.095243 6 6 0 0.245566 -0.480165 0.519095 7 1 0 0.109640 -1.521506 0.778546 8 35 0 -2.547085 -0.400750 -0.058803 9 1 0 -1.390587 2.238790 -0.618717 10 1 0 0.835539 3.284082 -0.441334 11 1 0 2.800923 1.890132 0.312324 12 7 0 2.708810 -0.855965 -0.005030 13 8 0 2.310649 -1.945801 -0.332949 14 8 0 3.671845 -0.244169 -0.450828 15 1 0 1.895121 -0.008389 1.716611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0281023 0.4886623 0.4063639 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 symmetry adapted basis functions of A symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 726.0026267661 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 326 RedAO= T EigKep= 2.46D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700539/Gau-6110.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.001654 -0.000602 0.002112 Ang= -0.32 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) = -3010.66990330 A.U. after 15 cycles NFock= 15 Conv=0.72D-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 0.004009785 0.012032649 -0.000517443 2 6 0.012016512 0.000397106 0.007431751 3 6 -0.009625223 0.001566489 -0.012395937 4 6 -0.005044538 0.000480160 -0.001206530 5 6 -0.002918586 0.001711556 0.002048157 6 6 -0.002251284 -0.000648319 -0.000010417 7 1 0.000596218 -0.001223373 -0.000528502 8 35 -0.000880726 0.000005730 0.000030953 9 1 0.000052343 -0.000815709 0.000550363 10 1 -0.001346413 -0.000230924 -0.000128163 11 1 0.001483029 -0.000851567 0.001159641 12 7 0.020862953 -0.048317904 0.035515174 13 8 -0.014895218 0.012580845 -0.010616722 14 8 -0.003579741 0.018683082 -0.022946564 15 1 0.001520889 0.004630179 0.001614240 ------------------------------------------------------------------- Cartesian Forces: Max 0.048317904 RMS 0.011649334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019844681 RMS 0.005976112 Search for a local minimum. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 6.27D-03 DEPred=-9.25D-03 R=-6.78D-01 Trust test=-6.78D-01 RLast= 6.97D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00230 0.00438 0.01370 0.01488 Eigenvalues --- 0.01592 0.02671 0.02825 0.02841 0.03150 Eigenvalues --- 0.04613 0.06099 0.06993 0.13975 0.15984 Eigenvalues --- 0.15999 0.16024 0.16855 0.18276 0.18954 Eigenvalues --- 0.21546 0.22092 0.23449 0.24707 0.25129 Eigenvalues --- 0.25440 0.28249 0.29928 0.31409 0.32017 Eigenvalues --- 0.33238 0.33495 0.33723 0.34628 0.53614 Eigenvalues --- 0.54526 0.57892 0.72911 0.93252 RFO step: Lambda=-1.09372168D-02 EMin= 2.18373246D-03 Quartic linear search produced a step of -0.66796. Iteration 1 RMS(Cart)= 0.08051830 RMS(Int)= 0.02469233 Iteration 2 RMS(Cart)= 0.02273129 RMS(Int)= 0.00501079 Iteration 3 RMS(Cart)= 0.00116766 RMS(Int)= 0.00487088 Iteration 4 RMS(Cart)= 0.00000502 RMS(Int)= 0.00487088 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00487088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77959 -0.00161 0.00217 0.00176 0.00384 2.78343 R2 2.79473 -0.00483 0.00672 -0.02277 -0.01614 2.77860 R3 3.00866 0.00996 -0.01712 0.04559 0.02847 3.03713 R4 2.08760 0.00251 -0.00435 0.01821 0.01386 2.10147 R5 2.61451 -0.01833 -0.07209 0.21078 0.13867 2.75319 R6 2.04750 -0.00076 -0.00315 0.00926 0.00611 2.05361 R7 2.66719 -0.00492 -0.00213 -0.00266 -0.00470 2.66249 R8 2.04504 -0.00014 -0.00218 0.00816 0.00598 2.05102 R9 2.68068 -0.00291 0.00024 -0.00582 -0.00547 2.67521 R10 2.04916 0.00032 -0.00129 0.00596 0.00467 2.05382 R11 2.58082 -0.00414 -0.00459 0.00824 0.00367 2.58449 R12 3.57029 -0.00081 -0.00704 0.02222 0.01518 3.58547 R13 2.04421 0.00057 -0.00195 0.00861 0.00666 2.05087 R14 2.27851 -0.00189 -0.00335 -0.00064 -0.00399 2.27453 R15 2.31479 -0.01984 -0.00049 -0.06058 -0.06107 2.25373 A1 2.04710 0.00216 -0.00613 0.01491 0.00841 2.05551 A2 1.94098 0.00044 0.01454 -0.04694 -0.03244 1.90854 A3 1.88108 -0.00171 -0.00342 0.00086 -0.00241 1.87867 A4 1.95417 -0.00184 -0.00508 0.01268 0.00778 1.96195 A5 1.87223 -0.00098 -0.01612 0.04271 0.02655 1.89878 A6 1.73912 0.00177 0.01801 -0.02664 -0.00887 1.73025 A7 2.09832 -0.00017 0.01006 -0.03308 -0.02338 2.07494 A8 2.05001 0.00181 -0.00722 0.03214 0.02500 2.07501 A9 2.13486 -0.00163 -0.00295 0.00092 -0.00194 2.13291 A10 2.08578 0.00160 0.00908 -0.02499 -0.01610 2.06968 A11 2.11659 -0.00219 -0.00273 -0.00267 -0.00537 2.11122 A12 2.08067 0.00058 -0.00625 0.02714 0.02091 2.10158 A13 2.14158 0.00064 -0.00135 0.00319 0.00179 2.14337 A14 2.07733 -0.00078 0.00443 -0.01610 -0.01168 2.06565 A15 2.06427 0.00013 -0.00307 0.01287 0.00978 2.07405 A16 2.08129 -0.00070 -0.00642 0.02292 0.01642 2.09771 A17 2.07934 0.00098 0.00144 -0.00191 -0.00042 2.07891 A18 2.12242 -0.00029 0.00491 -0.02094 -0.01599 2.10643 A19 2.11097 -0.00355 -0.00467 0.01203 0.00704 2.11802 A20 2.04977 0.00235 0.00090 0.00101 0.00206 2.05182 A21 2.12239 0.00120 0.00380 -0.01323 -0.00930 2.11309 A22 2.00154 0.00782 -0.00126 0.09416 0.06911 2.07065 A23 1.98284 0.00955 0.00402 0.06417 0.04438 2.02722 A24 2.22949 -0.00435 0.03582 -0.07041 -0.05882 2.17067 D1 0.04919 0.00055 -0.04600 0.12715 0.08091 0.13010 D2 -3.09359 0.00029 -0.05786 0.11350 0.05536 -3.03823 D3 2.32981 0.00034 -0.04466 0.11253 0.06772 2.39754 D4 -0.81297 0.00007 -0.05652 0.09888 0.04218 -0.77080 D5 -2.06407 0.00173 -0.01832 0.05997 0.04163 -2.02244 D6 1.07633 0.00147 -0.03018 0.04632 0.01608 1.09241 D7 -0.04666 -0.00032 0.03069 -0.09534 -0.06498 -0.11164 D8 3.10634 -0.00006 0.02419 -0.07630 -0.05234 3.05400 D9 -2.32117 -0.00118 0.02025 -0.05305 -0.03292 -2.35409 D10 0.83183 -0.00092 0.01374 -0.03400 -0.02027 0.81155 D11 2.07122 -0.00189 0.00995 -0.05020 -0.04049 2.03073 D12 -1.05897 -0.00163 0.00344 -0.03116 -0.02785 -1.08682 D13 -2.50419 -0.01627 -0.11124 -0.12895 -0.23876 -2.74295 D14 0.27763 0.01482 0.22593 0.07135 0.29603 0.57365 D15 -0.17627 -0.01450 -0.11119 -0.13952 -0.24943 -0.42570 D16 2.60555 0.01659 0.22598 0.06079 0.28536 2.89091 D17 1.79869 -0.01537 -0.12221 -0.10009 -0.22098 1.57771 D18 -1.70268 0.01572 0.21496 0.10022 0.31381 -1.38887 D19 -0.04046 -0.00041 0.03686 -0.09245 -0.05543 -0.09589 D20 3.11948 0.00000 0.02579 -0.05952 -0.03362 3.08586 D21 3.10238 -0.00014 0.04935 -0.07814 -0.02901 3.07337 D22 -0.02086 0.00028 0.03828 -0.04521 -0.00720 -0.02806 D23 0.02794 0.00025 -0.01142 0.02192 0.01074 0.03868 D24 -3.11024 0.00059 -0.01367 0.03769 0.02414 -3.08611 D25 -3.13162 -0.00018 -0.00057 -0.01063 -0.01122 3.14034 D26 0.01338 0.00015 -0.00283 0.00514 0.00217 0.01555 D27 -0.02497 -0.00008 -0.00396 0.01144 0.00757 -0.01740 D28 3.13420 0.00001 -0.00009 0.00745 0.00729 3.14149 D29 3.11324 -0.00041 -0.00172 -0.00427 -0.00593 3.10731 D30 -0.01078 -0.00032 0.00215 -0.00826 -0.00621 -0.01699 D31 0.03476 0.00010 -0.00685 0.02735 0.02027 0.05503 D32 -3.11872 -0.00016 -0.00008 0.00761 0.00726 -3.11145 D33 -3.12486 0.00003 -0.01087 0.03165 0.02072 -3.10414 D34 0.00485 -0.00024 -0.00410 0.01191 0.00772 0.01257 Item Value Threshold Converged? Maximum Force 0.019845 0.000450 NO RMS Force 0.005976 0.000300 NO Maximum Displacement 0.345170 0.001800 NO RMS Displacement 0.095515 0.001200 NO Predicted change in Energy=-9.369830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115662 -0.105016 0.088533 2 6 0 0.068214 -0.124230 1.560571 3 6 0 1.309625 0.032653 2.306835 4 6 0 2.523700 0.079310 1.593444 5 6 0 2.585386 0.026093 0.180130 6 6 0 1.438054 -0.095482 -0.554255 7 1 0 1.470704 -0.165529 -1.636774 8 35 0 4.278478 0.097037 -0.673303 9 1 0 3.451075 0.143558 2.156528 10 1 0 1.307663 0.075131 3.391356 11 1 0 -0.894529 -0.229677 2.053494 12 7 0 -0.838629 -1.261484 -0.490201 13 8 0 -0.630341 -1.680043 -1.599319 14 8 0 -1.814656 -1.506828 0.149739 15 1 0 -0.456280 0.784472 -0.255482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472928 0.000000 3 C 2.522967 1.456923 0.000000 4 C 2.845590 2.464127 1.408929 0.000000 5 C 2.474897 2.874781 2.480016 1.415660 0.000000 6 C 1.470370 2.519876 2.866835 2.412839 1.367651 7 H 2.194649 3.491660 3.951869 3.406326 2.140181 8 Br 4.236774 4.771318 4.207072 2.866653 1.897352 9 H 3.932350 3.445377 2.149581 1.086837 2.160872 10 H 3.515958 2.219854 1.085354 2.170542 3.456436 11 H 2.212939 1.086723 2.234121 3.462862 3.960393 12 N 1.607179 2.514235 3.756754 4.176669 3.719015 13 O 2.426123 3.590743 4.685599 4.820481 4.051942 14 O 2.386410 2.728960 4.096852 4.839572 4.659521 15 H 1.112049 2.097350 3.201424 3.577159 3.164905 6 7 8 9 10 6 C 0.000000 7 H 1.085274 0.000000 8 Br 2.849429 2.980069 0.000000 9 H 3.384928 4.290285 2.948678 0.000000 10 H 3.951449 5.036525 5.034647 2.474610 0.000000 11 H 3.501329 4.383665 5.856805 4.362820 2.594693 12 N 2.558701 2.801565 5.297536 5.232674 4.632450 13 O 2.807357 2.590278 5.302077 5.838652 5.634122 14 O 3.614917 3.972946 6.354216 5.871873 4.770697 15 H 2.109996 2.554161 4.802611 4.636376 4.112674 11 12 13 14 15 11 H 0.000000 12 N 2.745566 0.000000 13 O 3.939086 1.203627 0.000000 14 O 2.470229 1.192621 2.119389 0.000000 15 H 2.559673 2.094570 2.812478 2.694336 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.587532 0.118200 0.577556 2 6 0 1.769650 1.528041 0.191941 3 6 0 0.596888 2.320088 -0.154346 4 6 0 -0.655021 1.677172 -0.221161 5 6 0 -0.829278 0.304527 0.078129 6 6 0 0.245302 -0.464121 0.431585 7 1 0 0.132625 -1.523810 0.636967 8 35 0 -2.563806 -0.454389 -0.045976 9 1 0 -1.518613 2.259870 -0.530818 10 1 0 0.686228 3.374997 -0.393469 11 1 0 2.771392 1.949254 0.199644 12 7 0 2.723339 -0.776761 -0.123878 13 8 0 2.516913 -1.952206 -0.280197 14 8 0 3.782824 -0.252419 -0.281678 15 1 0 1.909880 0.014208 1.636768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9951128 0.4750789 0.3920726 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 symmetry adapted basis functions of A symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 720.3813758604 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 326 RedAO= T EigKep= 3.04D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/700539/Gau-6110.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999957 -0.000148 0.000403 -0.009249 Ang= -1.06 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999933 0.001601 0.000991 -0.011395 Ang= 1.32 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) = -3010.67041210 A.U. after 14 cycles NFock= 14 Conv=0.76D-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 0.005504743 -0.006880061 0.010775642 2 6 0.053657663 0.010693358 0.029266770 3 6 -0.047050197 -0.006316380 -0.036140602 4 6 -0.009097774 0.000602230 0.006436381 5 6 -0.001547835 0.000535486 -0.005611672 6 6 0.003429410 0.001028343 -0.002447810 7 1 -0.000443238 -0.000637141 0.001412960 8 35 -0.002994783 -0.000346826 0.002093223 9 1 -0.000817999 -0.000364823 -0.001211932 10 1 -0.001547911 -0.000867232 -0.002874168 11 1 0.003138939 -0.000400761 -0.000296345 12 7 -0.020091757 -0.001227940 -0.028404190 13 8 0.024861450 0.005028058 -0.003489829 14 8 -0.009123879 0.001390487 0.029619624 15 1 0.002123169 -0.002236799 0.000871949 ------------------------------------------------------------------- Cartesian Forces: Max 0.053657663 RMS 0.015392098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064247014 RMS 0.009716153 Search for a local minimum. Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 6 4 DE= 5.76D-03 DEPred=-9.37D-03 R=-6.15D-01 Trust test=-6.15D-01 RLast= 5.24D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65673. Iteration 1 RMS(Cart)= 0.04922855 RMS(Int)= 0.00154225 Iteration 2 RMS(Cart)= 0.00163359 RMS(Int)= 0.00020792 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00020790 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78343 -0.00430 -0.00039 0.00000 -0.00023 2.78320 R2 2.77860 -0.00267 0.01721 0.00000 0.01730 2.79590 R3 3.03713 -0.00033 -0.03553 0.00000 -0.03553 3.00160 R4 2.10147 -0.00315 -0.01338 0.00000 -0.01338 2.08809 R5 2.75319 -0.06425 -0.16195 0.00000 -0.16188 2.59130 R6 2.05361 -0.00288 -0.00711 0.00000 -0.00711 2.04650 R7 2.66249 -0.00811 0.00099 0.00000 0.00089 2.66338 R8 2.05102 -0.00290 -0.00607 0.00000 -0.00607 2.04495 R9 2.67521 -0.00045 0.00383 0.00000 0.00367 2.67888 R10 2.05382 -0.00135 -0.00433 0.00000 -0.00433 2.04949 R11 2.58449 -0.00932 -0.00692 0.00000 -0.00699 2.57750 R12 3.58547 -0.00363 -0.01689 0.00000 -0.01689 3.56858 R13 2.05087 -0.00138 -0.00629 0.00000 -0.00629 2.04458 R14 2.27453 0.00577 -0.00068 0.00000 -0.00068 2.27385 R15 2.25373 0.02307 0.03962 0.00000 0.03962 2.29335 A1 2.05551 0.00146 -0.01155 0.00000 -0.01104 2.04447 A2 1.90854 0.00333 0.03560 0.00000 0.03569 1.94423 A3 1.87867 -0.00105 -0.00177 0.00000 -0.00158 1.87709 A4 1.96195 -0.00299 -0.01010 0.00000 -0.01045 1.95150 A5 1.89878 -0.00050 -0.03329 0.00000 -0.03326 1.86551 A6 1.73025 -0.00064 0.02353 0.00000 0.02377 1.75402 A7 2.07494 0.00547 0.02524 0.00000 0.02580 2.10074 A8 2.07501 -0.00156 -0.02351 0.00000 -0.02379 2.05122 A9 2.13291 -0.00390 -0.00163 0.00000 -0.00190 2.13101 A10 2.06968 0.00569 0.01950 0.00000 0.01985 2.08953 A11 2.11122 -0.00450 0.00084 0.00000 0.00074 2.11196 A12 2.10158 -0.00119 -0.01988 0.00000 -0.01998 2.08160 A13 2.14337 0.00137 -0.00250 0.00000 -0.00242 2.14096 A14 2.06565 -0.00006 0.01203 0.00000 0.01199 2.07764 A15 2.07405 -0.00132 -0.00944 0.00000 -0.00947 2.06457 A16 2.09771 -0.00585 -0.01709 0.00000 -0.01701 2.08070 A17 2.07891 0.00202 0.00169 0.00000 0.00164 2.08056 A18 2.10643 0.00382 0.01533 0.00000 0.01529 2.12172 A19 2.11802 -0.00807 -0.00921 0.00000 -0.00884 2.10917 A20 2.05182 0.00360 -0.00046 0.00000 -0.00063 2.05120 A21 2.11309 0.00447 0.00984 0.00000 0.00969 2.12278 A22 2.07065 -0.02045 -0.04663 0.00000 -0.04663 2.02401 A23 2.02722 -0.01010 -0.02520 0.00000 -0.02520 2.00202 A24 2.17067 0.03167 0.07384 0.00000 0.07384 2.24451 D1 0.13010 -0.00012 -0.09837 0.00000 -0.09817 0.03193 D2 -3.03823 0.00022 -0.09325 0.00000 -0.09323 -3.13146 D3 2.39754 0.00014 -0.08839 0.00000 -0.08815 2.30939 D4 -0.77080 0.00048 -0.08327 0.00000 -0.08320 -0.85400 D5 -2.02244 0.00038 -0.04536 0.00000 -0.04516 -2.06760 D6 1.09241 0.00072 -0.04024 0.00000 -0.04022 1.05220 D7 -0.11164 0.00083 0.07285 0.00000 0.07332 -0.03832 D8 3.05400 0.00079 0.05815 0.00000 0.05857 3.11257 D9 -2.35409 -0.00246 0.04153 0.00000 0.04169 -2.31240 D10 0.81155 -0.00250 0.02683 0.00000 0.02694 0.83850 D11 2.03073 0.00007 0.03637 0.00000 0.03658 2.06731 D12 -1.08682 0.00002 0.02167 0.00000 0.02183 -1.06498 D13 -2.74295 0.00426 0.04743 0.00000 0.04711 -2.69585 D14 0.57365 -0.00576 0.02772 0.00000 0.02740 0.60105 D15 -0.42570 0.00665 0.05449 0.00000 0.05460 -0.37110 D16 2.89091 -0.00337 0.03478 0.00000 0.03489 2.92580 D17 1.57771 0.00464 0.02496 0.00000 0.02518 1.60289 D18 -1.38887 -0.00538 0.00525 0.00000 0.00547 -1.38340 D19 -0.09589 0.00033 0.07265 0.00000 0.07247 -0.02343 D20 3.08586 0.00050 0.04743 0.00000 0.04728 3.13315 D21 3.07337 -0.00007 0.06758 0.00000 0.06761 3.14098 D22 -0.02806 0.00010 0.04236 0.00000 0.04243 0.01437 D23 0.03868 -0.00009 -0.01828 0.00000 -0.01856 0.02012 D24 -3.08611 0.00020 -0.02929 0.00000 -0.02935 -3.11546 D25 3.14034 -0.00034 0.00681 0.00000 0.00665 -3.13619 D26 0.01555 -0.00006 -0.00420 0.00000 -0.00414 0.01141 D27 -0.01740 0.00001 -0.00886 0.00000 -0.00884 -0.02624 D28 3.14149 0.00019 -0.00488 0.00000 -0.00459 3.13690 D29 3.10731 -0.00027 0.00220 0.00000 0.00207 3.10938 D30 -0.01699 -0.00009 0.00619 0.00000 0.00632 -0.01066 D31 0.05503 -0.00017 -0.02005 0.00000 -0.01959 0.03544 D32 -3.11145 -0.00014 -0.00485 0.00000 -0.00438 -3.11584 D33 -3.10414 -0.00037 -0.02430 0.00000 -0.02409 -3.12823 D34 0.01257 -0.00034 -0.00910 0.00000 -0.00889 0.00368 Item Value Threshold Converged? Maximum Force 0.064247 0.000450 NO RMS Force 0.009716 0.000300 NO Maximum Displacement 0.212579 0.001800 NO RMS Displacement 0.049404 0.001200 NO Predicted change in Energy=-1.565106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105026 -0.112162 0.099187 2 6 0 0.094372 -0.088968 1.571773 3 6 0 1.269650 0.004127 2.272060 4 6 0 2.495198 0.049298 1.577506 5 6 0 2.573960 0.026332 0.162279 6 6 0 1.425578 -0.073316 -0.566868 7 1 0 1.441903 -0.117888 -1.647773 8 35 0 4.268685 0.099002 -0.667615 9 1 0 3.419332 0.098208 2.143032 10 1 0 1.273409 0.029826 3.353891 11 1 0 -0.868502 -0.126896 2.065976 12 7 0 -0.808196 -1.281195 -0.468556 13 8 0 -0.517848 -1.693244 -1.561153 14 8 0 -1.800729 -1.514700 0.189589 15 1 0 -0.457710 0.771540 -0.252030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472808 0.000000 3 C 2.468046 1.371257 0.000000 4 C 2.815035 2.404811 1.409402 0.000000 5 C 2.473620 2.854527 2.480502 1.417603 0.000000 6 C 1.479526 2.519155 2.844261 2.399471 1.363952 7 H 2.199805 3.490294 3.925512 3.397029 2.139776 8 Br 4.238942 4.740789 4.200583 2.861519 1.888411 9 H 3.899511 3.378866 2.155605 1.084544 2.154809 10 H 3.460979 2.140136 1.082143 2.156082 3.446423 11 H 2.194592 1.082960 2.152053 3.403547 3.936761 12 N 1.588378 2.529620 3.671576 4.107189 3.680565 13 O 2.375820 3.572638 4.557383 4.686799 3.935281 14 O 2.367949 2.744914 4.008833 4.777802 4.638257 15 H 1.104967 2.090819 3.153367 3.548027 3.149286 6 7 8 9 10 6 C 0.000000 7 H 1.081947 0.000000 8 Br 2.850105 2.999741 0.000000 9 H 3.368684 4.281019 2.936177 0.000000 10 H 3.925066 5.006681 5.014875 2.464922 0.000000 11 H 3.492498 4.373784 5.823593 4.294431 2.504211 12 N 2.541336 2.794062 5.264911 5.157048 4.545653 13 O 2.718396 2.515924 5.188589 5.694882 5.507743 14 O 3.613706 3.980156 6.338502 5.802280 4.674258 15 H 2.087984 2.519466 4.792058 4.606642 4.068117 11 12 13 14 15 11 H 0.000000 12 N 2.785659 0.000000 13 O 3.966418 1.203269 0.000000 14 O 2.513140 1.213590 2.177788 0.000000 15 H 2.519739 2.093668 2.791519 2.688051 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.601980 0.105917 0.580560 2 6 0 1.756844 1.524866 0.217568 3 6 0 0.668586 2.264210 -0.168970 4 6 0 -0.599389 1.653676 -0.245779 5 6 0 -0.814439 0.292224 0.085582 6 6 0 0.246317 -0.475695 0.466976 7 1 0 0.130655 -1.524636 0.705628 8 35 0 -2.556868 -0.423927 -0.045445 9 1 0 -1.448074 2.242514 -0.576293 10 1 0 0.769170 3.309468 -0.430414 11 1 0 2.748367 1.954464 0.289178 12 7 0 2.693956 -0.798021 -0.135980 13 8 0 2.395041 -1.951323 -0.304503 14 8 0 3.775248 -0.266892 -0.282634 15 1 0 1.910862 -0.003667 1.635802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0344760 0.4816658 0.3988588 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 symmetry adapted basis functions of A symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 724.4143415871 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 326 RedAO= T EigKep= 2.65D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/700539/Gau-6110.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 -0.000059 0.000135 -0.003166 Ang= -0.36 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999981 0.000091 -0.000267 0.006084 Ang= 0.70 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) = -3010.67882887 A.U. after 10 cycles NFock= 10 Conv=0.76D-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 0.014455698 0.001530508 0.005769302 2 6 0.004857499 0.000015955 0.001869687 3 6 -0.003796836 0.001475852 -0.005215793 4 6 -0.002604952 -0.000244318 -0.001651797 5 6 -0.000978523 0.001533763 0.001939487 6 6 -0.002498610 -0.001653307 0.000987789 7 1 0.000288205 -0.001511774 -0.000543168 8 35 -0.000340507 0.000175712 0.000031582 9 1 0.000049063 -0.000640753 0.000448331 10 1 -0.000583832 0.000273588 0.000117340 11 1 0.000299945 -0.002376970 0.000788898 12 7 -0.025328805 0.006409639 -0.006271410 13 8 0.005272521 -0.003348085 0.003235260 14 8 0.012450054 -0.001643020 -0.001201365 15 1 -0.001540919 0.000003212 -0.000304141 ------------------------------------------------------------------- Cartesian Forces: Max 0.025328805 RMS 0.005344470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010518355 RMS 0.002309597 Search for a local minimum. Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 6 4 7 ITU= 0 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00233 0.00453 0.01351 0.01492 Eigenvalues --- 0.01592 0.02676 0.02819 0.02842 0.03210 Eigenvalues --- 0.04195 0.05611 0.06855 0.15703 0.15987 Eigenvalues --- 0.15999 0.16027 0.18247 0.18396 0.20492 Eigenvalues --- 0.21931 0.23317 0.23693 0.25018 0.25327 Eigenvalues --- 0.26443 0.28871 0.30865 0.31965 0.33233 Eigenvalues --- 0.33470 0.33717 0.34621 0.48221 0.53575 Eigenvalues --- 0.56958 0.58788 0.76960 0.99921 RFO step: Lambda=-5.35141855D-03 EMin= 2.18544590D-03 Quartic linear search produced a step of -0.00366. Iteration 1 RMS(Cart)= 0.04758218 RMS(Int)= 0.00264715 Iteration 2 RMS(Cart)= 0.00269919 RMS(Int)= 0.00188282 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00188282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00188282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78320 -0.00146 -0.00000 -0.01357 -0.01384 2.76936 R2 2.79590 -0.00348 0.00003 -0.02016 -0.02029 2.77561 R3 3.00160 0.00484 -0.00007 0.04692 0.04685 3.04845 R4 2.08809 0.00088 -0.00003 0.00602 0.00599 2.09408 R5 2.59130 -0.00779 -0.00031 -0.01620 -0.01660 2.57470 R6 2.04650 0.00018 -0.00001 0.00109 0.00108 2.04758 R7 2.66338 -0.00255 0.00000 -0.00113 -0.00095 2.66243 R8 2.04495 0.00012 -0.00001 0.00056 0.00055 2.04550 R9 2.67888 -0.00218 0.00001 -0.00242 -0.00214 2.67674 R10 2.04949 0.00025 -0.00001 0.00071 0.00070 2.05019 R11 2.57750 -0.00130 -0.00001 0.00003 0.00012 2.57762 R12 3.56858 -0.00031 -0.00003 -0.00115 -0.00119 3.56739 R13 2.04458 0.00061 -0.00001 0.00221 0.00220 2.04678 R14 2.27385 -0.00052 -0.00000 0.00488 0.00488 2.27873 R15 2.29335 -0.01052 0.00008 -0.01029 -0.01022 2.28314 A1 2.04447 0.00097 -0.00002 0.01804 0.01690 2.06136 A2 1.94423 -0.00061 0.00007 0.00669 0.00664 1.95087 A3 1.87709 0.00002 -0.00000 -0.00763 -0.00743 1.86966 A4 1.95150 0.00036 -0.00002 0.01160 0.01140 1.96291 A5 1.86551 0.00058 -0.00006 0.00041 0.00081 1.86632 A6 1.75402 -0.00168 0.00004 -0.03987 -0.03997 1.71405 A7 2.10074 0.00009 0.00005 -0.00745 -0.00838 2.09235 A8 2.05122 0.00071 -0.00004 0.00924 0.00968 2.06090 A9 2.13101 -0.00080 -0.00000 -0.00164 -0.00117 2.12984 A10 2.08953 0.00041 0.00004 -0.00210 -0.00271 2.08682 A11 2.11196 -0.00078 0.00000 -0.00115 -0.00104 2.11092 A12 2.08160 0.00037 -0.00004 0.00285 0.00295 2.08455 A13 2.14096 0.00037 -0.00001 0.00309 0.00286 2.14382 A14 2.07764 -0.00056 0.00002 -0.00487 -0.00480 2.07283 A15 2.06457 0.00019 -0.00002 0.00169 0.00172 2.06630 A16 2.08070 -0.00038 -0.00003 -0.00218 -0.00244 2.07826 A17 2.08056 0.00038 0.00000 0.00161 0.00173 2.08228 A18 2.12172 -0.00001 0.00003 0.00045 0.00057 2.12229 A19 2.10917 -0.00149 -0.00002 -0.01216 -0.01285 2.09632 A20 2.05120 0.00095 -0.00000 0.00832 0.00861 2.05980 A21 2.12278 0.00054 0.00002 0.00370 0.00399 2.12677 A22 2.02401 -0.00111 -0.00009 0.00257 -0.00666 2.01735 A23 2.00202 -0.00016 -0.00005 0.02132 0.01213 2.01415 A24 2.24451 0.00272 0.00014 0.01343 0.00440 2.24891 D1 0.03193 0.00119 -0.00019 0.10052 0.10048 0.13241 D2 -3.13146 0.00125 -0.00018 0.10836 0.10849 -3.02297 D3 2.30939 0.00203 -0.00017 0.14153 0.14145 2.45084 D4 -0.85400 0.00209 -0.00016 0.14938 0.14946 -0.70454 D5 -2.06760 -0.00022 -0.00009 0.09391 0.09396 -1.97364 D6 1.05220 -0.00016 -0.00008 0.10176 0.10197 1.15417 D7 -0.03832 -0.00112 0.00014 -0.07985 -0.07963 -0.11795 D8 3.11257 -0.00095 0.00011 -0.06376 -0.06374 3.04883 D9 -2.31240 -0.00151 0.00008 -0.11877 -0.11868 -2.43108 D10 0.83850 -0.00134 0.00005 -0.10268 -0.10280 0.73570 D11 2.06731 -0.00001 0.00007 -0.07763 -0.07749 1.98982 D12 -1.06498 0.00016 0.00004 -0.06153 -0.06161 -1.12659 D13 -2.69585 0.00376 0.00009 0.11382 0.11403 -2.58181 D14 0.60105 -0.00535 0.00005 -0.11469 -0.11405 0.48700 D15 -0.37110 0.00490 0.00010 0.15602 0.15557 -0.21553 D16 2.92580 -0.00421 0.00007 -0.07249 -0.07252 2.85328 D17 1.60289 0.00483 0.00005 0.14030 0.14009 1.74298 D18 -1.38340 -0.00428 0.00001 -0.08821 -0.08800 -1.47140 D19 -0.02343 -0.00066 0.00014 -0.06940 -0.06860 -0.09203 D20 3.13315 -0.00031 0.00009 -0.03816 -0.03770 3.09544 D21 3.14098 -0.00074 0.00013 -0.07775 -0.07707 3.06391 D22 0.01437 -0.00039 0.00008 -0.04651 -0.04617 -0.03181 D23 0.02012 0.00007 -0.00003 0.01504 0.01530 0.03541 D24 -3.11546 0.00045 -0.00006 0.03317 0.03301 -3.08245 D25 -3.13619 -0.00028 0.00001 -0.01568 -0.01516 3.13183 D26 0.01141 0.00010 -0.00001 0.00244 0.00255 0.01396 D27 -0.02624 -0.00002 -0.00002 0.00606 0.00580 -0.02044 D28 3.13690 0.00017 -0.00001 0.01268 0.01228 -3.13400 D29 3.10938 -0.00040 0.00000 -0.01196 -0.01187 3.09751 D30 -0.01066 -0.00021 0.00001 -0.00533 -0.00539 -0.01605 D31 0.03544 0.00055 -0.00004 0.02832 0.02779 0.06324 D32 -3.11584 0.00037 -0.00001 0.01158 0.01131 -3.10453 D33 -3.12823 0.00036 -0.00005 0.02155 0.02117 -3.10706 D34 0.00368 0.00019 -0.00002 0.00481 0.00468 0.00835 Item Value Threshold Converged? Maximum Force 0.010518 0.000450 NO RMS Force 0.002310 0.000300 NO Maximum Displacement 0.228995 0.001800 NO RMS Displacement 0.047834 0.001200 NO Predicted change in Energy=-3.240645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128374 -0.115257 0.109072 2 6 0 0.108333 -0.127925 1.574363 3 6 0 1.269471 0.025378 2.270482 4 6 0 2.493942 0.083079 1.575979 5 6 0 2.578675 0.030159 0.163038 6 6 0 1.433279 -0.105716 -0.565076 7 1 0 1.448542 -0.184952 -1.645176 8 35 0 4.273911 0.103091 -0.664357 9 1 0 3.414750 0.149369 2.145852 10 1 0 1.269304 0.061240 3.352321 11 1 0 -0.847487 -0.248075 2.070357 12 7 0 -0.878728 -1.211356 -0.512730 13 8 0 -0.535835 -1.697929 -1.561418 14 8 0 -1.832525 -1.488087 0.175310 15 1 0 -0.409880 0.796945 -0.216720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465482 0.000000 3 C 2.448178 1.362470 0.000000 4 C 2.790532 2.394923 1.408898 0.000000 5 C 2.455206 2.849460 2.481000 1.416469 0.000000 6 C 1.468790 2.516579 2.843309 2.396824 1.364017 7 H 2.196608 3.487814 3.925390 3.397138 2.143155 8 Br 4.222718 4.734689 4.200712 2.861433 1.887783 9 H 3.875406 3.366881 2.152471 1.084913 2.155176 10 H 3.442606 2.131848 1.082434 2.157685 3.447746 11 H 2.194672 1.083531 2.143907 3.393998 3.931141 12 N 1.613172 2.550307 3.727001 4.172909 3.735192 13 O 2.395112 3.565527 4.573005 4.711136 3.957299 14 O 2.394613 2.752148 4.037660 4.811315 4.665180 15 H 1.108138 2.081323 3.098662 3.486482 3.108639 6 7 8 9 10 6 C 0.000000 7 H 1.083111 0.000000 8 Br 2.850026 3.004611 0.000000 9 H 3.367555 4.283648 2.938975 0.000000 10 H 3.924380 5.006767 5.016286 2.462981 0.000000 11 H 3.488218 4.368172 5.816417 4.281394 2.493975 12 N 2.563309 2.784264 5.319817 5.230065 4.601322 13 O 2.721259 2.496772 5.213641 5.723940 5.522503 14 O 3.622789 3.972119 6.365960 5.839366 4.702675 15 H 2.081678 2.541327 4.756019 4.541904 4.012352 11 12 13 14 15 11 H 0.000000 12 N 2.757032 0.000000 13 O 3.922881 1.205851 0.000000 14 O 2.469642 1.208184 2.177536 0.000000 15 H 2.552310 2.083437 2.836983 2.720106 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580350 0.122975 0.557356 2 6 0 1.743225 1.526013 0.166725 3 6 0 0.649709 2.272516 -0.154649 4 6 0 -0.617080 1.659000 -0.216592 5 6 0 -0.822865 0.290031 0.083347 6 6 0 0.248391 -0.481884 0.425549 7 1 0 0.147826 -1.540633 0.630647 8 35 0 -2.562252 -0.432489 -0.044021 9 1 0 -1.470087 2.252796 -0.527752 10 1 0 0.745583 3.321374 -0.404383 11 1 0 2.744586 1.939801 0.157005 12 7 0 2.744220 -0.808776 -0.058738 13 8 0 2.420866 -1.940249 -0.321964 14 8 0 3.797348 -0.253901 -0.265480 15 1 0 1.865272 0.046496 1.625504 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0405530 0.4782103 0.3956772 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 symmetry adapted basis functions of A symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 723.6685213844 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 326 RedAO= T EigKep= 2.66D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700539/Gau-6110.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.000353 0.000445 -0.002245 Ang= 0.27 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) = -3010.68019484 A.U. after 13 cycles NFock= 13 Conv=0.91D-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 -0.001440369 -0.000432544 -0.001582110 2 6 -0.002891413 -0.000056172 -0.001058786 3 6 0.003507679 0.000311424 -0.000991437 4 6 -0.000993843 0.000672871 -0.000193646 5 6 0.000056456 0.000652962 0.002696819 6 6 -0.001434846 0.000132430 -0.001159697 7 1 0.000045398 -0.000404199 0.000220892 8 35 -0.000246139 -0.000059291 -0.000064239 9 1 0.000021983 -0.000107711 -0.000079168 10 1 -0.000025887 -0.000376182 -0.000029279 11 1 -0.000084812 0.000245586 -0.000264549 12 7 0.001614405 -0.017845347 0.005303747 13 8 -0.002567322 0.007287564 0.000839012 14 8 0.003684671 0.008065473 -0.004551246 15 1 0.000754040 0.001913135 0.000913687 ------------------------------------------------------------------- Cartesian Forces: Max 0.017845347 RMS 0.003511309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007348266 RMS 0.001736132 Search for a local minimum. Step number 8 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 4 7 8 DE= -1.37D-03 DEPred=-3.24D-03 R= 4.22D-01 Trust test= 4.22D-01 RLast= 4.84D-01 DXMaxT set to 2.12D-01 ITU= 0 0 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00257 0.00556 0.01271 0.01497 Eigenvalues --- 0.01593 0.02681 0.02817 0.02843 0.03228 Eigenvalues --- 0.05414 0.06931 0.07383 0.15603 0.15973 Eigenvalues --- 0.15996 0.16018 0.18313 0.18726 0.19711 Eigenvalues --- 0.21833 0.22935 0.23463 0.24909 0.25469 Eigenvalues --- 0.27478 0.29135 0.30861 0.31914 0.33230 Eigenvalues --- 0.33441 0.33704 0.34613 0.42690 0.53353 Eigenvalues --- 0.55351 0.58449 0.73990 0.95111 RFO step: Lambda=-8.80917868D-04 EMin= 2.15111547D-03 Quartic linear search produced a step of -0.32788. Iteration 1 RMS(Cart)= 0.03315096 RMS(Int)= 0.00096000 Iteration 2 RMS(Cart)= 0.00111722 RMS(Int)= 0.00017700 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00017699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76936 -0.00107 0.00454 -0.00792 -0.00333 2.76603 R2 2.77561 -0.00107 0.00665 -0.00942 -0.00275 2.77286 R3 3.04845 -0.00063 -0.01536 0.01250 -0.00287 3.04559 R4 2.09408 0.00094 -0.00196 0.00363 0.00166 2.09574 R5 2.57470 0.00192 0.00544 0.00044 0.00592 2.58061 R6 2.04758 -0.00007 -0.00035 0.00043 0.00008 2.04766 R7 2.66243 -0.00184 0.00031 -0.00257 -0.00228 2.66015 R8 2.04550 -0.00004 -0.00018 0.00012 -0.00006 2.04545 R9 2.67674 -0.00156 0.00070 -0.00272 -0.00207 2.67467 R10 2.05019 -0.00003 -0.00023 0.00013 -0.00010 2.05009 R11 2.57762 0.00088 -0.00004 0.00163 0.00156 2.57918 R12 3.56739 -0.00020 0.00039 -0.00121 -0.00083 3.56657 R13 2.04678 -0.00019 -0.00072 0.00035 -0.00037 2.04641 R14 2.27873 -0.00440 -0.00160 -0.00266 -0.00426 2.27447 R15 2.28314 -0.00735 0.00335 -0.01437 -0.01102 2.27212 A1 2.06136 0.00051 -0.00554 0.00630 0.00098 2.06234 A2 1.95087 -0.00057 -0.00218 0.00287 0.00075 1.95162 A3 1.86966 -0.00068 0.00244 -0.01014 -0.00774 1.86192 A4 1.96291 0.00029 -0.00374 0.01012 0.00647 1.96938 A5 1.86632 -0.00047 -0.00027 -0.00378 -0.00418 1.86214 A6 1.71405 0.00090 0.01310 -0.01076 0.00237 1.71642 A7 2.09235 -0.00079 0.00275 -0.00654 -0.00359 2.08876 A8 2.06090 0.00013 -0.00317 0.00337 0.00009 2.06099 A9 2.12984 0.00066 0.00038 0.00312 0.00341 2.13325 A10 2.08682 0.00050 0.00089 -0.00019 0.00086 2.08768 A11 2.11092 -0.00032 0.00034 -0.00078 -0.00045 2.11047 A12 2.08455 -0.00018 -0.00097 0.00036 -0.00064 2.08391 A13 2.14382 -0.00028 -0.00094 -0.00059 -0.00149 2.14232 A14 2.07283 0.00022 0.00158 -0.00053 0.00102 2.07385 A15 2.06630 0.00006 -0.00057 0.00079 0.00019 2.06649 A16 2.07826 0.00064 0.00080 0.00066 0.00148 2.07974 A17 2.08228 -0.00002 -0.00057 0.00056 -0.00002 2.08226 A18 2.12229 -0.00062 -0.00019 -0.00138 -0.00158 2.12071 A19 2.09632 -0.00057 0.00421 -0.00673 -0.00243 2.09389 A20 2.05980 0.00031 -0.00282 0.00389 0.00102 2.06082 A21 2.12677 0.00025 -0.00131 0.00251 0.00116 2.12793 A22 2.01735 -0.00037 0.00218 -0.00894 -0.00596 2.01139 A23 2.01415 -0.00316 -0.00398 -0.01011 -0.01329 2.00086 A24 2.24891 0.00412 -0.00144 0.02183 0.02118 2.27009 D1 0.13241 -0.00021 -0.03294 0.06692 0.03392 0.16633 D2 -3.02297 -0.00028 -0.03557 0.06325 0.02759 -2.99538 D3 2.45084 0.00015 -0.04638 0.09220 0.04578 2.49662 D4 -0.70454 0.00007 -0.04900 0.08853 0.03945 -0.66509 D5 -1.97364 0.00061 -0.03081 0.07580 0.04494 -1.92870 D6 1.15417 0.00053 -0.03344 0.07212 0.03861 1.19278 D7 -0.11795 -0.00004 0.02611 -0.06094 -0.03487 -0.15282 D8 3.04883 0.00003 0.02090 -0.04618 -0.02526 3.02356 D9 -2.43108 -0.00002 0.03891 -0.08318 -0.04429 -2.47537 D10 0.73570 0.00005 0.03370 -0.06842 -0.03469 0.70101 D11 1.98982 -0.00096 0.02541 -0.07310 -0.04772 1.94209 D12 -1.12659 -0.00089 0.02020 -0.05834 -0.03812 -1.16471 D13 -2.58181 -0.00440 -0.03739 -0.03403 -0.07151 -2.65333 D14 0.48700 0.00365 0.03740 0.00344 0.04076 0.52776 D15 -0.21553 -0.00392 -0.05101 -0.01187 -0.06282 -0.27835 D16 2.85328 0.00413 0.02378 0.02561 0.04946 2.90274 D17 1.74298 -0.00390 -0.04593 -0.01829 -0.06422 1.67876 D18 -1.47140 0.00415 0.02885 0.01918 0.04806 -1.42334 D19 -0.09203 0.00034 0.02249 -0.03556 -0.01326 -0.10529 D20 3.09544 0.00023 0.01236 -0.02007 -0.00781 3.08764 D21 3.06391 0.00042 0.02527 -0.03173 -0.00663 3.05728 D22 -0.03181 0.00032 0.01514 -0.01624 -0.00117 -0.03298 D23 0.03541 -0.00022 -0.00502 -0.00258 -0.00766 0.02775 D24 -3.08245 -0.00006 -0.01082 0.01438 0.00359 -3.07886 D25 3.13183 -0.00013 0.00497 -0.01786 -0.01303 3.11880 D26 0.01396 0.00004 -0.00084 -0.00090 -0.00177 0.01219 D27 -0.02044 0.00000 -0.00190 0.00871 0.00688 -0.01356 D28 -3.13400 0.00010 -0.00403 0.01530 0.01138 -3.12262 D29 3.09751 -0.00016 0.00389 -0.00820 -0.00432 3.09319 D30 -0.01605 -0.00006 0.00177 -0.00161 0.00017 -0.01587 D31 0.06324 0.00010 -0.00911 0.02377 0.01477 0.07801 D32 -3.10453 0.00002 -0.00371 0.00844 0.00479 -3.09974 D33 -3.10706 0.00001 -0.00694 0.01705 0.01020 -3.09686 D34 0.00835 -0.00007 -0.00153 0.00173 0.00022 0.00857 Item Value Threshold Converged? Maximum Force 0.007348 0.000450 NO RMS Force 0.001736 0.000300 NO Maximum Displacement 0.102713 0.001800 NO RMS Displacement 0.033168 0.001200 NO Predicted change in Energy=-8.995136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136549 -0.141928 0.112989 2 6 0 0.114223 -0.156327 1.576470 3 6 0 1.274189 0.031388 2.272250 4 6 0 2.496631 0.109255 1.578584 5 6 0 2.582562 0.033581 0.167850 6 6 0 1.440568 -0.137391 -0.559755 7 1 0 1.458305 -0.239305 -1.637719 8 35 0 4.276408 0.117977 -0.660305 9 1 0 3.415975 0.199329 2.147457 10 1 0 1.273325 0.074111 3.353810 11 1 0 -0.839443 -0.298953 2.070747 12 7 0 -0.886152 -1.219185 -0.512337 13 8 0 -0.582093 -1.647076 -1.595438 14 8 0 -1.858106 -1.437293 0.161001 15 1 0 -0.388813 0.781781 -0.204306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463722 0.000000 3 C 2.446767 1.365602 0.000000 4 C 2.789453 2.397167 1.407693 0.000000 5 C 2.452915 2.848329 2.477972 1.415373 0.000000 6 C 1.467335 2.514559 2.841905 2.397624 1.364841 7 H 2.195792 3.484889 3.923650 3.397678 2.144411 8 Br 4.219475 4.733095 4.197701 2.860123 1.887346 9 H 3.874293 3.369582 2.151982 1.084861 2.154274 10 H 3.441199 2.134375 1.082404 2.156186 3.444719 11 H 2.193178 1.083573 2.148760 3.396800 3.929595 12 N 1.611655 2.548241 3.739643 4.192842 3.750207 13 O 2.387601 3.573260 4.606738 4.757904 3.993599 14 O 2.378850 2.744906 4.052860 4.833745 4.677933 15 H 1.109017 2.074670 3.076035 3.457856 3.086644 6 7 8 9 10 6 C 0.000000 7 H 1.082915 0.000000 8 Br 2.849090 3.004112 0.000000 9 H 3.368176 4.283973 2.937769 0.000000 10 H 3.922843 5.004778 5.013337 2.462096 0.000000 11 H 3.484838 4.363017 5.814156 4.285178 2.499843 12 N 2.566350 2.779051 5.334971 5.253093 4.613355 13 O 2.728176 2.479280 5.253086 5.779535 5.558787 14 O 3.618078 3.958428 6.381667 5.868601 4.720618 15 H 2.077944 2.551300 4.734222 4.510703 3.990449 11 12 13 14 15 11 H 0.000000 12 N 2.742505 0.000000 13 O 3.914661 1.203599 0.000000 14 O 2.445532 1.202352 2.181122 0.000000 15 H 2.558694 2.084728 2.805700 2.686366 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578271 0.121902 0.518278 2 6 0 1.735332 1.527017 0.139510 3 6 0 0.630599 2.279299 -0.140681 4 6 0 -0.635453 1.665644 -0.186941 5 6 0 -0.829151 0.288990 0.078740 6 6 0 0.251500 -0.488972 0.378342 7 1 0 0.159920 -1.554006 0.551608 8 35 0 -2.566117 -0.439484 -0.041061 9 1 0 -1.496217 2.262954 -0.468416 10 1 0 0.719476 3.332429 -0.374381 11 1 0 2.737240 1.938700 0.110764 12 7 0 2.756695 -0.796679 -0.085841 13 8 0 2.460366 -1.945976 -0.285731 14 8 0 3.809527 -0.233223 -0.226241 15 1 0 1.851072 0.048912 1.590738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0479204 0.4761431 0.3931972 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 symmetry adapted basis functions of A symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 723.5266102062 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 326 RedAO= T EigKep= 2.71D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700539/Gau-6110.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000517 0.000165 -0.002167 Ang= -0.26 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3010.68105451 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 0.000743213 -0.003740714 0.000230157 2 6 0.000002563 0.001280828 0.000597227 3 6 0.001054866 -0.000390455 -0.001158677 4 6 -0.001046512 0.000173641 -0.000018153 5 6 -0.000006239 0.000244472 0.001512406 6 6 -0.000466506 0.001121672 -0.000648566 7 1 -0.000021372 -0.000164270 0.000037361 8 35 0.000045858 -0.000086429 -0.000163479 9 1 -0.000036871 0.000192603 -0.000029047 10 1 -0.000094743 -0.000397719 0.000011221 11 1 0.000027149 0.000661243 -0.000055579 12 7 0.001350790 0.001288964 -0.001638049 13 8 -0.001396586 -0.000138587 0.001512674 14 8 -0.000360317 -0.000966446 -0.000481601 15 1 0.000204705 0.000921197 0.000292103 ------------------------------------------------------------------- Cartesian Forces: Max 0.003740714 RMS 0.000918743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001736384 RMS 0.000456608 Search for a local minimum. Step number 9 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -8.60D-04 DEPred=-9.00D-04 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 3.5676D-01 5.9653D-01 Trust test= 9.56D-01 RLast= 1.99D-01 DXMaxT set to 3.57D-01 ITU= 1 0 0 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00265 0.00670 0.01127 0.01497 Eigenvalues --- 0.01595 0.02682 0.02811 0.02844 0.03079 Eigenvalues --- 0.05633 0.06914 0.07251 0.15543 0.15978 Eigenvalues --- 0.15991 0.16016 0.18328 0.18808 0.19747 Eigenvalues --- 0.21857 0.23246 0.23392 0.24868 0.25410 Eigenvalues --- 0.28044 0.30634 0.31029 0.31861 0.33231 Eigenvalues --- 0.33395 0.33698 0.34606 0.38083 0.52594 Eigenvalues --- 0.54741 0.58266 0.74706 0.94540 RFO step: Lambda=-2.53101739D-04 EMin= 2.14223865D-03 Quartic linear search produced a step of -0.03807. Iteration 1 RMS(Cart)= 0.02167777 RMS(Int)= 0.00048573 Iteration 2 RMS(Cart)= 0.00049367 RMS(Int)= 0.00012193 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00012193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76603 0.00011 0.00013 -0.00218 -0.00196 2.76408 R2 2.77286 -0.00032 0.00010 -0.00469 -0.00454 2.76832 R3 3.04559 0.00037 0.00011 0.00680 0.00691 3.05250 R4 2.09574 0.00059 -0.00006 0.00316 0.00309 2.09883 R5 2.58061 -0.00044 -0.00023 -0.00248 -0.00266 2.57796 R6 2.04766 -0.00014 -0.00000 -0.00021 -0.00021 2.04744 R7 2.66015 -0.00134 0.00009 -0.00330 -0.00326 2.65689 R8 2.04545 -0.00000 0.00000 0.00010 0.00010 2.04555 R9 2.67467 -0.00078 0.00008 -0.00246 -0.00247 2.67219 R10 2.05009 -0.00003 0.00000 0.00005 0.00005 2.05014 R11 2.57918 0.00042 -0.00006 0.00089 0.00079 2.57996 R12 3.56657 0.00011 0.00003 0.00022 0.00025 3.56682 R13 2.04641 -0.00002 0.00001 0.00023 0.00024 2.04665 R14 2.27447 -0.00167 0.00016 -0.00243 -0.00227 2.27220 R15 2.27212 0.00020 0.00042 -0.00369 -0.00327 2.26885 A1 2.06234 -0.00014 -0.00004 0.00513 0.00504 2.06739 A2 1.95162 0.00051 -0.00003 0.00992 0.00963 1.96125 A3 1.86192 -0.00046 0.00029 -0.01576 -0.01549 1.84642 A4 1.96938 0.00017 -0.00025 0.01025 0.00975 1.97913 A5 1.86214 -0.00029 0.00016 -0.01168 -0.01155 1.85059 A6 1.71642 0.00013 -0.00009 -0.00373 -0.00369 1.71274 A7 2.08876 -0.00002 0.00014 -0.00247 -0.00258 2.08618 A8 2.06099 0.00002 -0.00000 0.00131 0.00070 2.06169 A9 2.13325 -0.00000 -0.00013 0.00013 -0.00060 2.13265 A10 2.08768 0.00032 -0.00003 0.00178 0.00184 2.08952 A11 2.11047 -0.00031 0.00002 -0.00214 -0.00217 2.10830 A12 2.08391 -0.00001 0.00002 0.00054 0.00051 2.08442 A13 2.14232 0.00001 0.00006 0.00017 0.00016 2.14249 A14 2.07385 0.00000 -0.00004 -0.00054 -0.00057 2.07329 A15 2.06649 -0.00001 -0.00001 0.00012 0.00012 2.06662 A16 2.07974 0.00023 -0.00006 0.00079 0.00066 2.08040 A17 2.08226 0.00013 0.00000 0.00081 0.00082 2.08308 A18 2.12071 -0.00036 0.00006 -0.00189 -0.00182 2.11890 A19 2.09389 -0.00033 0.00009 -0.00415 -0.00397 2.08992 A20 2.06082 0.00014 -0.00004 0.00221 0.00213 2.06295 A21 2.12793 0.00019 -0.00004 0.00191 0.00182 2.12975 A22 2.01139 0.00104 0.00023 0.00104 0.00135 2.01274 A23 2.00086 0.00071 0.00051 0.00044 0.00103 2.00189 A24 2.27009 -0.00174 -0.00081 -0.00153 -0.00226 2.26783 D1 0.16633 -0.00066 -0.00129 -0.01480 -0.01608 0.15025 D2 -2.99538 -0.00064 -0.00105 -0.07159 -0.07265 -3.06803 D3 2.49662 0.00004 -0.00174 0.01765 0.01595 2.51257 D4 -0.66509 0.00006 -0.00150 -0.03915 -0.04062 -0.70571 D5 -1.92870 0.00017 -0.00171 0.00962 0.00787 -1.92083 D6 1.19278 0.00019 -0.00147 -0.04718 -0.04870 1.14407 D7 -0.15282 0.00050 0.00133 -0.00430 -0.00297 -0.15579 D8 3.02356 0.00044 0.00096 -0.00338 -0.00242 3.02114 D9 -2.47537 -0.00035 0.00169 -0.03688 -0.03523 -2.51060 D10 0.70101 -0.00041 0.00132 -0.03597 -0.03468 0.66633 D11 1.94209 -0.00043 0.00182 -0.03083 -0.02898 1.91311 D12 -1.16471 -0.00048 0.00145 -0.02992 -0.02843 -1.19314 D13 -2.65333 -0.00021 0.00272 -0.04703 -0.04442 -2.69775 D14 0.52776 -0.00050 -0.00155 -0.04555 -0.04721 0.48055 D15 -0.27835 0.00029 0.00239 -0.01887 -0.01637 -0.29472 D16 2.90274 -0.00001 -0.00188 -0.01739 -0.01916 2.88358 D17 1.67876 0.00009 0.00244 -0.03065 -0.02821 1.65055 D18 -1.42334 -0.00021 -0.00183 -0.02917 -0.03100 -1.45434 D19 -0.10529 0.00048 0.00050 0.02557 0.02606 -0.07923 D20 3.08764 0.00032 0.00030 0.02138 0.02166 3.10930 D21 3.05728 0.00046 0.00025 0.08479 0.08500 -3.14090 D22 -0.03298 0.00030 0.00004 0.08060 0.08061 0.04763 D23 0.02775 -0.00013 0.00029 -0.01764 -0.01737 0.01038 D24 -3.07886 -0.00021 -0.00014 -0.00871 -0.00886 -3.08772 D25 3.11880 0.00002 0.00050 -0.01359 -0.01312 3.10568 D26 0.01219 -0.00007 0.00007 -0.00466 -0.00461 0.00758 D27 -0.01356 -0.00006 -0.00026 -0.00174 -0.00201 -0.01557 D28 -3.12262 -0.00004 -0.00043 0.00834 0.00791 -3.11471 D29 3.09319 0.00002 0.00016 -0.01064 -0.01050 3.08268 D30 -0.01587 0.00005 -0.00001 -0.00057 -0.00058 -0.01646 D31 0.07801 -0.00012 -0.00056 0.01188 0.01133 0.08934 D32 -3.09974 -0.00006 -0.00018 0.01093 0.01076 -3.08899 D33 -3.09686 -0.00013 -0.00039 0.00164 0.00125 -3.09561 D34 0.00857 -0.00008 -0.00001 0.00069 0.00068 0.00925 Item Value Threshold Converged? Maximum Force 0.001736 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.102152 0.001800 NO RMS Displacement 0.021629 0.001200 NO Predicted change in Energy=-1.332560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144835 -0.163596 0.115601 2 6 0 0.117376 -0.165580 1.578029 3 6 0 1.276553 0.021519 2.272532 4 6 0 2.496251 0.118154 1.579900 5 6 0 2.583936 0.041825 0.170623 6 6 0 1.445645 -0.151300 -0.558023 7 1 0 1.465368 -0.264543 -1.634948 8 35 0 4.277154 0.139550 -0.657648 9 1 0 3.414308 0.216033 2.149612 10 1 0 1.275367 0.053524 3.354515 11 1 0 -0.844318 -0.244896 2.070717 12 7 0 -0.896798 -1.221830 -0.520302 13 8 0 -0.617119 -1.621761 -1.619208 14 8 0 -1.854117 -1.457147 0.165017 15 1 0 -0.370314 0.770013 -0.195122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462686 0.000000 3 C 2.442827 1.364197 0.000000 4 C 2.784370 2.395737 1.405966 0.000000 5 C 2.448354 2.847407 2.475416 1.414064 0.000000 6 C 1.464933 2.515396 2.840862 2.397309 1.365257 7 H 2.195090 3.485698 3.922484 3.397709 2.145959 8 Br 4.214959 4.732347 4.195652 2.859842 1.887478 9 H 3.869209 3.367803 2.150102 1.084887 2.153199 10 H 3.437413 2.131866 1.082457 2.154993 3.442333 11 H 2.192603 1.083461 2.147044 3.395895 3.930075 12 N 1.615311 2.558750 3.750906 4.209417 3.766923 13 O 2.390896 3.589188 4.629471 4.791103 4.027128 14 O 2.381495 2.748004 4.053290 4.838302 4.684363 15 H 1.110654 2.063308 3.059695 3.434067 3.064574 6 7 8 9 10 6 C 0.000000 7 H 1.083043 0.000000 8 Br 2.848151 3.004089 0.000000 9 H 3.367767 4.283949 2.937867 0.000000 10 H 3.921594 5.003200 5.011544 2.460339 0.000000 11 H 3.487544 4.366576 5.815604 4.284224 2.496048 12 N 2.575752 2.781845 5.351822 5.270818 4.621583 13 O 2.746519 2.485767 5.289681 5.816691 5.579068 14 O 3.621664 3.959944 6.388951 5.873197 4.716851 15 H 2.068386 2.552084 4.712788 4.486428 3.977631 11 12 13 14 15 11 H 0.000000 12 N 2.769573 0.000000 13 O 3.944987 1.202398 0.000000 14 O 2.474052 1.200623 2.177320 0.000000 15 H 2.527597 2.085753 2.794552 2.700298 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572576 0.121715 0.496723 2 6 0 1.726635 1.532216 0.141471 3 6 0 0.620347 2.279868 -0.138132 4 6 0 -0.644200 1.666482 -0.175816 5 6 0 -0.833967 0.288417 0.078155 6 6 0 0.250501 -0.493243 0.355397 7 1 0 0.163970 -1.561759 0.509564 8 35 0 -2.569480 -0.443932 -0.041132 9 1 0 -1.507069 2.264530 -0.449272 10 1 0 0.708074 3.332606 -0.374265 11 1 0 2.719770 1.963463 0.181414 12 7 0 2.770782 -0.792912 -0.083788 13 8 0 2.496458 -1.950752 -0.256739 14 8 0 3.812354 -0.216159 -0.238638 15 1 0 1.829727 0.051740 1.574930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0474869 0.4742495 0.3914235 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 symmetry adapted basis functions of A symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 723.0660685211 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 326 RedAO= T EigKep= 2.70D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700539/Gau-6110.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000157 0.000240 -0.001602 Ang= -0.19 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) = -3010.68102359 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 -0.001597936 -0.001406030 -0.000697645 2 6 -0.001307393 0.003884758 -0.000148750 3 6 0.001009769 -0.001037484 0.000395833 4 6 0.000471274 -0.001839390 0.000081819 5 6 0.000611989 0.000245026 0.000838078 6 6 -0.000579741 -0.000087916 -0.000460284 7 1 -0.000081212 -0.000448252 0.000025008 8 35 0.000084549 0.000117966 -0.000155550 9 1 -0.000044881 0.000654926 -0.000144991 10 1 -0.000099645 0.000833108 -0.000000052 11 1 0.000344660 -0.002309898 0.000006108 12 7 0.003001461 0.001463490 -0.001297236 13 8 0.000102662 0.000115961 0.000135950 14 8 -0.001976370 -0.000711243 0.001327221 15 1 0.000060816 0.000524980 0.000094491 ------------------------------------------------------------------- Cartesian Forces: Max 0.003884758 RMS 0.001111541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002473514 RMS 0.000505286 Search for a local minimum. Step number 10 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= 3.09D-05 DEPred=-1.33D-04 R=-2.32D-01 Trust test=-2.32D-01 RLast= 1.93D-01 DXMaxT set to 1.78D-01 ITU= -1 1 0 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00181 0.00484 0.00688 0.01207 0.01549 Eigenvalues --- 0.01683 0.02696 0.02773 0.02841 0.03222 Eigenvalues --- 0.05609 0.06814 0.06884 0.15506 0.15972 Eigenvalues --- 0.15985 0.16011 0.18339 0.19626 0.19910 Eigenvalues --- 0.21838 0.23308 0.23492 0.24797 0.25599 Eigenvalues --- 0.28076 0.30731 0.31115 0.31675 0.33230 Eigenvalues --- 0.33401 0.33705 0.34620 0.37768 0.51477 Eigenvalues --- 0.54861 0.58466 0.75809 0.95296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-3.56796410D-04. DidBck=T Rises=T En-DIIS coefs: 0.47304 0.52696 Iteration 1 RMS(Cart)= 0.01709037 RMS(Int)= 0.00055053 Iteration 2 RMS(Cart)= 0.00043718 RMS(Int)= 0.00027422 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00027422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76408 0.00037 0.00103 -0.00194 -0.00075 2.76333 R2 2.76832 0.00005 0.00239 -0.00460 -0.00220 2.76612 R3 3.05250 -0.00136 -0.00364 0.00306 -0.00058 3.05192 R4 2.09883 0.00039 -0.00163 0.00411 0.00248 2.10131 R5 2.57796 0.00121 0.00140 -0.00522 -0.00367 2.57429 R6 2.04744 -0.00013 0.00011 -0.00070 -0.00059 2.04686 R7 2.65689 0.00020 0.00172 -0.00457 -0.00286 2.65403 R8 2.04555 0.00002 -0.00005 -0.00005 -0.00011 2.04544 R9 2.67219 -0.00021 0.00130 -0.00355 -0.00240 2.66980 R10 2.05014 -0.00006 -0.00003 -0.00018 -0.00021 2.04993 R11 2.57996 0.00089 -0.00041 0.00181 0.00125 2.58121 R12 3.56682 0.00015 -0.00013 0.00001 -0.00012 3.56670 R13 2.04665 0.00002 -0.00013 -0.00001 -0.00013 2.04652 R14 2.27220 -0.00014 0.00120 -0.00398 -0.00278 2.26942 R15 2.26885 0.00247 0.00172 -0.00249 -0.00077 2.26808 A1 2.06739 -0.00019 -0.00266 0.00475 0.00237 2.06975 A2 1.96125 0.00099 -0.00508 0.01469 0.00951 1.97076 A3 1.84642 -0.00018 0.00816 -0.02127 -0.01317 1.83325 A4 1.97913 -0.00095 -0.00514 0.00979 0.00453 1.98366 A5 1.85059 0.00027 0.00609 -0.01496 -0.00896 1.84163 A6 1.71274 0.00014 0.00194 -0.00080 0.00120 1.71394 A7 2.08618 -0.00012 0.00136 -0.00133 -0.00073 2.08545 A8 2.06169 0.00007 -0.00037 0.00304 0.00117 2.06287 A9 2.13265 0.00012 0.00032 0.00316 0.00198 2.13463 A10 2.08952 0.00014 -0.00097 0.00312 0.00245 2.09197 A11 2.10830 -0.00005 0.00114 -0.00256 -0.00161 2.10669 A12 2.08442 -0.00009 -0.00027 0.00011 -0.00035 2.08407 A13 2.14249 -0.00012 -0.00008 -0.00064 -0.00071 2.14178 A14 2.07329 0.00018 0.00030 0.00067 0.00096 2.07425 A15 2.06662 -0.00004 -0.00007 -0.00014 -0.00020 2.06641 A16 2.08040 0.00007 -0.00035 0.00106 0.00057 2.08097 A17 2.08308 0.00013 -0.00043 0.00108 0.00072 2.08380 A18 2.11890 -0.00019 0.00096 -0.00264 -0.00161 2.11728 A19 2.08992 0.00024 0.00209 -0.00412 -0.00202 2.08790 A20 2.06295 -0.00024 -0.00112 0.00170 0.00057 2.06352 A21 2.12975 0.00000 -0.00096 0.00258 0.00161 2.13136 A22 2.01274 -0.00038 -0.00071 -0.00096 -0.00170 2.01104 A23 2.00189 0.00042 -0.00054 -0.00183 -0.00241 1.99948 A24 2.26783 -0.00004 0.00119 0.00233 0.00349 2.27132 D1 0.15025 -0.00012 0.00847 -0.03698 -0.02847 0.12178 D2 -3.06803 0.00085 0.03828 0.03302 0.07131 -2.99671 D3 2.51257 -0.00069 -0.00840 0.00158 -0.00681 2.50576 D4 -0.70571 0.00028 0.02141 0.07157 0.09298 -0.61273 D5 -1.92083 -0.00021 -0.00415 -0.00412 -0.00830 -1.92914 D6 1.14407 0.00076 0.02566 0.06587 0.09148 1.23555 D7 -0.15579 0.00011 0.00157 0.00598 0.00749 -0.14831 D8 3.02114 -0.00000 0.00128 0.00067 0.00190 3.02304 D9 -2.51060 -0.00014 0.01857 -0.03497 -0.01641 -2.52700 D10 0.66633 -0.00025 0.01828 -0.04028 -0.02199 0.64434 D11 1.91311 -0.00004 0.01527 -0.03020 -0.01492 1.89820 D12 -1.19314 -0.00015 0.01498 -0.03551 -0.02050 -1.21364 D13 -2.69775 0.00015 0.02341 -0.07265 -0.04932 -2.74707 D14 0.48055 0.00004 0.02488 -0.06095 -0.03614 0.44441 D15 -0.29472 -0.00009 0.00863 -0.03863 -0.02992 -0.32464 D16 2.88358 -0.00019 0.01010 -0.02692 -0.01675 2.86683 D17 1.65055 -0.00002 0.01487 -0.05288 -0.03802 1.61252 D18 -1.45434 -0.00012 0.01634 -0.04118 -0.02485 -1.47919 D19 -0.07923 -0.00002 -0.01373 0.04641 0.03268 -0.04655 D20 3.10930 -0.00018 -0.01142 0.02979 0.01838 3.12768 D21 -3.14090 -0.00103 -0.04479 -0.02652 -0.07133 3.07096 D22 0.04763 -0.00119 -0.04248 -0.04314 -0.08562 -0.03799 D23 0.01038 0.00015 0.00916 -0.02564 -0.01648 -0.00611 D24 -3.08772 -0.00035 0.00467 -0.02256 -0.01788 -3.10560 D25 3.10568 0.00030 0.00692 -0.00933 -0.00241 3.10327 D26 0.00758 -0.00020 0.00243 -0.00624 -0.00380 0.00378 D27 -0.01557 -0.00013 0.00106 -0.00607 -0.00500 -0.02057 D28 -3.11471 -0.00024 -0.00417 0.00713 0.00297 -3.11174 D29 3.08268 0.00038 0.00554 -0.00913 -0.00359 3.07910 D30 -0.01646 0.00026 0.00031 0.00408 0.00439 -0.01207 D31 0.08934 0.00002 -0.00597 0.01455 0.00858 0.09791 D32 -3.08899 0.00013 -0.00567 0.02004 0.01436 -3.07463 D33 -3.09561 0.00014 -0.00066 0.00116 0.00051 -3.09510 D34 0.00925 0.00025 -0.00036 0.00665 0.00629 0.01554 Item Value Threshold Converged? Maximum Force 0.002474 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.085855 0.001800 NO RMS Displacement 0.017044 0.001200 NO Predicted change in Energy=-1.881061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148433 -0.169165 0.115069 2 6 0 0.115957 -0.145965 1.576813 3 6 0 1.275462 0.026998 2.270621 4 6 0 2.495041 0.124820 1.581028 5 6 0 2.584872 0.044311 0.173392 6 6 0 1.448831 -0.160285 -0.556870 7 1 0 1.470925 -0.290254 -1.631788 8 35 0 4.278782 0.139118 -0.653661 9 1 0 3.411933 0.228404 2.151400 10 1 0 1.272482 0.060141 3.352510 11 1 0 -0.837611 -0.290329 2.069846 12 7 0 -0.902338 -1.217923 -0.520721 13 8 0 -0.643807 -1.591039 -1.632552 14 8 0 -1.849358 -1.459649 0.175868 15 1 0 -0.355474 0.770779 -0.199657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462289 0.000000 3 C 2.440303 1.362255 0.000000 4 C 2.782451 2.394448 1.404450 0.000000 5 C 2.446468 2.846285 2.472494 1.412796 0.000000 6 C 1.463768 2.515822 2.838986 2.397176 1.365917 7 H 2.194346 3.485954 3.920160 3.397542 2.147437 8 Br 4.212572 4.731321 4.193320 2.859331 1.887416 9 H 3.867187 3.366565 2.149252 1.084778 2.151845 10 H 3.434690 2.129115 1.082400 2.153365 3.439391 11 H 2.192742 1.083150 2.146179 3.393797 3.927074 12 N 1.615005 2.566255 3.752897 4.214558 3.773017 13 O 2.388210 3.600764 4.640733 4.808705 4.044771 14 O 2.379121 2.747886 4.045073 4.833097 4.682339 15 H 1.111967 2.053902 3.052121 3.422505 3.051648 6 7 8 9 10 6 C 0.000000 7 H 1.082972 0.000000 8 Br 2.847391 3.004189 0.000000 9 H 3.367429 4.283577 2.937306 0.000000 10 H 3.919559 5.000538 5.009340 2.459315 0.000000 11 H 3.484877 4.362503 5.812004 4.281863 2.494102 12 N 2.578353 2.779823 5.357541 5.276839 4.622252 13 O 2.753776 2.482768 5.308819 5.837610 5.590116 14 O 3.619849 3.957194 6.387353 5.868001 4.706028 15 H 2.061553 2.551965 4.699090 4.473812 3.971541 11 12 13 14 15 11 H 0.000000 12 N 2.752392 0.000000 13 O 3.929015 1.200925 0.000000 14 O 2.445015 1.200214 2.177383 0.000000 15 H 2.551284 2.087361 2.777500 2.710631 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570418 0.118874 0.485776 2 6 0 1.721088 1.536080 0.158496 3 6 0 0.616247 2.278577 -0.130926 4 6 0 -0.647436 1.666828 -0.167672 5 6 0 -0.835963 0.288502 0.078636 6 6 0 0.250277 -0.496792 0.341553 7 1 0 0.167112 -1.568077 0.476678 8 35 0 -2.570576 -0.445453 -0.042873 9 1 0 -1.511637 2.266414 -0.432995 10 1 0 0.703683 3.332119 -0.363293 11 1 0 2.720778 1.952338 0.134782 12 7 0 2.775655 -0.790513 -0.087516 13 8 0 2.515865 -1.954412 -0.229180 14 8 0 3.808666 -0.202541 -0.253922 15 1 0 1.816606 0.044852 1.567618 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0484233 0.4737112 0.3908466 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 symmetry adapted basis functions of A symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 723.1002779157 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 326 RedAO= T EigKep= 2.70D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700539/Gau-6110.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000346 0.000103 -0.000754 Ang= -0.10 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) = -3010.68099203 A.U. after 12 cycles NFock= 12 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 -0.002451996 0.001411970 -0.000417221 2 6 -0.001161357 -0.005966962 -0.001457449 3 6 0.001224423 0.002287801 0.002452180 4 6 0.001102705 -0.000666950 -0.000124768 5 6 0.000724870 -0.000231578 -0.000147659 6 6 -0.000132707 -0.000855332 -0.000056040 7 1 -0.000122151 0.000133539 -0.000102415 8 35 0.000184589 0.000179832 -0.000172072 9 1 0.000010046 0.000121706 -0.000038724 10 1 0.000050118 0.000400060 0.000108132 11 1 -0.000341825 0.001485564 -0.000120111 12 7 0.003235150 0.004735370 0.000490979 13 8 0.000621890 -0.001221025 -0.001183126 14 8 -0.002685456 -0.002016358 0.001542073 15 1 -0.000258299 0.000202364 -0.000773779 ------------------------------------------------------------------- Cartesian Forces: Max 0.005966962 RMS 0.001608808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003420807 RMS 0.000804682 Search for a local minimum. Step number 11 out of a maximum of 83 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 8 9 10 11 DE= 3.16D-05 DEPred=-1.88D-04 R=-1.68D-01 Trust test=-1.68D-01 RLast= 2.16D-01 DXMaxT set to 8.92D-02 ITU= -1 -1 1 0 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00175 0.00499 0.01139 0.01547 0.01668 Eigenvalues --- 0.02012 0.02708 0.02759 0.02890 0.03271 Eigenvalues --- 0.05473 0.06319 0.07028 0.15532 0.15972 Eigenvalues --- 0.15999 0.16011 0.18333 0.19756 0.20157 Eigenvalues --- 0.21818 0.23304 0.23448 0.24775 0.26146 Eigenvalues --- 0.28026 0.29849 0.30985 0.31663 0.33227 Eigenvalues --- 0.33424 0.33710 0.34607 0.36893 0.51592 Eigenvalues --- 0.55052 0.58227 0.75720 0.98491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-3.41810525D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34314 0.31995 0.33691 Iteration 1 RMS(Cart)= 0.01394926 RMS(Int)= 0.00017179 Iteration 2 RMS(Cart)= 0.00021284 RMS(Int)= 0.00005975 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76333 0.00020 0.00115 0.00000 0.00111 2.76444 R2 2.76612 0.00053 0.00298 0.00000 0.00295 2.76907 R3 3.05192 -0.00207 -0.00195 0.00000 -0.00195 3.04997 R4 2.10131 0.00051 -0.00267 0.00000 -0.00267 2.09864 R5 2.57429 0.00325 0.00331 0.00000 0.00329 2.57758 R6 2.04686 0.00005 0.00046 0.00000 0.00046 2.04731 R7 2.65403 0.00130 0.00298 0.00000 0.00301 2.65703 R8 2.04544 0.00012 0.00004 0.00000 0.00004 2.04548 R9 2.66980 0.00056 0.00241 0.00000 0.00245 2.67225 R10 2.04993 -0.00000 0.00012 0.00000 0.00012 2.05005 R11 2.58121 0.00087 -0.00108 0.00000 -0.00107 2.58014 R12 3.56670 0.00025 -0.00001 0.00000 -0.00001 3.56669 R13 2.04652 0.00008 0.00001 0.00000 0.00001 2.04653 R14 2.26942 0.00161 0.00259 0.00000 0.00259 2.27201 R15 2.26808 0.00342 0.00161 0.00000 0.00161 2.26968 A1 2.06975 -0.00023 -0.00325 0.00000 -0.00321 2.06655 A2 1.97076 0.00052 -0.00949 0.00000 -0.00938 1.96138 A3 1.83325 0.00050 0.01387 0.00000 0.01389 1.84714 A4 1.98366 -0.00069 -0.00626 0.00000 -0.00614 1.97752 A5 1.84163 0.00012 0.00978 0.00000 0.00980 1.85143 A6 1.71394 -0.00007 0.00045 0.00000 0.00039 1.71433 A7 2.08545 0.00003 0.00135 0.00000 0.00151 2.08696 A8 2.06287 -0.00014 -0.00101 0.00000 -0.00071 2.06215 A9 2.13463 0.00014 -0.00110 0.00000 -0.00080 2.13382 A10 2.09197 -0.00046 -0.00223 0.00000 -0.00224 2.08972 A11 2.10669 0.00032 0.00179 0.00000 0.00181 2.10850 A12 2.08407 0.00013 0.00006 0.00000 0.00008 2.08415 A13 2.14178 -0.00009 0.00041 0.00000 0.00045 2.14223 A14 2.07425 0.00008 -0.00044 0.00000 -0.00046 2.07379 A15 2.06641 0.00002 0.00009 0.00000 0.00008 2.06649 A16 2.08097 0.00005 -0.00060 0.00000 -0.00056 2.08042 A17 2.08380 0.00008 -0.00075 0.00000 -0.00076 2.08304 A18 2.11728 -0.00011 0.00167 0.00000 0.00166 2.11895 A19 2.08790 0.00064 0.00266 0.00000 0.00263 2.09053 A20 2.06352 -0.00043 -0.00109 0.00000 -0.00107 2.06245 A21 2.13136 -0.00021 -0.00167 0.00000 -0.00166 2.12970 A22 2.01104 -0.00055 0.00066 0.00000 0.00067 2.01171 A23 1.99948 0.00159 0.00123 0.00000 0.00124 2.00072 A24 2.27132 -0.00098 -0.00153 0.00000 -0.00152 2.26980 D1 0.12178 0.00099 0.02412 0.00000 0.02411 0.14589 D2 -2.99671 -0.00027 -0.02237 0.00000 -0.02237 -3.01908 D3 2.50576 0.00022 -0.00090 0.00000 -0.00093 2.50483 D4 -0.61273 -0.00105 -0.04739 0.00000 -0.04741 -0.66014 D5 -1.92914 0.00059 0.00280 0.00000 0.00282 -1.92631 D6 1.23555 -0.00067 -0.04368 0.00000 -0.04365 1.19190 D7 -0.14831 -0.00042 -0.00391 0.00000 -0.00392 -0.15222 D8 3.02304 -0.00027 -0.00043 0.00000 -0.00043 3.02261 D9 -2.52700 -0.00013 0.02265 0.00000 0.02265 -2.50435 D10 0.64434 0.00001 0.02613 0.00000 0.02614 0.67048 D11 1.89820 0.00017 0.01956 0.00000 0.01954 1.91774 D12 -1.21364 0.00032 0.02305 0.00000 0.02303 -1.19062 D13 -2.74707 0.00099 0.04736 0.00000 0.04741 -2.69965 D14 0.44441 -0.00017 0.03965 0.00000 0.03970 0.48411 D15 -0.32464 0.00042 0.02517 0.00000 0.02512 -0.29952 D16 2.86683 -0.00073 0.01746 0.00000 0.01741 2.88424 D17 1.61252 0.00030 0.03448 0.00000 0.03448 1.64700 D18 -1.47919 -0.00086 0.02677 0.00000 0.02677 -1.45242 D19 -0.04655 -0.00105 -0.03024 0.00000 -0.03023 -0.07679 D20 3.12768 -0.00085 -0.01937 0.00000 -0.01937 3.10832 D21 3.07096 0.00026 0.01822 0.00000 0.01822 3.08918 D22 -0.03799 0.00047 0.02909 0.00000 0.02909 -0.00890 D23 -0.00611 0.00047 0.01668 0.00000 0.01670 0.01059 D24 -3.10560 0.00022 0.01473 0.00000 0.01474 -3.09086 D25 3.10327 0.00028 0.00600 0.00000 0.00601 3.10928 D26 0.00378 0.00002 0.00405 0.00000 0.00406 0.00783 D27 -0.02057 0.00017 0.00396 0.00000 0.00397 -0.01660 D28 -3.11174 -0.00022 -0.00461 0.00000 -0.00462 -3.11636 D29 3.07910 0.00043 0.00589 0.00000 0.00591 3.08500 D30 -0.01207 0.00004 -0.00268 0.00000 -0.00268 -0.01476 D31 0.09791 -0.00015 -0.00945 0.00000 -0.00945 0.08846 D32 -3.07463 -0.00030 -0.01306 0.00000 -0.01306 -3.08769 D33 -3.09510 0.00026 -0.00075 0.00000 -0.00075 -3.09586 D34 0.01554 0.00010 -0.00436 0.00000 -0.00436 0.01118 Item Value Threshold Converged? Maximum Force 0.003421 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.055057 0.001800 NO RMS Displacement 0.013991 0.001200 NO Predicted change in Energy=-1.483759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143345 -0.158229 0.114473 2 6 0 0.115897 -0.155736 1.577090 3 6 0 1.275420 0.026728 2.271852 4 6 0 2.496037 0.117474 1.579892 5 6 0 2.583890 0.039932 0.170663 6 6 0 1.445084 -0.149680 -0.558280 7 1 0 1.464918 -0.264847 -1.634932 8 35 0 4.277586 0.132205 -0.657108 9 1 0 3.414140 0.214700 2.149554 10 1 0 1.273687 0.062741 3.353671 11 1 0 -0.840682 -0.278757 2.070609 12 7 0 -0.895187 -1.219643 -0.517798 13 8 0 -0.614673 -1.620005 -1.616224 14 8 0 -1.853877 -1.451168 0.167671 15 1 0 -0.371457 0.774250 -0.199835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462877 0.000000 3 C 2.443376 1.363994 0.000000 4 C 2.785431 2.395771 1.406041 0.000000 5 C 2.449221 2.847334 2.475331 1.414092 0.000000 6 C 1.465330 2.515269 2.840696 2.397427 1.365353 7 H 2.195072 3.485520 3.922230 3.397715 2.145964 8 Br 4.215641 4.732251 4.195585 2.859773 1.887412 9 H 3.870236 3.367988 2.150445 1.084841 2.153106 10 H 3.437863 2.131772 1.082420 2.154861 3.442193 11 H 2.193013 1.083392 2.147488 3.395806 3.929255 12 N 1.613974 2.557879 3.747949 4.205780 3.763573 13 O 2.388868 3.588185 4.626156 4.786492 4.022333 14 O 2.379793 2.746746 4.050216 4.834952 4.681577 15 H 1.110553 2.063940 3.062716 3.438212 3.067664 6 7 8 9 10 6 C 0.000000 7 H 1.082975 0.000000 8 Br 2.848209 3.004145 0.000000 9 H 3.367836 4.283895 2.937634 0.000000 10 H 3.921462 5.003003 5.011445 2.460595 0.000000 11 H 3.486036 4.364289 5.814292 4.284068 2.496683 12 N 2.573582 2.780237 5.348315 5.267105 4.619176 13 O 2.742936 2.482237 5.284348 5.811932 5.576504 14 O 3.619947 3.958678 6.386091 5.869836 4.714252 15 H 2.069287 2.551764 4.715391 4.490375 3.979968 11 12 13 14 15 11 H 0.000000 12 N 2.754648 0.000000 13 O 3.929728 1.202297 0.000000 14 O 2.454035 1.201065 2.178627 0.000000 15 H 2.546353 2.085905 2.792448 2.699095 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573694 0.120734 0.500238 2 6 0 1.727575 1.531868 0.146646 3 6 0 0.622309 2.279316 -0.136532 4 6 0 -0.642450 1.666361 -0.176787 5 6 0 -0.833094 0.288631 0.078501 6 6 0 0.250729 -0.493141 0.358410 7 1 0 0.163700 -1.561558 0.512507 8 35 0 -2.568787 -0.442972 -0.041724 9 1 0 -1.505092 2.264689 -0.450160 10 1 0 0.710317 3.332466 -0.370541 11 1 0 2.726341 1.951606 0.141608 12 7 0 2.767859 -0.793331 -0.085740 13 8 0 2.491301 -1.950773 -0.257092 14 8 0 3.810231 -0.216838 -0.239602 15 1 0 1.832413 0.048418 1.577811 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0478650 0.4746815 0.3917925 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 symmetry adapted basis functions of A symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 723.2210822938 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 326 RedAO= T EigKep= 2.69D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700539/Gau-6110.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000279 -0.000143 0.001021 Ang= 0.12 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3010.68113870 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -0.001118157 -0.001208702 -0.000260282 2 6 -0.000834015 -0.000384225 -0.000328876 3 6 0.001087353 0.000326748 0.000545824 4 6 0.000162286 -0.000765896 -0.000025401 5 6 0.000425597 0.000085492 0.000727846 6 6 -0.000369052 0.000042387 -0.000365723 7 1 -0.000075097 -0.000157860 -0.000011046 8 35 0.000108533 0.000070052 -0.000163001 9 1 -0.000022380 0.000315199 -0.000071076 10 1 -0.000045174 0.000270119 0.000034336 11 1 0.000049369 0.000000949 -0.000087631 12 7 0.002521960 0.002521848 -0.000823170 13 8 -0.000213490 -0.000429778 0.000185119 14 8 -0.001681408 -0.001226587 0.000776553 15 1 0.000003674 0.000540255 -0.000133472 ------------------------------------------------------------------- Cartesian Forces: Max 0.002521960 RMS 0.000761469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002022374 RMS 0.000395966 Search for a local minimum. Step number 12 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -1.47D-04 DEPred=-1.48D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.5000D-01 4.0158D-01 Trust test= 9.88D-01 RLast= 1.34D-01 DXMaxT set to 1.50D-01 ITU= 1 -1 -1 1 0 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00185 0.00567 0.01201 0.01535 0.01635 Eigenvalues --- 0.02114 0.02709 0.02765 0.02879 0.03300 Eigenvalues --- 0.05530 0.06957 0.07382 0.15536 0.15958 Eigenvalues --- 0.15994 0.16009 0.18321 0.19204 0.19903 Eigenvalues --- 0.21804 0.23234 0.23428 0.24787 0.25775 Eigenvalues --- 0.28064 0.30342 0.31558 0.31967 0.33232 Eigenvalues --- 0.33424 0.33710 0.34595 0.38056 0.51797 Eigenvalues --- 0.55181 0.58170 0.74894 0.97255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-6.77960804D-05. RFO-DIIS uses 3 points instead of 4 DidBck=T Rises=F RFO-DIIS coefs: 0.17650 0.57055 0.25295 0.00000 Iteration 1 RMS(Cart)= 0.01495702 RMS(Int)= 0.00022085 Iteration 2 RMS(Cart)= 0.00024162 RMS(Int)= 0.00006469 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76444 0.00021 -0.00072 0.00164 0.00087 2.76530 R2 2.76907 0.00009 -0.00187 0.00193 0.00004 2.76911 R3 3.04997 -0.00103 0.00175 -0.00677 -0.00502 3.04495 R4 2.09864 0.00049 0.00157 0.00063 0.00220 2.10084 R5 2.57758 0.00133 -0.00178 0.00299 0.00119 2.57876 R6 2.04731 -0.00008 -0.00023 -0.00031 -0.00053 2.04678 R7 2.65703 0.00004 -0.00175 0.00025 -0.00148 2.65555 R8 2.04548 0.00004 -0.00000 0.00004 0.00004 2.04551 R9 2.67225 -0.00016 -0.00141 0.00018 -0.00119 2.67106 R10 2.05005 -0.00003 -0.00005 -0.00009 -0.00013 2.04992 R11 2.58014 0.00070 0.00056 0.00067 0.00126 2.58140 R12 3.56669 0.00017 0.00004 0.00072 0.00076 3.56745 R13 2.04653 0.00003 0.00003 -0.00002 0.00001 2.04654 R14 2.27201 -0.00008 -0.00143 0.00012 -0.00132 2.27070 R15 2.26968 0.00202 -0.00113 0.00422 0.00309 2.27278 A1 2.06655 -0.00020 0.00204 -0.00320 -0.00116 2.06539 A2 1.96138 0.00067 0.00532 0.00081 0.00622 1.96759 A3 1.84714 -0.00004 -0.00810 0.00381 -0.00430 1.84284 A4 1.97752 -0.00049 0.00391 -0.00507 -0.00106 1.97646 A5 1.85143 0.00004 -0.00580 0.00162 -0.00417 1.84726 A6 1.71433 0.00007 -0.00062 0.00470 0.00403 1.71836 A7 2.08696 -0.00004 -0.00106 0.00016 -0.00073 2.08623 A8 2.06215 -0.00004 0.00029 -0.00061 0.00002 2.06218 A9 2.13382 0.00008 0.00016 -0.00002 0.00048 2.13430 A10 2.08972 0.00001 0.00123 -0.00043 0.00075 2.09048 A11 2.10850 -0.00001 -0.00108 0.00002 -0.00104 2.10747 A12 2.08415 0.00001 0.00002 0.00046 0.00051 2.08466 A13 2.14223 -0.00007 -0.00019 -0.00043 -0.00060 2.14162 A14 2.07379 0.00009 0.00013 0.00081 0.00091 2.07471 A15 2.06649 -0.00001 -0.00001 0.00005 0.00000 2.06649 A16 2.08042 0.00011 0.00031 0.00034 0.00070 2.08112 A17 2.08304 0.00011 0.00044 0.00040 0.00082 2.08386 A18 2.11895 -0.00022 -0.00096 -0.00038 -0.00136 2.11759 A19 2.09053 0.00019 -0.00166 0.00149 -0.00019 2.09034 A20 2.06245 -0.00018 0.00074 -0.00134 -0.00059 2.06186 A21 2.12970 -0.00001 0.00096 -0.00016 0.00081 2.13051 A22 2.01171 0.00003 -0.00012 0.00097 0.00086 2.01257 A23 2.00072 0.00092 -0.00041 0.00309 0.00268 2.00340 A24 2.26980 -0.00093 0.00037 -0.00365 -0.00328 2.26652 D1 0.14589 0.00008 -0.01265 0.02442 0.01176 0.15765 D2 -3.01908 -0.00003 0.00038 0.00237 0.00275 -3.01633 D3 2.50483 -0.00014 0.00249 0.01365 0.01612 2.52094 D4 -0.66014 -0.00025 0.01552 -0.00840 0.00711 -0.65304 D5 -1.92631 0.00019 -0.00023 0.02137 0.02115 -1.90516 D6 1.19190 0.00008 0.01281 -0.00068 0.01214 1.20404 D7 -0.15222 0.00005 0.00133 -0.00753 -0.00620 -0.15842 D8 3.02261 0.00005 -0.00013 -0.00703 -0.00716 3.01545 D9 -2.50435 -0.00021 -0.01451 0.00086 -0.01364 -2.51799 D10 0.67048 -0.00021 -0.01596 0.00136 -0.01460 0.65588 D11 1.91774 -0.00010 -0.01232 -0.00334 -0.01568 1.90206 D12 -1.19062 -0.00010 -0.01378 -0.00284 -0.01663 -1.20725 D13 -2.69965 0.00031 -0.02657 -0.00730 -0.03382 -2.73347 D14 0.48411 -0.00021 -0.02355 -0.01628 -0.03978 0.44433 D15 -0.29952 0.00020 -0.01312 -0.01680 -0.02996 -0.32948 D16 2.88424 -0.00032 -0.01010 -0.02578 -0.03592 2.84832 D17 1.64700 0.00012 -0.01878 -0.01417 -0.03295 1.61405 D18 -1.45242 -0.00040 -0.01576 -0.02315 -0.03891 -1.49133 D19 -0.07679 -0.00021 0.01663 -0.02735 -0.01072 -0.08751 D20 3.10832 -0.00024 0.01130 -0.02858 -0.01728 3.09104 D21 3.08918 -0.00009 0.00304 -0.00435 -0.00131 3.08786 D22 -0.00890 -0.00012 -0.00230 -0.00558 -0.00787 -0.01677 D23 0.01059 0.00016 -0.00958 0.01369 0.00412 0.01471 D24 -3.09086 -0.00011 -0.00762 0.00094 -0.00667 -3.09753 D25 3.10928 0.00020 -0.00434 0.01489 0.01055 3.11983 D26 0.00783 -0.00008 -0.00238 0.00214 -0.00024 0.00760 D27 -0.01660 -0.00000 -0.00201 0.00357 0.00158 -0.01503 D28 -3.11636 -0.00016 0.00305 -0.00616 -0.00311 -3.11947 D29 3.08500 0.00027 -0.00396 0.01629 0.01234 3.09734 D30 -0.01476 0.00011 0.00110 0.00656 0.00765 -0.00710 D31 0.08846 -0.00008 0.00562 -0.00582 -0.00020 0.08826 D32 -3.08769 -0.00008 0.00712 -0.00636 0.00077 -3.08692 D33 -3.09586 0.00009 0.00049 0.00414 0.00463 -3.09122 D34 0.01118 0.00009 0.00200 0.00360 0.00560 0.01678 Item Value Threshold Converged? Maximum Force 0.002022 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.070297 0.001800 NO RMS Displacement 0.014966 0.001200 NO Predicted change in Energy=-3.424239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143590 -0.164610 0.115792 2 6 0 0.116745 -0.162876 1.578880 3 6 0 1.275974 0.029560 2.272675 4 6 0 2.496359 0.118183 1.581618 5 6 0 2.584567 0.033369 0.173461 6 6 0 1.445869 -0.159679 -0.555996 7 1 0 1.465930 -0.281101 -1.631961 8 35 0 4.277571 0.128285 -0.656335 9 1 0 3.413388 0.229729 2.150254 10 1 0 1.271813 0.081035 3.353881 11 1 0 -0.839408 -0.285805 2.072625 12 7 0 -0.898448 -1.213421 -0.524909 13 8 0 -0.636690 -1.582806 -1.637961 14 8 0 -1.842238 -1.476484 0.172623 15 1 0 -0.360894 0.776582 -0.193351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463335 0.000000 3 C 2.443796 1.364623 0.000000 4 C 2.786421 2.396157 1.405259 0.000000 5 C 2.449671 2.846728 2.473687 1.413464 0.000000 6 C 1.465351 2.514811 2.840079 2.397943 1.366019 7 H 2.194720 3.484792 3.921578 3.398279 2.147041 8 Br 4.215658 4.732170 4.195048 2.860289 1.887812 9 H 3.871190 3.368748 2.150253 1.084772 2.152489 10 H 3.437798 2.131738 1.082439 2.154486 3.441027 11 H 2.193210 1.083109 2.148097 3.395827 3.928397 12 N 1.611318 2.561287 3.754942 4.211335 3.764784 13 O 2.386580 3.596099 4.642314 4.803650 4.033580 14 O 2.380705 2.746040 4.049893 4.832355 4.677206 15 H 1.111717 2.061922 3.052648 3.427521 3.059846 6 7 8 9 10 6 C 0.000000 7 H 1.082980 0.000000 8 Br 2.848074 3.004125 0.000000 9 H 3.368465 4.284704 2.938374 0.000000 10 H 3.921145 5.002744 5.011851 2.461132 0.000000 11 H 3.485405 4.363320 5.813964 4.284632 2.496687 12 N 2.570440 2.772196 5.348703 5.275520 4.629327 13 O 2.744629 2.472950 5.295412 5.834294 5.597253 14 O 3.616145 3.953408 6.380793 5.868883 4.716310 15 H 2.067000 2.554521 4.706379 4.476241 3.966406 11 12 13 14 15 11 H 0.000000 12 N 2.758830 0.000000 13 O 3.935956 1.201601 0.000000 14 O 2.456296 1.202702 2.177811 0.000000 15 H 2.547997 2.087824 2.780229 2.721144 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574249 0.121753 0.494089 2 6 0 1.725304 1.534947 0.145641 3 6 0 0.616587 2.283565 -0.123640 4 6 0 -0.646479 1.669176 -0.167717 5 6 0 -0.833395 0.289214 0.074454 6 6 0 0.252491 -0.493501 0.346877 7 1 0 0.168491 -1.563661 0.490223 8 35 0 -2.568171 -0.445806 -0.044425 9 1 0 -1.512575 2.270047 -0.423768 10 1 0 0.701565 3.341199 -0.337803 11 1 0 2.723007 1.956487 0.141561 12 7 0 2.769127 -0.792868 -0.082177 13 8 0 2.504072 -1.956595 -0.221219 14 8 0 3.804260 -0.210186 -0.270517 15 1 0 1.822427 0.052557 1.575540 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0418103 0.4748224 0.3914575 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 symmetry adapted basis functions of A symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 723.1051814378 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 326 RedAO= T EigKep= 2.70D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700539/Gau-6110.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000010 0.000018 -0.000648 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) = -3010.68117787 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -0.001061771 -0.001356080 -0.000160275 2 6 -0.000591596 0.000162303 -0.000447549 3 6 0.000036876 0.000232308 0.000706666 4 6 0.000451275 0.000290597 -0.000293756 5 6 0.000285618 0.000027762 -0.000020902 6 6 0.000002580 -0.000165206 -0.000225885 7 1 -0.000071989 0.000061700 -0.000055230 8 35 0.000020731 -0.000065295 -0.000043245 9 1 0.000015746 -0.000081104 0.000017137 10 1 0.000041516 -0.000201900 0.000048326 11 1 -0.000094572 0.000032255 0.000039789 12 7 0.001069360 0.001527493 0.001277116 13 8 0.000298163 -0.000305241 -0.000983947 14 8 -0.000426270 -0.000299927 0.000123905 15 1 0.000024332 0.000140334 0.000017849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001527493 RMS 0.000501256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001374250 RMS 0.000274056 Search for a local minimum. Step number 13 out of a maximum of 83 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 8 9 10 11 12 13 DE= -3.92D-05 DEPred=-3.42D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 2.5227D-01 3.0991D-01 Trust test= 1.14D+00 RLast= 1.03D-01 DXMaxT set to 2.52D-01 ITU= 1 1 -1 -1 1 0 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00159 0.00594 0.01200 0.01572 0.01763 Eigenvalues --- 0.02224 0.02711 0.02802 0.02870 0.03610 Eigenvalues --- 0.05262 0.06926 0.07318 0.15534 0.15583 Eigenvalues --- 0.15996 0.16009 0.16893 0.18374 0.19909 Eigenvalues --- 0.21739 0.22600 0.23455 0.24766 0.25069 Eigenvalues --- 0.27817 0.30299 0.31580 0.32766 0.33237 Eigenvalues --- 0.33366 0.33690 0.34701 0.37634 0.53182 Eigenvalues --- 0.54573 0.57777 0.77892 0.94886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-2.85147992D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38817 -2.00000 0.90590 0.84018 0.86574 Iteration 1 RMS(Cart)= 0.00694479 RMS(Int)= 0.00016553 Iteration 2 RMS(Cart)= 0.00005430 RMS(Int)= 0.00015776 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76530 -0.00004 -0.00046 0.00107 0.00050 2.76581 R2 2.76911 0.00023 -0.00005 0.00111 0.00100 2.77011 R3 3.04495 -0.00137 0.00316 -0.01144 -0.00827 3.03668 R4 2.10084 0.00010 -0.00128 0.00242 0.00114 2.10198 R5 2.57876 0.00075 -0.00075 0.00322 0.00242 2.58118 R6 2.04678 0.00010 0.00032 -0.00018 0.00014 2.04692 R7 2.65555 0.00069 0.00077 -0.00005 0.00078 2.65633 R8 2.04551 0.00004 -0.00002 0.00017 0.00015 2.04566 R9 2.67106 0.00013 0.00056 -0.00078 -0.00012 2.67094 R10 2.04992 0.00001 0.00008 -0.00008 -0.00000 2.04992 R11 2.58140 0.00021 -0.00080 0.00152 0.00077 2.58217 R12 3.56745 0.00003 -0.00046 0.00083 0.00037 3.56782 R13 2.04654 0.00005 -0.00000 0.00016 0.00016 2.04669 R14 2.27070 0.00107 0.00075 0.00020 0.00095 2.27165 R15 2.27278 0.00047 -0.00195 0.00371 0.00176 2.27454 A1 2.06539 0.00014 0.00069 -0.00064 0.00017 2.06555 A2 1.96759 0.00040 -0.00386 0.00905 0.00548 1.97307 A3 1.84284 -0.00013 0.00224 -0.00531 -0.00303 1.83981 A4 1.97646 -0.00050 0.00051 -0.00361 -0.00279 1.97367 A5 1.84726 -0.00000 0.00224 -0.00536 -0.00306 1.84420 A6 1.71836 0.00007 -0.00234 0.00525 0.00274 1.72110 A7 2.08623 -0.00012 -0.00002 -0.00118 -0.00076 2.08547 A8 2.06218 0.00006 -0.00076 0.00039 0.00041 2.06259 A9 2.13430 0.00006 -0.00105 0.00060 0.00032 2.13463 A10 2.09048 -0.00010 -0.00037 0.00054 0.00013 2.09061 A11 2.10747 0.00006 0.00053 -0.00101 -0.00042 2.10704 A12 2.08466 0.00003 -0.00036 0.00043 0.00013 2.08478 A13 2.14162 0.00002 0.00026 -0.00020 0.00017 2.14180 A14 2.07471 -0.00001 -0.00051 0.00062 0.00008 2.07478 A15 2.06649 -0.00000 0.00004 -0.00026 -0.00025 2.06624 A16 2.08112 -0.00007 -0.00052 0.00037 -0.00005 2.08107 A17 2.08386 0.00011 -0.00046 0.00126 0.00078 2.08465 A18 2.11759 -0.00004 0.00081 -0.00154 -0.00075 2.11684 A19 2.09034 0.00014 0.00012 0.00024 0.00028 2.09062 A20 2.06186 -0.00014 0.00035 -0.00131 -0.00092 2.06094 A21 2.13051 -0.00000 -0.00050 0.00109 0.00063 2.13115 A22 2.01257 -0.00029 -0.00054 -0.00018 -0.00069 2.01187 A23 2.00340 0.00042 -0.00166 0.00423 0.00259 2.00599 A24 2.26652 -0.00014 0.00199 -0.00382 -0.00181 2.26470 D1 0.15765 -0.00003 -0.00768 0.00869 0.00099 0.15864 D2 -3.01633 0.00003 -0.00203 0.00212 0.00009 -3.01624 D3 2.52094 -0.00019 -0.00962 0.01293 0.00324 2.52418 D4 -0.65304 -0.00013 -0.00397 0.00637 0.00234 -0.65069 D5 -1.90516 -0.00001 -0.01296 0.02002 0.00711 -1.89805 D6 1.20404 0.00004 -0.00731 0.01346 0.00622 1.21026 D7 -0.15842 0.00004 0.00383 -0.00356 0.00027 -0.15816 D8 3.01545 0.00007 0.00436 -0.00403 0.00033 3.01578 D9 -2.51799 -0.00017 0.00767 -0.01315 -0.00546 -2.52345 D10 0.65588 -0.00014 0.00820 -0.01362 -0.00539 0.65049 D11 1.90206 -0.00004 0.00909 -0.01489 -0.00585 1.89621 D12 -1.20725 -0.00001 0.00962 -0.01536 -0.00579 -1.21304 D13 -2.73347 -0.00002 0.01945 -0.03727 -0.01769 -2.75116 D14 0.44433 -0.00008 0.02318 -0.04313 -0.01981 0.42452 D15 -0.32948 0.00009 0.01794 -0.03226 -0.01445 -0.34394 D16 2.84832 0.00004 0.02167 -0.03812 -0.01658 2.83174 D17 1.61405 -0.00003 0.01939 -0.03681 -0.01742 1.59663 D18 -1.49133 -0.00009 0.02313 -0.04267 -0.01954 -1.51088 D19 -0.08751 0.00001 0.00722 -0.00869 -0.00144 -0.08895 D20 3.09104 0.00013 0.01104 -0.00764 0.00342 3.09446 D21 3.08786 -0.00005 0.00130 -0.00184 -0.00051 3.08735 D22 -0.01677 0.00007 0.00511 -0.00078 0.00435 -0.01242 D23 0.01471 -0.00000 -0.00297 0.00355 0.00062 0.01534 D24 -3.09753 0.00009 0.00375 -0.00302 0.00076 -3.09677 D25 3.11983 -0.00013 -0.00669 0.00248 -0.00419 3.11565 D26 0.00760 -0.00004 0.00003 -0.00409 -0.00405 0.00355 D27 -0.01503 0.00004 -0.00106 0.00179 0.00075 -0.01428 D28 -3.11947 0.00005 0.00205 -0.00093 0.00112 -3.11836 D29 3.09734 -0.00005 -0.00777 0.00835 0.00062 3.09796 D30 -0.00710 -0.00004 -0.00465 0.00563 0.00099 -0.00612 D31 0.08826 -0.00007 0.00038 -0.00152 -0.00116 0.08710 D32 -3.08692 -0.00010 -0.00016 -0.00108 -0.00125 -3.08818 D33 -3.09122 -0.00008 -0.00281 0.00131 -0.00150 -3.09272 D34 0.01678 -0.00011 -0.00335 0.00176 -0.00160 0.01518 Item Value Threshold Converged? Maximum Force 0.001374 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.035459 0.001800 NO RMS Displacement 0.006951 0.001200 NO Predicted change in Energy=-1.405665D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142085 -0.167673 0.117318 2 6 0 0.115146 -0.162481 1.580662 3 6 0 1.275671 0.033516 2.273814 4 6 0 2.496105 0.120430 1.581792 5 6 0 2.584029 0.031201 0.173952 6 6 0 1.444760 -0.163779 -0.554863 7 1 0 1.463747 -0.287504 -1.630669 8 35 0 4.276506 0.122196 -0.657802 9 1 0 3.413370 0.234008 2.149642 10 1 0 1.272170 0.084499 3.355126 11 1 0 -0.840836 -0.284714 2.075072 12 7 0 -0.896406 -1.210841 -0.527346 13 8 0 -0.640362 -1.564042 -1.647499 14 8 0 -1.834096 -1.491846 0.173019 15 1 0 -0.357762 0.776994 -0.190923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463601 0.000000 3 C 2.444580 1.365904 0.000000 4 C 2.787311 2.397709 1.405670 0.000000 5 C 2.450683 2.848110 2.474111 1.413402 0.000000 6 C 1.465880 2.515620 2.840587 2.398207 1.366427 7 H 2.194677 3.485255 3.922170 3.398835 2.147851 8 Br 4.216429 4.733781 4.196100 2.861051 1.888008 9 H 3.872079 3.370345 2.150668 1.084771 2.152275 10 H 3.438616 2.132704 1.082519 2.154999 3.441465 11 H 2.193772 1.083182 2.149504 3.397447 3.929855 12 N 1.606940 2.562420 3.756706 4.210686 3.761371 13 O 2.382572 3.599471 4.647588 4.806578 4.032267 14 O 2.379460 2.747401 4.051015 4.830602 4.673275 15 H 1.112319 2.060284 3.048900 3.423179 3.056710 6 7 8 9 10 6 C 0.000000 7 H 1.083063 0.000000 8 Br 2.848010 3.004320 0.000000 9 H 3.368680 4.285295 2.939260 0.000000 10 H 3.921664 5.003323 5.013088 2.461764 0.000000 11 H 3.486421 4.363900 5.815614 4.286362 2.497929 12 N 2.564791 2.764089 5.343503 5.275227 4.631870 13 O 2.739036 2.461118 5.291359 5.838150 5.603724 14 O 3.611713 3.947087 6.374547 5.866985 4.718003 15 H 2.065573 2.554196 4.703527 4.471523 3.963672 11 12 13 14 15 11 H 0.000000 12 N 2.762858 0.000000 13 O 3.941371 1.202103 0.000000 14 O 2.462019 1.203636 2.178188 0.000000 15 H 2.548592 2.086817 2.771628 2.731236 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576466 0.123036 0.491397 2 6 0 1.726903 1.537607 0.147178 3 6 0 0.616023 2.287044 -0.117361 4 6 0 -0.646976 1.671635 -0.162244 5 6 0 -0.832723 0.290689 0.074809 6 6 0 0.254248 -0.492407 0.343837 7 1 0 0.171683 -1.563126 0.484441 8 35 0 -2.566548 -0.446715 -0.046269 9 1 0 -1.513899 2.272696 -0.415025 10 1 0 0.700561 3.344822 -0.331383 11 1 0 2.724440 1.959728 0.143041 12 7 0 2.765561 -0.793706 -0.081223 13 8 0 2.501356 -1.960109 -0.202674 14 8 0 3.799081 -0.212836 -0.288989 15 1 0 1.820337 0.054779 1.574504 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0361001 0.4755758 0.3917224 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 symmetry adapted basis functions of A symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 723.1500231367 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 326 RedAO= T EigKep= 2.71D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700539/Gau-6110.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000146 -0.000054 0.000058 Ang= 0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3010.68119580 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 -0.000632761 -0.000715015 -0.000293137 2 6 0.000360715 0.000162295 0.000029800 3 6 -0.000732968 -0.000241741 0.000019891 4 6 0.000204025 0.000249515 -0.000248239 5 6 -0.000010125 0.000077253 -0.000233938 6 6 0.000270487 -0.000029702 0.000065488 7 1 -0.000035709 0.000029599 0.000040042 8 35 -0.000051515 -0.000049358 0.000048412 9 1 -0.000003369 -0.000093952 0.000058304 10 1 0.000017093 0.000020707 -0.000028410 11 1 -0.000026714 -0.000006164 0.000035735 12 7 0.000176152 0.000627154 0.001514294 13 8 0.000106025 -0.000185455 -0.000805686 14 8 0.000287308 0.000126687 -0.000274281 15 1 0.000071355 0.000028175 0.000071722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514294 RMS 0.000355267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910600 RMS 0.000176321 Search for a local minimum. Step number 14 out of a maximum of 83 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 8 9 10 11 12 13 14 DE= -1.79D-05 DEPred=-1.41D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-02 DXNew= 4.2426D-01 1.4532D-01 Trust test= 1.28D+00 RLast= 4.84D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 -1 -1 1 0 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00129 0.00577 0.01201 0.01604 0.01776 Eigenvalues --- 0.02186 0.02713 0.02839 0.02865 0.03513 Eigenvalues --- 0.04840 0.06904 0.07355 0.13950 0.15562 Eigenvalues --- 0.16006 0.16020 0.16191 0.18380 0.20658 Eigenvalues --- 0.21625 0.22047 0.23424 0.24862 0.25117 Eigenvalues --- 0.27675 0.30409 0.31474 0.32199 0.33240 Eigenvalues --- 0.33382 0.33699 0.34667 0.41555 0.52346 Eigenvalues --- 0.54790 0.58384 0.83861 0.95423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-1.59956216D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07126 -0.15475 -2.00000 0.74046 0.66689 RFO-DIIS coefs: 0.67613 Iteration 1 RMS(Cart)= 0.00912918 RMS(Int)= 0.00015095 Iteration 2 RMS(Cart)= 0.00009385 RMS(Int)= 0.00012485 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76581 -0.00015 -0.00002 0.00020 0.00010 2.76590 R2 2.77011 0.00012 -0.00006 0.00134 0.00123 2.77135 R3 3.03668 -0.00091 -0.00001 -0.01011 -0.01012 3.02656 R4 2.10198 -0.00003 0.00004 0.00093 0.00097 2.10295 R5 2.58118 -0.00050 -0.00005 -0.00083 -0.00092 2.58026 R6 2.04692 0.00004 0.00003 0.00013 0.00017 2.04708 R7 2.65633 0.00035 -0.00003 0.00080 0.00081 2.65715 R8 2.04566 -0.00003 0.00001 0.00004 0.00005 2.04571 R9 2.67094 0.00003 -0.00012 -0.00038 -0.00042 2.67053 R10 2.04992 0.00002 0.00001 0.00005 0.00006 2.04998 R11 2.58217 -0.00019 -0.00004 0.00027 0.00028 2.58245 R12 3.56782 -0.00007 -0.00003 -0.00026 -0.00029 3.56753 R13 2.04669 -0.00004 0.00001 -0.00012 -0.00010 2.04659 R14 2.27165 0.00083 0.00005 0.00159 0.00164 2.27329 R15 2.27454 -0.00041 -0.00024 0.00131 0.00107 2.27561 A1 2.06555 0.00009 0.00021 -0.00037 -0.00008 2.06547 A2 1.97307 -0.00012 0.00013 0.00391 0.00427 1.97734 A3 1.83981 -0.00005 -0.00063 -0.00369 -0.00429 1.83552 A4 1.97367 0.00006 0.00000 -0.00015 0.00009 1.97377 A5 1.84420 -0.00004 -0.00044 -0.00366 -0.00407 1.84013 A6 1.72110 0.00005 -0.00007 0.00343 0.00323 1.72433 A7 2.08547 0.00002 -0.00042 -0.00037 -0.00043 2.08504 A8 2.06259 0.00001 -0.00054 0.00019 0.00027 2.06286 A9 2.13463 -0.00003 -0.00059 0.00006 0.00009 2.13471 A10 2.09061 -0.00001 0.00009 0.00034 0.00040 2.09101 A11 2.10704 0.00003 -0.00008 -0.00009 -0.00013 2.10691 A12 2.08478 -0.00001 -0.00007 -0.00016 -0.00019 2.08459 A13 2.14180 0.00004 -0.00003 0.00016 0.00021 2.14201 A14 2.07478 -0.00007 -0.00003 -0.00026 -0.00031 2.07447 A15 2.06624 0.00003 0.00001 0.00009 0.00007 2.06632 A16 2.08107 -0.00012 -0.00012 -0.00040 -0.00043 2.08065 A17 2.08465 0.00004 0.00004 0.00069 0.00072 2.08537 A18 2.11684 0.00008 -0.00001 -0.00031 -0.00034 2.11650 A19 2.09062 -0.00000 -0.00005 -0.00000 -0.00011 2.09051 A20 2.06094 -0.00003 0.00002 -0.00088 -0.00084 2.06011 A21 2.13115 0.00003 0.00003 0.00083 0.00089 2.13204 A22 2.01187 0.00002 -0.00014 0.00018 0.00005 2.01192 A23 2.00599 0.00001 -0.00009 0.00174 0.00166 2.00765 A24 2.26470 -0.00003 0.00016 -0.00192 -0.00174 2.26296 D1 0.15864 -0.00002 -0.00203 0.00528 0.00323 0.16187 D2 -3.01624 -0.00001 -0.00028 0.00135 0.00107 -3.01516 D3 2.52418 0.00003 -0.00081 0.00932 0.00846 2.53264 D4 -0.65069 0.00004 0.00094 0.00539 0.00630 -0.64439 D5 -1.89805 0.00001 -0.00131 0.01299 0.01172 -1.88633 D6 1.21026 0.00002 0.00045 0.00906 0.00956 1.21982 D7 -0.15816 -0.00001 0.00065 -0.00389 -0.00324 -0.16139 D8 3.01578 0.00000 0.00060 -0.00197 -0.00137 3.01442 D9 -2.52345 0.00001 -0.00059 -0.00962 -0.01020 -2.53365 D10 0.65049 0.00002 -0.00064 -0.00771 -0.00833 0.64216 D11 1.89621 -0.00005 -0.00019 -0.01162 -0.01185 1.88436 D12 -1.21304 -0.00004 -0.00024 -0.00970 -0.00998 -1.22302 D13 -2.75116 -0.00011 -0.00095 -0.02480 -0.02565 -2.77681 D14 0.42452 -0.00001 -0.00034 -0.02464 -0.02488 0.39963 D15 -0.34394 -0.00004 0.00039 -0.02121 -0.02092 -0.36486 D16 2.83174 0.00006 0.00100 -0.02105 -0.02015 2.81159 D17 1.59663 -0.00004 -0.00019 -0.02365 -0.02384 1.57279 D18 -1.51088 0.00006 0.00042 -0.02349 -0.02307 -1.53395 D19 -0.08895 0.00005 0.00228 -0.00310 -0.00080 -0.08975 D20 3.09446 0.00002 0.00270 -0.00577 -0.00306 3.09140 D21 3.08735 0.00004 0.00043 0.00100 0.00145 3.08880 D22 -0.01242 0.00001 0.00085 -0.00167 -0.00081 -0.01323 D23 0.01534 -0.00004 -0.00120 -0.00067 -0.00184 0.01350 D24 -3.09677 0.00003 -0.00010 -0.00065 -0.00072 -3.09749 D25 3.11565 -0.00001 -0.00160 0.00198 0.00040 3.11604 D26 0.00355 0.00006 -0.00049 0.00199 0.00151 0.00505 D27 -0.01428 0.00001 -0.00028 0.00213 0.00187 -0.01241 D28 -3.11836 0.00006 0.00063 0.00252 0.00314 -3.11522 D29 3.09796 -0.00006 -0.00138 0.00210 0.00075 3.09872 D30 -0.00612 -0.00001 -0.00047 0.00249 0.00202 -0.00409 D31 0.08710 0.00001 0.00045 0.00027 0.00072 0.08782 D32 -3.08818 -0.00001 0.00050 -0.00176 -0.00126 -3.08944 D33 -3.09272 -0.00004 -0.00045 -0.00010 -0.00055 -3.09327 D34 0.01518 -0.00006 -0.00040 -0.00213 -0.00253 0.01265 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.047283 0.001800 NO RMS Displacement 0.009132 0.001200 NO Predicted change in Energy=-7.882014D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142105 -0.173419 0.118165 2 6 0 0.114850 -0.165572 1.581544 3 6 0 1.274470 0.035460 2.273804 4 6 0 2.495226 0.124121 1.581695 5 6 0 2.584347 0.029407 0.174509 6 6 0 1.445559 -0.170727 -0.553934 7 1 0 1.464044 -0.297749 -1.629310 8 35 0 4.276715 0.118098 -0.657365 9 1 0 3.411775 0.242474 2.149784 10 1 0 1.270502 0.091329 3.354899 11 1 0 -0.841047 -0.287927 2.076281 12 7 0 -0.896144 -1.206953 -0.529074 13 8 0 -0.653189 -1.539021 -1.659491 14 8 0 -1.824544 -1.506073 0.177114 15 1 0 -0.350542 0.776516 -0.187325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463654 0.000000 3 C 2.443903 1.365415 0.000000 4 C 2.787047 2.397940 1.406101 0.000000 5 C 2.451297 2.848891 2.474440 1.413182 0.000000 6 C 1.466533 2.516164 2.840403 2.397843 1.366573 7 H 2.194687 3.485309 3.921896 3.398803 2.148458 8 Br 4.216804 4.734375 4.196673 2.861316 1.887854 9 H 3.871845 3.370328 2.150885 1.084801 2.152149 10 H 3.437996 2.132210 1.082545 2.155291 3.441642 11 H 2.194064 1.083270 2.149188 3.397811 3.930745 12 N 1.601584 2.561502 3.756499 4.210522 3.759977 13 O 2.378534 3.602854 4.654640 4.814960 4.037965 14 O 2.376373 2.744197 4.046768 4.826054 4.668621 15 H 1.112835 2.057430 3.040886 3.413715 3.050027 6 7 8 9 10 6 C 0.000000 7 H 1.083009 0.000000 8 Br 2.847730 3.004783 0.000000 9 H 3.368506 4.285679 2.940014 0.000000 10 H 3.921517 5.003117 5.013611 2.461746 0.000000 11 H 3.487167 4.364051 5.816285 4.286400 2.497467 12 N 2.560851 2.758198 5.341413 5.275915 4.633048 13 O 2.738471 2.454453 5.296626 5.848780 5.612730 14 O 3.607098 3.941830 6.368646 5.862413 4.714798 15 H 2.063407 2.554620 4.697442 4.461200 3.955328 11 12 13 14 15 11 H 0.000000 12 N 2.763244 0.000000 13 O 3.944175 1.202971 0.000000 14 O 2.461296 1.204201 2.178595 0.000000 15 H 2.549029 2.085336 2.760539 2.741480 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577783 0.122387 0.485595 2 6 0 1.727179 1.538501 0.147094 3 6 0 0.615496 2.288575 -0.109634 4 6 0 -0.648050 1.673219 -0.153322 5 6 0 -0.833011 0.290937 0.075082 6 6 0 0.255170 -0.493358 0.336355 7 1 0 0.174343 -1.564862 0.471464 8 35 0 -2.566075 -0.447465 -0.048397 9 1 0 -1.515744 2.276004 -0.399397 10 1 0 0.698839 3.347893 -0.316516 11 1 0 2.724547 1.961248 0.142905 12 7 0 2.764075 -0.792666 -0.080498 13 8 0 2.507194 -1.963760 -0.178942 14 8 0 3.792817 -0.209712 -0.308434 15 1 0 1.814618 0.055886 1.570900 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0336409 0.4758914 0.3917402 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 symmetry adapted basis functions of A symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 723.2326039941 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 326 RedAO= T EigKep= 2.71D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700539/Gau-6110.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000058 -0.000014 -0.000177 Ang= -0.02 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3010.68120482 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 -0.000114406 -0.000270033 -0.000342699 2 6 0.000035814 0.000030115 0.000026700 3 6 -0.000276863 -0.000000891 0.000106900 4 6 0.000114820 0.000093582 -0.000065911 5 6 -0.000143240 0.000024363 -0.000251852 6 6 0.000117369 0.000062033 0.000177001 7 1 -0.000019338 -0.000015462 0.000003219 8 35 -0.000009908 -0.000015015 0.000050468 9 1 -0.000016836 -0.000058569 0.000045754 10 1 0.000047703 -0.000039901 -0.000039922 11 1 0.000034765 -0.000015332 -0.000018975 12 7 -0.000348699 0.000107330 0.000924557 13 8 0.000037979 -0.000058420 -0.000225225 14 8 0.000481293 0.000174510 -0.000437314 15 1 0.000059548 -0.000018311 0.000047301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924557 RMS 0.000209430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000669951 RMS 0.000105467 Search for a local minimum. Step number 15 out of a maximum of 83 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 8 9 10 11 12 13 14 15 DE= -9.02D-06 DEPred=-7.88D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 4.2426D-01 1.9505D-01 Trust test= 1.14D+00 RLast= 6.50D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 -1 -1 1 0 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00166 0.00533 0.01204 0.01615 0.01804 Eigenvalues --- 0.02206 0.02723 0.02790 0.02855 0.03348 Eigenvalues --- 0.04575 0.06899 0.07281 0.13020 0.15553 Eigenvalues --- 0.16008 0.16034 0.16194 0.18361 0.20761 Eigenvalues --- 0.21629 0.22004 0.23397 0.24885 0.25156 Eigenvalues --- 0.27732 0.30405 0.31679 0.32210 0.33255 Eigenvalues --- 0.33375 0.33698 0.34653 0.39175 0.51392 Eigenvalues --- 0.54578 0.58139 0.79034 0.99063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-2.63843201D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81466 -0.02711 -0.11673 3.00000 -0.90840 RFO-DIIS coefs: -0.85761 -0.90481 Iteration 1 RMS(Cart)= 0.00170654 RMS(Int)= 0.00015680 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00015678 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76590 -0.00002 -0.00054 0.00049 0.00006 2.76596 R2 2.77135 -0.00006 -0.00055 0.00052 0.00002 2.77137 R3 3.02656 -0.00036 0.00532 -0.00968 -0.00436 3.02220 R4 2.10295 -0.00006 -0.00111 0.00113 0.00002 2.10298 R5 2.58026 -0.00014 -0.00082 0.00041 -0.00036 2.57990 R6 2.04708 -0.00004 0.00011 -0.00033 -0.00023 2.04686 R7 2.65715 0.00012 0.00020 0.00032 0.00045 2.65759 R8 2.04571 -0.00004 -0.00005 -0.00014 -0.00019 2.04552 R9 2.67053 0.00007 0.00057 -0.00044 0.00002 2.67055 R10 2.04998 0.00000 0.00003 -0.00001 0.00002 2.05000 R11 2.58245 -0.00018 -0.00056 0.00021 -0.00041 2.58204 R12 3.56753 -0.00003 -0.00027 0.00007 -0.00020 3.56733 R13 2.04659 -0.00000 -0.00002 -0.00000 -0.00002 2.04657 R14 2.27329 0.00023 -0.00011 0.00096 0.00085 2.27414 R15 2.27561 -0.00067 -0.00161 0.00078 -0.00083 2.27478 A1 2.06547 0.00005 0.00052 -0.00049 -0.00007 2.06541 A2 1.97734 -0.00015 -0.00358 0.00410 0.00022 1.97756 A3 1.83552 -0.00000 0.00271 -0.00404 -0.00134 1.83418 A4 1.97377 0.00012 0.00134 0.00004 0.00105 1.97482 A5 1.84013 -0.00004 0.00270 -0.00421 -0.00155 1.83858 A6 1.72433 0.00003 -0.00269 0.00401 0.00149 1.72582 A7 2.08504 0.00001 0.00089 -0.00049 -0.00002 2.08502 A8 2.06286 -0.00000 0.00065 0.00005 -0.00007 2.06279 A9 2.13471 -0.00000 0.00056 0.00032 0.00010 2.13481 A10 2.09101 -0.00005 -0.00036 0.00015 -0.00017 2.09084 A11 2.10691 0.00007 0.00049 0.00009 0.00052 2.10744 A12 2.08459 -0.00002 -0.00010 -0.00025 -0.00041 2.08419 A13 2.14201 0.00001 0.00022 0.00003 0.00016 2.14217 A14 2.07447 -0.00005 -0.00030 -0.00031 -0.00056 2.07390 A15 2.06632 0.00004 -0.00000 0.00032 0.00036 2.06668 A16 2.08065 -0.00003 -0.00002 -0.00009 -0.00023 2.08042 A17 2.08537 -0.00005 -0.00058 0.00038 -0.00018 2.08518 A18 2.11650 0.00008 0.00062 -0.00031 0.00034 2.11684 A19 2.09051 0.00001 -0.00009 0.00012 0.00011 2.09062 A20 2.06011 -0.00003 0.00060 -0.00108 -0.00052 2.05958 A21 2.13204 0.00002 -0.00050 0.00096 0.00042 2.13246 A22 2.01192 -0.00002 -0.00013 -0.00024 -0.00039 2.01153 A23 2.00765 0.00006 -0.00174 0.00291 0.00116 2.00882 A24 2.26296 -0.00003 0.00182 -0.00261 -0.00080 2.26217 D1 0.16187 -0.00002 -0.00502 0.00621 0.00122 0.16309 D2 -3.01516 -0.00000 -0.00091 0.00251 0.00160 -3.01356 D3 2.53264 0.00004 -0.00762 0.01069 0.00314 2.53578 D4 -0.64439 0.00006 -0.00351 0.00699 0.00352 -0.64087 D5 -1.88633 0.00001 -0.01062 0.01491 0.00425 -1.88208 D6 1.21982 0.00002 -0.00651 0.01121 0.00463 1.22445 D7 -0.16139 -0.00001 0.00263 -0.00445 -0.00181 -0.16320 D8 3.01442 -0.00002 0.00255 -0.00437 -0.00182 3.01259 D9 -2.53365 0.00005 0.00725 -0.01061 -0.00338 -2.53703 D10 0.64216 0.00004 0.00717 -0.01053 -0.00339 0.63877 D11 1.88436 -0.00002 0.00828 -0.01306 -0.00473 1.87964 D12 -1.22302 -0.00002 0.00820 -0.01299 -0.00474 -1.22776 D13 -2.77681 -0.00003 0.01916 -0.02001 -0.00099 -2.77780 D14 0.39963 0.00000 0.02152 -0.02176 -0.00038 0.39926 D15 -0.36486 0.00000 0.01635 -0.01613 0.00034 -0.36451 D16 2.81159 0.00003 0.01872 -0.01789 0.00096 2.81254 D17 1.57279 0.00001 0.01852 -0.01884 -0.00030 1.57249 D18 -1.53395 0.00004 0.02088 -0.02059 0.00031 -1.53364 D19 -0.08975 0.00003 0.00440 -0.00452 -0.00014 -0.08989 D20 3.09140 0.00004 0.00580 -0.00444 0.00135 3.09275 D21 3.08880 0.00001 0.00014 -0.00066 -0.00054 3.08826 D22 -0.01323 0.00003 0.00155 -0.00057 0.00096 -0.01228 D23 0.01350 -0.00001 -0.00133 0.00094 -0.00043 0.01307 D24 -3.09749 0.00003 0.00201 -0.00065 0.00133 -3.09616 D25 3.11604 -0.00002 -0.00272 0.00086 -0.00188 3.11416 D26 0.00505 0.00001 0.00062 -0.00073 -0.00012 0.00493 D27 -0.01241 -0.00001 -0.00105 0.00093 -0.00015 -0.01256 D28 -3.11522 0.00003 0.00026 0.00166 0.00193 -3.11329 D29 3.09872 -0.00005 -0.00438 0.00250 -0.00192 3.09680 D30 -0.00409 -0.00001 -0.00307 0.00323 0.00016 -0.00394 D31 0.08782 0.00002 0.00029 0.00097 0.00127 0.08909 D32 -3.08944 0.00003 0.00040 0.00085 0.00126 -3.08818 D33 -3.09327 -0.00002 -0.00109 0.00024 -0.00086 -3.09413 D34 0.01265 -0.00001 -0.00099 0.00012 -0.00086 0.01179 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.006489 0.001800 NO RMS Displacement 0.001707 0.001200 NO Predicted change in Energy=-9.113517D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142167 -0.175067 0.118097 2 6 0 0.114864 -0.166935 1.581505 3 6 0 1.274020 0.035927 2.273630 4 6 0 2.494762 0.126034 1.581201 5 6 0 2.584095 0.030446 0.174077 6 6 0 1.445696 -0.172187 -0.553881 7 1 0 1.463862 -0.301183 -1.629016 8 35 0 4.276690 0.118139 -0.657201 9 1 0 3.411037 0.244597 2.149705 10 1 0 1.270702 0.090866 3.354672 11 1 0 -0.840745 -0.290937 2.076127 12 7 0 -0.896172 -1.205390 -0.528411 13 8 0 -0.653656 -1.536901 -1.659565 14 8 0 -1.825155 -1.503998 0.176476 15 1 0 -0.348038 0.776552 -0.186120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463685 0.000000 3 C 2.443753 1.365222 0.000000 4 C 2.786761 2.397863 1.406339 0.000000 5 C 2.451200 2.849020 2.474762 1.413193 0.000000 6 C 1.466544 2.516150 2.840352 2.397509 1.366358 7 H 2.194354 3.485006 3.921776 3.398641 2.148498 8 Br 4.216792 4.734329 4.196731 2.861079 1.887748 9 H 3.871571 3.370011 2.150755 1.084811 2.152394 10 H 3.437983 2.132263 1.082443 2.155170 3.441633 11 H 2.193952 1.083151 2.148971 3.397709 3.930727 12 N 1.599277 2.559751 3.755267 4.209701 3.759393 13 O 2.376554 3.601661 4.654003 4.814609 4.037555 14 O 2.374831 2.743267 4.046517 4.826172 4.668620 15 H 1.112846 2.056439 3.038085 3.410001 3.046936 6 7 8 9 10 6 C 0.000000 7 H 1.082999 0.000000 8 Br 2.847716 3.005371 0.000000 9 H 3.368331 4.285802 2.940080 0.000000 10 H 3.921301 5.002815 5.013166 2.461019 0.000000 11 H 3.486955 4.363417 5.816061 4.286008 2.497731 12 N 2.559786 2.756571 5.341050 5.275113 4.631841 13 O 2.737200 2.451901 5.296433 5.848591 5.612072 14 O 3.606329 3.940077 6.368584 5.862502 4.714748 15 H 2.062240 2.554691 4.695054 4.457544 3.953187 11 12 13 14 15 11 H 0.000000 12 N 2.760963 0.000000 13 O 3.942439 1.203421 0.000000 14 O 2.459523 1.203762 2.178197 0.000000 15 H 2.549521 2.084637 2.759802 2.741215 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578119 0.121708 0.483452 2 6 0 1.727478 1.537978 0.145452 3 6 0 0.615796 2.288444 -0.109100 4 6 0 -0.648113 1.673183 -0.151257 5 6 0 -0.833071 0.290707 0.076041 6 6 0 0.255364 -0.493814 0.334441 7 1 0 0.175312 -1.565618 0.467535 8 35 0 -2.566113 -0.447306 -0.048432 9 1 0 -1.515579 2.276478 -0.396923 10 1 0 0.698704 3.347528 -0.316825 11 1 0 2.724937 1.960184 0.139590 12 7 0 2.763724 -0.791749 -0.080127 13 8 0 2.507040 -1.963402 -0.177932 14 8 0 3.792782 -0.209920 -0.307188 15 1 0 1.812483 0.056730 1.569398 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0349792 0.4759292 0.3917651 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 symmetry adapted basis functions of A symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 723.3253371333 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 326 RedAO= T EigKep= 2.71D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700539/Gau-6110.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000025 0.000002 0.000016 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) = -3010.68120675 A.U. after 10 cycles NFock= 10 Conv=0.84D-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 0.000006761 -0.000112381 -0.000071322 2 6 -0.000002879 0.000020049 0.000039979 3 6 0.000038387 -0.000012443 -0.000013733 4 6 -0.000010210 -0.000015337 0.000078521 5 6 -0.000007640 -0.000014912 -0.000048428 6 6 0.000006687 0.000024183 -0.000023480 7 1 0.000009100 0.000006514 -0.000008802 8 35 0.000008619 0.000021138 0.000006047 9 1 0.000000633 0.000001136 -0.000004386 10 1 -0.000002589 0.000015414 0.000024059 11 1 -0.000046404 -0.000005365 0.000012383 12 7 0.000029424 0.000073908 -0.000015777 13 8 0.000005510 -0.000058416 -0.000059559 14 8 -0.000028401 0.000015350 0.000072699 15 1 -0.000006998 0.000041162 0.000011798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112381 RMS 0.000035782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101811 RMS 0.000029667 Search for a local minimum. Step number 16 out of a maximum of 83 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 8 9 10 11 12 13 14 15 16 DE= -1.93D-06 DEPred=-9.11D-07 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 4.2426D-01 4.1948D-02 Trust test= 2.12D+00 RLast= 1.40D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 1 -1 -1 1 0 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00176 0.00496 0.01199 0.01630 0.01814 Eigenvalues --- 0.02198 0.02703 0.02818 0.02890 0.03375 Eigenvalues --- 0.04275 0.06915 0.07264 0.12692 0.15508 Eigenvalues --- 0.15923 0.16007 0.16192 0.18301 0.18983 Eigenvalues --- 0.20837 0.22003 0.23408 0.24654 0.26602 Eigenvalues --- 0.27660 0.30421 0.31664 0.32994 0.33324 Eigenvalues --- 0.33424 0.33699 0.34756 0.38784 0.50855 Eigenvalues --- 0.54519 0.57726 0.72029 0.95202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.41525362D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08455 -0.03069 -0.14045 0.08128 2.72800 RFO-DIIS coefs: -0.93348 -0.86796 -0.92125 Iteration 1 RMS(Cart)= 0.00053962 RMS(Int)= 0.00016254 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00016254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76596 0.00007 -0.00016 0.00021 0.00016 2.76612 R2 2.77137 0.00003 -0.00010 0.00017 0.00014 2.77150 R3 3.02220 -0.00002 -0.00014 -0.00035 -0.00049 3.02170 R4 2.10298 0.00003 -0.00004 0.00010 0.00006 2.10303 R5 2.57990 0.00003 -0.00036 0.00023 -0.00008 2.57981 R6 2.04686 0.00005 -0.00002 0.00005 0.00003 2.04689 R7 2.65759 -0.00002 0.00007 -0.00009 -0.00008 2.65751 R8 2.04552 0.00002 -0.00003 0.00006 0.00003 2.04555 R9 2.67055 0.00007 0.00010 0.00003 0.00001 2.67056 R10 2.05000 -0.00000 0.00001 -0.00001 -0.00000 2.04999 R11 2.58204 0.00002 -0.00004 -0.00000 -0.00009 2.58195 R12 3.56733 0.00001 -0.00007 0.00012 0.00006 3.56738 R13 2.04657 0.00001 -0.00002 0.00005 0.00003 2.04660 R14 2.27414 0.00007 0.00007 -0.00000 0.00007 2.27421 R15 2.27478 0.00006 -0.00020 0.00025 0.00005 2.27483 A1 2.06541 0.00001 0.00012 -0.00013 -0.00013 2.06528 A2 1.97756 -0.00007 0.00008 -0.00006 -0.00028 1.97728 A3 1.83418 -0.00001 -0.00009 -0.00010 -0.00023 1.83395 A4 1.97482 0.00008 0.00072 -0.00003 0.00035 1.97518 A5 1.83858 -0.00002 -0.00006 0.00009 -0.00002 1.83856 A6 1.72582 0.00001 -0.00015 0.00034 0.00037 1.72619 A7 2.08502 0.00000 0.00047 -0.00001 0.00003 2.08505 A8 2.06279 -0.00001 0.00078 -0.00017 -0.00020 2.06260 A9 2.13481 0.00001 0.00078 0.00018 0.00017 2.13498 A10 2.09084 -0.00001 -0.00004 0.00004 0.00004 2.09088 A11 2.10744 0.00000 0.00013 -0.00004 0.00003 2.10746 A12 2.08419 0.00000 0.00000 0.00001 -0.00005 2.08414 A13 2.14217 0.00001 0.00012 -0.00001 0.00000 2.14217 A14 2.07390 0.00000 -0.00012 0.00012 0.00004 2.07394 A15 2.06668 -0.00001 0.00001 -0.00010 -0.00004 2.06664 A16 2.08042 0.00002 0.00007 0.00005 0.00001 2.08043 A17 2.08518 -0.00003 -0.00007 -0.00006 -0.00011 2.08508 A18 2.11684 0.00001 0.00005 0.00003 0.00010 2.11694 A19 2.09062 -0.00002 -0.00012 0.00003 -0.00001 2.09061 A20 2.05958 0.00002 0.00005 -0.00000 -0.00000 2.05958 A21 2.13246 0.00000 0.00008 -0.00004 -0.00001 2.13245 A22 2.01153 0.00009 0.00005 0.00020 0.00023 2.01176 A23 2.00882 -0.00010 -0.00003 -0.00019 -0.00024 2.00858 A24 2.26217 0.00002 0.00002 -0.00000 0.00000 2.26217 D1 0.16309 -0.00002 0.00002 0.00002 0.00006 0.16316 D2 -3.01356 -0.00002 -0.00006 0.00009 0.00004 -3.01352 D3 2.53578 0.00003 0.00033 -0.00026 0.00015 2.53593 D4 -0.64087 0.00003 0.00025 -0.00019 0.00012 -0.64075 D5 -1.88208 0.00001 0.00034 0.00005 0.00034 -1.88174 D6 1.22445 0.00001 0.00026 0.00013 0.00031 1.22476 D7 -0.16320 0.00001 -0.00032 -0.00041 -0.00073 -0.16394 D8 3.01259 0.00001 -0.00022 0.00010 -0.00013 3.01246 D9 -2.53703 0.00002 -0.00042 -0.00011 -0.00055 -2.53758 D10 0.63877 0.00002 -0.00032 0.00039 0.00005 0.63882 D11 1.87964 -0.00001 -0.00063 -0.00055 -0.00112 1.87852 D12 -1.22776 -0.00001 -0.00053 -0.00004 -0.00052 -1.22827 D13 -2.77780 0.00000 0.00017 0.00024 0.00027 -2.77752 D14 0.39926 -0.00002 0.00048 0.00012 0.00046 0.39972 D15 -0.36451 0.00002 0.00009 -0.00007 0.00016 -0.36436 D16 2.81254 0.00000 0.00040 -0.00019 0.00034 2.81289 D17 1.57249 0.00003 0.00023 0.00021 0.00044 1.57293 D18 -1.53364 0.00001 0.00054 0.00008 0.00063 -1.53302 D19 -0.08989 0.00002 0.00028 0.00021 0.00047 -0.08943 D20 3.09275 -0.00000 -0.00013 0.00006 -0.00010 3.09265 D21 3.08826 0.00002 0.00038 0.00014 0.00050 3.08877 D22 -0.01228 -0.00000 -0.00003 -0.00001 -0.00006 -0.01234 D23 0.01307 -0.00000 -0.00025 -0.00010 -0.00039 0.01268 D24 -3.09616 -0.00001 0.00002 -0.00046 -0.00047 -3.09663 D25 3.11416 0.00002 0.00014 0.00005 0.00016 3.11433 D26 0.00493 0.00000 0.00041 -0.00031 0.00009 0.00502 D27 -0.01256 -0.00001 0.00003 -0.00029 -0.00029 -0.01285 D28 -3.11329 -0.00002 0.00027 -0.00068 -0.00039 -3.11369 D29 3.09680 0.00000 -0.00025 0.00008 -0.00021 3.09659 D30 -0.00394 -0.00001 0.00000 -0.00031 -0.00031 -0.00425 D31 0.08909 0.00001 0.00029 0.00054 0.00084 0.08993 D32 -3.08818 0.00000 0.00018 0.00001 0.00021 -3.08797 D33 -3.09413 0.00002 0.00001 0.00093 0.00094 -3.09319 D34 0.01179 0.00001 -0.00010 0.00041 0.00031 0.01210 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002438 0.001800 NO RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-1.045547D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142237 -0.175282 0.117854 2 6 0 0.114889 -0.167176 1.581345 3 6 0 1.273999 0.035479 2.273518 4 6 0 2.494714 0.125979 1.581182 5 6 0 2.584152 0.030537 0.174048 6 6 0 1.445938 -0.172676 -0.553948 7 1 0 1.464255 -0.301776 -1.629082 8 35 0 4.276827 0.119428 -0.657010 9 1 0 3.410942 0.244816 2.149703 10 1 0 1.270645 0.090485 3.354575 11 1 0 -0.840870 -0.291028 2.075756 12 7 0 -0.896364 -1.205224 -0.528197 13 8 0 -0.654197 -1.537403 -1.659269 14 8 0 -1.825505 -1.502870 0.176936 15 1 0 -0.347534 0.776676 -0.186114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463769 0.000000 3 C 2.443807 1.365178 0.000000 4 C 2.786796 2.397813 1.406294 0.000000 5 C 2.451218 2.849007 2.474732 1.413201 0.000000 6 C 1.466616 2.516188 2.840327 2.397479 1.366310 7 H 2.194429 3.485076 3.921763 3.398620 2.148460 8 Br 4.216883 4.734354 4.196667 2.861027 1.887778 9 H 3.871605 3.369976 2.150739 1.084810 2.152374 10 H 3.438066 2.132254 1.082461 2.155116 3.441606 11 H 2.193918 1.083169 2.149044 3.397737 3.930735 12 N 1.599017 2.559364 3.754920 4.209631 3.759554 13 O 2.376520 3.601471 4.653892 4.814873 4.038117 14 O 2.374446 2.742548 4.045875 4.825904 4.668664 15 H 1.112878 2.056357 3.037850 3.409563 3.046511 6 7 8 9 10 6 C 0.000000 7 H 1.083013 0.000000 8 Br 2.847784 3.005478 0.000000 9 H 3.368274 4.285741 2.939917 0.000000 10 H 3.921292 5.002819 5.013061 2.460977 0.000000 11 H 3.486953 4.363433 5.816124 4.286083 2.497885 12 N 2.559922 2.756935 5.341648 5.275098 4.631491 13 O 2.737660 2.452657 5.297604 5.848926 5.611922 14 O 3.606377 3.940413 6.369127 5.862304 4.714055 15 H 2.062308 2.554956 4.694511 4.457024 3.952954 11 12 13 14 15 11 H 0.000000 12 N 2.760326 0.000000 13 O 3.941916 1.203458 0.000000 14 O 2.458370 1.203789 2.178257 0.000000 15 H 2.549397 2.084745 2.760288 2.740901 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578066 0.121229 0.483200 2 6 0 1.727443 1.537647 0.145464 3 6 0 0.615848 2.288079 -0.109329 4 6 0 -0.648065 1.672929 -0.151465 5 6 0 -0.833104 0.290426 0.075652 6 6 0 0.255289 -0.494249 0.333507 7 1 0 0.175164 -1.566105 0.466247 8 35 0 -2.566405 -0.447161 -0.048200 9 1 0 -1.515546 2.276296 -0.396898 10 1 0 0.698741 3.347239 -0.316769 11 1 0 2.724968 1.959751 0.140080 12 7 0 2.764037 -0.791508 -0.080040 13 8 0 2.507945 -1.963258 -0.178677 14 8 0 3.793050 -0.209087 -0.305932 15 1 0 1.811775 0.056398 1.569329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0357552 0.4758304 0.3917141 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 symmetry adapted basis functions of A symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 723.3191831241 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 326 RedAO= T EigKep= 2.71D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700539/Gau-6110.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000040 0.000006 -0.000016 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3010.68120688 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 0.000067670 -0.000122070 -0.000010538 2 6 -0.000039989 0.000015777 -0.000004924 3 6 0.000042287 0.000026860 0.000042482 4 6 0.000011678 -0.000017409 0.000060532 5 6 0.000032731 -0.000017340 -0.000025693 6 6 -0.000061539 0.000055352 -0.000070868 7 1 0.000006179 0.000001549 -0.000003765 8 35 -0.000003738 0.000008559 0.000003388 9 1 -0.000000474 0.000000007 -0.000000715 10 1 -0.000005992 0.000003550 0.000013809 11 1 -0.000024312 -0.000003707 0.000019901 12 7 0.000011059 0.000103057 -0.000047097 13 8 0.000014326 -0.000051454 -0.000014823 14 8 -0.000048682 -0.000023215 0.000040410 15 1 -0.000001205 0.000020483 -0.000002098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122070 RMS 0.000038350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069842 RMS 0.000021131 Search for a local minimum. Step number 17 out of a maximum of 83 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 8 9 10 11 12 13 14 15 16 17 DE= -1.34D-07 DEPred=-1.05D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.75D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 1 1 -1 -1 1 0 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00152 0.00442 0.01154 0.01744 0.01827 Eigenvalues --- 0.02177 0.02622 0.02792 0.02904 0.03310 Eigenvalues --- 0.04059 0.06895 0.07355 0.12673 0.15247 Eigenvalues --- 0.15863 0.15957 0.16143 0.18174 0.18598 Eigenvalues --- 0.20851 0.22042 0.23432 0.24559 0.26268 Eigenvalues --- 0.28061 0.30652 0.31874 0.32973 0.33339 Eigenvalues --- 0.33385 0.33700 0.34796 0.39572 0.50630 Eigenvalues --- 0.54928 0.57083 0.74614 0.95040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.39816755D-07. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.26891 0.10533 -0.46352 -0.06531 0.12818 RFO-DIIS coefs: 0.03913 -0.00924 -0.00348 0.00000 Iteration 1 RMS(Cart)= 0.00222655 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76612 0.00006 -0.00003 0.00023 0.00019 2.76632 R2 2.77150 -0.00001 -0.00019 0.00018 -0.00001 2.77149 R3 3.02170 0.00001 0.00052 -0.00047 0.00006 3.02176 R4 2.10303 0.00002 -0.00032 0.00033 0.00000 2.10304 R5 2.57981 0.00006 -0.00045 0.00058 0.00013 2.57994 R6 2.04689 0.00003 -0.00009 0.00020 0.00011 2.04700 R7 2.65751 0.00001 0.00002 0.00005 0.00007 2.65758 R8 2.04555 0.00001 -0.00009 0.00013 0.00004 2.04560 R9 2.67056 0.00007 0.00012 0.00007 0.00019 2.67076 R10 2.04999 -0.00000 0.00001 -0.00000 0.00000 2.05000 R11 2.58195 0.00005 -0.00036 0.00033 -0.00003 2.58192 R12 3.56738 -0.00000 -0.00011 0.00009 -0.00002 3.56736 R13 2.04660 0.00000 -0.00002 0.00004 0.00002 2.04662 R14 2.27421 0.00003 0.00010 0.00006 0.00016 2.27436 R15 2.27483 0.00007 -0.00073 0.00061 -0.00011 2.27472 A1 2.06528 0.00002 -0.00008 0.00023 0.00015 2.06543 A2 1.97728 -0.00001 -0.00147 0.00100 -0.00047 1.97681 A3 1.83395 -0.00001 0.00053 -0.00061 -0.00007 1.83388 A4 1.97518 0.00002 0.00088 -0.00032 0.00057 1.97574 A5 1.83856 -0.00002 0.00045 -0.00060 -0.00014 1.83842 A6 1.72619 -0.00000 -0.00016 0.00002 -0.00014 1.72605 A7 2.08505 0.00000 0.00019 -0.00017 0.00002 2.08506 A8 2.06260 0.00001 -0.00017 0.00017 -0.00001 2.06259 A9 2.13498 -0.00001 0.00001 -0.00000 0.00000 2.13499 A10 2.09088 -0.00002 -0.00015 0.00003 -0.00012 2.09076 A11 2.10746 0.00000 0.00032 -0.00021 0.00012 2.10758 A12 2.08414 0.00001 -0.00018 0.00019 0.00001 2.08415 A13 2.14217 -0.00000 0.00003 0.00004 0.00007 2.14224 A14 2.07394 0.00000 -0.00021 0.00014 -0.00007 2.07387 A15 2.06664 -0.00000 0.00016 -0.00016 0.00000 2.06664 A16 2.08043 0.00002 -0.00006 0.00012 0.00006 2.08049 A17 2.08508 -0.00001 -0.00031 0.00016 -0.00015 2.08493 A18 2.11694 -0.00001 0.00035 -0.00025 0.00010 2.11704 A19 2.09061 -0.00002 0.00004 -0.00013 -0.00010 2.09051 A20 2.05958 0.00002 0.00002 0.00007 0.00010 2.05968 A21 2.13245 0.00001 -0.00006 0.00005 -0.00001 2.13244 A22 2.01176 0.00003 -0.00000 0.00029 0.00029 2.01206 A23 2.00858 -0.00001 -0.00024 0.00001 -0.00023 2.00835 A24 2.26217 -0.00002 0.00022 -0.00027 -0.00005 2.26212 D1 0.16316 -0.00001 -0.00007 -0.00064 -0.00071 0.16245 D2 -3.01352 -0.00001 0.00039 -0.00075 -0.00036 -3.01388 D3 2.53593 0.00002 -0.00050 0.00033 -0.00018 2.53575 D4 -0.64075 0.00002 -0.00004 0.00022 0.00018 -0.64057 D5 -1.88174 0.00001 -0.00102 0.00044 -0.00057 -1.88231 D6 1.22476 0.00001 -0.00056 0.00034 -0.00022 1.22455 D7 -0.16394 0.00002 -0.00049 0.00098 0.00050 -0.16344 D8 3.01246 0.00001 -0.00046 0.00123 0.00077 3.01323 D9 -2.53758 -0.00000 0.00093 -0.00053 0.00040 -2.53718 D10 0.63882 -0.00001 0.00096 -0.00029 0.00067 0.63948 D11 1.87852 0.00001 0.00050 -0.00010 0.00040 1.87892 D12 -1.22827 0.00000 0.00053 0.00014 0.00067 -1.22760 D13 -2.77752 0.00001 0.00605 0.00034 0.00639 -2.77114 D14 0.39972 -0.00002 0.00670 -0.00069 0.00600 0.40572 D15 -0.36436 0.00005 0.00528 0.00146 0.00674 -0.35762 D16 2.81289 0.00001 0.00592 0.00043 0.00635 2.81924 D17 1.57293 0.00003 0.00600 0.00068 0.00669 1.57962 D18 -1.53302 -0.00001 0.00665 -0.00035 0.00630 -1.52671 D19 -0.08943 0.00000 0.00038 0.00002 0.00040 -0.08903 D20 3.09265 0.00000 0.00050 -0.00036 0.00014 3.09279 D21 3.08877 0.00000 -0.00010 0.00013 0.00003 3.08880 D22 -0.01234 0.00000 0.00002 -0.00025 -0.00023 -0.01256 D23 0.01268 0.00001 -0.00015 0.00033 0.00018 0.01285 D24 -3.09663 -0.00000 0.00062 -0.00066 -0.00004 -3.09666 D25 3.11433 0.00001 -0.00026 0.00069 0.00043 3.11476 D26 0.00502 -0.00000 0.00051 -0.00030 0.00022 0.00524 D27 -0.01285 -0.00001 -0.00042 0.00002 -0.00040 -0.01325 D28 -3.11369 -0.00002 0.00020 -0.00094 -0.00075 -3.11443 D29 3.09659 0.00000 -0.00120 0.00101 -0.00019 3.09640 D30 -0.00425 -0.00001 -0.00058 0.00004 -0.00054 -0.00479 D31 0.08993 -0.00001 0.00073 -0.00069 0.00004 0.08996 D32 -3.08797 -0.00000 0.00070 -0.00094 -0.00025 -3.08822 D33 -3.09319 0.00000 0.00008 0.00030 0.00039 -3.09280 D34 0.01210 0.00001 0.00005 0.00005 0.00010 0.01220 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.011030 0.001800 NO RMS Displacement 0.002227 0.001200 NO Predicted change in Energy=-3.119370D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142338 -0.175337 0.117719 2 6 0 0.114984 -0.167457 1.581314 3 6 0 1.274193 0.034775 2.273578 4 6 0 2.494838 0.125506 1.581073 5 6 0 2.584130 0.030950 0.173766 6 6 0 1.445931 -0.172072 -0.554278 7 1 0 1.464200 -0.300271 -1.629531 8 35 0 4.276744 0.121345 -0.657231 9 1 0 3.411126 0.244023 2.149568 10 1 0 1.270978 0.089497 3.354672 11 1 0 -0.840823 -0.291463 2.075722 12 7 0 -0.896609 -1.205295 -0.527822 13 8 0 -0.651339 -1.543240 -1.656604 14 8 0 -1.828841 -1.497539 0.175386 15 1 0 -0.347721 0.776543 -0.186037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463872 0.000000 3 C 2.443966 1.365244 0.000000 4 C 2.786785 2.397818 1.406332 0.000000 5 C 2.451132 2.849077 2.474906 1.413304 0.000000 6 C 1.466610 2.516385 2.840607 2.397599 1.366296 7 H 2.194495 3.485333 3.922068 3.398747 2.148449 8 Br 4.216857 4.734420 4.196719 2.860981 1.887768 9 H 3.871595 3.369982 2.150731 1.084811 2.152467 10 H 3.438289 2.132403 1.082483 2.155176 3.441796 11 H 2.194052 1.083228 2.149156 3.397819 3.930864 12 N 1.599046 2.559079 3.754730 4.209559 3.759797 13 O 2.376826 3.600575 4.652325 4.813076 4.036904 14 O 2.374256 2.743029 4.047124 4.827467 4.670182 15 H 1.112880 2.056396 3.038179 3.409791 3.046493 6 7 8 9 10 6 C 0.000000 7 H 1.083023 0.000000 8 Br 2.847840 3.005583 0.000000 9 H 3.368368 4.285833 2.939807 0.000000 10 H 3.921596 5.003152 5.013084 2.460973 0.000000 11 H 3.487176 4.363726 5.816264 4.286171 2.498108 12 N 2.560419 2.757943 5.342312 5.274990 4.631272 13 O 2.737474 2.453815 5.296753 5.846783 5.610171 14 O 3.607409 3.941483 6.371201 5.864101 4.715445 15 H 2.062198 2.554655 4.694357 4.457304 3.953333 11 12 13 14 15 11 H 0.000000 12 N 2.759826 0.000000 13 O 3.941206 1.203542 0.000000 14 O 2.458063 1.203729 2.178253 0.000000 15 H 2.549381 2.084653 2.763357 2.737845 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577936 0.121035 0.482950 2 6 0 1.727530 1.537381 0.144565 3 6 0 0.616044 2.287766 -0.111195 4 6 0 -0.647887 1.672555 -0.153185 5 6 0 -0.833122 0.290187 0.075233 6 6 0 0.255107 -0.494454 0.333804 7 1 0 0.174731 -1.566151 0.467752 8 35 0 -2.566701 -0.446921 -0.047417 9 1 0 -1.515264 2.275779 -0.399342 10 1 0 0.698972 3.346823 -0.319260 11 1 0 2.725157 1.959393 0.139170 12 7 0 2.764391 -0.791456 -0.079750 13 8 0 2.506763 -1.962398 -0.184801 14 8 0 3.795099 -0.209723 -0.299276 15 1 0 1.811677 0.056714 1.569104 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0369046 0.4757078 0.3916585 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 symmetry adapted basis functions of A symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 723.3025292064 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 326 RedAO= T EigKep= 2.71D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700539/Gau-6110.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 0.000009 0.000041 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) = -3010.68120728 A.U. after 10 cycles NFock= 10 Conv=0.50D-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 0.000024487 -0.000069317 0.000021608 2 6 -0.000015004 -0.000016510 -0.000015302 3 6 0.000053104 0.000046285 -0.000024988 4 6 -0.000033291 -0.000020490 0.000049544 5 6 0.000033959 -0.000005656 0.000027998 6 6 -0.000062826 0.000039550 -0.000043935 7 1 0.000009531 -0.000011025 0.000008807 8 35 -0.000004046 0.000001147 -0.000003268 9 1 0.000002494 0.000000440 -0.000008014 10 1 -0.000012093 -0.000009049 -0.000002872 11 1 0.000003488 0.000002245 -0.000007314 12 7 0.000105969 0.000027518 -0.000164425 13 8 -0.000005892 0.000014024 0.000076322 14 8 -0.000100928 -0.000025524 0.000082659 15 1 0.000001048 0.000026363 0.000003181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164425 RMS 0.000044655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133565 RMS 0.000020937 Search for a local minimum. Step number 18 out of a maximum of 83 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 8 9 10 11 12 13 14 15 16 17 18 DE= -3.98D-07 DEPred=-3.12D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.59D-02 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 1 1 -1 -1 1 0 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00120 0.00431 0.01166 0.01810 0.01841 Eigenvalues --- 0.02207 0.02621 0.02750 0.02862 0.03217 Eigenvalues --- 0.04103 0.06917 0.07264 0.13013 0.15234 Eigenvalues --- 0.15883 0.15973 0.16095 0.17885 0.18512 Eigenvalues --- 0.20865 0.22111 0.23359 0.24734 0.25710 Eigenvalues --- 0.28164 0.30713 0.31712 0.32633 0.33314 Eigenvalues --- 0.33402 0.33700 0.34874 0.39336 0.52007 Eigenvalues --- 0.54557 0.57307 0.80150 0.94856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.10770636D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51533 -0.47670 0.21747 -0.33761 0.09050 RFO-DIIS coefs: 0.03097 -0.04734 0.00236 0.00503 0.00000 Iteration 1 RMS(Cart)= 0.00125476 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76632 -0.00002 0.00015 -0.00016 -0.00001 2.76631 R2 2.77149 -0.00002 -0.00010 0.00007 -0.00003 2.77146 R3 3.02176 -0.00001 -0.00054 0.00015 -0.00039 3.02136 R4 2.10304 0.00002 0.00004 0.00009 0.00012 2.10316 R5 2.57994 0.00002 0.00011 -0.00011 -0.00001 2.57993 R6 2.04700 -0.00001 -0.00003 0.00005 0.00001 2.04702 R7 2.65758 -0.00004 0.00002 -0.00011 -0.00009 2.65749 R8 2.04560 -0.00000 -0.00003 0.00004 0.00001 2.04561 R9 2.67076 0.00001 0.00009 -0.00003 0.00006 2.67081 R10 2.05000 -0.00000 -0.00000 0.00000 -0.00000 2.04999 R11 2.58192 0.00004 -0.00009 0.00012 0.00003 2.58195 R12 3.56736 -0.00000 -0.00000 -0.00001 -0.00001 3.56736 R13 2.04662 -0.00001 0.00002 -0.00003 -0.00001 2.04661 R14 2.27436 -0.00008 0.00012 -0.00015 -0.00003 2.27434 R15 2.27472 0.00013 -0.00023 0.00037 0.00015 2.27486 A1 2.06543 0.00000 0.00003 0.00001 0.00003 2.06546 A2 1.97681 -0.00000 -0.00022 0.00010 -0.00013 1.97669 A3 1.83388 -0.00001 -0.00027 -0.00013 -0.00040 1.83348 A4 1.97574 0.00001 0.00052 -0.00001 0.00051 1.97625 A5 1.83842 -0.00001 -0.00036 0.00004 -0.00032 1.83810 A6 1.72605 0.00000 0.00024 -0.00004 0.00020 1.72625 A7 2.08506 0.00001 -0.00000 0.00000 -0.00000 2.08506 A8 2.06259 -0.00001 -0.00005 -0.00007 -0.00011 2.06248 A9 2.13499 0.00000 0.00004 0.00006 0.00011 2.13509 A10 2.09076 0.00001 -0.00010 0.00010 0.00000 2.09076 A11 2.10758 -0.00002 0.00016 -0.00020 -0.00005 2.10754 A12 2.08415 0.00001 -0.00006 0.00009 0.00003 2.08418 A13 2.14224 -0.00001 0.00004 -0.00006 -0.00002 2.14222 A14 2.07387 0.00001 -0.00012 0.00019 0.00008 2.07395 A15 2.06664 -0.00000 0.00008 -0.00013 -0.00005 2.06659 A16 2.08049 0.00000 0.00004 0.00001 0.00005 2.08054 A17 2.08493 0.00001 -0.00014 0.00010 -0.00004 2.08488 A18 2.11704 -0.00001 0.00010 -0.00010 0.00000 2.11705 A19 2.09051 -0.00001 -0.00003 -0.00005 -0.00008 2.09043 A20 2.05968 0.00001 -0.00004 0.00014 0.00010 2.05978 A21 2.13244 -0.00000 0.00007 -0.00008 -0.00001 2.13242 A22 2.01206 0.00000 0.00009 0.00017 0.00025 2.01231 A23 2.00835 -0.00001 0.00017 -0.00035 -0.00018 2.00817 A24 2.26212 0.00001 -0.00024 0.00017 -0.00007 2.26205 D1 0.16245 -0.00000 0.00013 0.00006 0.00020 0.16265 D2 -3.01388 -0.00001 0.00006 -0.00002 0.00004 -3.01384 D3 2.53575 0.00001 0.00074 0.00017 0.00091 2.53667 D4 -0.64057 0.00000 0.00067 0.00009 0.00076 -0.63982 D5 -1.88231 0.00001 0.00078 0.00010 0.00088 -1.88143 D6 1.22455 0.00001 0.00071 0.00002 0.00073 1.22527 D7 -0.16344 0.00001 -0.00023 0.00016 -0.00006 -0.16350 D8 3.01323 0.00000 -0.00025 0.00005 -0.00020 3.01303 D9 -2.53718 0.00000 -0.00053 0.00001 -0.00052 -2.53770 D10 0.63948 -0.00001 -0.00056 -0.00010 -0.00066 0.63883 D11 1.87892 -0.00000 -0.00083 0.00004 -0.00079 1.87812 D12 -1.22760 -0.00001 -0.00086 -0.00008 -0.00093 -1.22853 D13 -2.77114 0.00000 0.00353 -0.00017 0.00336 -2.76778 D14 0.40572 -0.00000 0.00316 0.00002 0.00319 0.40891 D15 -0.35762 0.00001 0.00391 -0.00006 0.00384 -0.35378 D16 2.81924 0.00001 0.00354 0.00013 0.00367 2.82291 D17 1.57962 0.00001 0.00379 -0.00004 0.00375 1.58337 D18 -1.52671 0.00000 0.00343 0.00016 0.00358 -1.52313 D19 -0.08903 -0.00001 -0.00013 -0.00020 -0.00033 -0.08936 D20 3.09279 0.00000 0.00005 0.00007 0.00012 3.09291 D21 3.08880 -0.00000 -0.00005 -0.00011 -0.00016 3.08863 D22 -0.01256 0.00001 0.00013 0.00016 0.00029 -0.01228 D23 0.01285 0.00001 0.00024 0.00011 0.00036 0.01321 D24 -3.09666 0.00000 0.00008 0.00011 0.00020 -3.09646 D25 3.11476 0.00000 0.00007 -0.00015 -0.00009 3.11467 D26 0.00524 -0.00000 -0.00009 -0.00015 -0.00025 0.00499 D27 -0.01325 -0.00000 -0.00034 0.00011 -0.00023 -0.01347 D28 -3.11443 -0.00001 -0.00026 -0.00017 -0.00043 -3.11486 D29 3.09640 0.00000 -0.00019 0.00012 -0.00007 3.09633 D30 -0.00479 -0.00000 -0.00010 -0.00016 -0.00026 -0.00506 D31 0.08996 -0.00001 0.00033 -0.00025 0.00008 0.09004 D32 -3.08822 0.00000 0.00035 -0.00013 0.00023 -3.08799 D33 -3.09280 -0.00000 0.00023 0.00004 0.00028 -3.09252 D34 0.01220 0.00001 0.00026 0.00017 0.00043 0.01263 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006452 0.001800 NO RMS Displacement 0.001255 0.001200 NO Predicted change in Energy=-1.050560D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142459 -0.175750 0.117667 2 6 0 0.115153 -0.168078 1.581258 3 6 0 1.274294 0.034577 2.273505 4 6 0 2.494880 0.125544 1.581027 5 6 0 2.584138 0.031222 0.173672 6 6 0 1.445993 -0.172067 -0.554412 7 1 0 1.464339 -0.300298 -1.629654 8 35 0 4.276685 0.122625 -0.657340 9 1 0 3.411189 0.244213 2.149453 10 1 0 1.271060 0.089035 3.354617 11 1 0 -0.840662 -0.292438 2.075577 12 7 0 -0.896913 -1.205044 -0.527731 13 8 0 -0.650209 -1.546003 -1.655279 14 8 0 -1.830997 -1.494125 0.174457 15 1 0 -0.347283 0.776551 -0.185520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463866 0.000000 3 C 2.443957 1.365241 0.000000 4 C 2.786770 2.397773 1.406282 0.000000 5 C 2.451075 2.849019 2.474874 1.413334 0.000000 6 C 1.466596 2.516394 2.840650 2.397673 1.366312 7 H 2.194541 3.485361 3.922105 3.398799 2.148451 8 Br 4.216810 4.734362 4.196660 2.860966 1.887763 9 H 3.871577 3.369967 2.150733 1.084809 2.152461 10 H 3.438269 2.132376 1.082488 2.155154 3.441791 11 H 2.193982 1.083235 2.149222 3.397812 3.930809 12 N 1.598837 2.558791 3.754693 4.209701 3.760058 13 O 2.376816 3.599948 4.651590 4.812415 4.036546 14 O 2.373999 2.743171 4.047933 4.828559 4.671199 15 H 1.112945 2.056131 3.037571 3.409163 3.045942 6 7 8 9 10 6 C 0.000000 7 H 1.083017 0.000000 8 Br 2.847851 3.005586 0.000000 9 H 3.368407 4.285833 2.939720 0.000000 10 H 3.921643 5.003188 5.013054 2.461026 0.000000 11 H 3.487137 4.363694 5.816215 4.286220 2.498166 12 N 2.560656 2.758316 5.342810 5.275167 4.631131 13 O 2.737457 2.454333 5.296649 5.846008 5.609249 14 O 3.608012 3.941989 6.372562 5.865401 4.716203 15 H 2.061989 2.554820 4.693753 4.456634 3.952756 11 12 13 14 15 11 H 0.000000 12 N 2.759207 0.000000 13 O 3.940429 1.203528 0.000000 14 O 2.457452 1.203806 2.178275 0.000000 15 H 2.549259 2.084687 2.765179 2.736231 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577860 0.120865 0.482298 2 6 0 1.727476 1.537130 0.143606 3 6 0 0.615980 2.287562 -0.111955 4 6 0 -0.647927 1.672409 -0.153837 5 6 0 -0.833193 0.290069 0.074915 6 6 0 0.255020 -0.494635 0.333450 7 1 0 0.174578 -1.566318 0.467428 8 35 0 -2.566907 -0.446840 -0.046944 9 1 0 -1.515342 2.275568 -0.400012 10 1 0 0.698997 3.346552 -0.320347 11 1 0 2.725177 1.958984 0.138003 12 7 0 2.764684 -0.791356 -0.079467 13 8 0 2.506491 -1.961848 -0.187929 14 8 0 3.796404 -0.209851 -0.295235 15 1 0 1.811099 0.057310 1.568672 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0377683 0.4756175 0.3916083 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 symmetry adapted basis functions of A symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 723.2983850778 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 326 RedAO= T EigKep= 2.71D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700539/Gau-6110.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000004 0.000008 0.000003 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) = -3010.68120741 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 0.000015183 -0.000021351 0.000017846 2 6 -0.000039637 -0.000007577 -0.000023978 3 6 0.000058479 0.000010978 0.000006789 4 6 -0.000024904 -0.000000724 0.000018242 5 6 0.000025436 0.000004740 0.000023099 6 6 -0.000041977 0.000001852 -0.000024409 7 1 0.000006456 0.000000036 0.000004185 8 35 -0.000003287 -0.000005792 -0.000004493 9 1 0.000000492 -0.000001576 -0.000002936 10 1 -0.000011208 -0.000000524 -0.000005155 11 1 0.000008066 0.000003274 -0.000004122 12 7 0.000057845 -0.000002308 -0.000096478 13 8 0.000001477 0.000021119 0.000047957 14 8 -0.000051844 -0.000009797 0.000042869 15 1 -0.000000579 0.000007650 0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096478 RMS 0.000026575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068502 RMS 0.000012787 Search for a local minimum. Step number 19 out of a maximum of 83 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 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.29D-07 DEPred=-1.05D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 9.15D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 1 1 1 -1 -1 1 0 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00115 0.00403 0.01160 0.01797 0.01906 Eigenvalues --- 0.02178 0.02625 0.02740 0.02845 0.03234 Eigenvalues --- 0.04121 0.06911 0.07203 0.12954 0.15323 Eigenvalues --- 0.15735 0.15958 0.16080 0.18115 0.18765 Eigenvalues --- 0.20870 0.22110 0.23185 0.24681 0.25882 Eigenvalues --- 0.28375 0.30665 0.31661 0.32830 0.33325 Eigenvalues --- 0.33468 0.33709 0.35066 0.39209 0.51242 Eigenvalues --- 0.54167 0.57249 0.73175 0.94488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.42365715D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.21808 -0.21694 -0.02989 0.05159 -0.02284 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028197 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76631 -0.00001 -0.00001 -0.00004 -0.00005 2.76626 R2 2.77146 -0.00002 -0.00001 -0.00004 -0.00005 2.77141 R3 3.02136 -0.00001 -0.00017 0.00003 -0.00014 3.02123 R4 2.10316 0.00001 0.00003 0.00003 0.00006 2.10322 R5 2.57993 0.00003 -0.00001 0.00010 0.00010 2.58003 R6 2.04702 -0.00001 -0.00000 -0.00001 -0.00002 2.04700 R7 2.65749 -0.00002 -0.00001 -0.00005 -0.00006 2.65743 R8 2.04561 -0.00001 -0.00000 -0.00001 -0.00001 2.04560 R9 2.67081 0.00000 0.00001 -0.00001 0.00001 2.67082 R10 2.04999 -0.00000 -0.00000 -0.00000 -0.00000 2.04999 R11 2.58195 0.00002 -0.00000 0.00005 0.00005 2.58200 R12 3.56736 -0.00000 -0.00001 0.00000 -0.00001 3.56735 R13 2.04661 -0.00000 -0.00000 -0.00001 -0.00001 2.04660 R14 2.27434 -0.00005 0.00001 -0.00007 -0.00006 2.27428 R15 2.27486 0.00007 0.00001 0.00009 0.00010 2.27496 A1 2.06546 0.00000 0.00001 0.00004 0.00005 2.06551 A2 1.97669 0.00001 -0.00001 0.00009 0.00008 1.97677 A3 1.83348 -0.00000 -0.00011 -0.00006 -0.00017 1.83331 A4 1.97625 -0.00001 0.00013 -0.00006 0.00007 1.97632 A5 1.83810 -0.00000 -0.00010 -0.00001 -0.00011 1.83798 A6 1.72625 0.00000 0.00007 -0.00003 0.00004 1.72629 A7 2.08506 -0.00000 -0.00000 -0.00003 -0.00003 2.08503 A8 2.06248 0.00000 -0.00002 0.00003 0.00001 2.06249 A9 2.13509 -0.00000 0.00002 -0.00000 0.00002 2.13511 A10 2.09076 0.00000 -0.00000 0.00001 0.00000 2.09076 A11 2.10754 -0.00001 0.00000 -0.00007 -0.00007 2.10746 A12 2.08418 0.00001 -0.00000 0.00007 0.00007 2.08425 A13 2.14222 -0.00000 -0.00000 -0.00001 -0.00001 2.14221 A14 2.07395 0.00001 0.00000 0.00003 0.00004 2.07399 A15 2.06659 -0.00000 -0.00000 -0.00003 -0.00003 2.06656 A16 2.08054 0.00000 0.00001 0.00002 0.00002 2.08056 A17 2.08488 0.00001 -0.00001 0.00006 0.00005 2.08493 A18 2.11705 -0.00002 0.00001 -0.00007 -0.00007 2.11698 A19 2.09043 -0.00000 -0.00002 -0.00002 -0.00004 2.09040 A20 2.05978 0.00001 0.00001 0.00005 0.00006 2.05984 A21 2.13242 -0.00000 0.00001 -0.00003 -0.00002 2.13240 A22 2.01231 -0.00001 0.00004 -0.00000 0.00004 2.01235 A23 2.00817 -0.00000 -0.00001 -0.00005 -0.00005 2.00812 A24 2.26205 0.00001 -0.00003 0.00005 0.00002 2.26207 D1 0.16265 0.00000 0.00007 0.00002 0.00008 0.16273 D2 -3.01384 -0.00000 0.00004 -0.00007 -0.00002 -3.01386 D3 2.53667 -0.00000 0.00027 0.00008 0.00034 2.53701 D4 -0.63982 -0.00000 0.00024 -0.00001 0.00024 -0.63958 D5 -1.88143 0.00000 0.00028 0.00005 0.00033 -1.88110 D6 1.22527 0.00000 0.00026 -0.00003 0.00022 1.22550 D7 -0.16350 0.00000 -0.00003 0.00001 -0.00002 -0.16352 D8 3.01303 0.00000 -0.00008 0.00004 -0.00004 3.01299 D9 -2.53770 -0.00000 -0.00017 -0.00011 -0.00028 -2.53798 D10 0.63883 -0.00001 -0.00022 -0.00008 -0.00030 0.63853 D11 1.87812 -0.00000 -0.00025 -0.00005 -0.00030 1.87783 D12 -1.22853 -0.00000 -0.00030 -0.00002 -0.00031 -1.22885 D13 -2.76778 -0.00000 0.00071 -0.00004 0.00067 -2.76711 D14 0.40891 -0.00000 0.00068 -0.00006 0.00062 0.40953 D15 -0.35378 0.00000 0.00085 0.00006 0.00091 -0.35287 D16 2.82291 0.00000 0.00082 0.00004 0.00086 2.82377 D17 1.58337 -0.00000 0.00081 0.00001 0.00082 1.58419 D18 -1.52313 0.00000 0.00078 -0.00001 0.00077 -1.52236 D19 -0.08936 -0.00000 -0.00009 0.00000 -0.00009 -0.08945 D20 3.09291 -0.00000 0.00006 -0.00019 -0.00013 3.09279 D21 3.08863 -0.00000 -0.00006 0.00009 0.00003 3.08866 D22 -0.01228 0.00000 0.00009 -0.00010 -0.00001 -0.01229 D23 0.01321 0.00000 0.00008 -0.00005 0.00003 0.01325 D24 -3.09646 0.00000 0.00009 -0.00005 0.00004 -3.09643 D25 3.11467 0.00000 -0.00007 0.00014 0.00007 3.11474 D26 0.00499 0.00000 -0.00006 0.00013 0.00007 0.00506 D27 -0.01347 0.00000 -0.00005 0.00008 0.00003 -0.01344 D28 -3.11486 0.00000 -0.00004 0.00008 0.00005 -3.11481 D29 3.09633 0.00000 -0.00005 0.00008 0.00003 3.09636 D30 -0.00506 0.00000 -0.00005 0.00009 0.00005 -0.00501 D31 0.09004 -0.00000 0.00002 -0.00006 -0.00004 0.09000 D32 -3.08799 -0.00000 0.00007 -0.00009 -0.00002 -3.08801 D33 -3.09252 -0.00000 0.00001 -0.00007 -0.00005 -3.09258 D34 0.01263 -0.00000 0.00006 -0.00010 -0.00003 0.01260 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001388 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-1.711503D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4639 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4666 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5988 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1129 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3652 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0832 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4063 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0825 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4133 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0848 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3663 -DE/DX = 0.0 ! ! R12 R(5,8) 1.8878 -DE/DX = 0.0 ! ! R13 R(6,7) 1.083 -DE/DX = 0.0 ! ! R14 R(12,13) 1.2035 -DE/DX = -0.0001 ! ! R15 R(12,14) 1.2038 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 118.3423 -DE/DX = 0.0 ! ! A2 A(2,1,12) 113.2559 -DE/DX = 0.0 ! ! A3 A(2,1,15) 105.0507 -DE/DX = 0.0 ! ! A4 A(6,1,12) 113.2307 -DE/DX = 0.0 ! ! A5 A(6,1,15) 105.3153 -DE/DX = 0.0 ! ! A6 A(12,1,15) 98.9066 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4653 -DE/DX = 0.0 ! ! A8 A(1,2,11) 118.1712 -DE/DX = 0.0 ! ! A9 A(3,2,11) 122.3319 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.7916 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.753 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.4149 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.7403 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.8287 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.4066 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2059 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.455 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.2979 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.773 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.0166 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.1788 -DE/DX = 0.0 ! ! A22 A(1,12,13) 115.2969 -DE/DX = 0.0 ! ! A23 A(1,12,14) 115.0595 -DE/DX = 0.0 ! ! A24 A(13,12,14) 129.6061 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 9.319 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -172.6801 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 145.3403 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -36.6588 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -107.798 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) 70.203 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -9.3678 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 172.6338 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -145.3995 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 36.6021 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 107.6086 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -70.3898 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) -158.5819 -DE/DX = 0.0 ! ! D14 D(2,1,12,14) 23.4288 -DE/DX = 0.0 ! ! D15 D(6,1,12,13) -20.2698 -DE/DX = 0.0 ! ! D16 D(6,1,12,14) 161.7409 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) 90.7204 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) -87.2688 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -5.12 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 177.211 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 176.9656 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -0.7034 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.757 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -177.4143 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 178.4574 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) 0.2861 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.772 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -178.4683 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) 177.4066 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) -0.2897 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 5.1589 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -176.9288 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -177.1886 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) 0.7236 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142459 -0.175750 0.117667 2 6 0 0.115153 -0.168078 1.581258 3 6 0 1.274294 0.034577 2.273505 4 6 0 2.494880 0.125544 1.581027 5 6 0 2.584138 0.031222 0.173672 6 6 0 1.445993 -0.172067 -0.554412 7 1 0 1.464339 -0.300298 -1.629654 8 35 0 4.276685 0.122625 -0.657340 9 1 0 3.411189 0.244213 2.149453 10 1 0 1.271060 0.089035 3.354617 11 1 0 -0.840662 -0.292438 2.075577 12 7 0 -0.896913 -1.205044 -0.527731 13 8 0 -0.650209 -1.546003 -1.655279 14 8 0 -1.830997 -1.494125 0.174457 15 1 0 -0.347283 0.776551 -0.185520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463866 0.000000 3 C 2.443957 1.365241 0.000000 4 C 2.786770 2.397773 1.406282 0.000000 5 C 2.451075 2.849019 2.474874 1.413334 0.000000 6 C 1.466596 2.516394 2.840650 2.397673 1.366312 7 H 2.194541 3.485361 3.922105 3.398799 2.148451 8 Br 4.216810 4.734362 4.196660 2.860966 1.887763 9 H 3.871577 3.369967 2.150733 1.084809 2.152461 10 H 3.438269 2.132376 1.082488 2.155154 3.441791 11 H 2.193982 1.083235 2.149222 3.397812 3.930809 12 N 1.598837 2.558791 3.754693 4.209701 3.760058 13 O 2.376816 3.599948 4.651590 4.812415 4.036546 14 O 2.373999 2.743171 4.047933 4.828559 4.671199 15 H 1.112945 2.056131 3.037571 3.409163 3.045942 6 7 8 9 10 6 C 0.000000 7 H 1.083017 0.000000 8 Br 2.847851 3.005586 0.000000 9 H 3.368407 4.285833 2.939720 0.000000 10 H 3.921643 5.003188 5.013054 2.461026 0.000000 11 H 3.487137 4.363694 5.816215 4.286220 2.498166 12 N 2.560656 2.758316 5.342810 5.275167 4.631131 13 O 2.737457 2.454333 5.296649 5.846008 5.609249 14 O 3.608012 3.941989 6.372562 5.865401 4.716203 15 H 2.061989 2.554820 4.693753 4.456634 3.952756 11 12 13 14 15 11 H 0.000000 12 N 2.759207 0.000000 13 O 3.940429 1.203528 0.000000 14 O 2.457452 1.203806 2.178275 0.000000 15 H 2.549259 2.084687 2.765179 2.736231 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577860 0.120865 0.482298 2 6 0 1.727476 1.537130 0.143606 3 6 0 0.615980 2.287562 -0.111955 4 6 0 -0.647927 1.672409 -0.153837 5 6 0 -0.833193 0.290069 0.074915 6 6 0 0.255020 -0.494635 0.333450 7 1 0 0.174578 -1.566318 0.467428 8 35 0 -2.566907 -0.446840 -0.046944 9 1 0 -1.515342 2.275568 -0.400012 10 1 0 0.698997 3.346552 -0.320347 11 1 0 2.725177 1.958984 0.138003 12 7 0 2.764684 -0.791356 -0.079467 13 8 0 2.506491 -1.961848 -0.187929 14 8 0 3.796404 -0.209851 -0.295235 15 1 0 1.811099 0.057310 1.568672 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0377683 0.4756175 0.3916083 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.99616 -62.65008 -56.47041 -56.46590 -56.46564 Alpha occ. eigenvalues -- -19.35786 -19.35767 -14.75067 -10.45923 -10.45004 Alpha occ. eigenvalues -- -10.44541 -10.43579 -10.43420 -10.40826 -8.86845 Alpha occ. eigenvalues -- -6.70090 -6.68646 -6.68571 -2.81101 -2.80690 Alpha occ. eigenvalues -- -2.80639 -2.79485 -2.79484 -1.43728 -1.27286 Alpha occ. eigenvalues -- -1.11286 -1.03026 -1.00737 -0.94260 -0.89965 Alpha occ. eigenvalues -- -0.83373 -0.81036 -0.75851 -0.74934 -0.72542 Alpha occ. eigenvalues -- -0.71450 -0.69502 -0.68283 -0.65422 -0.63661 Alpha occ. eigenvalues -- -0.60263 -0.57786 -0.57043 -0.52102 -0.51027 Alpha occ. eigenvalues -- -0.49910 -0.49530 -0.46539 -0.44842 Alpha virt. eigenvalues -- -0.34809 -0.25338 -0.23786 -0.18936 -0.16053 Alpha virt. eigenvalues -- -0.14887 -0.12367 -0.11559 -0.10690 -0.09953 Alpha virt. eigenvalues -- -0.08993 -0.08141 -0.07613 -0.06083 -0.05718 Alpha virt. eigenvalues -- -0.04771 -0.04362 -0.03958 -0.02447 -0.02221 Alpha virt. eigenvalues -- -0.01563 -0.01179 -0.00757 -0.00462 0.00374 Alpha virt. eigenvalues -- 0.01262 0.01583 0.01958 0.02851 0.03360 Alpha virt. eigenvalues -- 0.03536 0.04499 0.05088 0.05229 0.05609 Alpha virt. eigenvalues -- 0.06168 0.07339 0.08155 0.09067 0.09210 Alpha virt. eigenvalues -- 0.09557 0.10472 0.11284 0.11908 0.12519 Alpha virt. eigenvalues -- 0.13617 0.13853 0.14956 0.15784 0.17015 Alpha virt. eigenvalues -- 0.17266 0.18452 0.20542 0.20654 0.21064 Alpha virt. eigenvalues -- 0.21947 0.22813 0.22989 0.23953 0.26409 Alpha virt. eigenvalues -- 0.26979 0.27826 0.28876 0.29203 0.30421 Alpha virt. eigenvalues -- 0.30923 0.32244 0.32295 0.33942 0.34699 Alpha virt. eigenvalues -- 0.35309 0.36348 0.37609 0.38565 0.39631 Alpha virt. eigenvalues -- 0.40078 0.42061 0.43387 0.43864 0.44148 Alpha virt. eigenvalues -- 0.45930 0.47329 0.47596 0.49205 0.50374 Alpha virt. eigenvalues -- 0.51564 0.52517 0.53669 0.56287 0.57494 Alpha virt. eigenvalues -- 0.58629 0.60001 0.60939 0.62298 0.63870 Alpha virt. eigenvalues -- 0.65847 0.66429 0.66793 0.69409 0.71360 Alpha virt. eigenvalues -- 0.72697 0.73842 0.75866 0.80536 0.83666 Alpha virt. eigenvalues -- 0.84447 0.87322 0.88207 0.88853 0.91580 Alpha virt. eigenvalues -- 0.93206 0.93450 0.95054 0.96437 0.96882 Alpha virt. eigenvalues -- 0.98562 0.99462 1.02423 1.02734 1.05465 Alpha virt. eigenvalues -- 1.05822 1.06909 1.08298 1.09820 1.10639 Alpha virt. eigenvalues -- 1.11344 1.11958 1.14618 1.18285 1.22318 Alpha virt. eigenvalues -- 1.25851 1.27415 1.29305 1.31063 1.31996 Alpha virt. eigenvalues -- 1.33404 1.35510 1.38219 1.42793 1.44894 Alpha virt. eigenvalues -- 1.45567 1.47146 1.50677 1.51100 1.55429 Alpha virt. eigenvalues -- 1.60885 1.62106 1.62954 1.66062 1.66257 Alpha virt. eigenvalues -- 1.68602 1.72322 1.73111 1.75193 1.79614 Alpha virt. eigenvalues -- 1.82199 1.85661 1.86686 1.90447 1.92920 Alpha virt. eigenvalues -- 1.95222 1.98605 2.04528 2.07421 2.11712 Alpha virt. eigenvalues -- 2.13115 2.14022 2.18403 2.26091 2.32638 Alpha virt. eigenvalues -- 2.33982 2.35127 2.39663 2.40550 2.42465 Alpha virt. eigenvalues -- 2.47884 2.50682 2.54099 2.56032 2.56474 Alpha virt. eigenvalues -- 2.59771 2.61336 2.62261 2.65027 2.71323 Alpha virt. eigenvalues -- 2.75684 2.81076 2.83270 2.90916 2.93644 Alpha virt. eigenvalues -- 2.94435 2.97143 2.98521 3.00021 3.04145 Alpha virt. eigenvalues -- 3.07803 3.08673 3.11090 3.12504 3.19884 Alpha virt. eigenvalues -- 3.22451 3.23829 3.25559 3.28986 3.32169 Alpha virt. eigenvalues -- 3.33746 3.34732 3.36474 3.39264 3.39728 Alpha virt. eigenvalues -- 3.41430 3.44316 3.49665 3.51187 3.52676 Alpha virt. eigenvalues -- 3.54736 3.57300 3.58840 3.59888 3.64934 Alpha virt. eigenvalues -- 3.68251 3.70106 3.75737 3.81170 3.86906 Alpha virt. eigenvalues -- 4.05365 4.19188 4.23752 4.28419 4.36893 Alpha virt. eigenvalues -- 4.43877 4.55761 4.64192 4.64776 4.76189 Alpha virt. eigenvalues -- 4.81096 4.86224 4.86988 4.90899 4.93734 Alpha virt. eigenvalues -- 5.11370 5.21087 5.78257 6.02930 6.07038 Alpha virt. eigenvalues -- 6.07932 6.15589 6.23593 6.25162 6.53885 Alpha virt. eigenvalues -- 6.58578 6.62093 6.63117 6.75308 6.78792 Alpha virt. eigenvalues -- 6.82255 6.83814 6.97947 7.07903 7.08694 Alpha virt. eigenvalues -- 7.39841 7.51726 7.71116 23.42537 23.68146 Alpha virt. eigenvalues -- 23.68522 23.77846 23.80987 23.97619 35.35396 Alpha virt. eigenvalues -- 47.94859 49.75257 49.82943 289.60255 289.72332 Alpha virt. eigenvalues -- 289.943211020.78992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.312589 -0.481130 0.008412 -0.581346 -0.278506 -0.316448 2 C -0.481130 7.447991 -0.208432 0.037203 -0.100013 -1.037160 3 C 0.008412 -0.208432 6.135257 0.260023 -0.136888 -0.427081 4 C -0.581346 0.037203 0.260023 6.677495 0.351489 -0.951051 5 C -0.278506 -0.100013 -0.136888 0.351489 6.928505 -1.139531 6 C -0.316448 -1.037160 -0.427081 -0.951051 -1.139531 9.757975 7 H 0.003188 0.010931 -0.005578 -0.002372 -0.046033 0.394358 8 Br 0.017629 0.020755 0.054199 0.122703 -0.205536 0.160146 9 H 0.004552 0.018832 -0.020167 0.425823 -0.066543 -0.020993 10 H 0.021728 -0.057434 0.426056 -0.055841 0.021318 -0.001128 11 H -0.017978 0.388795 -0.030809 0.016139 -0.004899 0.009106 12 N -0.030404 0.122107 -0.078062 0.016080 -0.094441 0.101683 13 O -0.200355 -0.044514 -0.021021 0.011750 0.150886 0.079542 14 O -0.135527 0.045199 0.139398 -0.000295 -0.018478 -0.055115 15 H 0.371596 -0.021675 -0.010960 0.005096 -0.020279 -0.005208 7 8 9 10 11 12 1 C 0.003188 0.017629 0.004552 0.021728 -0.017978 -0.030404 2 C 0.010931 0.020755 0.018832 -0.057434 0.388795 0.122107 3 C -0.005578 0.054199 -0.020167 0.426056 -0.030809 -0.078062 4 C -0.002372 0.122703 0.425823 -0.055841 0.016139 0.016080 5 C -0.046033 -0.205536 -0.066543 0.021318 -0.004899 -0.094441 6 C 0.394358 0.160146 -0.020993 -0.001128 0.009106 0.101683 7 H 0.441793 -0.004726 0.000152 0.000023 -0.000151 -0.008354 8 Br -0.004726 34.708230 -0.002512 0.000118 -0.000140 0.002752 9 H 0.000152 -0.002512 0.467653 -0.004025 -0.000175 -0.000057 10 H 0.000023 0.000118 -0.004025 0.488626 -0.003788 -0.000124 11 H -0.000151 -0.000140 -0.000175 -0.003788 0.450723 -0.008293 12 N -0.008354 0.002752 -0.000057 -0.000124 -0.008293 5.871713 13 O 0.003870 0.000643 0.000020 0.000010 -0.000240 0.434060 14 O -0.000268 -0.000205 -0.000002 0.000080 0.003559 0.435380 15 H -0.001049 -0.000417 0.000027 -0.000285 -0.000674 -0.001097 13 14 15 1 C -0.200355 -0.135527 0.371596 2 C -0.044514 0.045199 -0.021675 3 C -0.021021 0.139398 -0.010960 4 C 0.011750 -0.000295 0.005096 5 C 0.150886 -0.018478 -0.020279 6 C 0.079542 -0.055115 -0.005208 7 H 0.003870 -0.000268 -0.001049 8 Br 0.000643 -0.000205 -0.000417 9 H 0.000020 -0.000002 0.000027 10 H 0.000010 0.000080 -0.000285 11 H -0.000240 0.003559 -0.000674 12 N 0.434060 0.435380 -0.001097 13 O 7.757544 -0.044556 -0.005733 14 O -0.044556 7.754686 -0.007082 15 H -0.005733 -0.007082 0.450751 Mulliken charges: 1 1 C 0.302001 2 C -0.141457 3 C -0.084347 4 C -0.332896 5 C 0.658947 6 C -0.549095 7 H 0.214216 8 Br 0.126361 9 H 0.197413 10 H 0.164666 11 H 0.198826 12 N 0.237057 13 O -0.121906 14 O -0.116774 15 H 0.246988 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.548989 2 C 0.057369 3 C 0.080318 4 C -0.135483 5 C 0.658947 6 C -0.334879 8 Br 0.126361 12 N 0.237057 13 O -0.121906 14 O -0.116774 Electronic spatial extent (au): = 2418.8693 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1611 Y= 5.1226 Z= 1.5623 Tot= 5.4800 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.8647 YY= -51.9036 ZZ= -64.4380 XY= 5.2180 XZ= 4.9077 YZ= -2.3586 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5374 YY= 5.4985 ZZ= -7.0359 XY= 5.2180 XZ= 4.9077 YZ= -2.3586 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -82.3600 YYY= 21.9685 ZZZ= 0.9388 XYY= -18.0614 XXY= 5.3593 XXZ= 7.6996 XZZ= -10.7992 YZZ= -8.8841 YYZ= -4.1841 XYZ= -0.4120 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1881.7529 YYYY= -516.8125 ZZZZ= -87.8890 XXXY= 78.4490 XXXZ= 35.4000 YYYX= 46.8774 YYYZ= -17.3277 ZZZX= 7.1951 ZZZY= 1.3048 XXYY= -395.9906 XXZZ= -324.7324 YYZZ= -123.2235 XXYZ= -3.8302 YYXZ= 4.3171 ZZXY= 1.2165 N-N= 7.232983850778D+02 E-N=-8.601373977671D+03 KE= 3.006262473001D+03 B after Tr= -0.033881 -0.163264 -0.013094 Rot= 0.999761 0.021205 0.000021 -0.005408 Ang= 2.51 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 Br,5,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,D6,0 H,3,B9,4,A8,5,D7,0 H,2,B10,3,A9,4,D8,0 N,1,B11,2,A10,3,D9,0 O,12,B12,1,A11,2,D10,0 O,12,B13,1,A12,2,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.46386636 B2=1.36524071 B3=1.40628235 B4=1.41333421 B5=1.36631159 B6=1.08301687 B7=1.88776336 B8=1.08480896 B9=1.08248756 B10=1.0832352 B11=1.59883686 B12=1.20352767 B13=1.20380646 B14=1.11294516 A1=119.46526481 A2=119.79155038 A3=122.7402931 A4=119.20594028 A5=122.1787769 A6=121.29787074 A7=118.40659857 A8=119.41487094 A9=122.33185884 A10=113.25592108 A11=115.29691924 A12=115.05948749 A13=105.0507263 D1=-5.12001225 D2=0.75702784 D3=-0.77200666 D4=-176.92884636 D5=-177.18861104 D6=177.40663181 D7=178.45739183 D8=176.96563691 D9=145.34029093 D10=-158.58187684 D11=23.42882824 D12=-107.79796741 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C6H5Br1N1O2(1+)\BESSELM AN\15-Mar-2022\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C 6H5O2NBr(+1) meta-nitro arenium from bromobenzene\\1,1\C,0.1424594942, -0.175749676,0.1176667051\C,0.115152902,-0.168077791,1.5812582481\C,1. 2742939965,0.0345771794,2.2735046486\C,2.4948800678,0.1255441399,1.581 0274249\C,2.5841383252,0.031222279,0.1736717691\C,1.4459930227,-0.1720 674584,-0.5544119582\H,1.4643392627,-0.3002982613,-1.6296541744\Br,4.2 766854474,0.1226247475,-0.6573398628\H,3.4111885158,0.2442126275,2.149 4525279\H,1.2710601778,0.0890352881,3.3546166613\H,-0.8406619473,-0.29 2438294,2.0755769006\N,-0.896912532,-1.2050439732,-0.5277311084\O,-0.6 502094491,-1.5460028042,-1.6552786804\O,-1.8309966875,-1.4941253863,0. 1744574182\H,-0.3472830521,0.7765513264,-0.1855196522\\Version=ES64L-G 16RevC.01\State=1-A\HF=-3010.6812074\RMSD=3.340e-09\RMSF=2.658e-05\Dip ole=-0.5397802,0.986602,1.8394336\Quadrupole=2.3101711,-7.1428418,4.83 26707,-2.579215,-2.730615,0.4058355\PG=C01 [X(C6H5Br1N1O2)]\\@ The archive entry for this job was punched. LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 5 hours 34 minutes 5.6 seconds. Elapsed time: 0 days 0 hours 27 minutes 56.3 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 15 06:19:03 2022. 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-13362/700539/Gau-6110.chk" -------------------------------------------------- C6H5O2NBr(+1) meta-nitro arenium from bromobenzene -------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1424594942,-0.175749676,0.1176667051 C,0,0.115152902,-0.168077791,1.5812582481 C,0,1.2742939965,0.0345771794,2.2735046486 C,0,2.4948800678,0.1255441399,1.5810274249 C,0,2.5841383252,0.031222279,0.1736717691 C,0,1.4459930227,-0.1720674584,-0.5544119582 H,0,1.4643392627,-0.3002982613,-1.6296541744 Br,0,4.2766854474,0.1226247475,-0.6573398628 H,0,3.4111885158,0.2442126275,2.1494525279 H,0,1.2710601778,0.0890352881,3.3546166613 H,0,-0.8406619473,-0.292438294,2.0755769006 N,0,-0.896912532,-1.2050439732,-0.5277311084 O,0,-0.6502094491,-1.5460028042,-1.6552786804 O,0,-1.8309966875,-1.4941253863,0.1744574182 H,0,-0.3472830521,0.7765513264,-0.1855196522 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4639 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4666 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5988 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1129 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3652 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0832 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4063 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0825 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4133 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0848 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3663 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.8878 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.083 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.2035 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.2038 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.3423 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 113.2559 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 105.0507 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 113.2307 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 105.3153 calculate D2E/DX2 analytically ! ! A6 A(12,1,15) 98.9066 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.4653 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 118.1712 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 122.3319 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.7916 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.753 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 119.4149 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.7403 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 118.8287 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.4066 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.2059 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.455 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 121.2979 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.773 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 118.0166 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 122.1788 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 115.2969 calculate D2E/DX2 analytically ! ! A23 A(1,12,14) 115.0595 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 129.6061 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 9.319 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -172.6801 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 145.3403 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -36.6588 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -107.798 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,11) 70.203 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -9.3678 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 172.6338 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -145.3995 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,7) 36.6021 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,5) 107.6086 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,7) -70.3898 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,13) -158.5819 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,14) 23.4288 calculate D2E/DX2 analytically ! ! D15 D(6,1,12,13) -20.2698 calculate D2E/DX2 analytically ! ! D16 D(6,1,12,14) 161.7409 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,13) 90.7204 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,14) -87.2688 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -5.12 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) 177.211 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,4) 176.9656 calculate D2E/DX2 analytically ! ! D22 D(11,2,3,10) -0.7034 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.757 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) -177.4143 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 178.4574 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,9) 0.2861 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.772 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) -178.4683 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) 177.4066 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,8) -0.2897 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 5.1589 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -176.9288 calculate D2E/DX2 analytically ! ! D33 D(8,5,6,1) -177.1886 calculate D2E/DX2 analytically ! ! D34 D(8,5,6,7) 0.7236 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 0.142459 -0.175750 0.117667 2 6 0 0.115153 -0.168078 1.581258 3 6 0 1.274294 0.034577 2.273505 4 6 0 2.494880 0.125544 1.581027 5 6 0 2.584138 0.031222 0.173672 6 6 0 1.445993 -0.172067 -0.554412 7 1 0 1.464339 -0.300298 -1.629654 8 35 0 4.276685 0.122625 -0.657340 9 1 0 3.411189 0.244213 2.149453 10 1 0 1.271060 0.089035 3.354617 11 1 0 -0.840662 -0.292438 2.075577 12 7 0 -0.896913 -1.205044 -0.527731 13 8 0 -0.650209 -1.546003 -1.655279 14 8 0 -1.830997 -1.494125 0.174457 15 1 0 -0.347283 0.776551 -0.185520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463866 0.000000 3 C 2.443957 1.365241 0.000000 4 C 2.786770 2.397773 1.406282 0.000000 5 C 2.451075 2.849019 2.474874 1.413334 0.000000 6 C 1.466596 2.516394 2.840650 2.397673 1.366312 7 H 2.194541 3.485361 3.922105 3.398799 2.148451 8 Br 4.216810 4.734362 4.196660 2.860966 1.887763 9 H 3.871577 3.369967 2.150733 1.084809 2.152461 10 H 3.438269 2.132376 1.082488 2.155154 3.441791 11 H 2.193982 1.083235 2.149222 3.397812 3.930809 12 N 1.598837 2.558791 3.754693 4.209701 3.760058 13 O 2.376816 3.599948 4.651590 4.812415 4.036546 14 O 2.373999 2.743171 4.047933 4.828559 4.671199 15 H 1.112945 2.056131 3.037571 3.409163 3.045942 6 7 8 9 10 6 C 0.000000 7 H 1.083017 0.000000 8 Br 2.847851 3.005586 0.000000 9 H 3.368407 4.285833 2.939720 0.000000 10 H 3.921643 5.003188 5.013054 2.461026 0.000000 11 H 3.487137 4.363694 5.816215 4.286220 2.498166 12 N 2.560656 2.758316 5.342810 5.275167 4.631131 13 O 2.737457 2.454333 5.296649 5.846008 5.609249 14 O 3.608012 3.941989 6.372562 5.865401 4.716203 15 H 2.061989 2.554820 4.693753 4.456634 3.952756 11 12 13 14 15 11 H 0.000000 12 N 2.759207 0.000000 13 O 3.940429 1.203528 0.000000 14 O 2.457452 1.203806 2.178275 0.000000 15 H 2.549259 2.084687 2.765179 2.736231 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577860 0.120865 0.482298 2 6 0 1.727476 1.537130 0.143606 3 6 0 0.615980 2.287562 -0.111955 4 6 0 -0.647927 1.672409 -0.153837 5 6 0 -0.833193 0.290069 0.074915 6 6 0 0.255020 -0.494635 0.333450 7 1 0 0.174578 -1.566318 0.467428 8 35 0 -2.566907 -0.446840 -0.046944 9 1 0 -1.515342 2.275568 -0.400012 10 1 0 0.698997 3.346552 -0.320347 11 1 0 2.725177 1.958984 0.138003 12 7 0 2.764684 -0.791356 -0.079467 13 8 0 2.506491 -1.961848 -0.187929 14 8 0 3.796404 -0.209851 -0.295235 15 1 0 1.811099 0.057310 1.568672 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0377683 0.4756175 0.3916083 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 symmetry adapted basis functions of A symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 723.2983850778 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 326 RedAO= T EigKep= 2.71D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700539/Gau-6110.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) = -3010.68120741 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 326 NBasis= 326 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 326 NOA= 49 NOB= 49 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15885562D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 2.83D-14 2.08D-09 XBig12= 2.32D+02 8.33D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.83D-14 2.08D-09 XBig12= 7.95D+01 3.49D+00. 45 vectors produced by pass 2 Test12= 2.83D-14 2.08D-09 XBig12= 1.20D+00 1.43D-01. 45 vectors produced by pass 3 Test12= 2.83D-14 2.08D-09 XBig12= 1.59D-02 1.67D-02. 45 vectors produced by pass 4 Test12= 2.83D-14 2.08D-09 XBig12= 8.59D-05 8.64D-04. 45 vectors produced by pass 5 Test12= 2.83D-14 2.08D-09 XBig12= 2.02D-07 5.69D-05. 22 vectors produced by pass 6 Test12= 2.83D-14 2.08D-09 XBig12= 3.78D-10 1.77D-06. 3 vectors produced by pass 7 Test12= 2.83D-14 2.08D-09 XBig12= 5.03D-13 5.67D-08. 1 vectors produced by pass 8 Test12= 2.83D-14 2.08D-09 XBig12= 7.59D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 296 with 48 vectors. Isotropic polarizability for W= 0.000000 107.91 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.99616 -62.65008 -56.47041 -56.46590 -56.46564 Alpha occ. eigenvalues -- -19.35786 -19.35767 -14.75067 -10.45923 -10.45004 Alpha occ. eigenvalues -- -10.44542 -10.43579 -10.43420 -10.40826 -8.86845 Alpha occ. eigenvalues -- -6.70090 -6.68646 -6.68571 -2.81101 -2.80690 Alpha occ. eigenvalues -- -2.80639 -2.79485 -2.79484 -1.43728 -1.27286 Alpha occ. eigenvalues -- -1.11286 -1.03026 -1.00737 -0.94260 -0.89965 Alpha occ. eigenvalues -- -0.83373 -0.81036 -0.75851 -0.74934 -0.72542 Alpha occ. eigenvalues -- -0.71450 -0.69502 -0.68283 -0.65422 -0.63661 Alpha occ. eigenvalues -- -0.60263 -0.57786 -0.57043 -0.52102 -0.51027 Alpha occ. eigenvalues -- -0.49910 -0.49530 -0.46539 -0.44842 Alpha virt. eigenvalues -- -0.34809 -0.25338 -0.23786 -0.18936 -0.16053 Alpha virt. eigenvalues -- -0.14887 -0.12367 -0.11559 -0.10690 -0.09953 Alpha virt. eigenvalues -- -0.08993 -0.08141 -0.07613 -0.06083 -0.05718 Alpha virt. eigenvalues -- -0.04771 -0.04362 -0.03958 -0.02447 -0.02221 Alpha virt. eigenvalues -- -0.01563 -0.01179 -0.00757 -0.00462 0.00374 Alpha virt. eigenvalues -- 0.01262 0.01583 0.01958 0.02851 0.03360 Alpha virt. eigenvalues -- 0.03536 0.04499 0.05088 0.05229 0.05609 Alpha virt. eigenvalues -- 0.06168 0.07339 0.08155 0.09067 0.09210 Alpha virt. eigenvalues -- 0.09557 0.10472 0.11284 0.11908 0.12519 Alpha virt. eigenvalues -- 0.13617 0.13853 0.14956 0.15784 0.17015 Alpha virt. eigenvalues -- 0.17266 0.18452 0.20542 0.20654 0.21064 Alpha virt. eigenvalues -- 0.21947 0.22813 0.22989 0.23953 0.26409 Alpha virt. eigenvalues -- 0.26979 0.27826 0.28876 0.29203 0.30421 Alpha virt. eigenvalues -- 0.30923 0.32244 0.32295 0.33942 0.34699 Alpha virt. eigenvalues -- 0.35309 0.36348 0.37609 0.38565 0.39631 Alpha virt. eigenvalues -- 0.40078 0.42061 0.43387 0.43864 0.44148 Alpha virt. eigenvalues -- 0.45930 0.47329 0.47596 0.49205 0.50374 Alpha virt. eigenvalues -- 0.51564 0.52517 0.53669 0.56287 0.57494 Alpha virt. eigenvalues -- 0.58629 0.60001 0.60939 0.62298 0.63870 Alpha virt. eigenvalues -- 0.65847 0.66429 0.66793 0.69409 0.71360 Alpha virt. eigenvalues -- 0.72697 0.73842 0.75866 0.80536 0.83666 Alpha virt. eigenvalues -- 0.84447 0.87322 0.88207 0.88853 0.91580 Alpha virt. eigenvalues -- 0.93206 0.93450 0.95054 0.96437 0.96882 Alpha virt. eigenvalues -- 0.98562 0.99462 1.02423 1.02734 1.05465 Alpha virt. eigenvalues -- 1.05822 1.06909 1.08298 1.09820 1.10639 Alpha virt. eigenvalues -- 1.11344 1.11958 1.14618 1.18285 1.22318 Alpha virt. eigenvalues -- 1.25851 1.27415 1.29305 1.31063 1.31996 Alpha virt. eigenvalues -- 1.33404 1.35510 1.38219 1.42793 1.44894 Alpha virt. eigenvalues -- 1.45567 1.47146 1.50677 1.51100 1.55429 Alpha virt. eigenvalues -- 1.60885 1.62106 1.62954 1.66062 1.66257 Alpha virt. eigenvalues -- 1.68602 1.72322 1.73111 1.75193 1.79614 Alpha virt. eigenvalues -- 1.82199 1.85661 1.86686 1.90447 1.92920 Alpha virt. eigenvalues -- 1.95222 1.98605 2.04528 2.07421 2.11712 Alpha virt. eigenvalues -- 2.13115 2.14022 2.18403 2.26091 2.32638 Alpha virt. eigenvalues -- 2.33982 2.35127 2.39663 2.40550 2.42465 Alpha virt. eigenvalues -- 2.47884 2.50682 2.54099 2.56032 2.56474 Alpha virt. eigenvalues -- 2.59771 2.61336 2.62261 2.65027 2.71323 Alpha virt. eigenvalues -- 2.75684 2.81076 2.83270 2.90916 2.93644 Alpha virt. eigenvalues -- 2.94435 2.97143 2.98521 3.00021 3.04145 Alpha virt. eigenvalues -- 3.07803 3.08673 3.11090 3.12504 3.19884 Alpha virt. eigenvalues -- 3.22451 3.23829 3.25559 3.28986 3.32169 Alpha virt. eigenvalues -- 3.33746 3.34732 3.36474 3.39264 3.39728 Alpha virt. eigenvalues -- 3.41430 3.44316 3.49665 3.51187 3.52676 Alpha virt. eigenvalues -- 3.54736 3.57300 3.58840 3.59888 3.64934 Alpha virt. eigenvalues -- 3.68251 3.70106 3.75737 3.81170 3.86906 Alpha virt. eigenvalues -- 4.05365 4.19188 4.23752 4.28419 4.36893 Alpha virt. eigenvalues -- 4.43877 4.55761 4.64192 4.64776 4.76189 Alpha virt. eigenvalues -- 4.81096 4.86224 4.86988 4.90899 4.93734 Alpha virt. eigenvalues -- 5.11370 5.21087 5.78257 6.02930 6.07038 Alpha virt. eigenvalues -- 6.07932 6.15589 6.23593 6.25162 6.53885 Alpha virt. eigenvalues -- 6.58578 6.62093 6.63117 6.75308 6.78792 Alpha virt. eigenvalues -- 6.82255 6.83814 6.97947 7.07903 7.08694 Alpha virt. eigenvalues -- 7.39841 7.51726 7.71116 23.42537 23.68146 Alpha virt. eigenvalues -- 23.68522 23.77846 23.80987 23.97619 35.35396 Alpha virt. eigenvalues -- 47.94859 49.75257 49.82943 289.60255 289.72332 Alpha virt. eigenvalues -- 289.943211020.78992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.312589 -0.481130 0.008412 -0.581346 -0.278506 -0.316448 2 C -0.481130 7.447991 -0.208432 0.037203 -0.100013 -1.037160 3 C 0.008412 -0.208432 6.135257 0.260024 -0.136888 -0.427081 4 C -0.581346 0.037203 0.260024 6.677495 0.351489 -0.951051 5 C -0.278506 -0.100013 -0.136888 0.351489 6.928505 -1.139531 6 C -0.316448 -1.037160 -0.427081 -0.951051 -1.139531 9.757975 7 H 0.003188 0.010931 -0.005578 -0.002372 -0.046033 0.394358 8 Br 0.017629 0.020755 0.054199 0.122703 -0.205536 0.160146 9 H 0.004552 0.018832 -0.020167 0.425823 -0.066543 -0.020993 10 H 0.021728 -0.057434 0.426056 -0.055841 0.021318 -0.001128 11 H -0.017978 0.388795 -0.030809 0.016139 -0.004899 0.009106 12 N -0.030404 0.122107 -0.078062 0.016080 -0.094441 0.101683 13 O -0.200355 -0.044514 -0.021021 0.011750 0.150886 0.079542 14 O -0.135527 0.045199 0.139398 -0.000295 -0.018478 -0.055115 15 H 0.371596 -0.021675 -0.010960 0.005096 -0.020279 -0.005208 7 8 9 10 11 12 1 C 0.003188 0.017629 0.004552 0.021728 -0.017978 -0.030404 2 C 0.010931 0.020755 0.018832 -0.057434 0.388795 0.122107 3 C -0.005578 0.054199 -0.020167 0.426056 -0.030809 -0.078062 4 C -0.002372 0.122703 0.425823 -0.055841 0.016139 0.016080 5 C -0.046033 -0.205536 -0.066543 0.021318 -0.004899 -0.094441 6 C 0.394358 0.160146 -0.020993 -0.001128 0.009106 0.101683 7 H 0.441793 -0.004726 0.000152 0.000023 -0.000151 -0.008354 8 Br -0.004726 34.708229 -0.002512 0.000118 -0.000140 0.002752 9 H 0.000152 -0.002512 0.467653 -0.004025 -0.000175 -0.000057 10 H 0.000023 0.000118 -0.004025 0.488626 -0.003788 -0.000124 11 H -0.000151 -0.000140 -0.000175 -0.003788 0.450723 -0.008293 12 N -0.008354 0.002752 -0.000057 -0.000124 -0.008293 5.871712 13 O 0.003870 0.000643 0.000020 0.000010 -0.000240 0.434060 14 O -0.000268 -0.000205 -0.000002 0.000080 0.003559 0.435380 15 H -0.001049 -0.000417 0.000027 -0.000285 -0.000674 -0.001097 13 14 15 1 C -0.200355 -0.135527 0.371596 2 C -0.044514 0.045199 -0.021675 3 C -0.021021 0.139398 -0.010960 4 C 0.011750 -0.000295 0.005096 5 C 0.150886 -0.018478 -0.020279 6 C 0.079542 -0.055115 -0.005208 7 H 0.003870 -0.000268 -0.001049 8 Br 0.000643 -0.000205 -0.000417 9 H 0.000020 -0.000002 0.000027 10 H 0.000010 0.000080 -0.000285 11 H -0.000240 0.003559 -0.000674 12 N 0.434060 0.435380 -0.001097 13 O 7.757544 -0.044556 -0.005733 14 O -0.044556 7.754686 -0.007082 15 H -0.005733 -0.007082 0.450751 Mulliken charges: 1 1 C 0.302001 2 C -0.141457 3 C -0.084347 4 C -0.332896 5 C 0.658946 6 C -0.549095 7 H 0.214216 8 Br 0.126362 9 H 0.197414 10 H 0.164666 11 H 0.198826 12 N 0.237058 13 O -0.121906 14 O -0.116774 15 H 0.246988 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.548989 2 C 0.057369 3 C 0.080318 4 C -0.135483 5 C 0.658946 6 C -0.334879 8 Br 0.126362 12 N 0.237058 13 O -0.121906 14 O -0.116774 APT charges: 1 1 C -0.327537 2 C 0.129516 3 C -0.222037 4 C 0.315926 5 C 0.172731 6 C 0.009467 7 H 0.138369 8 Br -0.064546 9 H 0.125180 10 H 0.106673 11 H 0.141341 12 N 1.488218 13 O -0.611917 14 O -0.635928 15 H 0.234543 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.092994 2 C 0.270857 3 C -0.115364 4 C 0.441106 5 C 0.172731 6 C 0.147836 8 Br -0.064546 12 N 1.488218 13 O -0.611917 14 O -0.635928 Electronic spatial extent (au): = 2418.8693 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1611 Y= 5.1226 Z= 1.5623 Tot= 5.4800 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.8647 YY= -51.9036 ZZ= -64.4380 XY= 5.2180 XZ= 4.9077 YZ= -2.3586 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5374 YY= 5.4985 ZZ= -7.0359 XY= 5.2180 XZ= 4.9077 YZ= -2.3586 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -82.3600 YYY= 21.9685 ZZZ= 0.9388 XYY= -18.0614 XXY= 5.3593 XXZ= 7.6996 XZZ= -10.7992 YZZ= -8.8841 YYZ= -4.1841 XYZ= -0.4120 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1881.7528 YYYY= -516.8124 ZZZZ= -87.8890 XXXY= 78.4490 XXXZ= 35.4001 YYYX= 46.8774 YYYZ= -17.3277 ZZZX= 7.1951 ZZZY= 1.3048 XXYY= -395.9906 XXZZ= -324.7324 YYZZ= -123.2235 XXYZ= -3.8302 YYXZ= 4.3171 ZZXY= 1.2165 N-N= 7.232983850778D+02 E-N=-8.601373978322D+03 KE= 3.006262473212D+03 Exact polarizability: 151.116 -0.723 113.031 1.428 -2.990 59.583 Approx polarizability: 247.947 6.298 216.429 4.548 -9.836 99.905 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 --- -0.0099 -0.0075 -0.0067 2.6566 3.5854 4.6208 Low frequencies --- 37.3532 89.0076 124.9966 Diagonal vibrational polarizability: 40.7315294 23.6804561 22.0382709 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 -- 37.3527 89.0075 124.9965 Red. masses -- 13.8007 6.5214 5.5087 Frc consts -- 0.0113 0.0304 0.0507 IR Inten -- 0.7847 4.9346 6.2283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.04 0.01 0.08 0.26 0.01 0.09 -0.15 2 6 -0.00 -0.02 -0.12 0.01 0.04 0.12 0.01 0.07 -0.25 3 6 0.00 -0.03 -0.19 0.04 0.01 -0.07 -0.04 0.11 0.05 4 6 0.00 -0.03 -0.15 0.04 -0.00 -0.12 -0.07 0.14 0.27 5 6 -0.01 -0.02 -0.04 0.02 0.04 0.10 -0.02 0.10 0.10 6 6 -0.01 -0.01 -0.01 -0.01 0.09 0.37 0.00 0.10 -0.02 7 1 -0.02 0.00 0.06 -0.04 0.12 0.55 0.03 0.10 -0.05 8 35 -0.02 -0.00 0.07 0.07 -0.04 -0.04 0.06 -0.06 -0.03 9 1 0.00 -0.05 -0.19 0.07 -0.05 -0.33 -0.11 0.18 0.54 10 1 0.01 -0.05 -0.28 0.05 -0.02 -0.22 -0.07 0.12 0.09 11 1 0.00 -0.03 -0.14 0.01 0.04 0.10 0.02 0.04 -0.45 12 7 0.03 0.02 0.02 -0.11 0.01 -0.04 -0.07 -0.04 0.01 13 8 -0.10 0.11 -0.55 -0.25 0.05 -0.16 -0.19 -0.02 0.05 14 8 0.20 -0.04 0.63 -0.11 -0.06 -0.12 0.02 -0.17 0.08 15 1 -0.02 0.06 -0.03 0.24 0.04 0.19 -0.00 0.26 -0.13 4 5 6 A A A Frequencies -- 170.0775 275.1733 294.9289 Red. masses -- 5.2630 7.6280 6.8844 Frc consts -- 0.0897 0.3403 0.3528 IR Inten -- 1.0966 7.4988 3.6701 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.04 0.14 0.18 0.01 0.01 0.01 -0.04 2 6 -0.00 -0.08 -0.20 -0.00 0.21 0.10 -0.16 0.04 -0.02 3 6 -0.04 -0.09 -0.08 -0.11 0.08 0.11 -0.25 -0.06 0.04 4 6 -0.03 -0.09 0.20 -0.05 -0.07 -0.08 -0.11 -0.26 -0.01 5 6 -0.00 -0.09 0.23 0.02 -0.06 -0.02 0.10 -0.27 -0.04 6 6 0.01 -0.07 0.28 0.14 0.09 0.07 0.13 -0.20 -0.05 7 1 0.03 -0.05 0.44 0.25 0.09 0.15 0.26 -0.21 -0.08 8 35 -0.06 0.05 -0.06 -0.12 -0.01 -0.01 0.10 0.10 0.00 9 1 -0.08 -0.10 0.33 -0.06 -0.14 -0.23 -0.23 -0.43 -0.00 10 1 -0.06 -0.11 -0.20 -0.24 0.11 0.20 -0.40 -0.04 0.11 11 1 0.01 -0.11 -0.48 -0.07 0.38 0.19 -0.21 0.16 -0.00 12 7 0.09 0.01 -0.01 0.21 -0.04 -0.06 -0.07 0.05 0.03 13 8 0.16 0.00 -0.04 -0.03 0.01 0.03 -0.17 0.06 0.04 14 8 0.05 0.09 -0.01 0.32 -0.27 -0.08 -0.02 -0.04 0.01 15 1 0.21 0.13 0.01 0.30 0.09 -0.04 -0.02 0.13 -0.02 7 8 9 A A A Frequencies -- 328.6939 367.1147 450.7970 Red. masses -- 7.4120 3.1181 3.8642 Frc consts -- 0.4718 0.2476 0.4627 IR Inten -- 6.4329 4.9588 9.8802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.04 -0.03 0.03 -0.01 -0.11 0.02 -0.02 -0.22 2 6 -0.24 -0.01 0.02 0.07 -0.03 -0.14 0.03 0.04 0.04 3 6 -0.23 0.08 0.09 0.03 0.05 0.26 0.01 0.01 0.05 4 6 -0.20 0.11 -0.13 0.09 -0.03 -0.11 0.05 -0.06 -0.12 5 6 -0.08 0.13 -0.03 0.04 -0.04 -0.15 -0.05 0.05 0.40 6 6 -0.16 0.08 0.15 -0.00 -0.01 0.12 0.01 -0.01 -0.01 7 1 -0.33 0.11 0.35 -0.03 0.04 0.48 0.10 -0.06 -0.36 8 35 0.10 0.03 0.01 -0.02 -0.01 0.01 0.00 -0.00 -0.01 9 1 -0.21 0.04 -0.30 0.12 -0.04 -0.27 0.13 -0.18 -0.69 10 1 -0.15 0.10 0.19 -0.00 0.10 0.51 -0.02 0.00 0.02 11 1 -0.26 0.02 0.00 0.10 -0.11 -0.38 0.02 0.07 0.19 12 7 0.09 -0.18 -0.09 -0.06 0.02 -0.00 -0.06 0.01 -0.07 13 8 0.25 -0.21 -0.05 -0.01 0.00 0.01 0.01 -0.02 0.04 14 8 0.03 -0.06 0.03 -0.06 0.05 0.04 -0.03 0.02 0.05 15 1 0.10 -0.09 -0.09 0.05 0.19 -0.09 -0.03 0.01 -0.19 10 11 12 A A A Frequencies -- 487.0108 583.3240 628.4634 Red. masses -- 6.3349 3.1551 6.3166 Frc consts -- 0.8853 0.6325 1.4699 IR Inten -- 1.6987 5.8221 8.6857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.15 -0.05 0.06 -0.00 0.17 -0.22 0.01 0.07 2 6 -0.09 -0.25 0.00 0.00 -0.05 -0.12 -0.16 0.09 -0.04 3 6 0.02 -0.08 0.07 -0.05 -0.03 0.12 0.05 0.42 -0.04 4 6 -0.02 0.07 -0.05 -0.07 0.02 -0.06 0.23 0.06 0.01 5 6 -0.09 0.08 0.04 -0.02 0.05 0.08 0.15 -0.05 0.07 6 6 -0.19 -0.08 0.02 0.05 0.05 -0.11 -0.05 -0.31 -0.00 7 1 -0.40 -0.04 0.19 0.06 0.01 -0.46 -0.04 -0.33 -0.10 8 35 0.03 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.00 9 1 0.05 0.10 -0.21 0.00 -0.04 -0.46 0.10 -0.19 -0.11 10 1 0.20 -0.11 0.04 0.01 -0.06 -0.01 0.06 0.40 -0.17 11 1 -0.02 -0.41 -0.22 0.00 -0.06 -0.50 -0.01 -0.26 -0.12 12 7 0.12 0.19 -0.03 0.06 -0.03 0.23 0.03 -0.01 0.08 13 8 -0.15 0.25 0.10 0.01 0.00 -0.09 0.04 0.00 -0.05 14 8 0.27 -0.06 -0.08 -0.02 -0.01 -0.09 0.02 -0.07 -0.05 15 1 -0.16 -0.22 -0.03 -0.18 0.20 0.24 -0.19 0.19 0.07 13 14 15 A A A Frequencies -- 680.4929 703.2585 809.8700 Red. masses -- 2.4215 5.5508 1.5257 Frc consts -- 0.6607 1.6175 0.5896 IR Inten -- 65.2518 25.2413 23.7864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.15 0.26 -0.23 -0.11 -0.02 0.01 0.09 2 6 0.06 0.04 0.01 -0.17 -0.12 0.02 -0.01 -0.06 -0.11 3 6 0.02 -0.04 -0.05 -0.06 0.07 -0.08 0.02 -0.02 -0.02 4 6 0.01 -0.05 -0.01 -0.09 0.21 -0.07 0.01 0.01 -0.04 5 6 -0.07 -0.01 0.02 0.25 0.11 0.03 -0.01 0.00 0.01 6 6 -0.07 -0.00 0.04 0.19 -0.06 0.06 -0.02 -0.00 0.04 7 1 -0.07 0.03 0.32 -0.07 -0.03 0.13 0.06 -0.07 -0.46 8 35 0.01 0.00 -0.00 -0.04 -0.01 -0.00 0.00 -0.00 0.00 9 1 0.00 0.05 0.27 -0.23 0.11 0.19 -0.01 0.06 0.14 10 1 -0.09 0.03 0.30 0.22 0.12 0.26 -0.01 0.10 0.57 11 1 0.02 0.14 0.53 -0.26 0.09 0.47 -0.05 0.05 0.48 12 7 0.05 -0.01 0.22 0.04 -0.03 0.09 -0.05 0.04 -0.05 13 8 0.02 0.02 -0.08 -0.10 -0.01 -0.00 0.05 0.03 0.01 14 8 -0.00 -0.02 -0.08 -0.03 0.09 -0.01 0.01 -0.05 0.01 15 1 -0.43 0.33 -0.03 0.19 0.12 -0.06 0.24 0.29 0.05 16 17 18 A A A Frequencies -- 818.6706 907.6227 912.7761 Red. masses -- 7.4254 2.1082 2.4531 Frc consts -- 2.9322 1.0232 1.2042 IR Inten -- 233.8519 47.0483 39.6665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.09 0.05 0.11 -0.08 0.12 -0.13 0.12 0.03 2 6 0.01 -0.02 -0.11 0.08 0.10 -0.05 -0.09 -0.12 0.01 3 6 0.03 0.02 -0.00 -0.01 0.05 -0.03 0.01 -0.04 -0.01 4 6 0.08 -0.07 -0.00 -0.02 -0.02 -0.08 0.04 -0.03 -0.06 5 6 -0.07 -0.03 0.02 -0.05 0.01 0.09 0.08 0.02 0.10 6 6 -0.05 0.02 -0.01 -0.06 -0.08 -0.12 0.15 0.10 -0.12 7 1 0.02 -0.03 -0.32 -0.34 0.00 0.45 0.25 0.19 0.60 8 35 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 9 1 0.10 -0.03 0.04 -0.09 0.04 0.28 -0.03 -0.01 0.25 10 1 -0.10 0.10 0.39 -0.20 0.15 0.41 0.09 0.02 0.36 11 1 -0.01 0.02 0.30 0.03 0.24 -0.13 -0.03 -0.27 -0.04 12 7 0.34 -0.25 -0.04 -0.01 0.01 -0.03 0.00 -0.01 -0.04 13 8 -0.30 -0.14 0.04 -0.01 -0.01 0.01 0.01 0.00 0.00 14 8 0.06 0.33 0.01 0.01 0.01 0.01 -0.01 -0.02 0.01 15 1 0.38 -0.03 -0.10 -0.09 -0.40 0.12 -0.34 -0.12 0.06 19 20 21 A A A Frequencies -- 1004.6580 1017.8741 1047.8241 Red. masses -- 4.4331 1.4246 1.4361 Frc consts -- 2.6363 0.8696 0.9290 IR Inten -- 14.5225 13.9072 1.9413 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.15 -0.02 0.04 -0.02 0.05 0.02 0.01 -0.01 2 6 -0.21 -0.05 0.02 -0.04 -0.03 -0.08 -0.02 -0.00 0.04 3 6 -0.01 0.13 -0.07 -0.02 0.00 0.07 -0.01 0.01 0.08 4 6 0.24 -0.21 0.05 0.06 -0.03 0.05 0.03 -0.02 -0.16 5 6 -0.11 -0.02 -0.03 -0.01 0.01 0.00 -0.04 -0.01 0.04 6 6 -0.03 0.27 0.02 -0.01 0.02 -0.09 -0.01 -0.01 -0.00 7 1 -0.14 0.25 -0.31 -0.23 0.10 0.39 0.02 -0.03 -0.14 8 35 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 1 0.21 -0.22 0.19 0.13 -0.03 -0.18 -0.07 0.20 0.76 10 1 -0.23 0.20 0.21 0.02 -0.11 -0.47 0.08 -0.09 -0.39 11 1 -0.22 -0.06 -0.23 -0.14 0.20 0.51 0.01 -0.08 -0.15 12 7 -0.01 0.02 0.06 -0.01 0.00 -0.03 -0.00 -0.00 -0.00 13 8 0.01 0.02 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 14 8 -0.01 -0.02 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 15 1 0.07 -0.36 -0.02 0.05 0.37 0.06 0.18 0.30 -0.02 22 23 24 A A A Frequencies -- 1067.9088 1071.2414 1084.2570 Red. masses -- 1.4321 2.9543 1.4007 Frc consts -- 0.9623 1.9975 0.9702 IR Inten -- 4.4052 61.2542 114.6139 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.01 -0.06 0.04 -0.01 -0.05 0.03 -0.03 2 6 -0.04 -0.01 0.10 -0.03 0.07 0.03 0.01 -0.01 -0.05 3 6 0.01 -0.02 -0.07 -0.09 -0.20 -0.00 0.00 0.00 0.04 4 6 0.01 0.03 0.04 0.15 -0.04 0.01 -0.01 0.00 -0.01 5 6 -0.07 -0.04 0.01 0.22 0.19 -0.00 0.01 -0.00 0.02 6 6 -0.02 -0.04 -0.09 -0.05 -0.04 0.01 0.01 -0.01 -0.03 7 1 -0.09 0.01 0.24 -0.50 -0.02 -0.19 -0.02 0.01 0.10 8 35 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 9 1 0.11 0.09 -0.19 0.23 0.08 0.10 -0.02 0.01 0.04 10 1 0.05 0.05 0.30 -0.45 -0.17 0.11 0.04 -0.03 -0.12 11 1 0.02 -0.15 -0.31 -0.14 0.32 -0.32 -0.02 0.07 0.18 12 7 -0.00 -0.01 0.02 0.01 -0.01 0.00 0.02 -0.01 0.09 13 8 0.00 0.00 -0.01 0.01 0.01 -0.00 0.02 0.07 -0.01 14 8 -0.02 -0.00 0.00 -0.01 -0.01 0.00 -0.06 -0.04 -0.01 15 1 0.58 0.53 -0.10 0.07 0.08 -0.04 0.71 -0.58 -0.25 25 26 27 A A A Frequencies -- 1132.0662 1209.5093 1312.7224 Red. masses -- 1.4351 1.1590 1.4237 Frc consts -- 1.0836 0.9990 1.4455 IR Inten -- 7.3658 2.2373 2.6636 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.00 0.00 0.05 -0.01 -0.08 -0.13 0.02 2 6 -0.09 0.01 -0.02 -0.02 0.01 0.01 0.04 -0.00 0.02 3 6 0.01 -0.06 0.01 0.07 -0.01 0.01 0.01 0.00 -0.00 4 6 0.07 0.07 -0.00 -0.03 -0.05 0.00 0.03 0.01 0.00 5 6 -0.08 -0.04 -0.00 0.03 0.00 0.00 -0.01 0.08 -0.01 6 6 0.00 -0.06 0.02 -0.04 0.01 -0.00 -0.03 0.02 -0.02 7 1 0.39 -0.10 0.04 -0.26 0.02 -0.06 0.70 -0.01 0.18 8 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 0.32 0.41 -0.04 -0.31 -0.43 0.05 -0.23 -0.35 0.03 10 1 0.26 -0.07 0.06 0.67 -0.04 0.10 -0.17 0.01 -0.01 11 1 -0.32 0.51 -0.13 -0.17 0.34 -0.14 -0.11 0.36 -0.14 12 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 13 8 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 14 8 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.01 15 1 -0.16 -0.22 0.02 -0.02 0.04 -0.01 0.19 0.19 -0.02 28 29 30 A A A Frequencies -- 1341.8713 1359.1621 1427.0637 Red. masses -- 2.9236 6.1289 3.3805 Frc consts -- 3.1017 6.6707 4.0561 IR Inten -- 9.2616 245.8573 80.9381 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.21 -0.01 -0.16 -0.08 0.01 -0.02 -0.11 0.02 2 6 -0.06 -0.07 -0.01 -0.03 0.11 -0.03 -0.10 0.21 -0.05 3 6 -0.03 -0.03 0.01 0.01 -0.04 0.00 0.05 -0.04 0.01 4 6 0.06 -0.01 0.01 -0.04 -0.02 0.00 -0.07 -0.20 0.03 5 6 -0.03 0.16 -0.03 0.07 -0.07 0.02 -0.09 0.24 -0.05 6 6 -0.13 -0.11 -0.01 0.06 0.09 -0.01 0.12 -0.08 0.02 7 1 0.44 -0.15 0.09 -0.18 0.12 0.02 0.21 -0.10 0.09 8 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 -0.23 -0.43 0.04 0.22 0.34 -0.03 0.25 0.23 -0.01 10 1 -0.11 -0.03 -0.02 0.33 -0.05 0.05 0.55 -0.07 0.09 11 1 0.11 -0.46 0.20 0.04 -0.05 0.04 0.19 -0.49 0.10 12 7 -0.06 0.06 0.04 -0.26 0.19 0.14 0.04 -0.02 -0.02 13 8 -0.01 -0.10 -0.02 -0.04 -0.28 -0.04 -0.00 0.04 0.01 14 8 0.05 0.03 -0.01 0.28 0.12 -0.07 -0.03 -0.02 0.01 15 1 0.05 -0.28 -0.01 0.46 -0.24 -0.14 0.03 0.07 0.02 31 32 33 A A A Frequencies -- 1471.4509 1548.1960 1605.1203 Red. masses -- 2.5714 3.0486 5.5146 Frc consts -- 3.2803 4.3054 8.3710 IR Inten -- 99.9394 75.7772 35.8389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.02 -0.04 -0.05 0.00 0.07 -0.05 0.01 2 6 -0.07 -0.08 0.02 -0.05 0.13 -0.03 -0.24 0.23 -0.07 3 6 0.25 0.03 0.02 -0.03 -0.13 0.02 0.32 -0.15 0.07 4 6 -0.10 -0.05 -0.00 0.17 0.21 -0.02 -0.09 0.09 -0.03 5 6 -0.09 0.08 -0.03 -0.17 -0.05 -0.01 0.19 -0.17 0.06 6 6 0.15 -0.07 0.03 0.18 -0.03 0.03 -0.24 0.10 -0.04 7 1 -0.32 -0.06 -0.04 -0.34 -0.00 -0.05 0.35 0.09 0.04 8 35 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 -0.09 -0.01 -0.00 -0.44 -0.63 0.06 -0.18 -0.00 -0.04 10 1 -0.73 0.09 -0.10 -0.06 -0.16 0.03 -0.46 -0.14 -0.02 11 1 -0.27 0.33 -0.12 0.10 -0.25 0.06 0.01 -0.43 0.09 12 7 -0.01 0.04 0.01 -0.01 -0.01 0.00 0.04 -0.02 -0.01 13 8 -0.00 -0.04 -0.01 -0.00 0.01 0.00 0.00 0.02 0.00 14 8 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.03 -0.01 0.01 15 1 0.01 0.01 -0.02 -0.04 -0.05 0.01 -0.02 0.02 0.00 34 35 36 A A A Frequencies -- 1685.3330 2892.2209 3185.2282 Red. masses -- 14.1604 1.0753 1.0921 Frc consts -- 23.6973 5.2996 6.5281 IR Inten -- 280.1859 65.6488 6.2126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.01 -0.02 0.01 -0.08 0.00 -0.00 0.00 2 6 0.03 0.01 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 3 6 -0.04 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 4 6 0.02 0.02 -0.00 -0.00 0.00 0.00 -0.07 0.05 -0.02 5 6 0.00 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 -0.07 0.05 -0.03 -0.00 0.01 0.00 0.00 -0.00 0.00 8 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 1 -0.02 -0.04 0.00 0.00 -0.00 0.00 0.76 -0.53 0.22 10 1 0.07 -0.02 0.02 -0.00 -0.00 -0.00 0.02 0.27 -0.05 11 1 0.08 -0.05 0.03 -0.01 -0.00 0.00 -0.07 -0.03 0.00 12 7 0.48 0.66 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 8 -0.09 -0.37 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 8 -0.32 -0.19 0.07 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 0.05 0.05 -0.01 0.23 -0.07 0.97 -0.00 0.00 -0.00 37 38 39 A A A Frequencies -- 3199.0624 3204.1626 3209.3237 Red. masses -- 1.0906 1.0927 1.0977 Frc consts -- 6.5757 6.6095 6.6615 IR Inten -- 15.6654 32.1690 17.7259 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 0.05 0.02 -0.00 -0.01 -0.00 -0.00 -0.06 -0.02 -0.00 3 6 -0.01 -0.06 0.01 -0.00 -0.01 0.00 -0.00 -0.06 0.01 4 6 0.02 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 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 0.01 -0.00 -0.00 -0.09 0.01 0.00 0.01 -0.00 7 1 -0.01 -0.06 0.01 0.08 0.97 -0.12 -0.01 -0.16 0.02 8 35 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 1 -0.20 0.14 -0.06 -0.03 0.02 -0.01 -0.10 0.07 -0.03 10 1 0.06 0.67 -0.13 0.01 0.15 -0.03 0.05 0.63 -0.12 11 1 -0.62 -0.27 0.00 0.07 0.03 0.00 0.67 0.29 -0.00 12 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 35 and mass 78.91834 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 201.95036 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 885.645941 3794.522375 4608.536922 X 0.999978 -0.005975 0.002752 Y 0.006004 0.999925 -0.010713 Z -0.002688 0.010730 0.999939 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09780 0.02283 0.01879 Rotational constants (GHZ): 2.03777 0.47562 0.39161 Zero-point vibrational energy 267639.8 (Joules/Mol) 63.96746 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.74 128.06 179.84 244.70 395.91 (Kelvin) 424.34 472.92 528.20 648.60 700.70 839.27 904.22 979.08 1011.83 1165.22 1177.88 1305.87 1313.28 1445.48 1464.49 1507.59 1536.48 1541.28 1560.00 1628.79 1740.21 1888.71 1930.65 1955.53 2053.23 2117.09 2227.51 2309.41 2424.82 4161.26 4582.83 4602.74 4610.08 4617.50 Zero-point correction= 0.101939 (Hartree/Particle) Thermal correction to Energy= 0.110861 Thermal correction to Enthalpy= 0.111805 Thermal correction to Gibbs Free Energy= 0.065637 Sum of electronic and zero-point Energies= -3010.579269 Sum of electronic and thermal Energies= -3010.570346 Sum of electronic and thermal Enthalpies= -3010.569402 Sum of electronic and thermal Free Energies= -3010.615570 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.566 32.007 97.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.813 Rotational 0.889 2.981 31.116 Vibrational 67.789 26.045 24.240 Vibration 1 0.594 1.982 5.395 Vibration 2 0.602 1.957 3.682 Vibration 3 0.610 1.928 3.022 Vibration 4 0.625 1.879 2.435 Vibration 5 0.677 1.719 1.563 Vibration 6 0.689 1.683 1.446 Vibration 7 0.712 1.618 1.266 Vibration 8 0.740 1.540 1.092 Vibration 9 0.810 1.359 0.793 Vibration 10 0.843 1.279 0.691 Vibration 11 0.940 1.067 0.479 Q Log10(Q) Ln(Q) Total Bot 0.644079D-30 -30.191061 -69.517487 Total V=0 0.498211D+17 16.697413 38.447215 Vib (Bot) 0.405306D-44 -44.392217 -102.216858 Vib (Bot) 1 0.554028D+01 0.743531 1.712044 Vib (Bot) 2 0.231037D+01 0.363681 0.837407 Vib (Bot) 3 0.163297D+01 0.212979 0.490403 Vib (Bot) 4 0.118488D+01 0.073673 0.169638 Vib (Bot) 5 0.700459D+00 -0.154617 -0.356019 Vib (Bot) 6 0.646650D+00 -0.189331 -0.435950 Vib (Bot) 7 0.568906D+00 -0.244960 -0.564041 Vib (Bot) 8 0.496892D+00 -0.303738 -0.699382 Vib (Bot) 9 0.380162D+00 -0.420031 -0.967157 Vib (Bot) 10 0.341343D+00 -0.466809 -1.074868 Vib (Bot) 11 0.260360D+00 -0.584426 -1.345690 Vib (V=0) 0.313514D+03 2.496257 5.747844 Vib (V=0) 1 0.606279D+01 0.782673 1.802171 Vib (V=0) 2 0.286385D+01 0.456951 1.052168 Vib (V=0) 3 0.220781D+01 0.343961 0.792000 Vib (V=0) 4 0.178605D+01 0.251894 0.580008 Vib (V=0) 5 0.136061D+01 0.133732 0.307930 Vib (V=0) 6 0.131741D+01 0.119720 0.275666 Vib (V=0) 7 0.125740D+01 0.099473 0.229046 Vib (V=0) 8 0.120491D+01 0.080956 0.186407 Vib (V=0) 9 0.112811D+01 0.052352 0.120545 Vib (V=0) 10 0.110540D+01 0.043521 0.100212 Vib (V=0) 11 0.106373D+01 0.026830 0.061778 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.112803D+09 8.052321 18.541154 Rotational 0.140876D+07 6.148836 14.158218 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015178 -0.000021357 0.000017865 2 6 -0.000039657 -0.000007583 -0.000024008 3 6 0.000058463 0.000010976 0.000006799 4 6 -0.000024938 -0.000000716 0.000018319 5 6 0.000025519 0.000004740 0.000023048 6 6 -0.000042069 0.000001837 -0.000024435 7 1 0.000006462 0.000000035 0.000004175 8 35 -0.000003273 -0.000005789 -0.000004497 9 1 0.000000516 -0.000001572 -0.000002926 10 1 -0.000011204 -0.000000524 -0.000005155 11 1 0.000008079 0.000003276 -0.000004128 12 7 0.000057849 -0.000002305 -0.000096486 13 8 0.000001468 0.000021129 0.000047993 14 8 -0.000051816 -0.000009790 0.000042849 15 1 -0.000000576 0.000007644 0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096486 RMS 0.000026583 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068467 RMS 0.000012789 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 --- 0.00116 0.00415 0.00908 0.01164 0.01899 Eigenvalues --- 0.02066 0.02312 0.02680 0.02927 0.03152 Eigenvalues --- 0.03997 0.04603 0.07615 0.11032 0.11259 Eigenvalues --- 0.11799 0.12170 0.12696 0.15497 0.16692 Eigenvalues --- 0.17424 0.18611 0.18985 0.23419 0.26421 Eigenvalues --- 0.28728 0.29618 0.31437 0.35749 0.35822 Eigenvalues --- 0.36076 0.36256 0.36484 0.36936 0.40742 Eigenvalues --- 0.44582 0.52352 0.63034 0.82226 Angle between quadratic step and forces= 78.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025640 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76631 -0.00001 0.00000 -0.00007 -0.00007 2.76624 R2 2.77146 -0.00002 0.00000 -0.00006 -0.00006 2.77140 R3 3.02136 -0.00001 0.00000 -0.00015 -0.00015 3.02121 R4 2.10316 0.00001 0.00000 0.00006 0.00006 2.10322 R5 2.57993 0.00003 0.00000 0.00010 0.00010 2.58003 R6 2.04702 -0.00001 0.00000 -0.00003 -0.00003 2.04699 R7 2.65749 -0.00002 0.00000 -0.00008 -0.00008 2.65740 R8 2.04561 -0.00001 0.00000 -0.00001 -0.00001 2.04559 R9 2.67081 0.00000 0.00000 0.00001 0.00001 2.67083 R10 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R11 2.58195 0.00002 0.00000 0.00006 0.00006 2.58201 R12 3.56736 -0.00000 0.00000 -0.00001 -0.00001 3.56734 R13 2.04661 -0.00000 0.00000 -0.00002 -0.00002 2.04659 R14 2.27434 -0.00005 0.00000 -0.00008 -0.00008 2.27426 R15 2.27486 0.00007 0.00000 0.00012 0.00012 2.27499 A1 2.06546 0.00000 0.00000 0.00005 0.00005 2.06551 A2 1.97669 0.00001 0.00000 0.00011 0.00011 1.97680 A3 1.83348 -0.00000 0.00000 -0.00021 -0.00021 1.83327 A4 1.97625 -0.00001 0.00000 0.00005 0.00005 1.97630 A5 1.83810 -0.00000 0.00000 -0.00010 -0.00010 1.83800 A6 1.72625 0.00000 0.00000 0.00004 0.00004 1.72628 A7 2.08506 -0.00000 0.00000 -0.00003 -0.00003 2.08503 A8 2.06248 0.00000 0.00000 0.00003 0.00003 2.06250 A9 2.13509 -0.00000 0.00000 0.00000 0.00000 2.13510 A10 2.09076 0.00000 0.00000 0.00001 0.00001 2.09077 A11 2.10754 -0.00001 0.00000 -0.00011 -0.00011 2.10743 A12 2.08418 0.00001 0.00000 0.00010 0.00010 2.08428 A13 2.14222 -0.00000 0.00000 -0.00001 -0.00001 2.14221 A14 2.07395 0.00001 0.00000 0.00005 0.00005 2.07400 A15 2.06659 -0.00000 0.00000 -0.00004 -0.00004 2.06655 A16 2.08054 0.00000 0.00000 0.00002 0.00002 2.08055 A17 2.08488 0.00001 0.00000 0.00008 0.00008 2.08496 A18 2.11705 -0.00002 0.00000 -0.00009 -0.00009 2.11695 A19 2.09043 -0.00000 0.00000 -0.00003 -0.00003 2.09040 A20 2.05978 0.00001 0.00000 0.00008 0.00008 2.05986 A21 2.13242 -0.00000 0.00000 -0.00004 -0.00004 2.13238 A22 2.01231 -0.00001 0.00000 0.00003 0.00003 2.01234 A23 2.00817 -0.00000 0.00000 -0.00006 -0.00006 2.00811 A24 2.26205 0.00001 0.00000 0.00003 0.00003 2.26208 D1 0.16265 0.00000 0.00000 0.00014 0.00014 0.16279 D2 -3.01384 -0.00000 0.00000 0.00000 0.00000 -3.01383 D3 2.53667 -0.00000 0.00000 0.00042 0.00042 2.53709 D4 -0.63982 -0.00000 0.00000 0.00028 0.00028 -0.63954 D5 -1.88143 0.00000 0.00000 0.00040 0.00040 -1.88103 D6 1.22527 0.00000 0.00000 0.00026 0.00026 1.22553 D7 -0.16350 0.00000 0.00000 0.00003 0.00003 -0.16347 D8 3.01303 0.00000 0.00000 -0.00004 -0.00004 3.01299 D9 -2.53770 -0.00000 0.00000 -0.00027 -0.00027 -2.53797 D10 0.63883 -0.00001 0.00000 -0.00034 -0.00034 0.63849 D11 1.87812 -0.00000 0.00000 -0.00029 -0.00029 1.87784 D12 -1.22853 -0.00000 0.00000 -0.00035 -0.00035 -1.22888 D13 -2.76778 -0.00000 0.00000 0.00050 0.00050 -2.76728 D14 0.40891 -0.00000 0.00000 0.00048 0.00048 0.40939 D15 -0.35378 0.00000 0.00000 0.00075 0.00075 -0.35302 D16 2.82291 0.00000 0.00000 0.00074 0.00074 2.82365 D17 1.58337 -0.00000 0.00000 0.00068 0.00068 1.58405 D18 -1.52313 0.00000 0.00000 0.00066 0.00066 -1.52247 D19 -0.08936 -0.00000 0.00000 -0.00018 -0.00018 -0.08954 D20 3.09291 -0.00000 0.00000 -0.00013 -0.00013 3.09279 D21 3.08863 -0.00000 0.00000 -0.00003 -0.00003 3.08861 D22 -0.01228 0.00000 0.00000 0.00002 0.00002 -0.01226 D23 0.01321 0.00000 0.00000 0.00005 0.00005 0.01326 D24 -3.09646 0.00000 0.00000 0.00006 0.00006 -3.09640 D25 3.11467 0.00000 0.00000 -0.00000 -0.00000 3.11467 D26 0.00499 0.00000 0.00000 0.00001 0.00001 0.00501 D27 -0.01347 0.00000 0.00000 0.00013 0.00013 -0.01335 D28 -3.11486 0.00000 0.00000 0.00017 0.00017 -3.11469 D29 3.09633 0.00000 0.00000 0.00011 0.00011 3.09644 D30 -0.00506 0.00000 0.00000 0.00016 0.00016 -0.00490 D31 0.09004 -0.00000 0.00000 -0.00016 -0.00016 0.08988 D32 -3.08799 -0.00000 0.00000 -0.00009 -0.00009 -3.08808 D33 -3.09252 -0.00000 0.00000 -0.00020 -0.00020 -3.09273 D34 0.01263 -0.00000 0.00000 -0.00013 -0.00013 0.01250 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001119 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-2.153354D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4639 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4666 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5988 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1129 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3652 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0832 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4063 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0825 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4133 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0848 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3663 -DE/DX = 0.0 ! ! R12 R(5,8) 1.8878 -DE/DX = 0.0 ! ! R13 R(6,7) 1.083 -DE/DX = 0.0 ! ! R14 R(12,13) 1.2035 -DE/DX = -0.0001 ! ! R15 R(12,14) 1.2038 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 118.3423 -DE/DX = 0.0 ! ! A2 A(2,1,12) 113.2559 -DE/DX = 0.0 ! ! A3 A(2,1,15) 105.0507 -DE/DX = 0.0 ! ! A4 A(6,1,12) 113.2307 -DE/DX = 0.0 ! ! A5 A(6,1,15) 105.3153 -DE/DX = 0.0 ! ! A6 A(12,1,15) 98.9066 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4653 -DE/DX = 0.0 ! ! A8 A(1,2,11) 118.1712 -DE/DX = 0.0 ! ! A9 A(3,2,11) 122.3319 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.7916 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.753 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.4149 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.7403 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.8287 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.4066 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2059 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.455 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.2979 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.773 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.0166 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.1788 -DE/DX = 0.0 ! ! A22 A(1,12,13) 115.2969 -DE/DX = 0.0 ! ! A23 A(1,12,14) 115.0595 -DE/DX = 0.0 ! ! A24 A(13,12,14) 129.6061 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 9.319 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -172.6801 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 145.3403 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -36.6588 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -107.798 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) 70.203 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -9.3678 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 172.6338 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -145.3995 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 36.6021 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 107.6086 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -70.3898 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) -158.5819 -DE/DX = 0.0 ! ! D14 D(2,1,12,14) 23.4288 -DE/DX = 0.0 ! ! D15 D(6,1,12,13) -20.2698 -DE/DX = 0.0 ! ! D16 D(6,1,12,14) 161.7409 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) 90.7204 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) -87.2688 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -5.12 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 177.211 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 176.9656 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -0.7034 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.757 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -177.4143 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 178.4574 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) 0.2861 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.772 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -178.4683 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) 177.4066 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) -0.2897 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 5.1589 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -176.9288 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -177.1886 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) 0.7236 -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 0.215598D+01 0.547996D+01 0.182792D+02 x -0.539781D+00 -0.137199D+01 -0.457645D+01 y 0.986602D+00 0.250769D+01 0.836476D+01 z 0.183943D+01 0.467537D+01 0.155954D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.107910D+03 0.159907D+02 0.177920D+02 aniso 0.798577D+02 0.118337D+02 0.131668D+02 xx 0.146515D+03 0.217113D+02 0.241571D+02 yx 0.195626D+02 0.289888D+01 0.322544D+01 yy 0.657932D+02 0.974955D+01 0.108478D+02 zx -0.455867D+01 -0.675526D+00 -0.751624D+00 zy 0.916607D+01 0.135827D+01 0.151128D+01 zz 0.111423D+03 0.165111D+02 0.183711D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.29524140 -0.37969954 -0.02967112 6 0.93873478 -1.63568507 2.34958680 6 3.40629475 -1.75920266 3.09251030 6 5.31785332 -0.86529876 1.47723175 6 4.80395483 0.20405234 -0.91560069 6 2.35769963 0.35994954 -1.72678606 1 1.86749723 1.07698000 -3.57993529 35 7.51173106 1.27362393 -2.97715142 1 7.27365325 -1.05088773 2.06278266 1 3.91824786 -2.60320043 4.88417760 1 -0.58705646 -2.38327035 3.49123447 7 -2.02805374 -1.66830523 -1.46857144 8 -2.15091995 -1.23593670 -3.69804969 8 -3.43506581 -2.86921244 -0.14450667 1 -0.63112133 1.42150329 0.53672889 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.215598D+01 0.547996D+01 0.182792D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.215598D+01 0.547996D+01 0.182792D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.107910D+03 0.159907D+02 0.177920D+02 aniso 0.798577D+02 0.118337D+02 0.131668D+02 xx 0.144422D+03 0.214012D+02 0.238120D+02 yx 0.201551D+02 0.298668D+01 0.332312D+01 yy 0.706193D+02 0.104647D+02 0.116436D+02 zx -0.337157D+01 -0.499615D+00 -0.555897D+00 zy -0.186007D+02 -0.275634D+01 -0.306684D+01 zz 0.108689D+03 0.161061D+02 0.179205D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\C6H5Br1N1O2(1+)\BESSELM AN\15-Mar-2022\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-311+G(2d,p) Freq\\C6H5O2NBr(+1) meta-nitro arenium from bromobenz ene\\1,1\C,0.1424594942,-0.175749676,0.1176667051\C,0.115152902,-0.168 077791,1.5812582481\C,1.2742939965,0.0345771794,2.2735046486\C,2.49488 00678,0.1255441399,1.5810274249\C,2.5841383252,0.031222279,0.173671769 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was punched. WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 1 hours 55 minutes 54.0 seconds. Elapsed time: 0 days 0 hours 9 minutes 40.5 seconds. File lengths (MBytes): RWF= 174 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 15 06:28:44 2022.