Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/163643/Gau-439112.inp" -scrdir="/scratch/webmo-1704971/163643/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 439113. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Sep-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- C8H8ONBr meta-bromoacetanilide 1 Cs ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 8 A10 9 D9 0 Br 6 B12 7 A11 8 D10 0 H 5 B13 4 A12 9 D11 0 H 3 B14 4 A13 5 D12 0 O 2 B15 3 A14 4 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.51878 B2 1.37927 B3 1.4078 B4 1.39845 B5 1.3878 B6 1.38638 B7 1.39172 B8 1.40025 B9 1.08468 B10 1.08325 B11 1.08081 B12 1.91886 B13 1.07717 B14 1.00872 B15 1.21557 B16 1.11666 B17 1.13323 B18 1.12947 A1 113.6862 A2 129.49652 A3 123.02373 A4 118.51042 A5 122.68229 A6 118.07342 A7 119.6334 A8 119.80833 A9 119.64768 A10 121.04763 A11 118.92892 A12 120.01269 A13 114.70451 A14 123.75105 A15 107.75086 A16 109.04451 A17 111.7067 D1 178.09069 D2 1.70898 D3 179.5351 D4 0.23088 D5 -0.22767 D6 -0.22516 D7 179.93141 D8 -179.93042 D9 -179.93353 D10 179.77383 D11 -179.92744 D12 -179.20151 D13 -1.16489 D14 165.23078 D15 -76.23132 D16 43.69405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5188 estimate D2E/DX2 ! ! R2 R(1,17) 1.1167 estimate D2E/DX2 ! ! R3 R(1,18) 1.1332 estimate D2E/DX2 ! ! R4 R(1,19) 1.1295 estimate D2E/DX2 ! ! R5 R(2,3) 1.3793 estimate D2E/DX2 ! ! R6 R(2,16) 1.2156 estimate D2E/DX2 ! ! R7 R(3,4) 1.4078 estimate D2E/DX2 ! ! R8 R(3,15) 1.0087 estimate D2E/DX2 ! ! R9 R(4,5) 1.3985 estimate D2E/DX2 ! ! R10 R(4,9) 1.4003 estimate D2E/DX2 ! ! R11 R(5,6) 1.3878 estimate D2E/DX2 ! ! R12 R(5,14) 1.0772 estimate D2E/DX2 ! ! R13 R(6,7) 1.3864 estimate D2E/DX2 ! ! R14 R(6,13) 1.9189 estimate D2E/DX2 ! ! R15 R(7,8) 1.3917 estimate D2E/DX2 ! ! R16 R(7,12) 1.0808 estimate D2E/DX2 ! ! R17 R(8,9) 1.3855 estimate D2E/DX2 ! ! R18 R(8,11) 1.0832 estimate D2E/DX2 ! ! R19 R(9,10) 1.0847 estimate D2E/DX2 ! ! A1 A(2,1,17) 107.7509 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.0445 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.7067 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.3057 estimate D2E/DX2 ! ! A5 A(17,1,19) 110.4909 estimate D2E/DX2 ! ! A6 A(18,1,19) 108.5083 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.6862 estimate D2E/DX2 ! ! A8 A(1,2,16) 122.5584 estimate D2E/DX2 ! ! A9 A(3,2,16) 123.751 estimate D2E/DX2 ! ! A10 A(2,3,4) 129.4965 estimate D2E/DX2 ! ! A11 A(2,3,15) 115.7933 estimate D2E/DX2 ! ! A12 A(4,3,15) 114.7045 estimate D2E/DX2 ! ! A13 A(3,4,5) 123.0237 estimate D2E/DX2 ! ! A14 A(3,4,9) 117.3425 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.6334 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.5104 estimate D2E/DX2 ! ! A17 A(4,5,14) 120.0127 estimate D2E/DX2 ! ! A18 A(6,5,14) 121.4762 estimate D2E/DX2 ! ! A19 A(5,6,7) 122.6823 estimate D2E/DX2 ! ! A20 A(5,6,13) 118.3888 estimate D2E/DX2 ! ! A21 A(7,6,13) 118.9289 estimate D2E/DX2 ! ! A22 A(6,7,8) 118.0734 estimate D2E/DX2 ! ! A23 A(6,7,12) 120.8788 estimate D2E/DX2 ! ! A24 A(8,7,12) 121.0476 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.7734 estimate D2E/DX2 ! ! A26 A(7,8,11) 119.5783 estimate D2E/DX2 ! ! A27 A(9,8,11) 119.6477 estimate D2E/DX2 ! ! A28 A(4,9,8) 120.3263 estimate D2E/DX2 ! ! A29 A(4,9,10) 119.8083 estimate D2E/DX2 ! ! A30 A(8,9,10) 119.8647 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 165.2308 estimate D2E/DX2 ! ! D2 D(17,1,2,16) -15.5036 estimate D2E/DX2 ! ! D3 D(18,1,2,3) -76.2313 estimate D2E/DX2 ! ! D4 D(18,1,2,16) 103.0343 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 43.694 estimate D2E/DX2 ! ! D6 D(19,1,2,16) -137.0403 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 178.0907 estimate D2E/DX2 ! ! D8 D(1,2,3,15) -0.9906 estimate D2E/DX2 ! ! D9 D(16,2,3,4) -1.1649 estimate D2E/DX2 ! ! D10 D(16,2,3,15) 179.7538 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 1.709 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -178.5256 estimate D2E/DX2 ! ! D13 D(15,3,4,5) -179.2015 estimate D2E/DX2 ! ! D14 D(15,3,4,9) 0.5639 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 179.5351 estimate D2E/DX2 ! ! D16 D(3,4,5,14) -0.1672 estimate D2E/DX2 ! ! D17 D(9,4,5,6) -0.2252 estimate D2E/DX2 ! ! D18 D(9,4,5,14) -179.9274 estimate D2E/DX2 ! ! D19 D(3,4,9,8) -179.5447 estimate D2E/DX2 ! ! D20 D(3,4,9,10) 0.1577 estimate D2E/DX2 ! ! D21 D(5,4,9,8) 0.229 estimate D2E/DX2 ! ! D22 D(5,4,9,10) 179.9314 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.2309 estimate D2E/DX2 ! ! D24 D(4,5,6,13) -179.7706 estimate D2E/DX2 ! ! D25 D(14,5,6,7) 179.9286 estimate D2E/DX2 ! ! D26 D(14,5,6,13) -0.0729 estimate D2E/DX2 ! ! D27 D(5,6,7,8) -0.2277 estimate D2E/DX2 ! ! D28 D(5,6,7,12) 179.9284 estimate D2E/DX2 ! ! D29 D(13,6,7,8) 179.7738 estimate D2E/DX2 ! ! D30 D(13,6,7,12) -0.0701 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 0.2228 estimate D2E/DX2 ! ! D32 D(6,7,8,11) 179.9241 estimate D2E/DX2 ! ! D33 D(12,7,8,9) -179.9335 estimate D2E/DX2 ! ! D34 D(12,7,8,11) -0.2323 estimate D2E/DX2 ! ! D35 D(7,8,9,4) -0.2294 estimate D2E/DX2 ! ! D36 D(7,8,9,10) -179.9316 estimate D2E/DX2 ! ! D37 D(11,8,9,4) -179.9304 estimate D2E/DX2 ! ! D38 D(11,8,9,10) 0.3674 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.518782 3 7 0 1.263077 0.000000 2.072871 4 6 0 1.646879 0.036195 3.426862 5 6 0 0.726689 0.045676 4.479874 6 6 0 1.209044 0.072295 5.780881 7 6 0 2.563273 0.094510 6.076901 8 6 0 3.465542 0.084765 5.017326 9 6 0 3.018831 0.058366 3.706082 10 1 0 3.735058 0.049959 2.891544 11 1 0 4.529369 0.102895 5.220729 12 1 0 2.906833 0.116160 7.101419 13 35 0 -0.056568 0.078475 7.223179 14 1 0 -0.330092 0.027560 4.272094 15 1 0 2.029828 -0.015702 1.417608 16 8 0 -1.024449 0.013131 2.172950 17 1 0 -1.028362 -0.271114 -0.340446 18 1 0 0.254949 1.040423 -0.369776 19 1 0 0.758741 -0.724918 -0.417740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518782 0.000000 3 N 2.427377 1.379267 0.000000 4 C 3.802224 2.520772 1.407802 0.000000 5 C 4.538660 3.049300 2.466467 1.398455 0.000000 6 C 5.906403 4.430858 3.709108 2.394662 1.387802 7 C 6.596061 5.230272 4.210902 2.804618 2.434321 8 C 6.098420 4.925137 3.678023 2.416499 2.791362 9 C 4.780355 3.728408 2.398637 1.400252 2.419262 10 H 4.723789 3.979652 2.604498 2.155746 3.401925 11 H 6.912437 5.850657 4.537429 3.395756 3.874599 12 H 7.674199 6.295158 5.291666 3.885389 3.410352 13 Br 7.223827 5.705217 5.317264 4.161195 2.853119 14 H 4.284916 2.773165 2.715792 2.150094 1.077166 15 H 2.475896 2.032408 1.008724 2.046080 3.328575 16 O 2.402369 1.215567 2.289751 2.951071 2.896453 17 H 1.116662 2.141906 3.338906 4.630763 5.139654 18 H 1.133232 2.171205 2.839952 4.166582 4.973044 19 H 1.129469 2.202570 2.642538 4.018588 4.957970 6 7 8 9 10 6 C 0.000000 7 C 1.386382 0.000000 8 C 2.382216 1.391720 0.000000 9 C 2.753236 2.414460 1.385498 0.000000 10 H 3.837904 3.394342 2.143081 1.084677 0.000000 11 H 3.367382 2.144443 1.083250 2.139594 2.461470 12 H 2.151333 1.080806 2.157913 3.397675 4.291082 13 Br 1.918863 2.859681 4.155850 4.672093 5.756761 14 H 2.155778 3.410772 3.868524 3.396557 4.293234 15 H 4.440673 4.691025 3.876769 2.494139 2.254908 16 O 4.243719 5.302754 5.315602 4.324425 4.813589 17 H 6.526451 7.363142 7.001967 5.732601 5.765329 18 H 6.299059 6.912507 6.343663 5.021564 4.871179 19 H 6.265878 6.790299 6.125545 4.767332 4.517772 11 12 13 14 15 11 H 0.000000 12 H 2.483907 0.000000 13 Br 5.004120 2.966141 0.000000 14 H 4.951762 4.300072 2.964172 0.000000 15 H 4.552527 5.752586 6.169812 3.703941 0.000000 16 O 6.335764 6.305189 5.142556 2.211050 3.146423 17 H 7.871145 8.427165 7.633808 4.674646 3.536737 18 H 7.099534 7.981574 7.659984 4.786974 2.731362 19 H 6.833392 7.865079 7.726178 4.873020 2.342467 16 17 18 19 16 O 0.000000 17 H 2.529421 0.000000 18 H 3.026160 1.835177 0.000000 19 H 3.230504 1.845440 1.836446 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.578156 -0.784216 0.011943 2 6 0 -3.059553 -0.797421 -0.007280 3 7 0 -2.494668 0.460756 -0.023852 4 6 0 -1.137076 0.833031 -0.007703 5 6 0 -0.091981 -0.096184 -0.004585 6 6 0 1.213359 0.375027 0.001914 7 6 0 1.521272 1.726759 0.010130 8 6 0 0.469456 2.638109 0.006969 9 6 0 -0.845809 2.202630 0.000550 10 1 0 -1.654200 2.925829 -0.002968 11 1 0 0.682214 3.700233 0.014471 12 1 0 2.548899 2.061551 0.016211 13 35 0 2.644683 -0.902995 -0.000584 14 1 0 -0.309054 -1.151223 -0.012073 15 1 0 -3.143461 1.233037 -0.037061 16 8 0 -2.414105 -1.827392 0.005324 17 1 0 -4.930854 -1.811572 -0.247050 18 1 0 -4.932461 -0.518308 1.055004 19 1 0 -4.998545 -0.027299 -0.713351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4183687 0.4018587 0.3138044 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 803.5501979548 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 371 RedAO= T EigKep= 1.18D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.93786153 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.81596 -62.47018 -56.29003 -56.28613 -56.28601 Alpha occ. eigenvalues -- -19.10830 -14.37144 -10.29501 -10.24158 -10.23738 Alpha occ. eigenvalues -- -10.20124 -10.19417 -10.19219 -10.18777 -10.18586 Alpha occ. eigenvalues -- -8.68862 -6.51970 -6.50721 -6.50684 -2.63008 Alpha occ. eigenvalues -- -2.62643 -2.62622 -2.61623 -2.61621 -1.06206 Alpha occ. eigenvalues -- -0.96382 -0.88116 -0.81225 -0.78039 -0.74582 Alpha occ. eigenvalues -- -0.73271 -0.65300 -0.62506 -0.59105 -0.54492 Alpha occ. eigenvalues -- -0.51317 -0.49952 -0.47169 -0.47083 -0.44983 Alpha occ. eigenvalues -- -0.43356 -0.42654 -0.41716 -0.41653 -0.38757 Alpha occ. eigenvalues -- -0.38344 -0.36486 -0.34107 -0.30840 -0.29102 Alpha occ. eigenvalues -- -0.27493 -0.25836 -0.24068 Alpha virt. eigenvalues -- -0.03807 -0.03187 -0.01958 -0.01522 0.00600 Alpha virt. eigenvalues -- 0.01129 0.01466 0.02823 0.03633 0.03897 Alpha virt. eigenvalues -- 0.04331 0.05258 0.05472 0.05798 0.07011 Alpha virt. eigenvalues -- 0.07327 0.08401 0.08680 0.08762 0.09750 Alpha virt. eigenvalues -- 0.10108 0.10586 0.11628 0.12432 0.12999 Alpha virt. eigenvalues -- 0.13466 0.13800 0.13981 0.14436 0.14620 Alpha virt. eigenvalues -- 0.15806 0.16395 0.17501 0.17931 0.18309 Alpha virt. eigenvalues -- 0.18993 0.19302 0.19738 0.19946 0.20206 Alpha virt. eigenvalues -- 0.20465 0.21515 0.22194 0.22578 0.23552 Alpha virt. eigenvalues -- 0.24078 0.24544 0.25430 0.25767 0.26500 Alpha virt. eigenvalues -- 0.26864 0.27902 0.28282 0.28532 0.28877 Alpha virt. eigenvalues -- 0.30336 0.30599 0.31789 0.33829 0.34511 Alpha virt. eigenvalues -- 0.34733 0.35794 0.36457 0.36734 0.37183 Alpha virt. eigenvalues -- 0.40404 0.41717 0.42035 0.43439 0.44088 Alpha virt. eigenvalues -- 0.45522 0.45963 0.47581 0.48335 0.48784 Alpha virt. eigenvalues -- 0.50473 0.50676 0.51651 0.52010 0.52809 Alpha virt. eigenvalues -- 0.53859 0.54979 0.55462 0.56349 0.57595 Alpha virt. eigenvalues -- 0.58652 0.59420 0.60092 0.60697 0.60983 Alpha virt. eigenvalues -- 0.62400 0.63114 0.63970 0.64956 0.65086 Alpha virt. eigenvalues -- 0.65751 0.67602 0.68063 0.68744 0.70225 Alpha virt. eigenvalues -- 0.70491 0.71072 0.73309 0.75179 0.75235 Alpha virt. eigenvalues -- 0.77005 0.78412 0.78715 0.78722 0.79264 Alpha virt. eigenvalues -- 0.79979 0.80988 0.81689 0.83959 0.84697 Alpha virt. eigenvalues -- 0.84898 0.85242 0.87311 0.89672 0.91669 Alpha virt. eigenvalues -- 0.92840 0.94328 0.96043 0.97651 0.99717 Alpha virt. eigenvalues -- 1.02737 1.03994 1.07081 1.07737 1.08942 Alpha virt. eigenvalues -- 1.11231 1.12575 1.12817 1.13719 1.14416 Alpha virt. eigenvalues -- 1.14755 1.20522 1.20645 1.21103 1.22988 Alpha virt. eigenvalues -- 1.24165 1.27501 1.28313 1.28416 1.29938 Alpha virt. eigenvalues -- 1.31215 1.31810 1.34086 1.34782 1.35152 Alpha virt. eigenvalues -- 1.37024 1.40670 1.43341 1.44443 1.46716 Alpha virt. eigenvalues -- 1.50471 1.51440 1.52318 1.54170 1.56087 Alpha virt. eigenvalues -- 1.59493 1.60581 1.60874 1.64615 1.68168 Alpha virt. eigenvalues -- 1.72342 1.72900 1.73899 1.77185 1.78511 Alpha virt. eigenvalues -- 1.82532 1.82909 1.85197 1.85695 1.88603 Alpha virt. eigenvalues -- 1.89810 1.92514 1.93750 1.94833 1.95090 Alpha virt. eigenvalues -- 1.97472 2.02206 2.02479 2.04820 2.08614 Alpha virt. eigenvalues -- 2.14237 2.14859 2.16148 2.19337 2.20902 Alpha virt. eigenvalues -- 2.23840 2.26520 2.27002 2.28413 2.33065 Alpha virt. eigenvalues -- 2.34286 2.38886 2.47207 2.48567 2.53536 Alpha virt. eigenvalues -- 2.57283 2.61847 2.62157 2.63551 2.66052 Alpha virt. eigenvalues -- 2.69791 2.72008 2.73376 2.76900 2.77806 Alpha virt. eigenvalues -- 2.79897 2.80442 2.81668 2.83355 2.83666 Alpha virt. eigenvalues -- 2.84759 2.87267 2.90181 2.98317 3.00720 Alpha virt. eigenvalues -- 3.04617 3.08375 3.10523 3.13609 3.14634 Alpha virt. eigenvalues -- 3.15411 3.19387 3.20352 3.23318 3.26494 Alpha virt. eigenvalues -- 3.26671 3.28377 3.28813 3.32974 3.34175 Alpha virt. eigenvalues -- 3.35134 3.37437 3.39038 3.41010 3.41566 Alpha virt. eigenvalues -- 3.43069 3.45326 3.46480 3.47813 3.50227 Alpha virt. eigenvalues -- 3.52443 3.54785 3.56379 3.57872 3.58793 Alpha virt. eigenvalues -- 3.59085 3.59555 3.61034 3.62596 3.64414 Alpha virt. eigenvalues -- 3.74028 3.74632 3.76304 3.77835 3.78923 Alpha virt. eigenvalues -- 3.84229 3.86398 3.89292 3.90844 3.91987 Alpha virt. eigenvalues -- 3.93302 3.95074 3.97359 4.08809 4.10664 Alpha virt. eigenvalues -- 4.15271 4.20235 4.31610 4.34964 4.46579 Alpha virt. eigenvalues -- 4.59561 4.74050 4.78204 4.95440 5.03895 Alpha virt. eigenvalues -- 5.05072 5.08237 5.12623 5.27086 5.33743 Alpha virt. eigenvalues -- 5.42688 5.55579 5.71858 6.12003 6.19936 Alpha virt. eigenvalues -- 6.24946 6.26754 6.41919 6.42734 6.82546 Alpha virt. eigenvalues -- 6.91177 6.99410 7.06570 7.23941 7.30136 Alpha virt. eigenvalues -- 7.56852 7.69680 7.87882 23.63834 23.90363 Alpha virt. eigenvalues -- 23.99133 24.00686 24.05134 24.08566 24.11361 Alpha virt. eigenvalues -- 24.15994 35.69341 48.12463 50.03535 289.77642 Alpha virt. eigenvalues -- 289.90629 290.106811020.96517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.074873 -0.332366 -0.097422 -0.174559 0.048645 -0.092962 2 C -0.332366 5.080925 0.409162 -0.077004 0.116142 -0.164750 3 N -0.097422 0.409162 6.722688 -0.087207 0.077848 0.048389 4 C -0.174559 -0.077004 -0.087207 8.245692 -1.026786 -0.448454 5 C 0.048645 0.116142 0.077848 -1.026786 11.526848 -3.611876 6 C -0.092962 -0.164750 0.048389 -0.448454 -3.611876 11.269948 7 C 0.010387 0.031211 0.011288 -0.537532 0.090711 -0.095577 8 C -0.012504 -0.000851 0.058018 0.009002 -0.781664 0.690661 9 C 0.051536 -0.063180 -0.140838 0.044807 -1.382640 -1.692767 10 H -0.002362 0.007323 -0.004527 -0.016028 0.016368 0.016620 11 H 0.000125 0.000489 -0.000527 0.025502 0.022349 0.006499 12 H 0.000058 0.000201 0.000148 -0.003425 -0.016667 -0.094795 13 Br 0.000734 -0.003444 -0.000638 0.004837 0.053807 -0.018866 14 H 0.004354 0.001116 -0.005643 -0.052952 0.488550 -0.095269 15 H 0.034294 -0.047968 0.361392 -0.105621 0.036428 -0.000060 16 O 0.007122 0.435623 0.013549 -0.477355 0.347725 0.076693 17 H 0.440643 -0.062162 0.000771 -0.002019 -0.001959 0.000186 18 H 0.362681 -0.005244 0.003255 -0.003938 0.004513 0.000984 19 H 0.372485 -0.036112 0.007685 0.018529 0.006355 0.001480 7 8 9 10 11 12 1 C 0.010387 -0.012504 0.051536 -0.002362 0.000125 0.000058 2 C 0.031211 -0.000851 -0.063180 0.007323 0.000489 0.000201 3 N 0.011288 0.058018 -0.140838 -0.004527 -0.000527 0.000148 4 C -0.537532 0.009002 0.044807 -0.016028 0.025502 -0.003425 5 C 0.090711 -0.781664 -1.382640 0.016368 0.022349 -0.016667 6 C -0.095577 0.690661 -1.692767 0.016620 0.006499 -0.094795 7 C 6.481493 0.135311 -0.130610 -0.007351 -0.043158 0.473651 8 C 0.135311 5.481020 0.114529 -0.025514 0.401102 -0.059385 9 C -0.130610 0.114529 9.550196 0.340095 -0.074551 0.037918 10 H -0.007351 -0.025514 0.340095 0.597761 -0.006704 -0.000404 11 H -0.043158 0.401102 -0.074551 -0.006704 0.584862 -0.005505 12 H 0.473651 -0.059385 0.037918 -0.000404 -0.005505 0.557812 13 Br 0.063463 0.040482 -0.008729 -0.000007 -0.000436 -0.004647 14 H -0.000082 -0.011962 0.017306 -0.000356 0.000061 0.000117 15 H 0.005788 0.003516 0.004456 0.012570 -0.000049 -0.000015 16 O 0.007589 0.002549 -0.091349 0.000027 -0.000008 0.000000 17 H -0.000001 0.000083 0.001479 0.000001 0.000000 -0.000000 18 H 0.000045 -0.000588 -0.002516 0.000010 -0.000000 0.000000 19 H -0.000239 -0.000996 -0.013939 0.000022 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000734 0.004354 0.034294 0.007122 0.440643 0.362681 2 C -0.003444 0.001116 -0.047968 0.435623 -0.062162 -0.005244 3 N -0.000638 -0.005643 0.361392 0.013549 0.000771 0.003255 4 C 0.004837 -0.052952 -0.105621 -0.477355 -0.002019 -0.003938 5 C 0.053807 0.488550 0.036428 0.347725 -0.001959 0.004513 6 C -0.018866 -0.095269 -0.000060 0.076693 0.000186 0.000984 7 C 0.063463 -0.000082 0.005788 0.007589 -0.000001 0.000045 8 C 0.040482 -0.011962 0.003516 0.002549 0.000083 -0.000588 9 C -0.008729 0.017306 0.004456 -0.091349 0.001479 -0.002516 10 H -0.000007 -0.000356 0.012570 0.000027 0.000001 0.000010 11 H -0.000436 0.000061 -0.000049 -0.000008 0.000000 -0.000000 12 H -0.004647 0.000117 -0.000015 0.000000 -0.000000 0.000000 13 Br 34.930931 -0.008384 -0.000022 0.002091 -0.000003 -0.000008 14 H -0.008384 0.480784 -0.000476 -0.003597 0.000030 0.000004 15 H -0.000022 -0.000476 0.463177 0.006840 -0.000431 -0.000346 16 O 0.002091 -0.003597 0.006840 8.137960 0.004125 -0.000557 17 H -0.000003 0.000030 -0.000431 0.004125 0.501247 -0.020168 18 H -0.000008 0.000004 -0.000346 -0.000557 -0.020168 0.540358 19 H -0.000018 0.000014 0.001536 0.002607 -0.022540 -0.030716 19 1 C 0.372485 2 C -0.036112 3 N 0.007685 4 C 0.018529 5 C 0.006355 6 C 0.001480 7 C -0.000239 8 C -0.000996 9 C -0.013939 10 H 0.000022 11 H -0.000000 12 H 0.000000 13 Br -0.000018 14 H 0.000014 15 H 0.001536 16 O 0.002607 17 H -0.022540 18 H -0.030716 19 H 0.563811 Mulliken charges: 1 1 C -0.695763 2 C 0.710886 3 N -0.377392 4 C 0.664515 5 C -0.014695 6 C 0.203915 7 C -0.496387 8 C -0.042809 9 C -0.561203 10 H 0.072455 11 H 0.089949 12 H 0.114941 13 Br -0.051142 14 H 0.186385 15 H 0.224991 16 O -0.471632 17 H 0.160718 18 H 0.152233 19 H 0.130036 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.252776 2 C 0.710886 3 N -0.152401 4 C 0.664515 5 C 0.171690 6 C 0.203915 7 C -0.381446 8 C 0.047140 9 C -0.488748 13 Br -0.051142 16 O -0.471632 Electronic spatial extent (au): = 3159.1641 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3893 Y= 4.0442 Z= -0.0008 Tot= 5.2766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.6919 YY= -76.1625 ZZ= -80.3767 XY= -5.2238 XZ= 0.0070 YZ= 0.0415 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.3851 YY= -3.0855 ZZ= -7.2996 XY= -5.2238 XZ= 0.0070 YZ= 0.0415 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2216 YYY= -4.1237 ZZZ= 0.5785 XYY= 33.6188 XXY= 4.6757 XXZ= 0.1632 XZZ= 19.6841 YZZ= -16.9817 YYZ= -0.6624 XYZ= 0.1340 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2482.2061 YYYY= -912.7228 ZZZZ= -99.5135 XXXY= -81.0577 XXXZ= -0.2687 YYYX= -96.9840 YYYZ= 1.9066 ZZZX= -3.2854 ZZZY= -0.4835 XXYY= -595.0287 XXZZ= -481.7981 YYZZ= -192.2998 XXYZ= -0.1488 YYXZ= 3.6581 ZZXY= -21.1047 N-N= 8.035501979548D+02 E-N=-8.784528847275D+03 KE= 3.009196956573D+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 0.002421233 0.003124351 -0.015379733 2 6 0.000725813 -0.000662182 0.000304457 3 7 0.000259066 0.000123362 0.000179288 4 6 0.000120142 0.000078812 -0.000357620 5 6 0.000153390 -0.000358438 0.000493313 6 6 -0.000044469 0.000286932 -0.000373387 7 6 -0.000046435 -0.000302277 -0.000169298 8 6 -0.000099330 0.000574785 0.000000661 9 6 -0.000194557 -0.000462226 0.000268711 10 1 0.000029365 0.000098743 -0.000053435 11 1 -0.000020622 -0.000119392 -0.000002177 12 1 0.000023134 -0.000006186 -0.000000152 13 35 -0.000008184 0.000053634 0.000039786 14 1 -0.000028978 0.000066361 -0.000018674 15 1 -0.000217597 0.000045914 0.000199245 16 8 0.000162137 0.000244131 -0.000552168 17 1 0.017718544 0.004491354 0.003419403 18 1 -0.005589037 -0.021485653 0.005626553 19 1 -0.015363616 0.014207977 0.006375226 ------------------------------------------------------------------- Cartesian Forces: Max 0.021485653 RMS 0.005305237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022819594 RMS 0.003963956 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00517 0.01107 0.01589 0.01779 0.01949 Eigenvalues --- 0.01966 0.02116 0.02172 0.02187 0.02221 Eigenvalues --- 0.02228 0.02243 0.02254 0.02260 0.07182 Eigenvalues --- 0.07586 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17360 Eigenvalues --- 0.22000 0.22000 0.23483 0.23509 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.30259 0.30484 Eigenvalues --- 0.30623 0.31905 0.35435 0.35605 0.35897 Eigenvalues --- 0.36339 0.42355 0.42836 0.44352 0.46187 Eigenvalues --- 0.46219 0.46656 0.47681 0.47952 0.49237 Eigenvalues --- 0.97375 RFO step: Lambda=-4.47112367D-03 EMin= 5.17498295D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01499170 RMS(Int)= 0.00015845 Iteration 2 RMS(Cart)= 0.00022365 RMS(Int)= 0.00002389 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87008 -0.00004 0.00000 -0.00013 -0.00013 2.86995 R2 2.11019 -0.01845 0.00000 -0.05703 -0.05703 2.05316 R3 2.14150 -0.02282 0.00000 -0.07432 -0.07432 2.06718 R4 2.13439 -0.02180 0.00000 -0.07016 -0.07016 2.06423 R5 2.60644 0.00001 0.00000 0.00003 0.00003 2.60647 R6 2.29709 -0.00043 0.00000 -0.00044 -0.00044 2.29665 R7 2.66036 -0.00020 0.00000 -0.00045 -0.00045 2.65991 R8 1.90621 -0.00030 0.00000 -0.00063 -0.00063 1.90558 R9 2.64270 0.00012 0.00000 0.00027 0.00027 2.64296 R10 2.64609 -0.00018 0.00000 -0.00038 -0.00038 2.64571 R11 2.62257 -0.00038 0.00000 -0.00080 -0.00080 2.62177 R12 2.03555 0.00003 0.00000 0.00008 0.00008 2.03563 R13 2.61988 -0.00011 0.00000 -0.00025 -0.00025 2.61963 R14 3.62613 0.00004 0.00000 0.00020 0.00020 3.62632 R15 2.62997 -0.00018 0.00000 -0.00038 -0.00038 2.62959 R16 2.04243 0.00001 0.00000 0.00002 0.00002 2.04245 R17 2.61821 -0.00015 0.00000 -0.00031 -0.00031 2.61791 R18 2.04705 -0.00002 0.00000 -0.00006 -0.00006 2.04698 R19 2.04974 0.00006 0.00000 0.00016 0.00016 2.04991 A1 1.88061 0.00255 0.00000 0.01497 0.01488 1.89549 A2 1.90319 0.00214 0.00000 0.01352 0.01342 1.91661 A3 1.94965 0.00175 0.00000 0.01065 0.01057 1.96022 A4 1.90774 -0.00220 0.00000 -0.01341 -0.01352 1.89423 A5 1.92843 -0.00242 0.00000 -0.01567 -0.01574 1.91269 A6 1.89383 -0.00183 0.00000 -0.01011 -0.01019 1.88363 A7 1.98420 0.00089 0.00000 0.00344 0.00343 1.98762 A8 2.13905 -0.00088 0.00000 -0.00350 -0.00352 2.13553 A9 2.15986 -0.00001 0.00000 -0.00008 -0.00010 2.15976 A10 2.26014 -0.00021 0.00000 -0.00095 -0.00095 2.25919 A11 2.02097 0.00012 0.00000 0.00053 0.00053 2.02150 A12 2.00197 0.00010 0.00000 0.00040 0.00040 2.00237 A13 2.14717 -0.00002 0.00000 -0.00009 -0.00010 2.14707 A14 2.04801 0.00011 0.00000 0.00041 0.00041 2.04843 A15 2.08800 -0.00009 0.00000 -0.00031 -0.00031 2.08769 A16 2.06840 0.00004 0.00000 0.00018 0.00017 2.06857 A17 2.09462 -0.00003 0.00000 -0.00015 -0.00015 2.09446 A18 2.12016 -0.00001 0.00000 -0.00000 -0.00001 2.12015 A19 2.14121 0.00000 0.00000 -0.00003 -0.00003 2.14118 A20 2.06627 0.00004 0.00000 0.00017 0.00017 2.06644 A21 2.07570 -0.00004 0.00000 -0.00014 -0.00014 2.07557 A22 2.06077 0.00003 0.00000 0.00009 0.00009 2.06086 A23 2.10973 0.00001 0.00000 0.00009 0.00009 2.10983 A24 2.11268 -0.00004 0.00000 -0.00018 -0.00018 2.11250 A25 2.10789 -0.00001 0.00000 -0.00008 -0.00008 2.10781 A26 2.08703 0.00001 0.00000 0.00005 0.00005 2.08708 A27 2.08825 0.00001 0.00000 0.00005 0.00004 2.08829 A28 2.10009 0.00003 0.00000 0.00018 0.00017 2.10026 A29 2.09105 -0.00003 0.00000 -0.00015 -0.00015 2.09090 A30 2.09203 -0.00000 0.00000 -0.00001 -0.00001 2.09202 D1 2.88382 -0.00004 0.00000 -0.00081 -0.00084 2.88299 D2 -0.27059 -0.00021 0.00000 -0.01190 -0.01191 -0.28250 D3 -1.33049 -0.00004 0.00000 -0.00086 -0.00086 -1.33135 D4 1.79829 -0.00021 0.00000 -0.01195 -0.01193 1.78635 D5 0.76260 0.00018 0.00000 0.00212 0.00213 0.76473 D6 -2.39180 0.00001 0.00000 -0.00896 -0.00895 -2.40075 D7 3.10827 -0.00017 0.00000 -0.00914 -0.00915 3.09912 D8 -0.01729 -0.00012 0.00000 -0.00686 -0.00687 -0.02416 D9 -0.02033 0.00001 0.00000 0.00212 0.00213 -0.01820 D10 3.13730 0.00006 0.00000 0.00441 0.00441 -3.14148 D11 0.02983 -0.00005 0.00000 -0.00226 -0.00226 0.02757 D12 -3.11586 0.00001 0.00000 0.00030 0.00030 -3.11556 D13 -3.12766 -0.00010 0.00000 -0.00452 -0.00452 -3.13218 D14 0.00984 -0.00004 0.00000 -0.00196 -0.00196 0.00788 D15 3.13348 0.00015 0.00000 0.00601 0.00601 3.13949 D16 -0.00292 0.00002 0.00000 0.00077 0.00077 -0.00215 D17 -0.00393 0.00009 0.00000 0.00340 0.00340 -0.00053 D18 -3.14033 -0.00005 0.00000 -0.00184 -0.00184 3.14102 D19 -3.13365 -0.00015 0.00000 -0.00582 -0.00582 -3.13947 D20 0.00275 -0.00002 0.00000 -0.00105 -0.00105 0.00171 D21 0.00400 -0.00009 0.00000 -0.00336 -0.00336 0.00064 D22 3.14040 0.00004 0.00000 0.00142 0.00142 -3.14137 D23 0.00403 -0.00010 0.00000 -0.00382 -0.00382 0.00021 D24 -3.13759 -0.00009 0.00000 -0.00350 -0.00350 -3.14109 D25 3.14035 0.00004 0.00000 0.00150 0.00150 -3.14134 D26 -0.00127 0.00005 0.00000 0.00182 0.00182 0.00055 D27 -0.00397 0.00011 0.00000 0.00399 0.00399 0.00002 D28 3.14034 0.00003 0.00000 0.00121 0.00121 3.14155 D29 3.13765 0.00010 0.00000 0.00367 0.00367 3.14131 D30 -0.00122 0.00002 0.00000 0.00088 0.00088 -0.00034 D31 0.00389 -0.00010 0.00000 -0.00381 -0.00381 0.00008 D32 3.14027 -0.00000 0.00000 -0.00004 -0.00004 3.14022 D33 -3.14043 -0.00003 0.00000 -0.00102 -0.00102 -3.14145 D34 -0.00405 0.00007 0.00000 0.00275 0.00275 -0.00131 D35 -0.00400 0.00010 0.00000 0.00359 0.00359 -0.00041 D36 -3.14040 -0.00003 0.00000 -0.00119 -0.00119 -3.14159 D37 -3.14038 -0.00001 0.00000 -0.00018 -0.00018 -3.14055 D38 0.00641 -0.00013 0.00000 -0.00495 -0.00495 0.00146 Item Value Threshold Converged? Maximum Force 0.022820 0.000450 NO RMS Force 0.003964 0.000300 NO Maximum Displacement 0.072034 0.001800 NO RMS Displacement 0.014944 0.001200 NO Predicted change in Energy=-2.270332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001944 0.005947 0.000078 2 6 0 0.003497 -0.007323 1.518720 3 7 0 1.266663 -0.006581 2.072645 4 6 0 1.649267 0.029415 3.426734 5 6 0 0.727976 0.040441 4.478956 6 6 0 1.208661 0.074032 5.779970 7 6 0 2.562430 0.097282 6.077390 8 6 0 3.465816 0.086183 5.019043 9 6 0 3.020654 0.052934 3.707601 10 1 0 3.737829 0.044674 2.893781 11 1 0 4.529373 0.105123 5.223609 12 1 0 2.904938 0.123328 7.102170 13 35 0 -0.058468 0.088212 7.221019 14 1 0 -0.328630 0.023017 4.269999 15 1 0 2.033439 -0.019381 1.417864 16 8 0 -1.020601 0.006944 2.172981 17 1 0 -0.997478 -0.258782 -0.345288 18 1 0 0.236379 1.010010 -0.362811 19 1 0 0.728842 -0.686799 -0.423325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518711 0.000000 3 N 2.430032 1.379283 0.000000 4 C 3.803817 2.520005 1.407566 0.000000 5 C 4.538097 3.047974 2.466319 1.398596 0.000000 6 C 5.905705 4.429141 3.708655 2.394544 1.387380 7 C 6.596824 5.228819 4.210438 2.804362 2.433813 8 C 6.100969 4.924293 3.677791 2.416304 2.790978 9 C 4.783727 3.728011 2.398564 1.400051 2.418991 10 H 4.728734 3.979791 2.604526 2.155543 3.401767 11 H 6.915776 5.849992 4.537217 3.395512 3.874186 12 H 7.674859 6.293675 5.291214 3.885145 3.409881 13 Br 7.221631 5.703436 5.317021 4.161299 2.853013 14 H 4.282435 2.771419 2.715548 2.150166 1.077210 15 H 2.480634 2.032482 1.008389 2.045857 3.328378 16 O 2.399827 1.215334 2.289503 2.949678 2.894161 17 H 1.086483 2.130659 3.322098 4.616976 5.132256 18 H 1.093905 2.151595 2.833087 4.161547 4.962302 19 H 1.092344 2.181594 2.642312 4.022822 4.955929 6 7 8 9 10 6 C 0.000000 7 C 1.386250 0.000000 8 C 2.381996 1.391520 0.000000 9 C 2.752903 2.414091 1.385336 0.000000 10 H 3.837661 3.394068 2.143001 1.084763 0.000000 11 H 3.367140 2.144264 1.083217 2.139448 2.461360 12 H 2.151278 1.080816 2.157633 3.397270 4.290737 13 Br 1.918968 2.859559 4.155632 4.671867 5.756627 14 H 2.155430 3.410338 3.868188 3.396305 4.293080 15 H 4.440378 4.690909 3.877028 2.494538 2.255523 16 O 4.240812 5.300065 5.313595 4.323068 4.812862 17 H 6.518941 7.351906 6.986848 5.715633 5.745153 18 H 6.289288 6.907950 6.344058 5.023588 4.878259 19 H 6.268170 6.799715 6.140676 4.781648 4.537868 11 12 13 14 15 11 H 0.000000 12 H 2.483568 0.000000 13 Br 5.003820 2.965997 0.000000 14 H 4.951394 4.299676 2.964077 0.000000 15 H 4.552899 5.752496 6.169624 3.703491 0.000000 16 O 6.333892 6.302405 5.139552 2.208296 3.146117 17 H 7.854369 8.416619 7.632243 4.672006 3.514608 18 H 7.103288 7.977051 7.645333 4.770359 2.731276 19 H 6.852667 7.875580 7.723761 4.863062 2.353167 16 17 18 19 16 O 0.000000 17 H 2.532354 0.000000 18 H 3.002729 1.769900 0.000000 19 H 3.206654 1.780300 1.767864 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.577141 -0.787733 0.023349 2 6 0 -3.058859 -0.795067 -0.011975 3 7 0 -2.494551 0.463405 -0.026918 4 6 0 -1.136962 0.834882 -0.012881 5 6 0 -0.092349 -0.095093 -0.011535 6 6 0 1.212948 0.374890 0.000273 7 6 0 1.521865 1.726239 0.011007 8 6 0 0.470980 2.638360 0.009785 9 6 0 -0.844446 2.203988 -0.001744 10 1 0 -1.652338 2.927881 -0.002545 11 1 0 0.684592 3.700263 0.019314 12 1 0 2.549714 2.060316 0.020114 13 35 0 2.643518 -0.904137 0.001229 14 1 0 -0.310272 -1.149999 -0.019526 15 1 0 -3.143082 1.235540 -0.034865 16 8 0 -2.412956 -1.824497 -0.000995 17 1 0 -4.934547 -1.781898 -0.230308 18 1 0 -4.923396 -0.540427 1.031107 19 1 0 -5.004519 -0.057557 -0.667597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4185332 0.4021265 0.3139326 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 804.0211410063 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 371 RedAO= T EigKep= 1.17D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163643/Gau-439113.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000055 -0.000023 0.000096 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94015789 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000995142 0.000386486 0.000005854 2 6 -0.000198836 0.000917901 -0.000212890 3 7 -0.000108819 -0.000334040 -0.000186999 4 6 0.000046415 0.000020810 -0.000098105 5 6 -0.000031689 -0.000000779 0.000191887 6 6 -0.000032541 0.000020382 -0.000109471 7 6 0.000038020 -0.000000874 0.000011067 8 6 0.000007982 0.000085774 0.000048533 9 6 -0.000068809 -0.000104522 0.000004312 10 1 0.000006511 0.000024064 -0.000011168 11 1 0.000000403 -0.000050346 -0.000000450 12 1 0.000009641 0.000000212 0.000002528 13 35 -0.000001743 0.000005385 0.000019200 14 1 0.000023539 -0.000015187 -0.000014837 15 1 0.000038572 -0.000023846 -0.000049690 16 8 -0.000042298 -0.000313433 0.000061317 17 1 -0.000325062 -0.000321486 0.000014638 18 1 -0.000255849 -0.000077842 0.000263499 19 1 -0.000100579 -0.000218659 0.000060774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995142 RMS 0.000223251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373683 RMS 0.000115774 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.30D-03 DEPred=-2.27D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 5.0454D-01 3.7414D-01 Trust test= 1.01D+00 RLast= 1.25D-01 DXMaxT set to 3.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00517 0.01114 0.01588 0.01780 0.01949 Eigenvalues --- 0.01966 0.02116 0.02172 0.02187 0.02221 Eigenvalues --- 0.02228 0.02243 0.02253 0.02260 0.07036 Eigenvalues --- 0.07434 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16101 0.17360 Eigenvalues --- 0.22000 0.22001 0.23482 0.23509 0.24991 Eigenvalues --- 0.24999 0.25000 0.25006 0.30067 0.30469 Eigenvalues --- 0.30786 0.32357 0.35435 0.35605 0.35897 Eigenvalues --- 0.36339 0.42354 0.42835 0.44352 0.46188 Eigenvalues --- 0.46218 0.46655 0.47681 0.47952 0.49238 Eigenvalues --- 0.97376 RFO step: Lambda=-3.21180029D-05 EMin= 5.17101690D-03 Quartic linear search produced a step of -0.00514. Iteration 1 RMS(Cart)= 0.00983560 RMS(Int)= 0.00010387 Iteration 2 RMS(Cart)= 0.00011608 RMS(Int)= 0.00001997 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86995 -0.00035 0.00000 -0.00114 -0.00114 2.86881 R2 2.05316 0.00037 0.00029 0.00042 0.00071 2.05386 R3 2.06718 -0.00021 0.00038 -0.00168 -0.00130 2.06589 R4 2.06423 0.00005 0.00036 -0.00076 -0.00040 2.06383 R5 2.60647 -0.00014 -0.00000 -0.00029 -0.00029 2.60618 R6 2.29665 0.00007 0.00000 0.00006 0.00006 2.29671 R7 2.65991 0.00004 0.00000 0.00009 0.00009 2.66000 R8 1.90558 0.00006 0.00000 0.00013 0.00013 1.90571 R9 2.64296 0.00011 -0.00000 0.00024 0.00023 2.64320 R10 2.64571 -0.00003 0.00000 -0.00006 -0.00006 2.64565 R11 2.62177 -0.00005 0.00000 -0.00012 -0.00011 2.62166 R12 2.03563 -0.00002 -0.00000 -0.00005 -0.00005 2.03558 R13 2.61963 0.00003 0.00000 0.00006 0.00006 2.61970 R14 3.62632 0.00002 -0.00000 0.00009 0.00009 3.62642 R15 2.62959 -0.00003 0.00000 -0.00008 -0.00008 2.62951 R16 2.04245 0.00001 -0.00000 0.00002 0.00002 2.04246 R17 2.61791 0.00003 0.00000 0.00006 0.00006 2.61797 R18 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 R19 2.04991 0.00001 -0.00000 0.00004 0.00004 2.04994 A1 1.89549 -0.00023 -0.00008 -0.00188 -0.00196 1.89352 A2 1.91661 -0.00017 -0.00007 -0.00030 -0.00037 1.91624 A3 1.96022 -0.00004 -0.00005 0.00001 -0.00005 1.96017 A4 1.89423 0.00017 0.00007 0.00069 0.00076 1.89499 A5 1.91269 -0.00003 0.00008 -0.00149 -0.00141 1.91128 A6 1.88363 0.00031 0.00005 0.00302 0.00307 1.88670 A7 1.98762 -0.00037 -0.00002 -0.00126 -0.00138 1.98624 A8 2.13553 0.00022 0.00002 0.00102 0.00093 2.13646 A9 2.15976 0.00016 0.00000 0.00082 0.00072 2.16048 A10 2.25919 0.00009 0.00000 0.00041 0.00041 2.25960 A11 2.02150 -0.00006 -0.00000 -0.00027 -0.00027 2.02123 A12 2.00237 -0.00003 -0.00000 -0.00012 -0.00013 2.00224 A13 2.14707 0.00011 0.00000 0.00042 0.00042 2.14749 A14 2.04843 -0.00006 -0.00000 -0.00022 -0.00022 2.04821 A15 2.08769 -0.00005 0.00000 -0.00020 -0.00020 2.08749 A16 2.06857 0.00001 -0.00000 0.00003 0.00003 2.06860 A17 2.09446 -0.00002 0.00000 -0.00014 -0.00014 2.09432 A18 2.12015 0.00002 0.00000 0.00011 0.00011 2.12026 A19 2.14118 0.00002 0.00000 0.00009 0.00009 2.14127 A20 2.06644 0.00001 -0.00000 0.00004 0.00004 2.06648 A21 2.07557 -0.00003 0.00000 -0.00013 -0.00013 2.07543 A22 2.06086 -0.00001 -0.00000 -0.00007 -0.00007 2.06079 A23 2.10983 0.00002 -0.00000 0.00009 0.00009 2.10992 A24 2.11250 -0.00000 0.00000 -0.00002 -0.00002 2.11248 A25 2.10781 -0.00000 0.00000 -0.00003 -0.00003 2.10779 A26 2.08708 0.00000 -0.00000 0.00003 0.00002 2.08711 A27 2.08829 0.00000 -0.00000 0.00000 0.00000 2.08829 A28 2.10026 0.00004 -0.00000 0.00017 0.00017 2.10044 A29 2.09090 -0.00002 0.00000 -0.00010 -0.00010 2.09080 A30 2.09202 -0.00002 0.00000 -0.00007 -0.00007 2.09195 D1 2.88299 -0.00029 0.00000 -0.02884 -0.02883 2.85415 D2 -0.28250 0.00001 0.00006 -0.00253 -0.00247 -0.28497 D3 -1.33135 -0.00032 0.00000 -0.02930 -0.02929 -1.36064 D4 1.78635 -0.00002 0.00006 -0.00299 -0.00293 1.78343 D5 0.76473 -0.00007 -0.00001 -0.02568 -0.02569 0.73904 D6 -2.40075 0.00023 0.00005 0.00063 0.00067 -2.40008 D7 3.09912 0.00012 0.00005 0.01180 0.01184 3.11096 D8 -0.02416 0.00010 0.00004 0.01085 0.01089 -0.01327 D9 -0.01820 -0.00018 -0.00001 -0.01493 -0.01494 -0.03314 D10 -3.14148 -0.00020 -0.00002 -0.01588 -0.01590 3.12581 D11 0.02757 -0.00005 0.00001 -0.00288 -0.00287 0.02470 D12 -3.11556 -0.00005 -0.00000 -0.00284 -0.00284 -3.11841 D13 -3.13218 -0.00003 0.00002 -0.00194 -0.00192 -3.13410 D14 0.00788 -0.00003 0.00001 -0.00191 -0.00190 0.00598 D15 3.13949 0.00002 -0.00003 0.00112 0.00109 3.14058 D16 -0.00215 0.00001 -0.00000 0.00052 0.00052 -0.00163 D17 -0.00053 0.00002 -0.00002 0.00108 0.00106 0.00053 D18 3.14102 0.00001 0.00001 0.00048 0.00049 3.14151 D19 -3.13947 -0.00002 0.00003 -0.00089 -0.00086 -3.14033 D20 0.00171 -0.00000 0.00001 -0.00006 -0.00005 0.00165 D21 0.00064 -0.00002 0.00002 -0.00085 -0.00083 -0.00019 D22 -3.14137 -0.00000 -0.00001 -0.00002 -0.00003 -3.14140 D23 0.00021 -0.00002 0.00002 -0.00077 -0.00076 -0.00054 D24 -3.14109 -0.00001 0.00002 -0.00059 -0.00057 3.14152 D25 -3.14134 -0.00000 -0.00001 -0.00017 -0.00018 -3.14152 D26 0.00055 -0.00000 -0.00001 0.00002 0.00001 0.00055 D27 0.00002 0.00000 -0.00002 0.00020 0.00018 0.00020 D28 3.14155 0.00001 -0.00001 0.00041 0.00041 -3.14123 D29 3.14131 -0.00000 -0.00002 0.00002 -0.00000 3.14131 D30 -0.00034 0.00000 -0.00000 0.00023 0.00022 -0.00011 D31 0.00008 0.00000 0.00002 0.00006 0.00008 0.00016 D32 3.14022 0.00002 0.00000 0.00104 0.00104 3.14126 D33 -3.14145 -0.00000 0.00001 -0.00016 -0.00015 3.14159 D34 -0.00131 0.00002 -0.00001 0.00083 0.00081 -0.00050 D35 -0.00041 0.00000 -0.00002 0.00027 0.00026 -0.00016 D36 -3.14159 -0.00001 0.00001 -0.00055 -0.00055 3.14105 D37 -3.14055 -0.00002 0.00000 -0.00071 -0.00071 -3.14126 D38 0.00146 -0.00003 0.00003 -0.00154 -0.00151 -0.00005 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.050546 0.001800 NO RMS Displacement 0.009844 0.001200 NO Predicted change in Energy=-1.620319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000036 0.005095 0.000101 2 6 0 0.002838 0.003772 1.518207 3 7 0 1.265677 0.001639 2.072491 4 6 0 1.648433 0.033239 3.426695 5 6 0 0.727555 0.045426 4.479431 6 6 0 1.208842 0.075694 5.780241 7 6 0 2.562807 0.093655 6.077293 8 6 0 3.465736 0.080767 5.018629 9 6 0 3.019929 0.051029 3.707286 10 1 0 3.736817 0.041827 2.893197 11 1 0 4.529441 0.094613 5.222821 12 1 0 2.905807 0.116839 7.101985 13 35 0 -0.057643 0.092447 7.221893 14 1 0 -0.329135 0.031941 4.270762 15 1 0 2.032528 -0.010839 1.417686 16 8 0 -1.022012 0.002003 2.171505 17 1 0 -0.989438 -0.285530 -0.343029 18 1 0 0.215255 1.011142 -0.369602 19 1 0 0.745170 -0.676086 -0.416453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518109 0.000000 3 N 2.428303 1.379129 0.000000 4 C 3.802572 2.520155 1.407612 0.000000 5 C 4.538205 3.048901 2.466750 1.398719 0.000000 6 C 5.905609 4.429961 3.708926 2.394623 1.387321 7 C 6.596051 5.229415 4.210636 2.804531 2.433852 8 C 6.099379 4.924484 3.677805 2.416423 2.790988 9 C 4.781745 3.727887 2.398415 1.400018 2.418929 10 H 4.725980 3.979278 2.604172 2.155468 3.401736 11 H 6.913778 5.850005 4.537112 3.395592 3.874195 12 H 7.674161 6.294330 5.291419 3.885323 3.409937 13 Br 7.222551 5.704696 5.317497 4.161457 2.853042 14 H 4.283412 2.772645 2.716015 2.150169 1.077181 15 H 2.478069 2.032230 1.008457 2.045871 3.328723 16 O 2.399913 1.215367 2.289830 2.950890 2.896445 17 H 1.086858 2.128968 3.317039 4.612028 5.129690 18 H 1.093220 2.150287 2.843641 4.173987 4.970732 19 H 1.092132 2.180865 2.631555 4.011087 4.948795 6 7 8 9 10 6 C 0.000000 7 C 1.386284 0.000000 8 C 2.381942 1.391479 0.000000 9 C 2.752779 2.414065 1.385370 0.000000 10 H 3.837556 3.394032 2.143003 1.084783 0.000000 11 H 3.367114 2.144242 1.083216 2.139480 2.461339 12 H 2.151369 1.080824 2.157590 3.397255 4.290699 13 Br 1.919016 2.859523 4.155563 4.671791 5.756571 14 H 2.155415 3.410380 3.868169 3.396189 4.292989 15 H 4.440477 4.690847 3.876760 2.494204 2.254886 16 O 4.243244 5.302311 5.315279 4.324155 4.813406 17 H 6.515931 7.347296 6.980696 5.709058 5.737405 18 H 6.299432 6.922082 6.361151 5.040736 4.897635 19 H 6.259328 6.787123 6.124902 4.765338 4.518754 11 12 13 14 15 11 H 0.000000 12 H 2.483534 0.000000 13 Br 5.003762 2.965975 0.000000 14 H 4.951375 4.299754 2.964211 0.000000 15 H 4.552444 5.752406 6.169951 3.703960 0.000000 16 O 6.335435 6.304806 5.142432 2.210849 3.146207 17 H 7.847371 8.412079 7.631459 4.671601 3.508255 18 H 7.122318 7.991461 7.651749 4.773695 2.746147 19 H 6.834918 7.862824 7.718775 4.860599 2.337501 16 17 18 19 16 O 0.000000 17 H 2.531130 0.000000 18 H 3.001068 1.770127 0.000000 19 H 3.206285 1.779548 1.769108 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.577381 -0.785341 0.020289 2 6 0 -3.059490 -0.795393 -0.003358 3 7 0 -2.494715 0.462686 -0.019555 4 6 0 -1.137026 0.834108 -0.009655 5 6 0 -0.091994 -0.095582 -0.008624 6 6 0 1.213117 0.374811 0.000267 7 6 0 1.521757 1.726282 0.007515 8 6 0 0.470636 2.638070 0.005954 9 6 0 -0.844700 2.203247 -0.002419 10 1 0 -1.652788 2.926950 -0.003016 11 1 0 0.683933 3.700061 0.011812 12 1 0 2.549523 2.060699 0.014029 13 35 0 2.644175 -0.903740 0.001768 14 1 0 -0.309703 -1.150519 -0.014088 15 1 0 -3.143171 1.234987 -0.026003 16 8 0 -2.414916 -1.825733 -0.009923 17 1 0 -4.933052 -1.773191 -0.260622 18 1 0 -4.930400 -0.562412 1.030640 19 1 0 -4.997657 -0.039824 -0.658182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4190276 0.4019714 0.3138588 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 803.9937588887 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 371 RedAO= T EigKep= 1.17D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163643/Gau-439113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000187 0.000019 -0.000003 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) = -3013.94015011 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 0.000164286 0.000871020 0.000005012 2 6 -0.000020033 -0.002758033 -0.000015521 3 7 0.000020691 0.000519036 0.000113453 4 6 0.000057153 0.000061156 -0.000026828 5 6 0.000002917 0.000074496 0.000019042 6 6 -0.000034850 -0.000000232 -0.000046555 7 6 0.000022923 -0.000008743 -0.000000550 8 6 0.000007008 -0.000008365 0.000021940 9 6 -0.000026408 -0.000035567 0.000001885 10 1 0.000004230 0.000014602 -0.000000860 11 1 0.000000314 -0.000008737 -0.000002906 12 1 -0.000003256 0.000005140 -0.000001601 13 35 -0.000000379 0.000003192 0.000005304 14 1 -0.000026219 -0.000033613 -0.000020193 15 1 -0.000020767 0.000138204 0.000030199 16 8 0.000057794 0.001135584 0.000077386 17 1 -0.000163559 -0.000083609 -0.000033216 18 1 -0.000118932 0.000190121 -0.000189915 19 1 0.000077086 -0.000075652 0.000063924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002758033 RMS 0.000422085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495668 RMS 0.000150929 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 7.79D-06 DEPred=-1.62D-05 R=-4.81D-01 Trust test=-4.81D-01 RLast= 5.62D-02 DXMaxT set to 1.87D-01 ITU= -1 1 0 Eigenvalues --- 0.00381 0.01566 0.01773 0.01949 0.01952 Eigenvalues --- 0.02112 0.02171 0.02186 0.02220 0.02227 Eigenvalues --- 0.02243 0.02250 0.02260 0.04093 0.06661 Eigenvalues --- 0.07447 0.15948 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16238 0.17359 Eigenvalues --- 0.21999 0.22049 0.23478 0.23508 0.24829 Eigenvalues --- 0.25000 0.25000 0.25228 0.29584 0.30459 Eigenvalues --- 0.30761 0.32410 0.35435 0.35605 0.35897 Eigenvalues --- 0.36341 0.42354 0.42834 0.44357 0.46186 Eigenvalues --- 0.46203 0.46655 0.47667 0.47952 0.49220 Eigenvalues --- 0.97372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.10167793D-05. DidBck=T Rises=T En-DIIS coefs: 0.45140 0.54860 Iteration 1 RMS(Cart)= 0.00482149 RMS(Int)= 0.00001998 Iteration 2 RMS(Cart)= 0.00003438 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86881 0.00015 0.00062 -0.00086 -0.00024 2.86857 R2 2.05386 0.00018 -0.00039 0.00081 0.00042 2.05429 R3 2.06589 0.00022 0.00071 -0.00103 -0.00032 2.06557 R4 2.06383 0.00008 0.00022 -0.00037 -0.00015 2.06368 R5 2.60618 0.00004 0.00016 -0.00024 -0.00008 2.60610 R6 2.29671 -0.00001 -0.00003 0.00005 0.00002 2.29673 R7 2.66000 -0.00005 -0.00005 0.00004 -0.00001 2.65999 R8 1.90571 -0.00004 -0.00007 0.00009 0.00002 1.90572 R9 2.64320 -0.00001 -0.00013 0.00021 0.00008 2.64328 R10 2.64565 -0.00002 0.00003 -0.00007 -0.00004 2.64561 R11 2.62166 -0.00004 0.00006 -0.00014 -0.00008 2.62158 R12 2.03558 0.00003 0.00003 -0.00002 0.00001 2.03559 R13 2.61970 0.00003 -0.00004 0.00008 0.00005 2.61974 R14 3.62642 0.00000 -0.00005 0.00009 0.00004 3.62646 R15 2.62951 -0.00000 0.00004 -0.00007 -0.00003 2.62949 R16 2.04246 -0.00000 -0.00001 0.00001 0.00000 2.04246 R17 2.61797 0.00001 -0.00003 0.00007 0.00004 2.61801 R18 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 R19 2.04994 0.00000 -0.00002 0.00004 0.00002 2.04996 A1 1.89352 -0.00007 0.00108 -0.00210 -0.00103 1.89250 A2 1.91624 0.00024 0.00020 0.00036 0.00056 1.91680 A3 1.96017 -0.00016 0.00003 -0.00042 -0.00040 1.95977 A4 1.89499 -0.00009 -0.00042 0.00045 0.00003 1.89502 A5 1.91128 0.00005 0.00077 -0.00140 -0.00063 1.91065 A6 1.88670 0.00004 -0.00168 0.00316 0.00148 1.88818 A7 1.98624 0.00019 0.00076 -0.00106 -0.00030 1.98594 A8 2.13646 0.00002 -0.00051 0.00081 0.00031 2.13677 A9 2.16048 -0.00020 -0.00039 0.00026 -0.00013 2.16035 A10 2.25960 -0.00011 -0.00023 0.00017 -0.00005 2.25955 A11 2.02123 0.00007 0.00015 -0.00013 0.00002 2.02124 A12 2.00224 0.00005 0.00007 -0.00005 0.00002 2.00226 A13 2.14749 -0.00012 -0.00023 0.00021 -0.00002 2.14747 A14 2.04821 0.00009 0.00012 -0.00006 0.00006 2.04827 A15 2.08749 0.00002 0.00011 -0.00015 -0.00004 2.08744 A16 2.06860 -0.00000 -0.00002 0.00002 0.00000 2.06860 A17 2.09432 -0.00001 0.00008 -0.00016 -0.00009 2.09424 A18 2.12026 0.00002 -0.00006 0.00014 0.00009 2.12034 A19 2.14127 -0.00000 -0.00005 0.00008 0.00003 2.14130 A20 2.06648 0.00001 -0.00002 0.00005 0.00003 2.06651 A21 2.07543 -0.00001 0.00007 -0.00013 -0.00006 2.07538 A22 2.06079 0.00000 0.00004 -0.00005 -0.00001 2.06078 A23 2.10992 -0.00000 -0.00005 0.00007 0.00002 2.10994 A24 2.11248 0.00000 0.00001 -0.00002 -0.00001 2.11247 A25 2.10779 -0.00001 0.00002 -0.00004 -0.00002 2.10776 A26 2.08711 0.00001 -0.00001 0.00004 0.00002 2.08713 A27 2.08829 0.00000 -0.00000 0.00000 -0.00000 2.08829 A28 2.10044 -0.00001 -0.00009 0.00014 0.00005 2.10048 A29 2.09080 0.00001 0.00005 -0.00008 -0.00002 2.09078 A30 2.09195 0.00000 0.00004 -0.00006 -0.00002 2.09193 D1 2.85415 0.00031 0.01582 -0.01743 -0.00161 2.85254 D2 -0.28497 -0.00048 0.00135 -0.02110 -0.01974 -0.30471 D3 -1.36064 0.00030 0.01607 -0.01793 -0.00186 -1.36250 D4 1.78343 -0.00050 0.00160 -0.02159 -0.01999 1.76344 D5 0.73904 0.00040 0.01410 -0.01397 0.00013 0.73917 D6 -2.40008 -0.00039 -0.00037 -0.01763 -0.01800 -2.41808 D7 3.11096 -0.00043 -0.00650 -0.00403 -0.01053 3.10044 D8 -0.01327 -0.00036 -0.00597 -0.00317 -0.00914 -0.02241 D9 -0.03314 0.00037 0.00820 -0.00031 0.00788 -0.02526 D10 3.12581 0.00045 0.00872 0.00055 0.00927 3.13508 D11 0.02470 0.00001 0.00157 -0.00258 -0.00101 0.02369 D12 -3.11841 0.00000 0.00156 -0.00266 -0.00109 -3.11950 D13 -3.13410 -0.00007 0.00105 -0.00344 -0.00238 -3.13648 D14 0.00598 -0.00007 0.00104 -0.00351 -0.00247 0.00351 D15 3.14058 -0.00000 -0.00060 0.00091 0.00032 3.14089 D16 -0.00163 0.00001 -0.00028 0.00066 0.00038 -0.00125 D17 0.00053 -0.00000 -0.00058 0.00099 0.00040 0.00093 D18 3.14151 0.00001 -0.00027 0.00073 0.00046 -3.14121 D19 -3.14033 0.00001 0.00047 -0.00061 -0.00014 -3.14047 D20 0.00165 0.00001 0.00003 0.00013 0.00016 0.00181 D21 -0.00019 0.00001 0.00046 -0.00068 -0.00022 -0.00042 D22 -3.14140 0.00001 0.00002 0.00006 0.00007 -3.14133 D23 -0.00054 -0.00000 0.00041 -0.00076 -0.00035 -0.00089 D24 3.14152 0.00000 0.00031 -0.00052 -0.00021 3.14131 D25 -3.14152 -0.00002 0.00010 -0.00050 -0.00040 3.14126 D26 0.00055 -0.00001 -0.00000 -0.00027 -0.00027 0.00028 D27 0.00020 0.00000 -0.00010 0.00019 0.00009 0.00029 D28 -3.14123 0.00000 -0.00022 0.00039 0.00017 -3.14106 D29 3.14131 -0.00000 0.00000 -0.00004 -0.00004 3.14127 D30 -0.00011 -0.00000 -0.00012 0.00016 0.00003 -0.00008 D31 0.00016 0.00000 -0.00004 0.00014 0.00010 0.00026 D32 3.14126 0.00000 -0.00057 0.00100 0.00043 -3.14149 D33 3.14159 0.00000 0.00008 -0.00006 0.00002 -3.14158 D34 -0.00050 0.00000 -0.00045 0.00080 0.00036 -0.00014 D35 -0.00016 -0.00001 -0.00014 0.00011 -0.00003 -0.00019 D36 3.14105 -0.00001 0.00030 -0.00063 -0.00033 3.14072 D37 -3.14126 -0.00001 0.00039 -0.00075 -0.00037 3.14156 D38 -0.00005 -0.00001 0.00083 -0.00149 -0.00066 -0.00072 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.019512 0.001800 NO RMS Displacement 0.004821 0.001200 NO Predicted change in Energy=-2.053914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000520 0.008286 0.000272 2 6 0 0.002964 -0.004921 1.518196 3 7 0 1.265791 -0.004613 2.072407 4 6 0 1.648495 0.029867 3.426552 5 6 0 0.727530 0.044084 4.479243 6 6 0 1.208722 0.077522 5.779967 7 6 0 2.562684 0.096315 6.077101 8 6 0 3.465682 0.081073 5.018548 9 6 0 3.019942 0.048371 3.707233 10 1 0 3.736898 0.037671 2.893210 11 1 0 4.529379 0.095097 5.222772 12 1 0 2.905615 0.121837 7.101762 13 35 0 -0.057822 0.097409 7.221558 14 1 0 -0.329132 0.029633 4.270461 15 1 0 2.032650 -0.016138 1.417582 16 8 0 -1.021774 0.001282 2.171660 17 1 0 -0.987357 -0.286717 -0.344430 18 1 0 0.208474 1.018378 -0.361990 19 1 0 0.749384 -0.665761 -0.420966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517983 0.000000 3 N 2.427925 1.379087 0.000000 4 C 3.802062 2.520080 1.407607 0.000000 5 C 4.537731 3.048803 2.466770 1.398763 0.000000 6 C 5.905033 4.429824 3.708909 2.394626 1.387280 7 C 6.595474 5.229342 4.210663 2.804561 2.433858 8 C 6.098831 4.924457 3.677854 2.416453 2.791002 9 C 4.781221 3.727851 2.398439 1.399996 2.418919 10 H 4.725513 3.979289 2.604204 2.155444 3.401740 11 H 6.913219 5.849984 4.537152 3.395608 3.874208 12 H 7.673567 6.294256 5.291448 3.885355 3.409942 13 Br 7.222071 5.704604 5.317529 4.161509 2.853053 14 H 4.282947 2.772444 2.715951 2.150161 1.077188 15 H 2.477683 2.032209 1.008465 2.045886 3.328774 16 O 2.400013 1.215378 2.289725 2.950578 2.896004 17 H 1.087083 2.128267 3.316227 4.611751 5.130117 18 H 1.093053 2.150459 2.844419 4.171794 4.965502 19 H 1.092052 2.180413 2.630723 4.011944 4.951405 6 7 8 9 10 6 C 0.000000 7 C 1.386309 0.000000 8 C 2.381940 1.391464 0.000000 9 C 2.752743 2.414054 1.385389 0.000000 10 H 3.837529 3.394021 2.143013 1.084792 0.000000 11 H 3.367126 2.144241 1.083215 2.139496 2.461337 12 H 2.151406 1.080826 2.157572 3.397248 4.290691 13 Br 1.919040 2.859517 4.155551 4.671779 5.756567 14 H 2.155434 3.410424 3.868190 3.396155 4.292957 15 H 4.440499 4.690916 3.876853 2.494275 2.254958 16 O 4.242736 5.301871 5.314922 4.323849 4.813203 17 H 6.516416 7.347487 6.980428 5.708477 5.736387 18 H 6.293595 6.917687 6.359099 5.040222 4.899784 19 H 6.262191 6.789233 6.125713 4.765233 4.517059 11 12 13 14 15 11 H 0.000000 12 H 2.483532 0.000000 13 Br 5.003755 2.965958 0.000000 14 H 4.951394 4.299808 2.964317 0.000000 15 H 4.552526 5.752479 6.170017 3.703921 0.000000 16 O 6.335091 6.304349 5.141975 2.210322 3.146179 17 H 7.846904 8.412368 7.632547 4.672319 3.506900 18 H 7.121252 7.986611 7.643906 4.767205 2.750403 19 H 6.835133 7.865182 7.722836 4.863770 2.334318 16 17 18 19 16 O 0.000000 17 H 2.532754 0.000000 18 H 2.994558 1.770196 0.000000 19 H 3.209932 1.779270 1.769855 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.576937 -0.785250 0.026907 2 6 0 -3.059445 -0.795549 -0.010270 3 7 0 -2.494830 0.462591 -0.023496 4 6 0 -1.137179 0.834082 -0.011849 5 6 0 -0.092078 -0.095596 -0.010761 6 6 0 1.212963 0.374821 0.000315 7 6 0 1.521589 1.726309 0.009285 8 6 0 0.470464 2.638067 0.007333 9 6 0 -0.844861 2.203191 -0.002975 10 1 0 -1.652970 2.926886 -0.003540 11 1 0 0.683709 3.700063 0.014100 12 1 0 2.549339 2.060750 0.017328 13 35 0 2.644121 -0.903654 0.002243 14 1 0 -0.309830 -1.150521 -0.017910 15 1 0 -3.143366 1.234853 -0.027589 16 8 0 -2.414496 -1.825687 -0.010500 17 1 0 -4.934454 -1.771283 -0.258872 18 1 0 -4.921438 -0.570581 1.041796 19 1 0 -5.002552 -0.035361 -0.643240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4190404 0.4020083 0.3138867 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 804.0106583290 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 371 RedAO= T EigKep= 1.18D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163643/Gau-439113.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000061 -0.000020 -0.000023 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) = -3013.94017390 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 -0.000172632 -0.000231455 0.000049955 2 6 0.000075831 -0.000145289 0.000075241 3 7 0.000068934 -0.000035189 0.000143942 4 6 0.000038759 -0.000030829 0.000009513 5 6 0.000005137 0.000074973 -0.000023555 6 6 -0.000020668 -0.000014709 -0.000009966 7 6 0.000012221 -0.000007745 -0.000004629 8 6 0.000001427 -0.000009648 0.000008195 9 6 -0.000005147 -0.000001639 -0.000008827 10 1 0.000001816 -0.000008838 0.000003863 11 1 -0.000000026 0.000008721 -0.000003259 12 1 -0.000006749 0.000002606 -0.000001980 13 35 0.000000752 0.000002058 -0.000000633 14 1 -0.000019979 -0.000019179 -0.000009180 15 1 -0.000030170 0.000032951 0.000041105 16 8 0.000035257 0.000176489 -0.000005218 17 1 -0.000060994 -0.000018352 -0.000113984 18 1 -0.000068655 0.000240037 -0.000028598 19 1 0.000144886 -0.000014964 -0.000121987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240037 RMS 0.000073578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276494 RMS 0.000066415 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.38D-05 DEPred=-2.05D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 3.1461D-01 1.1552D-01 Trust test= 1.16D+00 RLast= 3.85D-02 DXMaxT set to 1.87D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00160 0.01550 0.01773 0.01946 0.01956 Eigenvalues --- 0.02115 0.02171 0.02189 0.02221 0.02228 Eigenvalues --- 0.02244 0.02257 0.02260 0.03945 0.07062 Eigenvalues --- 0.07720 0.15966 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16128 0.16947 0.17360 Eigenvalues --- 0.21999 0.22060 0.23496 0.23510 0.24995 Eigenvalues --- 0.24999 0.25017 0.26472 0.30333 0.30755 Eigenvalues --- 0.31955 0.32371 0.35435 0.35605 0.35898 Eigenvalues --- 0.36345 0.42373 0.42838 0.44368 0.46193 Eigenvalues --- 0.46247 0.46655 0.47665 0.47953 0.49441 Eigenvalues --- 0.97398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.76722334D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.77866 -1.22134 Iteration 1 RMS(Cart)= 0.02134537 RMS(Int)= 0.00053788 Iteration 2 RMS(Cart)= 0.00055638 RMS(Int)= 0.00001043 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00001043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86857 0.00021 -0.00186 0.00232 0.00046 2.86903 R2 2.05429 0.00010 0.00171 -0.00052 0.00119 2.05548 R3 2.06557 0.00022 -0.00221 0.00171 -0.00051 2.06506 R4 2.06368 0.00016 -0.00079 0.00080 0.00001 2.06369 R5 2.60610 0.00010 -0.00051 0.00068 0.00016 2.60626 R6 2.29673 -0.00003 0.00012 -0.00013 -0.00001 2.29672 R7 2.65999 -0.00004 0.00009 -0.00023 -0.00014 2.65986 R8 1.90572 -0.00005 0.00019 -0.00033 -0.00014 1.90558 R9 2.64328 -0.00002 0.00045 -0.00029 0.00016 2.64344 R10 2.64561 -0.00001 -0.00016 0.00000 -0.00015 2.64546 R11 2.62158 -0.00002 -0.00029 0.00000 -0.00029 2.62129 R12 2.03559 0.00002 -0.00004 0.00015 0.00011 2.03570 R13 2.61974 0.00001 0.00017 -0.00001 0.00016 2.61991 R14 3.62646 -0.00000 0.00020 -0.00009 0.00011 3.62657 R15 2.62949 0.00001 -0.00015 0.00009 -0.00007 2.62942 R16 2.04246 -0.00000 0.00003 -0.00003 -0.00001 2.04246 R17 2.61801 0.00000 0.00015 -0.00004 0.00011 2.61811 R18 2.04698 -0.00000 -0.00000 -0.00000 -0.00001 2.04697 R19 2.04996 -0.00000 0.00008 -0.00004 0.00004 2.05000 A1 1.89250 0.00012 -0.00445 0.00387 -0.00058 1.89191 A2 1.91680 -0.00013 0.00067 -0.00293 -0.00226 1.91455 A3 1.95977 0.00011 -0.00085 0.00280 0.00194 1.96171 A4 1.89502 -0.00006 0.00099 -0.00233 -0.00135 1.89367 A5 1.91065 -0.00005 -0.00298 0.00124 -0.00175 1.90890 A6 1.88818 -0.00000 0.00670 -0.00283 0.00387 1.89205 A7 1.98594 0.00028 -0.00228 0.00348 0.00114 1.98708 A8 2.13677 -0.00012 0.00176 -0.00190 -0.00019 2.13658 A9 2.16035 -0.00015 0.00062 -0.00159 -0.00102 2.15933 A10 2.25955 -0.00008 0.00040 -0.00098 -0.00058 2.25896 A11 2.02124 0.00005 -0.00030 0.00069 0.00039 2.02163 A12 2.00226 0.00003 -0.00012 0.00028 0.00017 2.00243 A13 2.14747 -0.00009 0.00047 -0.00103 -0.00056 2.14692 A14 2.04827 0.00007 -0.00014 0.00065 0.00051 2.04877 A15 2.08744 0.00003 -0.00033 0.00038 0.00005 2.08749 A16 2.06860 -0.00001 0.00004 -0.00009 -0.00005 2.06856 A17 2.09424 -0.00000 -0.00034 0.00009 -0.00026 2.09398 A18 2.12034 0.00001 0.00030 0.00000 0.00030 2.12065 A19 2.14130 -0.00001 0.00017 -0.00014 0.00004 2.14133 A20 2.06651 0.00000 0.00010 0.00000 0.00011 2.06662 A21 2.07538 0.00000 -0.00028 0.00013 -0.00015 2.07523 A22 2.06078 0.00001 -0.00011 0.00013 0.00002 2.06080 A23 2.10994 -0.00001 0.00015 -0.00019 -0.00003 2.10990 A24 2.11247 0.00000 -0.00004 0.00005 0.00001 2.11248 A25 2.10776 -0.00000 -0.00008 0.00001 -0.00007 2.10769 A26 2.08713 0.00001 0.00008 0.00003 0.00011 2.08723 A27 2.08829 -0.00000 0.00000 -0.00004 -0.00004 2.08826 A28 2.10048 -0.00002 0.00030 -0.00029 0.00001 2.10049 A29 2.09078 0.00001 -0.00016 0.00021 0.00004 2.09082 A30 2.09193 0.00001 -0.00014 0.00009 -0.00005 2.09188 D1 2.85254 0.00002 -0.03845 -0.01266 -0.05110 2.80143 D2 -0.30471 -0.00004 -0.04250 -0.01317 -0.05568 -0.36039 D3 -1.36250 -0.00005 -0.03949 -0.01487 -0.05436 -1.41686 D4 1.76344 -0.00012 -0.04355 -0.01539 -0.05894 1.70450 D5 0.73917 -0.00007 -0.03112 -0.01862 -0.04974 0.68943 D6 -2.41808 -0.00013 -0.03518 -0.01913 -0.05432 -2.47240 D7 3.10044 -0.00004 -0.00659 -0.00004 -0.00663 3.09381 D8 -0.02241 -0.00003 -0.00499 0.00014 -0.00485 -0.02726 D9 -0.02526 0.00002 -0.00248 0.00049 -0.00200 -0.02725 D10 3.13508 0.00003 -0.00088 0.00066 -0.00022 3.13486 D11 0.02369 -0.00002 -0.00552 -0.00173 -0.00725 0.01644 D12 -3.11950 -0.00002 -0.00566 -0.00067 -0.00634 -3.12584 D13 -3.13648 -0.00003 -0.00711 -0.00190 -0.00902 3.13769 D14 0.00351 -0.00003 -0.00725 -0.00084 -0.00810 -0.00459 D15 3.14089 -0.00000 0.00196 -0.00063 0.00133 -3.14097 D16 -0.00125 0.00001 0.00138 0.00089 0.00228 0.00102 D17 0.00093 -0.00001 0.00210 -0.00171 0.00039 0.00132 D18 -3.14121 0.00000 0.00152 -0.00019 0.00134 -3.13987 D19 -3.14047 -0.00000 -0.00133 0.00002 -0.00131 3.14141 D20 0.00181 -0.00001 0.00025 -0.00090 -0.00065 0.00115 D21 -0.00042 0.00000 -0.00146 0.00104 -0.00042 -0.00084 D22 -3.14133 0.00000 0.00011 0.00012 0.00023 -3.14110 D23 -0.00089 0.00001 -0.00161 0.00136 -0.00025 -0.00114 D24 3.14131 0.00000 -0.00112 0.00078 -0.00034 3.14098 D25 3.14126 -0.00001 -0.00102 -0.00019 -0.00121 3.14005 D26 0.00028 -0.00001 -0.00053 -0.00077 -0.00130 -0.00102 D27 0.00029 -0.00000 0.00041 -0.00028 0.00013 0.00043 D28 -3.14106 -0.00000 0.00084 -0.00080 0.00003 -3.14103 D29 3.14127 0.00000 -0.00008 0.00030 0.00022 3.14149 D30 -0.00008 -0.00000 0.00034 -0.00022 0.00012 0.00004 D31 0.00026 -0.00000 0.00029 -0.00045 -0.00016 0.00010 D32 -3.14149 -0.00000 0.00213 -0.00130 0.00083 -3.14066 D33 -3.14158 0.00000 -0.00013 0.00008 -0.00006 3.14155 D34 -0.00014 -0.00000 0.00171 -0.00077 0.00093 0.00079 D35 -0.00019 0.00000 0.00024 0.00006 0.00031 0.00012 D36 3.14072 0.00000 -0.00133 0.00098 -0.00035 3.14037 D37 3.14156 0.00000 -0.00160 0.00091 -0.00068 3.14087 D38 -0.00072 0.00001 -0.00317 0.00184 -0.00134 -0.00205 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.112097 0.001800 NO RMS Displacement 0.021347 0.001200 NO Predicted change in Energy=-7.556843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000092 0.012780 0.000128 2 6 0 0.004656 -0.009141 1.518187 3 7 0 1.267749 -0.008018 2.072006 4 6 0 1.650087 0.027101 3.426162 5 6 0 0.728155 0.049669 4.477975 6 6 0 1.208292 0.084605 5.778888 7 6 0 2.562140 0.096678 6.077284 8 6 0 3.466040 0.073025 5.019703 9 6 0 3.021283 0.038553 3.708039 10 1 0 3.738952 0.021585 2.894722 11 1 0 4.529622 0.080891 5.224837 12 1 0 2.904205 0.123559 7.102194 13 35 0 -0.059314 0.116532 7.219408 14 1 0 -0.328369 0.039416 4.267957 15 1 0 2.034598 -0.017745 1.417252 16 8 0 -1.019196 -0.005260 2.173051 17 1 0 -0.971621 -0.333645 -0.345184 18 1 0 0.149155 1.035800 -0.353895 19 1 0 0.782300 -0.617708 -0.427578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518224 0.000000 3 N 2.429100 1.379174 0.000000 4 C 3.802762 2.519747 1.407535 0.000000 5 C 4.536829 3.047500 2.466410 1.398848 0.000000 6 C 5.904186 4.428442 3.708516 2.394537 1.387129 7 C 6.595748 5.228507 4.210542 2.804484 2.433824 8 C 6.100314 4.924282 3.678039 2.416438 2.791062 9 C 4.783092 3.727971 2.398678 1.399916 2.418958 10 H 4.728551 3.980045 2.604723 2.155416 3.401819 11 H 6.915239 5.850016 4.537408 3.395563 3.874265 12 H 7.673758 6.293341 5.291323 3.885271 3.409865 13 Br 7.220268 5.702965 5.317176 4.161582 2.853075 14 H 4.280519 2.770289 2.715151 2.150129 1.077244 15 H 2.479745 2.032468 1.008392 2.045869 3.328567 16 O 2.400102 1.215374 2.289178 2.948967 2.892910 17 H 1.087713 2.128513 3.311135 4.607226 5.128258 18 H 1.092784 2.148831 2.868066 4.190358 4.965346 19 H 1.092056 2.181991 2.618263 4.002517 4.951037 6 7 8 9 10 6 C 0.000000 7 C 1.386394 0.000000 8 C 2.381999 1.391428 0.000000 9 C 2.752720 2.414024 1.385446 0.000000 10 H 3.837528 3.393999 2.143052 1.084814 0.000000 11 H 3.367227 2.144271 1.083212 2.139523 2.461324 12 H 2.151460 1.080821 2.157541 3.397238 4.290691 13 Br 1.919100 2.859522 4.155565 4.671816 5.756627 14 H 2.155523 3.410569 3.868306 3.396126 4.292923 15 H 4.440396 4.691192 3.877489 2.494879 2.255944 16 O 4.239321 5.298999 5.312900 4.322450 4.812640 17 H 6.513924 7.343073 6.974255 5.701791 5.728234 18 H 6.295837 6.932857 6.387818 5.073749 4.946593 19 H 6.260585 6.781696 6.111665 4.748373 4.493123 11 12 13 14 15 11 H 0.000000 12 H 2.483600 0.000000 13 Br 5.003790 2.965845 0.000000 14 H 4.951506 4.299943 2.964692 0.000000 15 H 4.553304 5.752804 6.169887 3.703160 0.000000 16 O 6.333262 6.301280 5.138281 2.206325 3.145957 17 H 7.839684 8.408002 7.632694 4.672688 3.499046 18 H 7.156996 8.000984 7.631738 4.752087 2.793173 19 H 6.817643 7.858080 7.728119 4.869646 2.309026 16 17 18 19 16 O 0.000000 17 H 2.540001 0.000000 18 H 2.972256 1.769631 0.000000 19 H 3.222383 1.778685 1.772115 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.576090 -0.787504 0.036333 2 6 0 -3.058724 -0.794807 -0.014200 3 7 0 -2.494929 0.463840 -0.022304 4 6 0 -1.137346 0.835355 -0.012353 5 6 0 -0.092679 -0.094937 -0.010505 6 6 0 1.212448 0.374798 0.000360 7 6 0 1.521804 1.726215 0.008107 8 6 0 0.471206 2.638525 0.005265 9 6 0 -0.844379 2.204252 -0.004900 10 1 0 -1.652124 2.928386 -0.005842 11 1 0 0.684926 3.700432 0.010284 12 1 0 2.549734 2.060088 0.015989 13 35 0 2.643161 -0.904260 0.003906 14 1 0 -0.311270 -1.149745 -0.017812 15 1 0 -3.143614 1.235882 -0.018948 16 8 0 -2.412088 -1.823839 -0.023649 17 1 0 -4.935604 -1.755870 -0.304454 18 1 0 -4.909571 -0.636583 1.065988 19 1 0 -5.009350 -0.001035 -0.585227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4183372 0.4022422 0.3140025 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 804.0650873301 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 371 RedAO= T EigKep= 1.17D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163643/Gau-439113.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000500 -0.000026 0.000012 Ang= -0.06 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94019545 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000551856 -0.001029067 0.000275396 2 6 0.000271949 0.000361146 0.000186934 3 7 0.000083473 -0.000105781 -0.000049022 4 6 -0.000085797 -0.000035907 0.000118960 5 6 -0.000007627 0.000020316 -0.000066143 6 6 0.000045485 -0.000016278 0.000103926 7 6 -0.000022481 0.000013839 -0.000013198 8 6 -0.000021385 -0.000074683 -0.000021730 9 6 0.000047300 0.000065620 -0.000048438 10 1 -0.000009555 -0.000035917 0.000011493 11 1 -0.000001129 0.000046738 0.000000873 12 1 -0.000005310 -0.000005882 0.000002310 13 35 0.000004784 -0.000004255 -0.000014298 14 1 0.000042555 0.000010833 0.000036138 15 1 -0.000023876 0.000000062 0.000019918 16 8 -0.000146452 0.000041935 -0.000220512 17 1 0.000129043 0.000191668 -0.000024816 18 1 0.000048395 0.000267424 -0.000072331 19 1 0.000202484 0.000288188 -0.000225458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029067 RMS 0.000193958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379892 RMS 0.000098186 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.15D-05 DEPred=-7.56D-06 R= 2.85D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 3.1461D-01 4.0170D-01 Trust test= 2.85D+00 RLast= 1.34D-01 DXMaxT set to 3.15D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00016 0.01574 0.01775 0.01950 0.01975 Eigenvalues --- 0.02118 0.02175 0.02189 0.02222 0.02233 Eigenvalues --- 0.02244 0.02259 0.02277 0.03928 0.07262 Eigenvalues --- 0.09667 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16123 0.16204 0.17354 0.18140 Eigenvalues --- 0.22001 0.22418 0.23502 0.23511 0.24997 Eigenvalues --- 0.24999 0.26647 0.28995 0.30718 0.31272 Eigenvalues --- 0.31962 0.35427 0.35604 0.35898 0.36289 Eigenvalues --- 0.40802 0.42443 0.42913 0.45277 0.46206 Eigenvalues --- 0.46508 0.46682 0.47951 0.48479 0.50155 Eigenvalues --- 0.97410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-9.28143013D-05. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 2.86237 -2.00000 0.13763 0.00000 Iteration 1 RMS(Cart)= 0.08230221 RMS(Int)= 0.02379170 Iteration 2 RMS(Cart)= 0.03030072 RMS(Int)= 0.00114137 Iteration 3 RMS(Cart)= 0.00119475 RMS(Int)= 0.00001932 Iteration 4 RMS(Cart)= 0.00000155 RMS(Int)= 0.00001928 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86903 0.00004 0.00088 -0.00113 -0.00025 2.86878 R2 2.05548 -0.00017 0.00216 0.00195 0.00411 2.05959 R3 2.06506 0.00028 -0.00090 -0.00159 -0.00249 2.06257 R4 2.06369 0.00007 0.00003 -0.00117 -0.00113 2.06255 R5 2.60626 0.00008 0.00032 0.00011 0.00043 2.60669 R6 2.29672 0.00000 -0.00002 0.00015 0.00013 2.29686 R7 2.65986 0.00010 -0.00025 0.00061 0.00035 2.66021 R8 1.90558 -0.00003 -0.00026 -0.00023 -0.00049 1.90510 R9 2.64344 -0.00000 0.00029 0.00088 0.00117 2.64461 R10 2.64546 0.00001 -0.00028 -0.00037 -0.00065 2.64481 R11 2.62129 0.00007 -0.00052 -0.00040 -0.00093 2.62037 R12 2.03570 -0.00005 0.00020 -0.00030 -0.00010 2.03560 R13 2.61991 -0.00004 0.00029 0.00023 0.00052 2.62043 R14 3.62657 -0.00001 0.00020 0.00020 0.00040 3.62698 R15 2.62942 -0.00000 -0.00012 -0.00034 -0.00046 2.62896 R16 2.04246 0.00000 -0.00002 0.00002 -0.00000 2.04245 R17 2.61811 -0.00002 0.00020 0.00026 0.00045 2.61857 R18 2.04697 -0.00000 -0.00001 -0.00002 -0.00004 2.04694 R19 2.05000 -0.00001 0.00007 0.00005 0.00012 2.05013 A1 1.89191 0.00014 -0.00095 -0.00220 -0.00320 1.88871 A2 1.91455 -0.00020 -0.00428 -0.00931 -0.01364 1.90091 A3 1.96171 0.00034 0.00366 0.01008 0.01375 1.97546 A4 1.89367 -0.00008 -0.00251 -0.00510 -0.00773 1.88594 A5 1.90890 0.00001 -0.00317 -0.00171 -0.00488 1.90402 A6 1.89205 -0.00022 0.00700 0.00771 0.01472 1.90677 A7 1.98708 0.00015 0.00216 0.00099 0.00311 1.99020 A8 2.13658 -0.00038 -0.00040 -0.00305 -0.00349 2.13309 A9 2.15933 0.00023 -0.00188 0.00188 -0.00004 2.15929 A10 2.25896 0.00015 -0.00108 0.00169 0.00061 2.25957 A11 2.02163 -0.00008 0.00072 -0.00080 -0.00009 2.02155 A12 2.00243 -0.00008 0.00031 -0.00095 -0.00065 2.00178 A13 2.14692 0.00018 -0.00103 0.00188 0.00085 2.14776 A14 2.04877 -0.00016 0.00093 -0.00138 -0.00045 2.04833 A15 2.08749 -0.00001 0.00010 -0.00050 -0.00040 2.08709 A16 2.06856 0.00000 -0.00009 0.00006 -0.00003 2.06853 A17 2.09398 0.00003 -0.00046 -0.00038 -0.00085 2.09314 A18 2.12065 -0.00003 0.00055 0.00032 0.00087 2.12151 A19 2.14133 -0.00001 0.00006 0.00021 0.00027 2.14160 A20 2.06662 -0.00001 0.00020 0.00023 0.00043 2.06705 A21 2.07523 0.00001 -0.00026 -0.00044 -0.00070 2.07453 A22 2.06080 -0.00000 0.00005 -0.00014 -0.00010 2.06071 A23 2.10990 -0.00001 -0.00006 0.00005 -0.00002 2.10989 A24 2.11248 0.00001 0.00002 0.00009 0.00011 2.11259 A25 2.10769 0.00002 -0.00013 -0.00004 -0.00017 2.10752 A26 2.08723 -0.00001 0.00019 0.00015 0.00034 2.08758 A27 2.08826 -0.00001 -0.00007 -0.00011 -0.00018 2.08808 A28 2.10049 0.00000 0.00001 0.00042 0.00042 2.10091 A29 2.09082 -0.00000 0.00008 -0.00015 -0.00007 2.09075 A30 2.09188 -0.00000 -0.00009 -0.00027 -0.00036 2.09152 D1 2.80143 0.00006 -0.09495 -0.17122 -0.26623 2.53521 D2 -0.36039 0.00012 -0.10097 -0.18109 -0.28210 -0.64249 D3 -1.41686 -0.00007 -0.10099 -0.18398 -0.28492 -1.70178 D4 1.70450 -0.00002 -0.10701 -0.19384 -0.30080 1.40371 D5 0.68943 -0.00027 -0.09265 -0.17399 -0.26666 0.42277 D6 -2.47240 -0.00021 -0.09868 -0.18386 -0.28253 -2.75493 D7 3.09381 0.00004 -0.01090 -0.01584 -0.02675 3.06706 D8 -0.02726 0.00003 -0.00777 -0.01203 -0.01982 -0.04708 D9 -0.02725 -0.00001 -0.00480 -0.00576 -0.01056 -0.03781 D10 3.13486 -0.00002 -0.00168 -0.00196 -0.00363 3.13124 D11 0.01644 -0.00001 -0.01337 -0.02070 -0.03407 -0.01763 D12 -3.12584 -0.00001 -0.01165 -0.01910 -0.03075 3.12659 D13 3.13769 0.00000 -0.01646 -0.02447 -0.04093 3.09676 D14 -0.00459 0.00001 -0.01474 -0.02287 -0.03761 -0.04220 D15 -3.14097 -0.00001 0.00243 0.00324 0.00567 -3.13530 D16 0.00102 -0.00000 0.00419 0.00506 0.00925 0.01027 D17 0.00132 -0.00001 0.00067 0.00161 0.00228 0.00360 D18 -3.13987 -0.00001 0.00243 0.00344 0.00586 -3.13401 D19 3.14141 0.00001 -0.00242 -0.00301 -0.00542 3.13599 D20 0.00115 -0.00001 -0.00124 -0.00212 -0.00336 -0.00221 D21 -0.00084 0.00001 -0.00076 -0.00147 -0.00223 -0.00307 D22 -3.14110 -0.00001 0.00042 -0.00058 -0.00017 -3.14126 D23 -0.00114 0.00001 -0.00042 -0.00090 -0.00132 -0.00246 D24 3.14098 0.00001 -0.00060 -0.00096 -0.00156 3.13942 D25 3.14005 0.00001 -0.00221 -0.00276 -0.00496 3.13509 D26 -0.00102 0.00000 -0.00239 -0.00281 -0.00520 -0.00622 D27 0.00043 -0.00001 0.00023 0.00001 0.00024 0.00067 D28 -3.14103 -0.00001 0.00004 0.00039 0.00043 -3.14060 D29 3.14149 -0.00000 0.00042 0.00007 0.00048 -3.14121 D30 0.00004 -0.00000 0.00022 0.00045 0.00067 0.00071 D31 0.00010 0.00000 -0.00030 0.00017 -0.00014 -0.00004 D32 -3.14066 -0.00002 0.00149 0.00173 0.00322 -3.13744 D33 3.14155 0.00000 -0.00011 -0.00022 -0.00033 3.14123 D34 0.00079 -0.00002 0.00169 0.00134 0.00303 0.00383 D35 0.00012 -0.00000 0.00058 0.00057 0.00114 0.00126 D36 3.14037 0.00001 -0.00060 -0.00032 -0.00092 3.13945 D37 3.14087 0.00002 -0.00122 -0.00100 -0.00222 3.13866 D38 -0.00205 0.00003 -0.00240 -0.00188 -0.00428 -0.00633 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.570485 0.001800 NO RMS Displacement 0.108867 0.001200 NO Predicted change in Energy=-6.735875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002350 0.033432 -0.001642 2 6 0 0.009286 -0.023328 1.515373 3 7 0 1.271485 -0.021201 2.071789 4 6 0 1.652000 0.015924 3.426600 5 6 0 0.729597 0.079842 4.477119 6 6 0 1.209063 0.119856 5.777610 7 6 0 2.562559 0.096250 6.078194 8 6 0 3.466472 0.030409 5.022731 9 6 0 3.022156 -0.010248 3.710841 10 1 0 3.740198 -0.059472 2.899079 11 1 0 4.529539 0.006771 5.229212 12 1 0 2.903923 0.127827 7.103204 13 35 0 -0.058012 0.211164 7.216342 14 1 0 -0.326422 0.093188 4.265008 15 1 0 2.039394 -0.025461 1.418620 16 8 0 -1.015885 -0.029336 2.168286 17 1 0 -0.839016 -0.558935 -0.360888 18 1 0 -0.152733 1.066983 -0.316312 19 1 0 0.922689 -0.344990 -0.450028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518092 0.000000 3 N 2.431626 1.379402 0.000000 4 C 3.804536 2.520484 1.407722 0.000000 5 C 4.537658 3.049824 2.467684 1.399465 0.000000 6 C 5.904522 4.430195 3.709030 2.394628 1.386639 7 C 6.597197 5.229993 4.210931 2.804731 2.433816 8 C 6.102824 4.925096 3.678136 2.416640 2.791169 9 C 4.785777 3.727953 2.398219 1.399573 2.418910 10 H 4.732263 3.979403 2.603923 2.155118 3.401961 11 H 6.917946 5.850316 4.537071 3.395545 3.874345 12 H 7.675081 6.294889 5.291710 3.885518 3.409739 13 Br 7.220424 5.706186 5.318644 4.162259 2.853229 14 H 4.279715 2.772502 2.715990 2.150128 1.077193 15 H 2.483980 2.032413 1.008133 2.045427 3.328825 16 O 2.397776 1.215445 2.289419 2.950087 2.896435 17 H 1.089887 2.127639 3.265163 4.569539 5.125904 18 H 1.091465 2.137779 2.985895 4.286161 4.972920 19 H 1.091456 2.191021 2.566332 3.961111 4.949196 6 7 8 9 10 6 C 0.000000 7 C 1.386672 0.000000 8 C 2.381961 1.391185 0.000000 9 C 2.752411 2.413904 1.385686 0.000000 10 H 3.837284 3.393797 2.143106 1.084881 0.000000 11 H 3.367357 2.144246 1.083193 2.139614 2.461091 12 H 2.151700 1.080820 2.157387 3.397230 4.290583 13 Br 1.919314 2.859367 4.155309 4.671723 5.756597 14 H 2.155548 3.410845 3.868349 3.395699 4.292606 15 H 4.439748 4.690431 3.876762 2.494059 2.255139 16 O 4.242626 5.301737 5.314409 4.322686 4.811995 17 H 6.506654 7.311754 6.918663 5.638145 5.643230 18 H 6.315649 7.014616 6.532878 5.240067 5.173253 19 H 6.251525 6.745484 6.046722 4.672542 4.385932 11 12 13 14 15 11 H 0.000000 12 H 2.483773 0.000000 13 Br 5.003608 2.965267 0.000000 14 H 4.951517 4.300196 2.965861 0.000000 15 H 4.552194 5.751991 6.169982 3.703119 0.000000 16 O 6.334217 6.304206 5.143756 2.210569 3.145909 17 H 7.771140 8.378180 7.656202 4.699674 3.425855 18 H 7.334886 8.079256 7.581706 4.686890 3.001473 19 H 6.736978 7.823053 7.748826 4.897331 2.200222 16 17 18 19 16 O 0.000000 17 H 2.590073 0.000000 18 H 2.849592 1.765384 0.000000 19 H 3.273114 1.776885 1.779909 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.575901 -0.787807 0.077214 2 6 0 -3.061613 -0.790498 -0.030165 3 7 0 -2.495137 0.467120 -0.014353 4 6 0 -1.136777 0.836629 -0.012923 5 6 0 -0.092286 -0.094777 -0.007904 6 6 0 1.212692 0.373971 0.000767 7 6 0 1.523375 1.725390 0.001783 8 6 0 0.473727 2.638398 -0.005465 9 6 0 -0.842376 2.204888 -0.013497 10 1 0 -1.649432 2.929881 -0.017072 11 1 0 0.687989 3.700183 -0.008768 12 1 0 2.551624 2.058318 0.007722 13 35 0 2.643262 -0.905530 0.011309 14 1 0 -0.312459 -1.149208 -0.014516 15 1 0 -3.141788 1.239638 0.022957 16 8 0 -2.417665 -1.819918 -0.084316 17 1 0 -4.961549 -1.610912 -0.524140 18 1 0 -4.857217 -0.967279 1.116419 19 1 0 -5.029110 0.145270 -0.262263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4176151 0.4019659 0.3138731 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 803.9470209949 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 371 RedAO= T EigKep= 1.21D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163643/Gau-439113.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002526 -0.000122 0.000243 Ang= -0.29 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94024162 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 -0.001504831 -0.003619888 0.000873492 2 6 0.001235509 0.002373895 0.000643908 3 7 -0.000027683 -0.000232802 -0.000106608 4 6 -0.000436035 -0.000343850 0.000546598 5 6 0.000139870 -0.000187972 -0.000821511 6 6 0.000139214 -0.000005884 0.000516097 7 6 -0.000166086 0.000057633 -0.000070652 8 6 -0.000031872 -0.000258870 -0.000186809 9 6 0.000308248 0.000324853 -0.000039264 10 1 -0.000041076 -0.000126251 0.000045182 11 1 0.000007992 0.000173759 0.000011968 12 1 -0.000019363 -0.000029161 0.000003247 13 35 0.000008491 -0.000028310 -0.000084228 14 1 -0.000071301 0.000103098 0.000062690 15 1 -0.000095690 -0.000030454 0.000105333 16 8 -0.000201356 -0.000517738 -0.000454812 17 1 0.000312356 0.000806249 -0.000119070 18 1 0.000356049 0.000506312 -0.000412975 19 1 0.000087562 0.001035380 -0.000512587 ------------------------------------------------------------------- Cartesian Forces: Max 0.003619888 RMS 0.000713417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001148207 RMS 0.000316053 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -4.62D-05 DEPred=-6.74D-05 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 6.93D-01 DXNew= 5.2911D-01 2.0796D+00 Trust test= 6.85D-01 RLast= 6.93D-01 DXMaxT set to 5.29D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00024 0.01587 0.01777 0.01950 0.02071 Eigenvalues --- 0.02119 0.02176 0.02189 0.02222 0.02234 Eigenvalues --- 0.02244 0.02259 0.02281 0.04281 0.07365 Eigenvalues --- 0.09781 0.15993 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16150 0.16206 0.17353 0.18381 Eigenvalues --- 0.22003 0.22630 0.23508 0.23535 0.24998 Eigenvalues --- 0.25033 0.27742 0.29081 0.30727 0.31182 Eigenvalues --- 0.32184 0.35427 0.35605 0.35898 0.36359 Eigenvalues --- 0.40763 0.42453 0.42900 0.45158 0.46207 Eigenvalues --- 0.46597 0.46696 0.47960 0.48652 0.49953 Eigenvalues --- 0.97415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.41081589D-05. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.93016 0.43282 -0.36298 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00725006 RMS(Int)= 0.00002642 Iteration 2 RMS(Cart)= 0.00005103 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86878 0.00013 0.00018 -0.00018 0.00001 2.86878 R2 2.05959 -0.00064 0.00015 -0.00036 -0.00021 2.05937 R3 2.06257 0.00055 -0.00001 0.00063 0.00062 2.06319 R4 2.06255 -0.00007 0.00008 -0.00020 -0.00012 2.06243 R5 2.60669 -0.00027 0.00003 -0.00060 -0.00057 2.60612 R6 2.29686 -0.00007 -0.00001 -0.00002 -0.00004 2.29682 R7 2.66021 -0.00007 -0.00007 -0.00024 -0.00032 2.65989 R8 1.90510 -0.00014 -0.00002 -0.00012 -0.00014 1.90496 R9 2.64461 -0.00045 -0.00002 -0.00058 -0.00061 2.64400 R10 2.64481 0.00013 -0.00001 0.00014 0.00013 2.64494 R11 2.62037 0.00028 -0.00004 0.00023 0.00019 2.62056 R12 2.03560 0.00006 0.00005 0.00020 0.00024 2.03584 R13 2.62043 -0.00013 0.00002 -0.00008 -0.00006 2.62037 R14 3.62698 -0.00007 0.00001 -0.00018 -0.00017 3.62681 R15 2.62896 0.00013 0.00001 0.00016 0.00017 2.62913 R16 2.04245 -0.00000 -0.00000 -0.00000 -0.00001 2.04245 R17 2.61857 -0.00012 0.00001 -0.00011 -0.00010 2.61847 R18 2.04694 0.00001 0.00000 0.00001 0.00001 2.04695 R19 2.05013 -0.00006 0.00001 -0.00006 -0.00006 2.05007 A1 1.88871 0.00059 0.00001 0.00158 0.00159 1.89030 A2 1.90091 -0.00013 0.00013 0.00028 0.00041 1.90132 A3 1.97546 0.00080 -0.00026 0.00116 0.00091 1.97636 A4 1.88594 -0.00033 0.00005 -0.00085 -0.00080 1.88514 A5 1.90402 -0.00003 -0.00029 0.00123 0.00093 1.90495 A6 1.90677 -0.00094 0.00038 -0.00345 -0.00307 1.90370 A7 1.99020 0.00115 0.00020 0.00233 0.00250 1.99270 A8 2.13309 -0.00111 0.00017 -0.00147 -0.00131 2.13178 A9 2.15929 -0.00002 -0.00037 -0.00056 -0.00094 2.15835 A10 2.25957 -0.00055 -0.00025 -0.00212 -0.00237 2.25720 A11 2.02155 0.00029 0.00015 0.00113 0.00128 2.02282 A12 2.00178 0.00026 0.00011 0.00106 0.00116 2.00294 A13 2.14776 -0.00030 -0.00026 -0.00123 -0.00149 2.14628 A14 2.04833 0.00011 0.00021 0.00075 0.00097 2.04930 A15 2.08709 0.00019 0.00005 0.00047 0.00052 2.08761 A16 2.06853 -0.00002 -0.00001 -0.00008 -0.00010 2.06843 A17 2.09314 0.00009 -0.00003 0.00020 0.00016 2.09330 A18 2.12151 -0.00007 0.00005 -0.00011 -0.00006 2.12145 A19 2.14160 -0.00010 -0.00001 -0.00022 -0.00022 2.14138 A20 2.06705 -0.00004 0.00001 -0.00007 -0.00006 2.06700 A21 2.07453 0.00014 -0.00000 0.00028 0.00028 2.07481 A22 2.06071 0.00005 0.00002 0.00018 0.00020 2.06091 A23 2.10989 -0.00005 -0.00001 -0.00013 -0.00014 2.10975 A24 2.11259 -0.00001 -0.00000 -0.00006 -0.00006 2.11253 A25 2.10752 0.00001 -0.00001 0.00000 -0.00001 2.10751 A26 2.08758 -0.00002 0.00001 -0.00006 -0.00005 2.08753 A27 2.08808 0.00001 -0.00000 0.00006 0.00006 2.08814 A28 2.10091 -0.00014 -0.00003 -0.00036 -0.00039 2.10053 A29 2.09075 0.00007 0.00002 0.00017 0.00019 2.09094 A30 2.09152 0.00007 0.00001 0.00019 0.00020 2.09172 D1 2.53521 0.00001 0.00005 -0.00434 -0.00430 2.53091 D2 -0.64249 0.00065 -0.00051 0.00458 0.00407 -0.63842 D3 -1.70178 -0.00013 0.00017 -0.00432 -0.00415 -1.70593 D4 1.40371 0.00051 -0.00038 0.00461 0.00422 1.40793 D5 0.42277 -0.00088 0.00057 -0.00774 -0.00717 0.41560 D6 -2.75493 -0.00024 0.00002 0.00118 0.00120 -2.75373 D7 3.06706 0.00063 -0.00054 0.01408 0.01355 3.08061 D8 -0.04708 0.00048 -0.00038 0.01060 0.01022 -0.03686 D9 -0.03781 0.00001 0.00001 0.00503 0.00504 -0.03277 D10 3.13124 -0.00014 0.00018 0.00154 0.00171 3.13295 D11 -0.01763 0.00005 -0.00025 0.00226 0.00201 -0.01562 D12 3.12659 0.00005 -0.00015 0.00221 0.00206 3.12865 D13 3.09676 0.00019 -0.00041 0.00572 0.00531 3.10207 D14 -0.04220 0.00020 -0.00031 0.00567 0.00536 -0.03684 D15 -3.13530 -0.00003 0.00009 -0.00035 -0.00026 -3.13557 D16 0.01027 -0.00004 0.00018 -0.00093 -0.00075 0.00952 D17 0.00360 -0.00004 -0.00002 -0.00030 -0.00031 0.00329 D18 -3.13401 -0.00005 0.00008 -0.00088 -0.00080 -3.13481 D19 3.13599 0.00001 -0.00010 0.00029 0.00019 3.13618 D20 -0.00221 -0.00004 -0.00000 -0.00055 -0.00055 -0.00276 D21 -0.00307 0.00002 0.00000 0.00024 0.00024 -0.00283 D22 -3.14126 -0.00003 0.00010 -0.00059 -0.00050 3.14142 D23 -0.00246 0.00003 0.00000 0.00025 0.00025 -0.00221 D24 3.13942 0.00003 -0.00001 0.00037 0.00035 3.13977 D25 3.13509 0.00005 -0.00009 0.00084 0.00074 3.13583 D26 -0.00622 0.00004 -0.00011 0.00096 0.00085 -0.00538 D27 0.00067 -0.00001 0.00003 -0.00013 -0.00010 0.00057 D28 -3.14060 -0.00001 -0.00002 0.00001 -0.00001 -3.14060 D29 -3.14121 -0.00001 0.00005 -0.00025 -0.00020 -3.14141 D30 0.00071 -0.00001 -0.00000 -0.00011 -0.00011 0.00060 D31 -0.00004 -0.00000 -0.00005 0.00006 0.00002 -0.00002 D32 -3.13744 -0.00007 0.00008 -0.00105 -0.00097 -3.13841 D33 3.14123 -0.00000 0.00000 -0.00008 -0.00008 3.14115 D34 0.00383 -0.00007 0.00013 -0.00119 -0.00106 0.00276 D35 0.00126 -0.00000 0.00003 -0.00012 -0.00009 0.00117 D36 3.13945 0.00005 -0.00006 0.00071 0.00065 3.14010 D37 3.13866 0.00006 -0.00009 0.00099 0.00090 3.13956 D38 -0.00633 0.00011 -0.00019 0.00182 0.00164 -0.00470 Item Value Threshold Converged? Maximum Force 0.001148 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.029752 0.001800 NO RMS Displacement 0.007268 0.001200 NO Predicted change in Energy=-2.187012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001287 0.028085 -0.000542 2 6 0 0.012057 -0.013079 1.516937 3 7 0 1.275067 -0.014325 2.070764 4 6 0 1.655032 0.019342 3.425644 5 6 0 0.730876 0.080246 4.474372 6 6 0 1.208070 0.116728 5.775911 7 6 0 2.561080 0.092721 6.078504 8 6 0 3.466905 0.030068 5.024367 9 6 0 3.024883 -0.007107 3.711655 10 1 0 3.744146 -0.054479 2.900903 11 1 0 4.529644 0.007120 5.232649 12 1 0 2.900715 0.121504 7.104167 13 35 0 -0.061600 0.203332 7.212527 14 1 0 -0.324899 0.094519 4.260457 15 1 0 2.042460 -0.021554 1.417129 16 8 0 -1.011216 -0.013592 2.172814 17 1 0 -0.845337 -0.565136 -0.351648 18 1 0 -0.154714 1.058979 -0.325702 19 1 0 0.916759 -0.354696 -0.449771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518096 0.000000 3 N 2.433348 1.379101 0.000000 4 C 3.805551 2.518647 1.407554 0.000000 5 C 4.534714 3.044968 2.466256 1.399144 0.000000 6 C 5.902356 4.425625 3.708069 2.394371 1.386741 7 C 6.597325 5.226529 4.210376 2.804277 2.433730 8 C 6.105577 4.923404 3.678301 2.416385 2.791213 9 C 4.789504 3.727458 2.398840 1.399641 2.419057 10 H 4.738509 3.980649 2.605205 2.155272 3.402022 11 H 6.922142 5.849403 4.537648 3.395410 3.874399 12 H 7.675104 6.291232 5.291156 3.885060 3.409652 13 Br 7.215449 5.700176 5.317121 4.161870 2.853184 14 H 4.273786 2.766228 2.714128 2.150044 1.077322 15 H 2.487801 2.032872 1.008059 2.045949 3.328266 16 O 2.396908 1.215427 2.288559 2.946107 2.888054 17 H 1.089774 2.128732 3.266127 4.567428 5.117756 18 H 1.091793 2.138326 2.989866 4.292857 4.978242 19 H 1.091392 2.191604 2.568527 3.962801 4.946808 6 7 8 9 10 6 C 0.000000 7 C 1.386642 0.000000 8 C 2.382155 1.391276 0.000000 9 C 2.752689 2.413928 1.385633 0.000000 10 H 3.837533 3.393885 2.143154 1.084851 0.000000 11 H 3.367491 2.144304 1.083199 2.139609 2.461268 12 H 2.151589 1.080817 2.157429 3.397219 4.290661 13 Br 1.919226 2.859492 4.155528 4.671912 5.756758 14 H 2.155711 3.410891 3.868526 3.395961 4.292751 15 H 4.440080 4.691529 3.878644 2.496040 2.257965 16 O 4.233736 5.294054 5.309127 4.319510 4.810951 17 H 6.498338 7.306388 6.917459 5.639187 5.648293 18 H 6.322554 7.023036 6.542019 5.248488 5.181880 19 H 6.250297 6.747024 6.051237 4.677870 4.394458 11 12 13 14 15 11 H 0.000000 12 H 2.483762 0.000000 13 Br 5.003792 2.965425 0.000000 14 H 4.951705 4.300233 2.965786 0.000000 15 H 4.554679 5.753214 6.169626 3.701672 0.000000 16 O 6.329624 6.296006 5.132985 2.200220 3.145800 17 H 7.771889 8.372189 7.643397 4.688017 3.429785 18 H 7.344717 8.088106 7.587206 4.689562 3.005425 19 H 6.743422 7.824629 7.744636 4.891804 2.205334 16 17 18 19 16 O 0.000000 17 H 2.589329 0.000000 18 H 2.850717 1.765045 0.000000 19 H 3.272826 1.777329 1.778180 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.573572 -0.794077 0.064117 2 6 0 -3.058081 -0.789733 -0.024665 3 7 0 -2.495202 0.469200 -0.011364 4 6 0 -1.137149 0.839197 -0.010928 5 6 0 -0.093917 -0.093141 -0.006699 6 6 0 1.211634 0.374334 0.000705 7 6 0 1.523362 1.725481 0.001493 8 6 0 0.474533 2.639574 -0.004778 9 6 0 -0.841945 2.207352 -0.011627 10 1 0 -1.648422 2.932946 -0.015063 11 1 0 0.689877 3.701149 -0.007318 12 1 0 2.551917 2.057468 0.006436 13 35 0 2.640794 -0.906624 0.009574 14 1 0 -0.315113 -1.147495 -0.012473 15 1 0 -3.143024 1.240838 0.021564 16 8 0 -2.410162 -1.816978 -0.071895 17 1 0 -4.949417 -1.620317 -0.538938 18 1 0 -4.867284 -0.971694 1.100552 19 1 0 -5.027785 0.136425 -0.280838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4162087 0.4026750 0.3142084 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 804.1526218001 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 371 RedAO= T EigKep= 1.19D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163643/Gau-439113.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000017 0.000036 -0.000050 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94027137 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001072501 -0.002638302 0.000703374 2 6 0.000955704 0.001232598 0.000377094 3 7 -0.000008406 -0.000106340 -0.000271082 4 6 -0.000335813 -0.000142770 0.000439422 5 6 0.000012909 -0.000145419 -0.000347103 6 6 0.000194102 -0.000044588 0.000405675 7 6 -0.000144806 0.000050882 -0.000037569 8 6 -0.000044810 -0.000208776 -0.000138000 9 6 0.000211157 0.000262233 -0.000070531 10 1 -0.000035784 -0.000084632 0.000026870 11 1 0.000000959 0.000126633 0.000013542 12 1 -0.000002593 -0.000015402 0.000007223 13 35 0.000011438 -0.000021932 -0.000057427 14 1 0.000110881 0.000108271 0.000115061 15 1 -0.000047642 -0.000070414 0.000040366 16 8 -0.000494448 -0.000195967 -0.000503930 17 1 0.000312808 0.000690251 0.000045189 18 1 0.000251428 0.000386212 -0.000318234 19 1 0.000125416 0.000817460 -0.000429940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002638302 RMS 0.000504661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977388 RMS 0.000242412 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.98D-05 DEPred=-2.19D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 8.8986D-01 7.0432D-02 Trust test= 1.36D+00 RLast= 2.35D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00024 0.01388 0.01715 0.01828 0.01954 Eigenvalues --- 0.02123 0.02173 0.02189 0.02222 0.02231 Eigenvalues --- 0.02244 0.02259 0.02265 0.03894 0.07310 Eigenvalues --- 0.08618 0.15891 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16199 0.17202 0.17362 Eigenvalues --- 0.22003 0.23016 0.23508 0.23599 0.24897 Eigenvalues --- 0.25004 0.25120 0.30334 0.30692 0.31195 Eigenvalues --- 0.33462 0.35435 0.35604 0.35895 0.35980 Eigenvalues --- 0.39785 0.42640 0.43135 0.46007 0.46200 Eigenvalues --- 0.46642 0.47525 0.47898 0.48753 0.52765 Eigenvalues --- 0.97709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-5.49609349D-05. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.63965 -0.36035 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.04365365 RMS(Int)= 0.00227125 Iteration 2 RMS(Cart)= 0.00242077 RMS(Int)= 0.00001433 Iteration 3 RMS(Cart)= 0.00000620 RMS(Int)= 0.00001358 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86878 -0.00002 -0.00008 -0.00051 -0.00058 2.86820 R2 2.05937 -0.00063 0.00106 -0.00094 0.00012 2.05949 R3 2.06319 0.00042 0.00034 0.00030 0.00065 2.06384 R4 2.06243 -0.00000 -0.00065 0.00015 -0.00050 2.06193 R5 2.60612 -0.00002 -0.00098 0.00004 -0.00094 2.60518 R6 2.29682 0.00014 -0.00002 0.00042 0.00039 2.29722 R7 2.65989 0.00033 -0.00051 0.00139 0.00088 2.66077 R8 1.90496 -0.00006 -0.00046 -0.00004 -0.00050 1.90445 R9 2.64400 -0.00009 -0.00079 0.00036 -0.00043 2.64357 R10 2.64494 0.00010 0.00002 0.00017 0.00019 2.64513 R11 2.62056 0.00027 0.00005 0.00050 0.00055 2.62111 R12 2.03584 -0.00013 0.00045 -0.00063 -0.00018 2.03567 R13 2.62037 -0.00016 0.00007 -0.00033 -0.00026 2.62012 R14 3.62681 -0.00005 -0.00019 -0.00018 -0.00036 3.62645 R15 2.62913 0.00003 0.00018 -0.00009 0.00009 2.62922 R16 2.04245 0.00001 -0.00001 0.00004 0.00003 2.04247 R17 2.61847 -0.00009 -0.00004 -0.00015 -0.00018 2.61828 R18 2.04695 0.00000 0.00001 -0.00001 0.00001 2.04696 R19 2.05007 -0.00004 -0.00007 -0.00005 -0.00011 2.04996 A1 1.89030 0.00029 0.00203 0.00012 0.00210 1.89240 A2 1.90132 -0.00010 -0.00409 -0.00020 -0.00431 1.89702 A3 1.97636 0.00066 0.00676 0.00270 0.00944 1.98581 A4 1.88514 -0.00022 -0.00439 -0.00137 -0.00580 1.87934 A5 1.90495 0.00005 0.00010 0.00135 0.00140 1.90635 A6 1.90370 -0.00073 -0.00084 -0.00275 -0.00357 1.90012 A7 1.99270 0.00039 0.00613 -0.00014 0.00594 1.99864 A8 2.13178 -0.00098 -0.00388 -0.00307 -0.00699 2.12479 A9 2.15835 0.00060 -0.00190 0.00320 0.00126 2.15961 A10 2.25720 0.00041 -0.00453 0.00452 -0.00002 2.25718 A11 2.02282 -0.00021 0.00252 -0.00225 0.00027 2.02309 A12 2.00294 -0.00020 0.00209 -0.00218 -0.00011 2.00283 A13 2.14628 0.00048 -0.00267 0.00368 0.00101 2.14728 A14 2.04930 -0.00044 0.00178 -0.00295 -0.00118 2.04812 A15 2.08761 -0.00004 0.00089 -0.00072 0.00017 2.08778 A16 2.06843 0.00001 -0.00020 0.00018 -0.00002 2.06842 A17 2.09330 0.00009 0.00002 0.00045 0.00046 2.09376 A18 2.12145 -0.00010 0.00018 -0.00063 -0.00045 2.12100 A19 2.14138 -0.00003 -0.00035 0.00014 -0.00021 2.14117 A20 2.06700 -0.00004 0.00004 -0.00015 -0.00011 2.06688 A21 2.07481 0.00007 0.00031 0.00001 0.00032 2.07513 A22 2.06091 0.00001 0.00036 -0.00019 0.00017 2.06108 A23 2.10975 -0.00001 -0.00028 0.00019 -0.00009 2.10966 A24 2.11253 0.00000 -0.00009 0.00001 -0.00008 2.11245 A25 2.10751 0.00004 -0.00009 0.00008 -0.00000 2.10751 A26 2.08753 -0.00004 0.00003 -0.00017 -0.00014 2.08739 A27 2.08814 -0.00000 0.00006 0.00009 0.00014 2.08829 A28 2.10053 0.00001 -0.00062 0.00051 -0.00012 2.10041 A29 2.09094 -0.00002 0.00036 -0.00036 -0.00000 2.09094 A30 2.09172 0.00000 0.00027 -0.00015 0.00012 2.09184 D1 2.53091 0.00010 -0.10453 -0.01851 -0.12303 2.40788 D2 -0.63842 0.00042 -0.09351 -0.01888 -0.11240 -0.75081 D3 -1.70593 -0.00005 -0.11096 -0.02019 -0.13113 -1.83705 D4 1.40793 0.00026 -0.09994 -0.02056 -0.12049 1.28744 D5 0.41560 -0.00060 -0.11043 -0.02205 -0.13250 0.28310 D6 -2.75373 -0.00029 -0.09941 -0.02242 -0.12186 -2.87559 D7 3.08061 0.00034 0.01745 0.00701 0.02448 3.10508 D8 -0.03686 0.00023 0.01330 0.00218 0.01550 -0.02135 D9 -0.03277 0.00004 0.00627 0.00750 0.01375 -0.01902 D10 3.13295 -0.00006 0.00212 0.00267 0.00478 3.13773 D11 -0.01562 0.00005 -0.00825 0.00252 -0.00573 -0.02135 D12 3.12865 0.00004 -0.00696 0.00126 -0.00570 3.12296 D13 3.10207 0.00016 -0.00414 0.00730 0.00316 3.10523 D14 -0.03684 0.00015 -0.00284 0.00604 0.00320 -0.03365 D15 -3.13557 -0.00005 0.00151 -0.00295 -0.00144 -3.13700 D16 0.00952 -0.00006 0.00183 -0.00355 -0.00172 0.00779 D17 0.00329 -0.00004 0.00019 -0.00167 -0.00147 0.00182 D18 -3.13481 -0.00005 0.00051 -0.00227 -0.00176 -3.13657 D19 3.13618 0.00004 -0.00157 0.00234 0.00077 3.13695 D20 -0.00276 -0.00001 -0.00231 0.00109 -0.00122 -0.00397 D21 -0.00283 0.00003 -0.00032 0.00112 0.00080 -0.00203 D22 3.14142 -0.00002 -0.00106 -0.00013 -0.00118 3.14024 D23 -0.00221 0.00004 0.00002 0.00138 0.00140 -0.00081 D24 3.13977 0.00002 0.00014 0.00069 0.00083 3.14060 D25 3.13583 0.00004 -0.00030 0.00200 0.00170 3.13753 D26 -0.00538 0.00003 -0.00018 0.00131 0.00112 -0.00425 D27 0.00057 -0.00001 -0.00011 -0.00048 -0.00060 -0.00003 D28 -3.14060 -0.00002 0.00014 -0.00069 -0.00055 -3.14115 D29 -3.14141 -0.00000 -0.00023 0.00021 -0.00002 -3.14144 D30 0.00060 -0.00000 0.00002 0.00001 0.00003 0.00063 D31 -0.00002 -0.00000 -0.00002 -0.00011 -0.00013 -0.00015 D32 -3.13841 -0.00005 -0.00078 -0.00081 -0.00159 -3.14000 D33 3.14115 -0.00000 -0.00027 0.00009 -0.00018 3.14097 D34 0.00276 -0.00005 -0.00103 -0.00061 -0.00164 0.00112 D35 0.00117 -0.00000 0.00023 -0.00022 0.00002 0.00119 D36 3.14010 0.00004 0.00097 0.00103 0.00200 -3.14108 D37 3.13956 0.00004 0.00100 0.00048 0.00147 3.14103 D38 -0.00470 0.00009 0.00173 0.00173 0.00346 -0.00124 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.227454 0.001800 NO RMS Displacement 0.043708 0.001200 NO Predicted change in Energy=-2.638216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002690 0.021420 -0.002396 2 6 0 0.016854 0.008772 1.515211 3 7 0 1.278440 -0.001269 2.070949 4 6 0 1.656378 0.025633 3.427029 5 6 0 0.732219 0.094623 4.474947 6 6 0 1.208754 0.121559 5.777270 7 6 0 2.561097 0.081967 6.080587 8 6 0 3.467073 0.012420 5.026950 9 6 0 3.025763 -0.016400 3.713891 10 1 0 3.744921 -0.071193 2.903594 11 1 0 4.529361 -0.021183 5.236098 12 1 0 2.900276 0.104114 7.106581 13 35 0 -0.061149 0.217892 7.212803 14 1 0 -0.323109 0.122546 4.260647 15 1 0 2.046772 -0.018539 1.419016 16 8 0 -1.008400 0.025463 2.168163 17 1 0 -0.777953 -0.664823 -0.342659 18 1 0 -0.275077 1.023521 -0.340567 19 1 0 0.949111 -0.257848 -0.456974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517786 0.000000 3 N 2.437328 1.378603 0.000000 4 C 3.809656 2.518604 1.408017 0.000000 5 C 4.537847 3.046171 2.467136 1.398915 0.000000 6 C 5.906113 4.427019 3.709011 2.394411 1.387031 7 C 6.601466 5.226967 4.210622 2.804116 2.433728 8 C 6.110128 4.923041 3.678076 2.416307 2.791217 9 C 4.794137 3.726709 2.398463 1.399740 2.419065 10 H 4.743199 3.979006 2.604172 2.155313 3.401914 11 H 6.926985 5.848813 4.537295 3.395431 3.874409 12 H 7.679297 6.291790 5.291412 3.884913 3.409700 13 Br 7.218110 5.701961 5.318006 4.161604 2.853153 14 H 4.276264 2.768742 2.715707 2.150041 1.077228 15 H 2.494454 2.032380 1.007794 2.046087 3.328599 16 O 2.392237 1.215635 2.289062 2.947165 2.890639 17 H 1.089835 2.130054 3.239531 4.540181 5.105557 18 H 1.092135 2.135147 3.046149 4.349836 5.006664 19 H 1.091126 2.197659 2.562164 3.958038 4.949255 6 7 8 9 10 6 C 0.000000 7 C 1.386506 0.000000 8 C 2.382204 1.391324 0.000000 9 C 2.752832 2.413885 1.385535 0.000000 10 H 3.837618 3.393845 2.143089 1.084792 0.000000 11 H 3.367443 2.144264 1.083202 2.139612 2.461386 12 H 2.151422 1.080831 2.157436 3.397148 4.290601 13 Br 1.919033 2.859468 4.155541 4.671862 5.756650 14 H 2.155632 3.410641 3.868440 3.396055 4.292784 15 H 4.440302 4.690936 3.877551 2.494971 2.256203 16 O 4.236822 5.296373 5.310621 4.320359 4.810848 17 H 6.482202 7.277709 6.878343 5.598599 5.598834 18 H 6.359499 7.082488 6.620896 5.330630 5.280470 19 H 6.251173 6.741934 6.040414 4.665501 4.375478 11 12 13 14 15 11 H 0.000000 12 H 2.483611 0.000000 13 Br 5.003728 2.965513 0.000000 14 H 4.951628 4.299987 2.965289 0.000000 15 H 4.553391 5.752557 6.169862 3.702851 0.000000 16 O 6.330971 6.298564 5.136410 2.203982 3.145987 17 H 7.726861 8.343369 7.640550 4.692255 3.391202 18 H 7.434596 8.147895 7.599224 4.688841 3.094027 19 H 6.729432 7.819554 7.750640 4.900937 2.186656 16 17 18 19 16 O 0.000000 17 H 2.614159 0.000000 18 H 2.797786 1.761645 0.000000 19 H 3.286861 1.778045 1.775977 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.576170 -0.795441 0.042947 2 6 0 -3.059617 -0.785399 -0.017387 3 7 0 -2.494851 0.472113 -0.001602 4 6 0 -1.135751 0.840009 -0.004914 5 6 0 -0.093267 -0.092824 -0.001290 6 6 0 1.212860 0.373959 0.000547 7 6 0 1.525098 1.724847 -0.002009 8 6 0 0.476742 2.639566 -0.006636 9 6 0 -0.839905 2.208122 -0.008797 10 1 0 -1.646011 2.934034 -0.012887 11 1 0 0.692834 3.700989 -0.010215 12 1 0 2.553841 2.056334 -0.000887 13 35 0 2.640975 -0.907887 0.007200 14 1 0 -0.314635 -1.147060 -0.002980 15 1 0 -3.141114 1.244829 0.028437 16 8 0 -2.414318 -1.814863 -0.056902 17 1 0 -4.943883 -1.544162 -0.658442 18 1 0 -4.884548 -1.100248 1.045322 19 1 0 -5.032067 0.168437 -0.188684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4161378 0.4023919 0.3139987 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 804.0498903651 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 371 RedAO= T EigKep= 1.18D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163643/Gau-439113.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001004 0.000030 0.000236 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) = -3013.94031784 A.U. after 11 cycles NFock= 11 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 -0.000242930 -0.000835899 0.000154824 2 6 0.000230130 0.000212796 0.000124713 3 7 -0.000173008 0.000025401 -0.000168538 4 6 -0.000168298 0.000040967 0.000146922 5 6 0.000007948 -0.000157013 -0.000210102 6 6 0.000113697 -0.000023214 0.000179584 7 6 -0.000103126 0.000031581 0.000005891 8 6 -0.000008158 -0.000103650 -0.000105179 9 6 0.000117467 0.000139359 -0.000005349 10 1 -0.000008341 -0.000008644 0.000005569 11 1 -0.000001561 0.000046165 0.000005498 12 1 0.000002105 -0.000002259 0.000001105 13 35 -0.000001219 -0.000015814 -0.000024912 14 1 0.000021427 0.000087342 0.000025100 15 1 0.000048070 -0.000151518 -0.000059159 16 8 -0.000224593 0.000014055 0.000004233 17 1 0.000168909 0.000276279 0.000160157 18 1 0.000128960 0.000103586 -0.000076533 19 1 0.000092520 0.000320481 -0.000163823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835899 RMS 0.000166525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344033 RMS 0.000088513 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -4.65D-05 DEPred=-2.64D-05 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 8.8986D-01 9.1647D-01 Trust test= 1.76D+00 RLast= 3.05D-01 DXMaxT set to 8.90D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00016 0.01130 0.01731 0.01898 0.01976 Eigenvalues --- 0.02135 0.02173 0.02190 0.02221 0.02231 Eigenvalues --- 0.02245 0.02259 0.02262 0.04252 0.07270 Eigenvalues --- 0.08293 0.15651 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16223 0.17291 0.17363 Eigenvalues --- 0.22003 0.23047 0.23509 0.23584 0.24980 Eigenvalues --- 0.25083 0.26370 0.30381 0.30780 0.31193 Eigenvalues --- 0.33437 0.35437 0.35604 0.35891 0.35972 Eigenvalues --- 0.39558 0.42657 0.43175 0.45775 0.46232 Eigenvalues --- 0.46643 0.47538 0.47903 0.48997 0.51873 Eigenvalues --- 0.97827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-2.45549195D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.77388 -0.36954 -0.25032 -0.15402 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04844482 RMS(Int)= 0.00287386 Iteration 2 RMS(Cart)= 0.00301378 RMS(Int)= 0.00001776 Iteration 3 RMS(Cart)= 0.00000905 RMS(Int)= 0.00001639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86820 -0.00008 -0.00049 -0.00025 -0.00074 2.86746 R2 2.05949 -0.00034 0.00064 -0.00063 0.00001 2.05950 R3 2.06384 0.00009 0.00037 -0.00044 -0.00007 2.06377 R4 2.06193 0.00007 -0.00061 0.00031 -0.00030 2.06163 R5 2.60518 -0.00022 -0.00089 -0.00055 -0.00144 2.60374 R6 2.29722 0.00019 0.00031 0.00019 0.00050 2.29772 R7 2.66077 0.00002 0.00060 -0.00037 0.00023 2.66100 R8 1.90445 0.00008 -0.00052 0.00034 -0.00018 1.90427 R9 2.64357 -0.00010 -0.00040 -0.00019 -0.00059 2.64298 R10 2.64513 0.00006 0.00010 0.00004 0.00014 2.64527 R11 2.62111 0.00012 0.00036 0.00004 0.00040 2.62151 R12 2.03567 -0.00002 -0.00005 0.00009 0.00004 2.03570 R13 2.62012 -0.00008 -0.00014 -0.00005 -0.00019 2.61993 R14 3.62645 -0.00002 -0.00029 0.00002 -0.00027 3.62618 R15 2.62922 0.00005 0.00007 0.00012 0.00019 2.62941 R16 2.04247 0.00000 0.00002 -0.00000 0.00001 2.04249 R17 2.61828 -0.00006 -0.00011 -0.00009 -0.00020 2.61808 R18 2.04696 -0.00000 0.00000 -0.00001 -0.00001 2.04695 R19 2.04996 -0.00001 -0.00009 0.00003 -0.00006 2.04990 A1 1.89240 -0.00005 0.00177 -0.00128 0.00043 1.89283 A2 1.89702 -0.00004 -0.00527 -0.00021 -0.00548 1.89154 A3 1.98581 0.00023 0.00979 -0.00032 0.00944 1.99525 A4 1.87934 0.00002 -0.00600 0.00128 -0.00476 1.87458 A5 1.90635 0.00010 0.00071 0.00055 0.00118 1.90753 A6 1.90012 -0.00026 -0.00174 0.00008 -0.00164 1.89848 A7 1.99864 -0.00022 0.00609 -0.00239 0.00368 2.00232 A8 2.12479 -0.00002 -0.00647 0.00217 -0.00433 2.12047 A9 2.15961 0.00025 0.00059 0.00015 0.00072 2.16033 A10 2.25718 0.00008 -0.00088 -0.00033 -0.00123 2.25595 A11 2.02309 -0.00006 0.00071 0.00004 0.00073 2.02382 A12 2.00283 -0.00003 0.00028 0.00031 0.00057 2.00340 A13 2.14728 0.00009 0.00031 -0.00048 -0.00018 2.14711 A14 2.04812 -0.00012 -0.00059 0.00027 -0.00031 2.04781 A15 2.08778 0.00003 0.00028 0.00021 0.00049 2.08827 A16 2.06842 -0.00001 -0.00006 -0.00009 -0.00015 2.06827 A17 2.09376 0.00003 0.00029 -0.00007 0.00022 2.09398 A18 2.12100 -0.00002 -0.00024 0.00016 -0.00007 2.12093 A19 2.14117 -0.00001 -0.00021 -0.00001 -0.00022 2.14096 A20 2.06688 -0.00002 -0.00004 -0.00005 -0.00009 2.06679 A21 2.07513 0.00004 0.00025 0.00006 0.00031 2.07544 A22 2.06108 0.00000 0.00020 0.00002 0.00022 2.06130 A23 2.10966 0.00000 -0.00013 0.00002 -0.00011 2.10955 A24 2.11245 -0.00000 -0.00007 -0.00004 -0.00011 2.11234 A25 2.10751 0.00001 -0.00003 0.00001 -0.00002 2.10749 A26 2.08739 -0.00001 -0.00008 -0.00000 -0.00008 2.08731 A27 2.08829 0.00000 0.00011 -0.00001 0.00010 2.08839 A28 2.10041 -0.00002 -0.00018 -0.00014 -0.00032 2.10009 A29 2.09094 0.00001 0.00007 0.00008 0.00015 2.09109 A30 2.09184 0.00001 0.00012 0.00006 0.00017 2.09201 D1 2.40788 0.00004 -0.13795 0.00104 -0.13689 2.27099 D2 -0.75081 0.00008 -0.12879 -0.00270 -0.13149 -0.88230 D3 -1.83705 0.00002 -0.14704 0.00174 -0.14526 -1.98231 D4 1.28744 0.00006 -0.13787 -0.00200 -0.13986 1.14758 D5 0.28310 -0.00019 -0.14651 0.00147 -0.14506 0.13804 D6 -2.87559 -0.00015 -0.13734 -0.00227 -0.13966 -3.01525 D7 3.10508 0.00007 0.02030 -0.00435 0.01597 3.12105 D8 -0.02135 0.00001 0.01308 -0.00600 0.00709 -0.01426 D9 -0.01902 0.00003 0.01105 -0.00054 0.01049 -0.00853 D10 3.13773 -0.00003 0.00383 -0.00220 0.00161 3.13934 D11 -0.02135 0.00007 -0.00887 0.00472 -0.00415 -0.02550 D12 3.12296 0.00005 -0.00831 0.00364 -0.00467 3.11828 D13 3.10523 0.00013 -0.00171 0.00636 0.00465 3.10988 D14 -0.03365 0.00011 -0.00116 0.00528 0.00412 -0.02953 D15 -3.13700 -0.00004 -0.00035 -0.00155 -0.00189 -3.13890 D16 0.00779 -0.00006 -0.00021 -0.00229 -0.00250 0.00529 D17 0.00182 -0.00002 -0.00092 -0.00044 -0.00136 0.00046 D18 -3.13657 -0.00004 -0.00078 -0.00118 -0.00196 -3.13854 D19 3.13695 0.00004 -0.00016 0.00158 0.00141 3.13836 D20 -0.00397 0.00002 -0.00168 0.00167 -0.00001 -0.00398 D21 -0.00203 0.00002 0.00037 0.00053 0.00091 -0.00112 D22 3.14024 0.00000 -0.00114 0.00062 -0.00052 3.13972 D23 -0.00081 0.00002 0.00098 0.00017 0.00116 0.00035 D24 3.14060 0.00001 0.00054 0.00026 0.00080 3.14140 D25 3.13753 0.00003 0.00085 0.00092 0.00177 3.13930 D26 -0.00425 0.00003 0.00041 0.00101 0.00142 -0.00283 D27 -0.00003 -0.00001 -0.00047 0.00002 -0.00045 -0.00048 D28 -3.14115 -0.00001 -0.00036 -0.00011 -0.00047 3.14157 D29 -3.14144 -0.00000 -0.00002 -0.00007 -0.00010 -3.14153 D30 0.00063 -0.00000 0.00008 -0.00020 -0.00011 0.00052 D31 -0.00015 0.00000 -0.00011 0.00007 -0.00005 -0.00020 D32 -3.14000 -0.00002 -0.00113 -0.00013 -0.00125 -3.14125 D33 3.14097 0.00000 -0.00022 0.00019 -0.00003 3.14094 D34 0.00112 -0.00002 -0.00123 -0.00000 -0.00124 -0.00012 D35 0.00119 -0.00001 0.00015 -0.00034 -0.00019 0.00099 D36 -3.14108 0.00001 0.00167 -0.00044 0.00123 -3.13985 D37 3.14103 0.00001 0.00116 -0.00015 0.00101 -3.14114 D38 -0.00124 0.00003 0.00268 -0.00024 0.00244 0.00120 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.247710 0.001800 NO RMS Displacement 0.048501 0.001200 NO Predicted change in Energy=-1.329677D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003367 0.019156 -0.002354 2 6 0 0.021742 0.026866 1.514812 3 7 0 1.282431 0.006844 2.070428 4 6 0 1.658702 0.029678 3.427172 5 6 0 0.733886 0.109450 4.473329 6 6 0 1.208719 0.128875 5.776632 7 6 0 2.559986 0.072880 6.081690 8 6 0 3.466787 -0.006382 5.029314 9 6 0 3.027226 -0.028672 3.715652 10 1 0 3.746711 -0.092351 2.906340 11 1 0 4.528309 -0.051652 5.240122 12 1 0 2.897912 0.089959 7.108202 13 35 0 -0.062240 0.238688 7.210071 14 1 0 -0.320659 0.151764 4.257441 15 1 0 2.050941 -0.023612 1.419340 16 8 0 -1.003936 0.061234 2.166902 17 1 0 -0.689457 -0.760812 -0.332022 18 1 0 -0.406159 0.974719 -0.344900 19 1 0 0.971109 -0.137958 -0.467032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517393 0.000000 3 N 2.439232 1.377842 0.000000 4 C 3.811067 2.517294 1.408139 0.000000 5 C 4.536897 3.044141 2.466852 1.398603 0.000000 6 C 5.905749 4.425204 3.708944 2.394219 1.387243 7 C 6.602216 5.225053 4.210312 2.803684 2.433681 8 C 6.112307 4.921500 3.677851 2.416056 2.791287 9 C 4.796910 3.725549 2.398402 1.399815 2.419206 10 H 4.747211 3.978185 2.604086 2.155444 3.401954 11 H 6.929983 5.847500 4.537192 3.395298 3.874477 12 H 7.680002 6.289860 5.291110 3.884489 3.409684 13 Br 7.216006 5.699816 5.317689 4.161208 2.853117 14 H 4.273653 2.766740 2.715497 2.149912 1.077248 15 H 2.498644 2.032071 1.007696 2.046480 3.328541 16 O 2.389263 1.215902 2.289047 2.946000 2.888245 17 H 1.089840 2.130032 3.201469 4.502251 5.086714 18 H 1.092099 2.130740 3.101924 4.402872 5.026303 19 H 1.090969 2.203671 2.560584 3.957993 4.952236 6 7 8 9 10 6 C 0.000000 7 C 1.386405 0.000000 8 C 2.382362 1.391426 0.000000 9 C 2.753076 2.413868 1.385430 0.000000 10 H 3.837828 3.393887 2.143074 1.084758 0.000000 11 H 3.367509 2.144305 1.083199 2.139577 2.461522 12 H 2.151271 1.080838 2.157469 3.397085 4.290610 13 Br 1.918891 2.859511 4.155694 4.671963 5.756717 14 H 2.155797 3.410604 3.868533 3.396237 4.292850 15 H 4.440561 4.691050 3.877735 2.495237 2.256442 16 O 4.234450 5.294076 5.308986 4.319372 4.810302 17 H 6.458348 7.238067 6.825500 5.543773 5.532939 18 H 6.387209 7.135292 6.696600 5.411378 5.381035 19 H 6.253878 6.742013 6.037842 4.662017 4.368716 11 12 13 14 15 11 H 0.000000 12 H 2.483540 0.000000 13 Br 5.003812 2.965636 0.000000 14 H 4.951720 4.299983 2.965192 0.000000 15 H 4.553737 5.752687 6.169838 3.702710 0.000000 16 O 6.329547 6.296164 5.133404 2.201231 3.146159 17 H 7.666602 8.303611 7.633844 4.693823 3.334743 18 H 7.522958 8.200513 7.598527 4.676121 3.185365 19 H 6.725528 7.819762 7.755487 4.906449 2.176582 16 17 18 19 16 O 0.000000 17 H 2.649391 0.000000 18 H 2.738784 1.758548 0.000000 19 H 3.298194 1.778666 1.774777 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.575283 -0.798488 0.028663 2 6 0 -3.058544 -0.782532 -0.012936 3 7 0 -2.494729 0.474540 0.005234 4 6 0 -1.135268 0.841541 -0.000160 5 6 0 -0.093809 -0.091970 0.003177 6 6 0 1.212848 0.373953 0.000583 7 6 0 1.525721 1.724582 -0.004768 8 6 0 0.477932 2.640111 -0.008198 9 6 0 -0.838915 2.209612 -0.006536 10 1 0 -1.644629 2.935908 -0.010900 11 1 0 0.694854 3.701357 -0.012723 12 1 0 2.554670 2.055448 -0.006654 13 35 0 2.639840 -0.908939 0.005494 14 1 0 -0.315854 -1.146084 0.005233 15 1 0 -3.140858 1.247396 0.030985 16 8 0 -2.413157 -1.812471 -0.046365 17 1 0 -4.935450 -1.446757 -0.769946 18 1 0 -4.889087 -1.242010 0.976026 19 1 0 -5.037780 0.184758 -0.068990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4153892 0.4026331 0.3140916 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 804.1213028800 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 371 RedAO= T EigKep= 1.17D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163643/Gau-439113.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001125 0.000016 0.000069 Ang= -0.13 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94033090 A.U. after 10 cycles NFock= 10 Conv=0.89D-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 -0.000300969 0.000510975 -0.000229110 2 6 -0.000073321 0.000248415 -0.000045536 3 7 -0.000067515 0.000013300 -0.000015765 4 6 0.000025998 -0.000018645 -0.000051625 5 6 -0.000042559 -0.000117012 0.000084643 6 6 0.000073503 0.000018061 0.000010818 7 6 -0.000047056 0.000004045 0.000030332 8 6 0.000004570 0.000007185 -0.000036682 9 6 0.000019256 0.000047175 0.000034363 10 1 -0.000000589 0.000031731 -0.000008632 11 1 -0.000002401 -0.000011539 0.000007750 12 1 0.000010014 0.000000186 -0.000000216 13 35 -0.000004903 -0.000004934 0.000004499 14 1 0.000056010 0.000026202 0.000020265 15 1 0.000044405 -0.000140421 -0.000076738 16 8 -0.000027424 -0.000097688 0.000036675 17 1 0.000063495 -0.000239557 -0.000021230 18 1 0.000127281 -0.000134251 0.000045543 19 1 0.000142206 -0.000143227 0.000210645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510975 RMS 0.000114481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468233 RMS 0.000114121 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.31D-05 DEPred=-1.33D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 1.4966D+00 1.0303D+00 Trust test= 9.82D-01 RLast= 3.43D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00017 0.00888 0.01734 0.01902 0.01975 Eigenvalues --- 0.02130 0.02174 0.02189 0.02222 0.02231 Eigenvalues --- 0.02245 0.02259 0.02265 0.04336 0.07196 Eigenvalues --- 0.08820 0.15827 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16032 0.16704 0.17355 0.17967 Eigenvalues --- 0.22003 0.23118 0.23509 0.23704 0.24982 Eigenvalues --- 0.25123 0.26620 0.30728 0.30765 0.31216 Eigenvalues --- 0.34363 0.35436 0.35604 0.35884 0.35956 Eigenvalues --- 0.38971 0.42665 0.43154 0.45609 0.46217 Eigenvalues --- 0.46642 0.47512 0.47875 0.48644 0.52098 Eigenvalues --- 0.97675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-9.43129869D-06. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 1.16802 -0.11398 -0.09704 -0.18882 0.23182 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01620916 RMS(Int)= 0.00028497 Iteration 2 RMS(Cart)= 0.00029626 RMS(Int)= 0.00000843 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86746 -0.00001 -0.00010 0.00032 0.00022 2.86768 R2 2.05950 0.00014 -0.00094 0.00058 -0.00036 2.05914 R3 2.06377 -0.00018 0.00057 -0.00055 0.00002 2.06379 R4 2.06163 0.00006 0.00019 0.00016 0.00035 2.06199 R5 2.60374 0.00007 -0.00037 0.00038 0.00001 2.60376 R6 2.29772 0.00004 0.00008 -0.00006 0.00002 2.29774 R7 2.66100 0.00012 0.00002 0.00007 0.00009 2.66108 R8 1.90427 0.00009 0.00006 0.00016 0.00022 1.90449 R9 2.64298 0.00008 -0.00037 0.00025 -0.00012 2.64286 R10 2.64527 0.00003 0.00018 -0.00001 0.00017 2.64544 R11 2.62151 0.00004 0.00030 -0.00007 0.00023 2.62174 R12 2.03570 -0.00006 0.00001 -0.00009 -0.00008 2.03563 R13 2.61993 -0.00004 -0.00017 -0.00000 -0.00017 2.61976 R14 3.62618 0.00001 -0.00015 0.00010 -0.00005 3.62613 R15 2.62941 -0.00000 0.00014 -0.00004 0.00010 2.62951 R16 2.04249 0.00000 0.00000 -0.00000 0.00000 2.04249 R17 2.61808 -0.00001 -0.00014 0.00003 -0.00011 2.61797 R18 2.04695 -0.00000 0.00001 -0.00000 0.00000 2.04695 R19 2.04990 0.00000 -0.00004 0.00003 -0.00002 2.04988 A1 1.89283 0.00002 0.00086 0.00008 0.00096 1.89379 A2 1.89154 0.00015 0.00199 0.00108 0.00308 1.89462 A3 1.99525 -0.00044 -0.00113 -0.00338 -0.00451 1.99074 A4 1.87458 0.00012 0.00071 0.00177 0.00252 1.87710 A5 1.90753 0.00003 0.00137 -0.00113 0.00025 1.90778 A6 1.89848 0.00014 -0.00375 0.00189 -0.00187 1.89661 A7 2.00232 -0.00047 0.00011 -0.00180 -0.00171 2.00061 A8 2.12047 0.00025 -0.00024 0.00149 0.00122 2.12169 A9 2.16033 0.00022 0.00024 0.00032 0.00053 2.16086 A10 2.25595 0.00039 -0.00025 0.00132 0.00106 2.25701 A11 2.02382 -0.00022 0.00010 -0.00081 -0.00071 2.02311 A12 2.00340 -0.00016 0.00019 -0.00052 -0.00034 2.00306 A13 2.14711 0.00023 -0.00011 0.00049 0.00038 2.14748 A14 2.04781 -0.00015 -0.00005 -0.00023 -0.00028 2.04752 A15 2.08827 -0.00008 0.00016 -0.00026 -0.00009 2.08818 A16 2.06827 0.00001 -0.00002 0.00005 0.00004 2.06831 A17 2.09398 0.00000 0.00025 -0.00009 0.00016 2.09414 A18 2.12093 -0.00002 -0.00023 0.00003 -0.00020 2.12073 A19 2.14096 0.00003 -0.00010 0.00012 0.00002 2.14097 A20 2.06679 -0.00001 -0.00012 -0.00000 -0.00012 2.06667 A21 2.07544 -0.00001 0.00022 -0.00012 0.00010 2.07554 A22 2.06130 -0.00002 0.00006 -0.00011 -0.00005 2.06125 A23 2.10955 0.00002 -0.00001 0.00009 0.00007 2.10962 A24 2.11234 -0.00000 -0.00005 0.00002 -0.00003 2.11231 A25 2.10749 0.00001 0.00004 0.00001 0.00005 2.10754 A26 2.08731 -0.00001 -0.00010 -0.00001 -0.00010 2.08721 A27 2.08839 0.00000 0.00006 -0.00001 0.00006 2.08844 A28 2.10009 0.00005 -0.00014 0.00018 0.00004 2.10012 A29 2.09109 -0.00003 0.00003 -0.00010 -0.00007 2.09102 A30 2.09201 -0.00002 0.00011 -0.00008 0.00003 2.09204 D1 2.27099 -0.00021 0.03225 -0.00254 0.02973 2.30072 D2 -0.88230 -0.00011 0.03705 -0.00214 0.03492 -0.84738 D3 -1.98231 0.00002 0.03474 0.00018 0.03490 -1.94741 D4 1.14758 0.00012 0.03954 0.00058 0.04009 1.18767 D5 0.13804 0.00002 0.03059 0.00115 0.03175 0.16979 D6 -3.01525 0.00012 0.03539 0.00155 0.03694 -2.97831 D7 3.12105 0.00010 0.00962 -0.00152 0.00811 3.12916 D8 -0.01426 0.00005 0.00618 -0.00175 0.00445 -0.00981 D9 -0.00853 -0.00001 0.00474 -0.00194 0.00278 -0.00575 D10 3.13934 -0.00006 0.00130 -0.00217 -0.00088 3.13845 D11 -0.02550 0.00006 0.00680 0.00223 0.00903 -0.01647 D12 3.11828 0.00006 0.00595 0.00259 0.00854 3.12682 D13 3.10988 0.00011 0.01021 0.00245 0.01266 3.12254 D14 -0.02953 0.00011 0.00935 0.00281 0.01217 -0.01736 D15 -3.13890 0.00000 -0.00170 0.00067 -0.00103 -3.13993 D16 0.00529 -0.00001 -0.00262 0.00061 -0.00202 0.00328 D17 0.00046 0.00000 -0.00082 0.00029 -0.00053 -0.00007 D18 -3.13854 -0.00001 -0.00175 0.00023 -0.00152 -3.14005 D19 3.13836 0.00000 0.00153 -0.00039 0.00113 3.13949 D20 -0.00398 0.00001 0.00074 0.00035 0.00109 -0.00290 D21 -0.00112 0.00000 0.00070 -0.00004 0.00066 -0.00046 D22 3.13972 0.00001 -0.00009 0.00070 0.00061 3.14033 D23 0.00035 -0.00001 0.00057 -0.00045 0.00012 0.00046 D24 3.14140 0.00000 0.00053 -0.00015 0.00038 -3.14141 D25 3.13930 0.00001 0.00151 -0.00039 0.00112 3.14042 D26 -0.00283 0.00001 0.00147 -0.00009 0.00138 -0.00145 D27 -0.00048 0.00001 -0.00016 0.00033 0.00017 -0.00031 D28 3.14157 0.00000 -0.00021 0.00022 0.00002 3.14159 D29 -3.14153 -0.00000 -0.00012 0.00003 -0.00009 3.14156 D30 0.00052 -0.00000 -0.00017 -0.00008 -0.00025 0.00027 D31 -0.00020 -0.00000 0.00002 -0.00006 -0.00004 -0.00024 D32 -3.14125 -0.00000 -0.00100 0.00026 -0.00074 3.14120 D33 3.14094 0.00000 0.00006 0.00005 0.00011 3.14105 D34 -0.00012 0.00000 -0.00095 0.00037 -0.00058 -0.00070 D35 0.00099 -0.00000 -0.00029 -0.00008 -0.00037 0.00062 D36 -3.13985 -0.00001 0.00050 -0.00082 -0.00032 -3.14017 D37 -3.14114 -0.00000 0.00073 -0.00040 0.00033 -3.14082 D38 0.00120 -0.00001 0.00152 -0.00114 0.00037 0.00158 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.086558 0.001800 NO RMS Displacement 0.016221 0.001200 NO Predicted change in Energy=-2.939781D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002789 0.014843 -0.002395 2 6 0 0.019339 0.034153 1.514830 3 7 0 1.279712 0.010020 2.071017 4 6 0 1.656911 0.031922 3.427566 5 6 0 0.732928 0.104543 4.474895 6 6 0 1.209079 0.122394 5.777871 7 6 0 2.560818 0.071760 6.081365 8 6 0 3.466876 -0.000069 5.027749 9 6 0 3.026088 -0.020442 3.714531 10 1 0 3.745011 -0.077995 2.904271 11 1 0 4.528836 -0.040345 5.237379 12 1 0 2.899800 0.087415 7.107553 13 35 0 -0.061037 0.221762 7.212782 14 1 0 -0.321987 0.143646 4.260415 15 1 0 2.047934 -0.026553 1.419723 16 8 0 -1.006784 0.074998 2.165861 17 1 0 -0.715751 -0.742000 -0.328293 18 1 0 -0.364484 0.982384 -0.357000 19 1 0 0.968142 -0.183762 -0.458981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517509 0.000000 3 N 2.438005 1.377849 0.000000 4 C 3.810450 2.517977 1.408185 0.000000 5 C 4.538221 3.045677 2.467090 1.398541 0.000000 6 C 5.906916 4.426825 3.709229 2.394299 1.387366 7 C 6.602079 5.226258 4.210455 2.803798 2.433722 8 C 6.110740 4.922122 3.677778 2.416109 2.791248 9 C 4.794880 3.725884 2.398311 1.399906 2.419165 10 H 4.743767 3.977908 2.603796 2.155476 3.401885 11 H 6.927763 5.847947 4.537090 3.395378 3.874441 12 H 7.679950 6.291140 5.291253 3.884604 3.409768 13 Br 7.218378 5.701606 5.317912 4.161159 2.853094 14 H 4.276684 2.768886 2.716019 2.149920 1.077207 15 H 2.495915 2.031730 1.007812 2.046400 3.328739 16 O 2.390179 1.215910 2.289384 2.947716 2.891212 17 H 1.089650 2.130698 3.210000 4.509431 5.087821 18 H 1.092110 2.133123 3.089360 4.394583 5.032110 19 H 1.091156 2.200829 2.556467 3.952996 4.947887 6 7 8 9 10 6 C 0.000000 7 C 1.386315 0.000000 8 C 2.382294 1.391477 0.000000 9 C 2.753052 2.413893 1.385370 0.000000 10 H 3.837796 3.393916 2.143033 1.084750 0.000000 11 H 3.367403 2.144289 1.083201 2.139559 2.461543 12 H 2.151236 1.080840 2.157501 3.397084 4.290608 13 Br 1.918864 2.859498 4.155689 4.671912 5.756659 14 H 2.155756 3.410511 3.868454 3.396251 4.292868 15 H 4.440643 4.690802 3.877106 2.494588 2.255349 16 O 4.237795 5.297071 5.311278 4.321058 4.811258 17 H 6.460448 7.244435 6.836083 5.555758 5.548763 18 H 6.391582 7.130160 6.681322 5.392496 5.352405 19 H 6.249008 6.736323 6.031719 4.656181 4.362757 11 12 13 14 15 11 H 0.000000 12 H 2.483471 0.000000 13 Br 5.003784 2.965751 0.000000 14 H 4.951645 4.299914 2.964906 0.000000 15 H 4.552973 5.752397 6.170004 3.703380 0.000000 16 O 6.331715 6.299355 5.136866 2.204726 3.146162 17 H 7.679500 8.309750 7.630551 4.689954 3.347444 18 H 7.502508 8.196101 7.613950 4.693167 3.161401 19 H 6.719199 7.813916 7.751104 4.903502 2.172601 16 17 18 19 16 O 0.000000 17 H 2.640642 0.000000 18 H 2.756942 1.760032 0.000000 19 H 3.295009 1.778821 1.773750 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.576607 -0.795531 0.017475 2 6 0 -3.059360 -0.783873 -0.008207 3 7 0 -2.494569 0.472848 0.003291 4 6 0 -1.135141 0.840173 -0.000175 5 6 0 -0.093170 -0.092675 0.002243 6 6 0 1.213342 0.374023 0.000468 7 6 0 1.525463 1.724741 -0.003058 8 6 0 0.477095 2.639688 -0.005241 9 6 0 -0.839461 2.208491 -0.004203 10 1 0 -1.645587 2.934326 -0.007273 11 1 0 0.693500 3.701049 -0.007636 12 1 0 2.554209 2.056244 -0.004361 13 35 0 2.640878 -0.908229 0.003480 14 1 0 -0.314405 -1.146918 0.003907 15 1 0 -3.140801 1.246050 0.018416 16 8 0 -2.415227 -1.814922 -0.029784 17 1 0 -4.930446 -1.474148 -0.758163 18 1 0 -4.904815 -1.195094 0.979418 19 1 0 -5.031535 0.185735 -0.126675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4161307 0.4023820 0.3139633 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 804.0538894035 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 371 RedAO= T EigKep= 1.17D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163643/Gau-439113.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000352 0.000029 -0.000014 Ang= 0.04 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94033311 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270184 0.000671690 -0.000225645 2 6 -0.000345298 -0.000578516 -0.000079680 3 7 0.000077530 0.000053219 0.000038869 4 6 0.000058721 0.000155509 -0.000106050 5 6 -0.000023981 -0.000072307 0.000107675 6 6 -0.000008734 -0.000006872 -0.000066460 7 6 -0.000000856 0.000001126 0.000017965 8 6 0.000011215 0.000027433 0.000002144 9 6 -0.000031084 -0.000003902 0.000023352 10 1 0.000007459 0.000040513 -0.000009664 11 1 -0.000002422 -0.000033099 0.000000401 12 1 0.000006409 0.000006904 -0.000001771 13 35 -0.000004379 0.000001681 0.000012885 14 1 0.000000705 0.000015110 -0.000018424 15 1 -0.000009279 -0.000107447 0.000022723 16 8 0.000090664 0.000203472 0.000093581 17 1 -0.000005675 -0.000130264 0.000064852 18 1 -0.000080948 -0.000101013 0.000086756 19 1 -0.000010231 -0.000143234 0.000036492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671690 RMS 0.000148144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207772 RMS 0.000057958 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.21D-06 DEPred=-2.94D-06 R= 7.52D-01 TightC=F SS= 1.41D+00 RLast= 8.90D-02 DXNew= 1.7328D+00 2.6702D-01 Trust test= 7.52D-01 RLast= 8.90D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00016 0.00768 0.01764 0.01937 0.02040 Eigenvalues --- 0.02126 0.02172 0.02188 0.02221 0.02232 Eigenvalues --- 0.02245 0.02259 0.02269 0.04653 0.07526 Eigenvalues --- 0.09101 0.15934 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16025 0.16659 0.17355 0.17724 Eigenvalues --- 0.22003 0.23100 0.23509 0.23721 0.24991 Eigenvalues --- 0.25223 0.26198 0.30579 0.30780 0.31285 Eigenvalues --- 0.34532 0.35438 0.35604 0.35727 0.35900 Eigenvalues --- 0.38446 0.42625 0.43051 0.45907 0.46247 Eigenvalues --- 0.46634 0.47471 0.47753 0.48295 0.51257 Eigenvalues --- 0.97614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-7.30284047D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.76315 0.23532 -1.37058 0.27341 0.29450 RFO-DIIS coefs: -0.19581 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04140560 RMS(Int)= 0.00213372 Iteration 2 RMS(Cart)= 0.00221046 RMS(Int)= 0.00000966 Iteration 3 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86768 0.00003 -0.00041 0.00051 0.00010 2.86778 R2 2.05914 0.00007 0.00052 0.00073 0.00124 2.06038 R3 2.06379 -0.00009 -0.00084 -0.00020 -0.00104 2.06275 R4 2.06199 0.00000 -0.00005 -0.00037 -0.00042 2.06157 R5 2.60376 0.00008 -0.00093 0.00074 -0.00019 2.60357 R6 2.29774 -0.00002 0.00040 -0.00026 0.00013 2.29787 R7 2.66108 -0.00003 0.00007 0.00009 0.00016 2.66124 R8 1.90449 -0.00002 0.00009 -0.00033 -0.00024 1.90425 R9 2.64286 0.00005 -0.00023 0.00024 0.00001 2.64287 R10 2.64544 -0.00001 0.00006 -0.00006 0.00001 2.64544 R11 2.62174 -0.00004 0.00017 -0.00013 0.00004 2.62178 R12 2.03563 0.00000 0.00000 -0.00001 -0.00001 2.03562 R13 2.61976 0.00001 -0.00012 0.00007 -0.00005 2.61971 R14 3.62613 0.00001 -0.00008 0.00008 0.00000 3.62613 R15 2.62951 0.00000 0.00013 -0.00007 0.00005 2.62956 R16 2.04249 0.00000 0.00001 -0.00000 0.00001 2.04250 R17 2.61797 0.00000 -0.00012 0.00007 -0.00004 2.61793 R18 2.04695 -0.00000 -0.00001 0.00001 -0.00001 2.04695 R19 2.04988 0.00001 -0.00000 0.00001 0.00001 2.04989 A1 1.89379 -0.00016 -0.00040 -0.00011 -0.00052 1.89327 A2 1.89462 -0.00001 -0.00423 0.00029 -0.00395 1.89067 A3 1.99074 -0.00001 0.00507 -0.00013 0.00495 1.99569 A4 1.87710 0.00006 -0.00211 -0.00038 -0.00252 1.87459 A5 1.90778 -0.00000 -0.00020 -0.00142 -0.00161 1.90617 A6 1.89661 0.00014 0.00145 0.00173 0.00319 1.89981 A7 2.00061 -0.00013 0.00052 0.00136 0.00191 2.00252 A8 2.12169 0.00021 -0.00134 -0.00055 -0.00186 2.11983 A9 2.16086 -0.00008 0.00074 -0.00082 -0.00005 2.16082 A10 2.25701 0.00002 -0.00006 0.00003 -0.00003 2.25699 A11 2.02311 0.00000 -0.00006 0.00016 0.00011 2.02322 A12 2.00306 -0.00002 0.00011 -0.00020 -0.00008 2.00298 A13 2.14748 0.00000 0.00005 0.00007 0.00012 2.14760 A14 2.04752 0.00002 -0.00028 0.00012 -0.00016 2.04736 A15 2.08818 -0.00002 0.00023 -0.00019 0.00004 2.08822 A16 2.06831 0.00000 -0.00011 0.00008 -0.00003 2.06828 A17 2.09414 -0.00002 -0.00001 -0.00009 -0.00010 2.09405 A18 2.12073 0.00002 0.00012 0.00001 0.00013 2.12086 A19 2.14097 0.00001 -0.00005 0.00003 -0.00002 2.14095 A20 2.06667 0.00001 -0.00005 0.00007 0.00001 2.06668 A21 2.07554 -0.00001 0.00010 -0.00009 0.00001 2.07555 A22 2.06125 -0.00000 0.00008 -0.00003 0.00005 2.06130 A23 2.10962 0.00001 -0.00001 0.00004 0.00003 2.10965 A24 2.11231 -0.00000 -0.00007 -0.00001 -0.00008 2.11223 A25 2.10754 -0.00000 -0.00002 -0.00002 -0.00003 2.10751 A26 2.08721 0.00000 -0.00003 0.00001 -0.00003 2.08718 A27 2.08844 0.00000 0.00005 0.00001 0.00006 2.08850 A28 2.10012 0.00001 -0.00013 0.00013 -0.00001 2.10012 A29 2.09102 -0.00001 0.00006 -0.00008 -0.00002 2.09100 A30 2.09204 -0.00000 0.00007 -0.00004 0.00003 2.09207 D1 2.30072 0.00004 -0.11991 -0.00009 -0.12003 2.18070 D2 -0.84738 -0.00015 -0.11845 -0.00123 -0.11968 -0.96706 D3 -1.94741 0.00001 -0.12499 -0.00044 -0.12542 -2.07283 D4 1.18767 -0.00017 -0.12353 -0.00157 -0.12508 1.06260 D5 0.16979 0.00017 -0.12281 0.00191 -0.12091 0.04888 D6 -2.97831 -0.00001 -0.12135 0.00077 -0.12057 -3.09888 D7 3.12916 -0.00016 0.00645 -0.00239 0.00405 3.13322 D8 -0.00981 -0.00015 -0.00018 -0.00087 -0.00107 -0.01088 D9 -0.00575 0.00002 0.00492 -0.00122 0.00371 -0.00205 D10 3.13845 0.00004 -0.00172 0.00029 -0.00142 3.13704 D11 -0.01647 0.00007 -0.00199 0.00263 0.00064 -0.01583 D12 3.12682 0.00005 -0.00225 0.00272 0.00046 3.12728 D13 3.12254 0.00005 0.00459 0.00113 0.00571 3.12825 D14 -0.01736 0.00003 0.00432 0.00122 0.00553 -0.01183 D15 -3.13993 -0.00001 -0.00101 0.00073 -0.00028 -3.14021 D16 0.00328 -0.00002 -0.00151 0.00081 -0.00070 0.00258 D17 -0.00007 0.00000 -0.00073 0.00064 -0.00010 -0.00017 D18 -3.14005 -0.00000 -0.00124 0.00072 -0.00051 -3.14057 D19 3.13949 0.00002 0.00091 -0.00055 0.00036 3.13985 D20 -0.00290 0.00003 0.00066 0.00008 0.00074 -0.00216 D21 -0.00046 0.00000 0.00065 -0.00046 0.00019 -0.00028 D22 3.14033 0.00001 0.00040 0.00016 0.00057 3.14090 D23 0.00046 -0.00000 0.00044 -0.00048 -0.00004 0.00042 D24 -3.14141 -0.00000 0.00044 -0.00043 0.00001 -3.14140 D25 3.14042 0.00000 0.00095 -0.00056 0.00039 3.14080 D26 -0.00145 0.00000 0.00095 -0.00052 0.00043 -0.00102 D27 -0.00031 0.00000 -0.00004 0.00012 0.00008 -0.00023 D28 3.14159 0.00000 -0.00016 0.00022 0.00005 -3.14155 D29 3.14156 0.00000 -0.00005 0.00008 0.00004 -3.14159 D30 0.00027 0.00000 -0.00017 0.00017 0.00000 0.00027 D31 -0.00024 0.00000 -0.00006 0.00007 0.00001 -0.00023 D32 3.14120 0.00001 -0.00050 0.00062 0.00013 3.14133 D33 3.14105 0.00000 0.00007 -0.00003 0.00004 3.14109 D34 -0.00070 0.00001 -0.00037 0.00053 0.00016 -0.00054 D35 0.00062 -0.00000 -0.00025 0.00011 -0.00014 0.00048 D36 -3.14017 -0.00001 -0.00000 -0.00052 -0.00052 -3.14069 D37 -3.14082 -0.00001 0.00019 -0.00045 -0.00026 -3.14108 D38 0.00158 -0.00002 0.00044 -0.00108 -0.00064 0.00093 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.206339 0.001800 NO RMS Displacement 0.041421 0.001200 NO Predicted change in Energy=-3.108226D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002324 0.018395 -0.003331 2 6 0 0.021933 0.045939 1.513788 3 7 0 1.281500 0.010671 2.070957 4 6 0 1.657856 0.031570 3.427845 5 6 0 0.733882 0.114447 4.474428 6 6 0 1.209351 0.129946 5.777706 7 6 0 2.560344 0.067184 6.082131 8 6 0 3.466422 -0.014690 5.029228 9 6 0 3.026315 -0.032949 3.715775 10 1 0 3.745198 -0.097940 2.906038 11 1 0 4.527804 -0.064655 5.239680 12 1 0 2.898851 0.081271 7.108502 13 35 0 -0.060691 0.243387 7.211642 14 1 0 -0.320432 0.163399 4.259049 15 1 0 2.049611 -0.039260 1.420620 16 8 0 -1.004123 0.101755 2.163942 17 1 0 -0.630438 -0.813187 -0.323822 18 1 0 -0.473109 0.937963 -0.355838 19 1 0 0.980693 -0.074572 -0.467199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517563 0.000000 3 N 2.439454 1.377748 0.000000 4 C 3.811737 2.517948 1.408270 0.000000 5 C 4.538894 3.045809 2.467251 1.398547 0.000000 6 C 5.907707 4.426965 3.709369 2.394303 1.387388 7 C 6.603219 5.226254 4.210481 2.803745 2.433702 8 C 6.112278 4.922042 3.677756 2.416087 2.791282 9 C 4.796566 3.725759 2.398272 1.399909 2.419200 10 H 4.745723 3.977658 2.603644 2.155470 3.401908 11 H 6.929512 5.847852 4.537066 3.395380 3.874472 12 H 7.681077 6.291162 5.291282 3.884556 3.409770 13 Br 7.218716 5.701873 5.318108 4.161177 2.853123 14 H 4.276693 2.769019 2.716110 2.149861 1.077201 15 H 2.498279 2.031604 1.007684 2.046324 3.328741 16 O 2.389063 1.215980 2.289327 2.947628 2.891223 17 H 1.090307 2.130844 3.173203 4.474920 5.073961 18 H 1.091561 2.129853 3.134941 4.436081 5.046432 19 H 1.090935 2.204099 2.557341 3.954894 4.951396 6 7 8 9 10 6 C 0.000000 7 C 1.386289 0.000000 8 C 2.382333 1.391505 0.000000 9 C 2.753081 2.413875 1.385347 0.000000 10 H 3.837829 3.393922 2.143030 1.084754 0.000000 11 H 3.367414 2.144296 1.083198 2.139571 2.461598 12 H 2.151231 1.080843 2.157482 3.397041 4.290585 13 Br 1.918866 2.859488 4.155727 4.671943 5.756693 14 H 2.155847 3.410536 3.868483 3.396235 4.292817 15 H 4.440594 4.690614 3.876856 2.494339 2.254978 16 O 4.237872 5.297059 5.311234 4.320968 4.811095 17 H 6.442280 7.210574 6.788004 5.504449 5.485413 18 H 6.411234 7.169905 6.739910 5.455884 5.432039 19 H 6.252436 6.738629 6.032673 4.656563 4.361395 11 12 13 14 15 11 H 0.000000 12 H 2.483400 0.000000 13 Br 5.003780 2.965773 0.000000 14 H 4.951671 4.299990 2.965075 0.000000 15 H 4.552726 5.752194 6.170025 3.703357 0.000000 16 O 6.331673 6.299389 5.137062 2.204701 3.146062 17 H 7.623668 8.276193 7.630477 4.696012 3.290091 18 H 7.571275 8.235314 7.610471 4.681927 3.236492 19 H 6.719418 7.816320 7.755655 4.907848 2.169722 16 17 18 19 16 O 0.000000 17 H 2.676888 0.000000 18 H 2.707491 1.758495 0.000000 19 H 3.300529 1.778159 1.775153 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.577131 -0.796164 0.013564 2 6 0 -3.059765 -0.782347 -0.006579 3 7 0 -2.494484 0.474047 0.004432 4 6 0 -1.134810 0.840786 0.000755 5 6 0 -0.093141 -0.092411 0.002699 6 6 0 1.213531 0.373903 0.000407 7 6 0 1.526017 1.724509 -0.003227 8 6 0 0.477928 2.639819 -0.004878 9 6 0 -0.838733 2.209021 -0.003212 10 1 0 -1.644665 2.935078 -0.005380 11 1 0 0.694710 3.701100 -0.007464 12 1 0 2.554849 2.055757 -0.004984 13 35 0 2.640699 -0.908763 0.002753 14 1 0 -0.314825 -1.146552 0.004792 15 1 0 -3.140250 1.247551 0.014670 16 8 0 -2.415947 -1.813755 -0.024076 17 1 0 -4.928706 -1.379001 -0.838179 18 1 0 -4.903707 -1.311276 0.918833 19 1 0 -5.036273 0.193056 -0.014216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4158937 0.4023538 0.3139305 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 804.0335686412 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 371 RedAO= T EigKep= 1.16D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163643/Gau-439113.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000970 -0.000000 0.000067 Ang= -0.11 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94033878 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 -0.000246111 0.000569849 -0.000133830 2 6 -0.000207069 0.000211448 -0.000037714 3 7 0.000011951 -0.000078492 0.000033506 4 6 0.000046955 -0.000014980 -0.000110926 5 6 -0.000007840 -0.000047993 0.000080671 6 6 -0.000031655 0.000010119 -0.000079927 7 6 0.000030961 -0.000008083 0.000012923 8 6 -0.000001364 0.000025273 0.000026298 9 6 -0.000035383 0.000011767 0.000009447 10 1 0.000007146 0.000018017 -0.000005185 11 1 -0.000000809 -0.000021819 -0.000002856 12 1 0.000001033 0.000005995 -0.000001562 13 35 -0.000002171 0.000002438 0.000009095 14 1 -0.000009753 -0.000006354 -0.000011261 15 1 0.000051206 -0.000015127 -0.000051934 16 8 0.000130892 -0.000082242 0.000083464 17 1 0.000059381 -0.000235879 -0.000041559 18 1 0.000072648 -0.000135156 0.000041851 19 1 0.000129984 -0.000208780 0.000179498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569849 RMS 0.000114810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375990 RMS 0.000080616 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -5.67D-06 DEPred=-3.11D-08 R= 1.82D+02 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 1.7328D+00 8.9715D-01 Trust test= 1.82D+02 RLast= 2.99D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00012 0.00639 0.01781 0.01903 0.01970 Eigenvalues --- 0.02116 0.02174 0.02188 0.02223 0.02232 Eigenvalues --- 0.02244 0.02259 0.02267 0.04505 0.07562 Eigenvalues --- 0.08887 0.15878 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16021 0.16679 0.17336 0.17393 Eigenvalues --- 0.22003 0.23026 0.23509 0.23628 0.24775 Eigenvalues --- 0.25006 0.25237 0.30328 0.30776 0.31360 Eigenvalues --- 0.33748 0.35433 0.35604 0.35895 0.35959 Eigenvalues --- 0.39504 0.42628 0.43053 0.46163 0.46261 Eigenvalues --- 0.46637 0.47467 0.47924 0.49178 0.52590 Eigenvalues --- 0.97855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.46726737D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.43883 0.47332 -1.04090 0.07320 0.09976 RFO-DIIS coefs: -0.01631 -0.02791 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00603323 RMS(Int)= 0.00002148 Iteration 2 RMS(Cart)= 0.00003126 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86778 -0.00005 0.00037 -0.00019 0.00017 2.86795 R2 2.06038 0.00016 0.00032 -0.00007 0.00025 2.06063 R3 2.06275 -0.00016 -0.00051 -0.00007 -0.00058 2.06217 R4 2.06157 0.00006 0.00017 0.00009 0.00026 2.06183 R5 2.60357 0.00002 0.00015 0.00005 0.00020 2.60377 R6 2.29787 -0.00007 -0.00001 -0.00010 -0.00011 2.29776 R7 2.66124 -0.00007 0.00007 -0.00028 -0.00022 2.66103 R8 1.90425 0.00007 0.00013 0.00004 0.00016 1.90441 R9 2.64287 0.00003 0.00000 0.00002 0.00002 2.64289 R10 2.64544 -0.00002 0.00012 -0.00010 0.00002 2.64547 R11 2.62178 -0.00005 0.00013 -0.00015 -0.00002 2.62176 R12 2.03562 0.00001 -0.00006 0.00008 0.00001 2.03563 R13 2.61971 0.00003 -0.00013 0.00010 -0.00002 2.61968 R14 3.62613 0.00001 0.00001 0.00002 0.00004 3.62617 R15 2.62956 -0.00001 0.00008 -0.00004 0.00004 2.62960 R16 2.04250 -0.00000 0.00000 -0.00001 -0.00000 2.04249 R17 2.61793 0.00002 -0.00008 0.00005 -0.00003 2.61789 R18 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R19 2.04989 0.00001 0.00000 0.00001 0.00002 2.04990 A1 1.89327 0.00002 0.00045 -0.00041 0.00005 1.89331 A2 1.89067 0.00015 0.00166 0.00025 0.00191 1.89258 A3 1.99569 -0.00038 -0.00326 0.00007 -0.00318 1.99250 A4 1.87459 0.00008 0.00188 -0.00003 0.00185 1.87643 A5 1.90617 -0.00001 -0.00081 -0.00048 -0.00128 1.90488 A6 1.89981 0.00017 0.00038 0.00060 0.00098 1.90079 A7 2.00252 -0.00029 -0.00133 -0.00021 -0.00154 2.00098 A8 2.11983 0.00031 0.00109 0.00049 0.00158 2.12141 A9 2.16082 -0.00002 0.00026 -0.00028 -0.00002 2.16079 A10 2.25699 -0.00002 0.00103 -0.00092 0.00012 2.25710 A11 2.02322 0.00000 -0.00066 0.00057 -0.00009 2.02312 A12 2.00298 0.00002 -0.00038 0.00035 -0.00003 2.00296 A13 2.14760 -0.00004 0.00032 -0.00041 -0.00009 2.14752 A14 2.04736 0.00005 -0.00019 0.00030 0.00011 2.04748 A15 2.08822 -0.00001 -0.00013 0.00010 -0.00002 2.08819 A16 2.06828 0.00000 0.00004 -0.00003 0.00001 2.06829 A17 2.09405 -0.00001 0.00003 -0.00005 -0.00002 2.09403 A18 2.12086 0.00001 -0.00007 0.00008 0.00001 2.12087 A19 2.14095 0.00001 0.00004 -0.00001 0.00003 2.14098 A20 2.06668 0.00000 -0.00008 0.00005 -0.00003 2.06665 A21 2.07555 -0.00001 0.00003 -0.00003 0.00000 2.07555 A22 2.06130 -0.00001 -0.00005 0.00001 -0.00004 2.06126 A23 2.10965 0.00001 0.00009 -0.00004 0.00006 2.10971 A24 2.11223 0.00000 -0.00004 0.00002 -0.00002 2.11221 A25 2.10751 -0.00000 0.00003 0.00000 0.00003 2.10753 A26 2.08718 0.00000 -0.00008 0.00006 -0.00002 2.08716 A27 2.08850 -0.00000 0.00005 -0.00006 -0.00001 2.08849 A28 2.10012 0.00001 0.00007 -0.00008 -0.00000 2.10012 A29 2.09100 -0.00000 -0.00009 0.00007 -0.00001 2.09099 A30 2.09207 -0.00000 0.00001 0.00000 0.00001 2.09208 D1 2.18070 -0.00019 -0.00871 -0.00004 -0.00875 2.17194 D2 -0.96706 -0.00010 -0.00519 -0.00049 -0.00568 -0.97274 D3 -2.07283 -0.00001 -0.00535 -0.00016 -0.00552 -2.07834 D4 1.06260 0.00008 -0.00183 -0.00061 -0.00244 1.06016 D5 0.04888 0.00007 -0.00582 0.00084 -0.00498 0.04390 D6 -3.09888 0.00016 -0.00229 0.00038 -0.00190 -3.10078 D7 3.13322 0.00008 0.00561 -0.00076 0.00485 3.13807 D8 -0.01088 0.00008 0.00171 0.00126 0.00297 -0.00792 D9 -0.00205 -0.00001 0.00198 -0.00029 0.00169 -0.00036 D10 3.13704 -0.00001 -0.00192 0.00172 -0.00020 3.13684 D11 -0.01583 0.00004 0.00851 0.00172 0.01023 -0.00560 D12 3.12728 0.00004 0.00814 0.00121 0.00936 3.13664 D13 3.12825 0.00005 0.01237 -0.00028 0.01209 3.14034 D14 -0.01183 0.00004 0.01201 -0.00079 0.01122 -0.00060 D15 -3.14021 0.00001 -0.00059 -0.00031 -0.00090 -3.14111 D16 0.00258 0.00000 -0.00150 -0.00014 -0.00164 0.00094 D17 -0.00017 0.00001 -0.00022 0.00021 -0.00001 -0.00018 D18 -3.14057 0.00000 -0.00113 0.00038 -0.00075 -3.14131 D19 3.13985 -0.00000 0.00082 0.00036 0.00119 3.14104 D20 -0.00216 0.00001 0.00127 0.00021 0.00148 -0.00068 D21 -0.00028 -0.00000 0.00047 -0.00012 0.00035 0.00007 D22 3.14090 0.00000 0.00091 -0.00028 0.00064 3.14154 D23 0.00042 -0.00001 -0.00016 -0.00006 -0.00022 0.00020 D24 -3.14140 -0.00001 0.00017 -0.00024 -0.00007 -3.14146 D25 3.14080 -0.00000 0.00076 -0.00024 0.00053 3.14133 D26 -0.00102 -0.00000 0.00110 -0.00041 0.00068 -0.00033 D27 -0.00023 0.00000 0.00029 -0.00017 0.00012 -0.00011 D28 -3.14155 0.00000 0.00014 -0.00014 -0.00000 -3.14155 D29 -3.14159 0.00000 -0.00005 0.00001 -0.00004 3.14155 D30 0.00027 -0.00000 -0.00020 0.00004 -0.00016 0.00011 D31 -0.00023 0.00000 -0.00003 0.00026 0.00023 -0.00000 D32 3.14133 0.00001 -0.00032 0.00035 0.00002 3.14135 D33 3.14109 0.00000 0.00012 0.00023 0.00035 3.14143 D34 -0.00054 0.00001 -0.00017 0.00032 0.00014 -0.00040 D35 0.00048 -0.00000 -0.00035 -0.00011 -0.00046 0.00002 D36 -3.14069 -0.00001 -0.00079 0.00004 -0.00075 -3.14144 D37 -3.14108 -0.00001 -0.00005 -0.00020 -0.00025 -3.14133 D38 0.00093 -0.00001 -0.00049 -0.00005 -0.00055 0.00039 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.035740 0.001800 NO RMS Displacement 0.006033 0.001200 NO Predicted change in Energy=-3.140290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002116 0.017194 -0.002937 2 6 0 0.020688 0.054456 1.514090 3 7 0 1.280209 0.011281 2.071066 4 6 0 1.657181 0.032244 3.427663 5 6 0 0.733435 0.111931 4.474709 6 6 0 1.209354 0.126706 5.777820 7 6 0 2.560548 0.065994 6.081708 8 6 0 3.466391 -0.012846 5.028345 9 6 0 3.025881 -0.029896 3.715029 10 1 0 3.744631 -0.091813 2.904922 11 1 0 4.527934 -0.061184 5.238359 12 1 0 2.899435 0.079447 7.107960 13 35 0 -0.060428 0.235880 7.212342 14 1 0 -0.321025 0.159739 4.259746 15 1 0 2.047696 -0.047203 1.420572 16 8 0 -1.004631 0.120668 2.164325 17 1 0 -0.630286 -0.816291 -0.318786 18 1 0 -0.468835 0.935257 -0.363731 19 1 0 0.982581 -0.082888 -0.462061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517656 0.000000 3 N 2.438418 1.377854 0.000000 4 C 3.810842 2.518009 1.408156 0.000000 5 C 4.538647 3.045747 2.467101 1.398557 0.000000 6 C 5.907351 4.426911 3.709227 2.394307 1.387377 7 C 6.602465 5.226295 4.210405 2.803777 2.433701 8 C 6.111075 4.922132 3.677699 2.416082 2.791260 9 C 4.795232 3.725914 2.398266 1.399921 2.419202 10 H 4.744011 3.977885 2.603713 2.155481 3.401918 11 H 6.928108 5.847976 4.537038 3.395375 3.874449 12 H 7.680347 6.291200 5.291204 3.884585 3.409784 13 Br 7.218827 5.701716 5.317938 4.161183 2.853106 14 H 4.276972 2.768841 2.715936 2.149865 1.077209 15 H 2.496448 2.031709 1.007770 2.046272 3.328717 16 O 2.390139 1.215922 2.289357 2.947725 2.891162 17 H 1.090438 2.131056 3.169583 4.470839 5.069410 18 H 1.091255 2.131116 3.137057 4.439600 5.053100 19 H 1.091073 2.202107 2.552290 3.949468 4.946890 6 7 8 9 10 6 C 0.000000 7 C 1.386276 0.000000 8 C 2.382310 1.391525 0.000000 9 C 2.753071 2.413898 1.385330 0.000000 10 H 3.837828 3.393955 2.143030 1.084762 0.000000 11 H 3.367387 2.144299 1.083198 2.139551 2.461591 12 H 2.151251 1.080841 2.157488 3.397046 4.290596 13 Br 1.918885 2.859495 4.155738 4.671952 5.756712 14 H 2.155852 3.410542 3.868468 3.396242 4.292830 15 H 4.440571 4.690632 3.876842 2.494329 2.254967 16 O 4.237819 5.297110 5.311352 4.321154 4.811353 17 H 6.437555 7.205982 6.783811 5.500694 5.482432 18 H 6.417844 7.174711 6.742357 5.457183 5.430678 19 H 6.247517 6.732984 6.026506 4.650372 4.354949 11 12 13 14 15 11 H 0.000000 12 H 2.483383 0.000000 13 Br 5.003791 2.965832 0.000000 14 H 4.951656 4.300015 2.965051 0.000000 15 H 4.552722 5.752207 6.170002 3.703320 0.000000 16 O 6.331826 6.299441 5.136853 2.204457 3.146116 17 H 7.619664 8.271507 7.625594 4.691613 3.284577 18 H 7.572583 8.240377 7.619239 4.690397 3.237575 19 H 6.713032 7.810627 7.751512 4.904459 2.163342 16 17 18 19 16 O 0.000000 17 H 2.680274 0.000000 18 H 2.709557 1.759548 0.000000 19 H 3.299750 1.777567 1.775640 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.577059 -0.795260 0.005030 2 6 0 -3.059468 -0.783572 -0.002742 3 7 0 -2.494490 0.473116 0.001270 4 6 0 -1.135052 0.840307 0.000116 5 6 0 -0.093131 -0.092625 0.000853 6 6 0 1.213413 0.374022 0.000179 7 6 0 1.525593 1.724689 -0.000957 8 6 0 0.477246 2.639735 -0.001566 9 6 0 -0.839297 2.208629 -0.001053 10 1 0 -1.645416 2.934495 -0.001680 11 1 0 0.693770 3.701072 -0.002225 12 1 0 2.554330 2.056229 -0.001499 13 35 0 2.640882 -0.908339 0.000973 14 1 0 -0.314562 -1.146830 0.001494 15 1 0 -3.140601 1.246512 0.001695 16 8 0 -2.415343 -1.814851 -0.008556 17 1 0 -4.922581 -1.378131 -0.849330 18 1 0 -4.913629 -1.306051 0.908717 19 1 0 -5.031491 0.196024 -0.030844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4161202 0.4023649 0.3139442 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 804.0452773629 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 371 RedAO= T EigKep= 1.16D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163643/Gau-439113.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000022 0.000022 -0.000051 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94034251 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053438 0.000298122 -0.000003976 2 6 -0.000095827 -0.000064895 -0.000045467 3 7 0.000062164 -0.000085715 0.000033300 4 6 0.000040207 0.000030664 -0.000052121 5 6 -0.000004352 -0.000011988 0.000079386 6 6 -0.000044932 0.000006757 -0.000066143 7 6 0.000045938 -0.000013162 -0.000003788 8 6 0.000000031 0.000022104 0.000045384 9 6 -0.000041111 -0.000007305 -0.000004844 10 1 0.000004170 0.000007796 -0.000000767 11 1 0.000000857 -0.000013465 -0.000003145 12 1 -0.000001910 0.000004733 0.000000044 13 35 0.000000644 0.000001344 0.000008626 14 1 -0.000003035 -0.000002209 -0.000006590 15 1 -0.000010291 0.000040338 0.000023451 16 8 0.000072843 0.000031502 -0.000011405 17 1 -0.000023235 -0.000091950 -0.000025559 18 1 -0.000037389 -0.000060136 0.000009202 19 1 -0.000018211 -0.000092534 0.000024412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298122 RMS 0.000055835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091156 RMS 0.000025756 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -3.74D-06 DEPred=-3.14D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 1.7328D+00 7.9880D-02 Trust test= 1.19D+00 RLast= 2.66D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00010 0.00628 0.01724 0.01912 0.01965 Eigenvalues --- 0.02121 0.02173 0.02188 0.02222 0.02232 Eigenvalues --- 0.02244 0.02258 0.02263 0.04464 0.07648 Eigenvalues --- 0.07904 0.15650 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16038 0.16675 0.16802 0.17359 Eigenvalues --- 0.22005 0.23140 0.23474 0.23511 0.24589 Eigenvalues --- 0.25002 0.25685 0.30254 0.30854 0.31386 Eigenvalues --- 0.33037 0.35434 0.35604 0.35883 0.35924 Eigenvalues --- 0.39396 0.42636 0.43063 0.46024 0.46341 Eigenvalues --- 0.46637 0.47472 0.47947 0.49198 0.52709 Eigenvalues --- 0.97807 Eigenvalue 1 is 9.95D-05 Eigenvector: D3 D1 D5 D4 D2 1 0.42480 0.41823 0.41135 0.40080 0.39422 D6 D7 D13 D14 D8 1 0.38734 -0.04680 -0.04639 -0.04445 -0.02708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.02254612D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14291 0.08015 -0.11113 -0.09014 -0.02178 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00860310 RMS(Int)= 0.00008883 Iteration 2 RMS(Cart)= 0.00009309 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86795 -0.00001 0.00006 -0.00002 0.00003 2.86798 R2 2.06063 0.00009 0.00027 0.00024 0.00052 2.06115 R3 2.06217 -0.00004 -0.00031 -0.00008 -0.00040 2.06178 R4 2.06183 -0.00002 -0.00002 -0.00007 -0.00009 2.06174 R5 2.60377 0.00007 -0.00004 0.00017 0.00012 2.60389 R6 2.29776 -0.00007 0.00003 -0.00008 -0.00005 2.29771 R7 2.66103 -0.00000 0.00002 0.00000 0.00002 2.66105 R8 1.90441 -0.00003 -0.00001 -0.00005 -0.00006 1.90435 R9 2.64289 0.00004 -0.00002 0.00010 0.00008 2.64297 R10 2.64547 -0.00002 0.00003 -0.00005 -0.00002 2.64545 R11 2.62176 -0.00004 0.00004 -0.00010 -0.00006 2.62171 R12 2.03563 0.00000 -0.00001 0.00000 -0.00001 2.03562 R13 2.61968 0.00003 -0.00004 0.00007 0.00004 2.61972 R14 3.62617 0.00001 -0.00001 0.00003 0.00003 3.62619 R15 2.62960 -0.00003 0.00003 -0.00007 -0.00004 2.62957 R16 2.04249 -0.00000 0.00000 -0.00000 -0.00000 2.04249 R17 2.61789 0.00003 -0.00003 0.00006 0.00003 2.61792 R18 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R19 2.04990 0.00000 0.00000 0.00001 0.00001 2.04991 A1 1.89331 -0.00003 0.00001 -0.00020 -0.00020 1.89312 A2 1.89258 0.00004 -0.00038 0.00036 -0.00002 1.89255 A3 1.99250 -0.00002 0.00035 -0.00010 0.00025 1.99275 A4 1.87643 -0.00001 -0.00012 -0.00015 -0.00027 1.87617 A5 1.90488 -0.00004 -0.00049 -0.00054 -0.00102 1.90386 A6 1.90079 0.00006 0.00061 0.00062 0.00123 1.90202 A7 2.00098 0.00007 0.00009 0.00027 0.00036 2.00133 A8 2.12141 0.00000 -0.00015 -0.00009 -0.00024 2.12117 A9 2.16079 -0.00007 0.00006 -0.00018 -0.00012 2.16068 A10 2.25710 -0.00003 0.00010 -0.00010 -0.00000 2.25710 A11 2.02312 0.00003 -0.00005 0.00011 0.00006 2.02318 A12 2.00296 0.00001 -0.00005 -0.00001 -0.00006 2.00290 A13 2.14752 -0.00001 0.00005 0.00001 0.00007 2.14758 A14 2.04748 0.00002 -0.00006 0.00005 -0.00000 2.04747 A15 2.08819 -0.00001 0.00001 -0.00007 -0.00006 2.08813 A16 2.06829 0.00000 -0.00000 0.00002 0.00001 2.06830 A17 2.09403 -0.00001 -0.00000 -0.00003 -0.00004 2.09399 A18 2.12087 0.00000 0.00001 0.00002 0.00002 2.12090 A19 2.14098 0.00001 -0.00000 0.00003 0.00003 2.14101 A20 2.06665 0.00001 -0.00002 0.00004 0.00002 2.06667 A21 2.07555 -0.00002 0.00002 -0.00007 -0.00005 2.07551 A22 2.06126 -0.00000 0.00001 -0.00002 -0.00002 2.06125 A23 2.10971 -0.00000 0.00002 -0.00001 0.00001 2.10972 A24 2.11221 0.00000 -0.00003 0.00003 0.00001 2.11222 A25 2.10753 -0.00000 0.00000 -0.00002 -0.00001 2.10752 A26 2.08716 0.00001 -0.00002 0.00004 0.00002 2.08717 A27 2.08849 -0.00000 0.00002 -0.00002 -0.00000 2.08849 A28 2.10012 0.00001 -0.00000 0.00006 0.00005 2.10017 A29 2.09099 -0.00000 -0.00001 -0.00001 -0.00002 2.09097 A30 2.09208 -0.00001 0.00002 -0.00005 -0.00003 2.09205 D1 2.17194 -0.00002 -0.02768 -0.00041 -0.02808 2.14386 D2 -0.97274 -0.00003 -0.02646 -0.00017 -0.02663 -0.99937 D3 -2.07834 -0.00002 -0.02802 -0.00049 -0.02852 -2.10686 D4 1.06016 -0.00004 -0.02681 -0.00026 -0.02707 1.03309 D5 0.04390 0.00006 -0.02729 0.00050 -0.02679 0.01711 D6 -3.10078 0.00004 -0.02607 0.00074 -0.02534 -3.12612 D7 3.13807 -0.00001 0.00285 -0.00023 0.00263 3.14069 D8 -0.00792 0.00002 0.00084 0.00179 0.00262 -0.00529 D9 -0.00036 0.00000 0.00161 -0.00047 0.00114 0.00078 D10 3.13684 0.00003 -0.00041 0.00154 0.00114 3.13798 D11 -0.00560 0.00002 0.00253 0.00090 0.00342 -0.00218 D12 3.13664 0.00002 0.00229 0.00090 0.00319 3.13983 D13 3.14034 -0.00001 0.00452 -0.00110 0.00342 -3.13942 D14 -0.00060 -0.00001 0.00429 -0.00109 0.00320 0.00259 D15 -3.14111 0.00000 -0.00035 0.00018 -0.00017 -3.14128 D16 0.00094 -0.00000 -0.00067 0.00018 -0.00049 0.00045 D17 -0.00018 0.00000 -0.00011 0.00017 0.00006 -0.00012 D18 -3.14131 0.00000 -0.00043 0.00018 -0.00026 -3.14157 D19 3.14104 0.00000 0.00041 -0.00012 0.00029 3.14133 D20 -0.00068 0.00000 0.00050 -0.00003 0.00046 -0.00021 D21 0.00007 -0.00000 0.00018 -0.00011 0.00007 0.00014 D22 3.14154 0.00000 0.00027 -0.00003 0.00024 -3.14140 D23 0.00020 -0.00000 -0.00000 -0.00017 -0.00017 0.00003 D24 -3.14146 -0.00000 0.00005 -0.00011 -0.00006 -3.14152 D25 3.14133 -0.00000 0.00033 -0.00017 0.00015 3.14148 D26 -0.00033 -0.00000 0.00038 -0.00012 0.00026 -0.00007 D27 -0.00011 0.00000 0.00004 0.00009 0.00014 0.00003 D28 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D29 3.14155 0.00000 -0.00001 0.00004 0.00003 3.14158 D30 0.00011 -0.00000 -0.00005 -0.00005 -0.00010 0.00002 D31 -0.00000 -0.00000 0.00003 -0.00003 -0.00000 -0.00000 D32 3.14135 0.00000 -0.00008 0.00016 0.00008 3.14143 D33 3.14143 0.00000 0.00007 0.00006 0.00013 3.14156 D34 -0.00040 0.00001 -0.00004 0.00025 0.00021 -0.00019 D35 0.00002 0.00000 -0.00014 0.00004 -0.00010 -0.00008 D36 -3.14144 -0.00000 -0.00023 -0.00004 -0.00028 3.14147 D37 -3.14133 -0.00000 -0.00004 -0.00015 -0.00019 -3.14152 D38 0.00039 -0.00001 -0.00013 -0.00023 -0.00036 0.00003 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.040350 0.001800 NO RMS Displacement 0.008603 0.001200 NO Predicted change in Energy=-4.962158D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002220 0.017556 -0.003145 2 6 0 0.021210 0.059829 1.513757 3 7 0 1.280488 0.011623 2.071031 4 6 0 1.657311 0.032275 3.427687 5 6 0 0.733562 0.113108 4.474697 6 6 0 1.209377 0.127239 5.777821 7 6 0 2.560466 0.064604 6.081871 8 6 0 3.466297 -0.015390 5.028609 9 6 0 3.025878 -0.031684 3.715236 10 1 0 3.744657 -0.094263 2.905201 11 1 0 4.527749 -0.065317 5.238715 12 1 0 2.899263 0.077592 7.108158 13 35 0 -0.060366 0.238086 7.212269 14 1 0 -0.320793 0.162558 4.259612 15 1 0 2.047837 -0.050921 1.420800 16 8 0 -1.003760 0.132391 2.163810 17 1 0 -0.611920 -0.831084 -0.315758 18 1 0 -0.490187 0.923406 -0.366054 19 1 0 0.983794 -0.062934 -0.463180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517672 0.000000 3 N 2.438766 1.377919 0.000000 4 C 3.811150 2.518077 1.408168 0.000000 5 C 4.538896 3.045890 2.467192 1.398598 0.000000 6 C 5.907586 4.427022 3.709275 2.394326 1.387348 7 C 6.602802 5.226424 4.210462 2.803824 2.433709 8 C 6.111484 4.922242 3.677738 2.416124 2.791267 9 C 4.795640 3.725978 2.398264 1.399911 2.419185 10 H 4.744478 3.977929 2.603686 2.155462 3.401913 11 H 6.928534 5.848065 4.537052 3.395403 3.874457 12 H 7.680680 6.291330 5.291260 3.884632 3.409786 13 Br 7.219018 5.701883 5.318036 4.161230 2.853111 14 H 4.277104 2.768978 2.716021 2.149876 1.077205 15 H 2.497006 2.031778 1.007738 2.046223 3.328740 16 O 2.389972 1.215894 2.289320 2.947661 2.891169 17 H 1.090711 2.131128 3.160399 4.461858 5.064610 18 H 1.091045 2.130958 3.147383 4.449531 5.058361 19 H 1.091024 2.202253 2.552608 3.949877 4.947346 6 7 8 9 10 6 C 0.000000 7 C 1.386294 0.000000 8 C 2.382299 1.391506 0.000000 9 C 2.753033 2.413885 1.385346 0.000000 10 H 3.837793 3.393933 2.143028 1.084766 0.000000 11 H 3.367390 2.144294 1.083198 2.139564 2.461576 12 H 2.151274 1.080841 2.157474 3.397041 4.290579 13 Br 1.918899 2.859485 4.155715 4.671928 5.756691 14 H 2.155835 3.410553 3.868471 3.396215 4.292816 15 H 4.440540 4.690600 3.876800 2.494268 2.254890 16 O 4.237815 5.297122 5.311339 4.321091 4.811289 17 H 6.431735 7.196940 6.771962 5.488308 5.467837 18 H 6.424142 7.184690 6.755553 5.471000 5.447079 19 H 6.247972 6.733487 6.027008 4.650832 4.355380 11 12 13 14 15 11 H 0.000000 12 H 2.483386 0.000000 13 Br 5.003776 2.965806 0.000000 14 H 4.951659 4.300023 2.965081 0.000000 15 H 4.552653 5.752172 6.170021 3.703355 0.000000 16 O 6.331802 6.299458 5.136935 2.204482 3.146095 17 H 7.606232 8.262483 7.623551 4.691065 3.270870 18 H 7.587535 8.250310 7.621377 4.690882 3.253263 19 H 6.713510 7.811141 7.751993 4.904851 2.163726 16 17 18 19 16 O 0.000000 17 H 2.688881 0.000000 18 H 2.699940 1.759427 0.000000 19 H 3.299940 1.777102 1.776209 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.577253 -0.795415 0.001429 2 6 0 -3.059630 -0.783355 -0.001013 3 7 0 -2.494507 0.473344 0.000532 4 6 0 -1.135019 0.840401 0.000021 5 6 0 -0.093101 -0.092596 0.000247 6 6 0 1.213437 0.373979 0.000075 7 6 0 1.525723 1.724642 -0.000274 8 6 0 0.477444 2.639738 -0.000420 9 6 0 -0.839133 2.208685 -0.000227 10 1 0 -1.645199 2.934615 -0.000226 11 1 0 0.694012 3.701066 -0.000542 12 1 0 2.554480 2.056115 -0.000453 13 35 0 2.640880 -0.908432 0.000267 14 1 0 -0.314606 -1.146780 0.000419 15 1 0 -3.140475 1.246814 -0.001699 16 8 0 -2.415495 -1.814610 -0.002385 17 1 0 -4.919703 -1.357373 -0.868388 18 1 0 -4.916622 -1.328544 0.890800 19 1 0 -5.031992 0.196220 -0.012917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4161009 0.4023478 0.3139320 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 804.0371935931 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 371 RedAO= T EigKep= 1.16D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163643/Gau-439113.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000197 0.000008 0.000015 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) = -3013.94034307 A.U. after 8 cycles NFock= 8 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 0.000003229 0.000133769 0.000014932 2 6 -0.000052336 -0.000001537 -0.000030807 3 7 0.000010474 -0.000090041 0.000008364 4 6 0.000025163 0.000025763 -0.000029752 5 6 0.000001347 -0.000000461 0.000036906 6 6 -0.000033120 -0.000002398 -0.000041460 7 6 0.000034281 -0.000004546 -0.000003876 8 6 -0.000003517 0.000008503 0.000031717 9 6 -0.000027326 -0.000006520 -0.000010355 10 1 0.000003277 0.000000503 0.000000423 11 1 0.000000453 -0.000005486 -0.000003983 12 1 -0.000003564 0.000002628 0.000000472 13 35 0.000000498 0.000001047 0.000004793 14 1 -0.000006769 0.000000091 -0.000005090 15 1 0.000008218 0.000048303 -0.000003077 16 8 0.000033714 0.000009145 0.000019000 17 1 0.000001770 -0.000044232 -0.000006924 18 1 -0.000008237 -0.000026424 0.000003260 19 1 0.000012445 -0.000048107 0.000015458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133769 RMS 0.000029418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047405 RMS 0.000015538 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -5.55D-07 DEPred=-4.96D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 6.68D-02 DXMaxT set to 1.03D+00 ITU= 0 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00009 0.00667 0.01598 0.01928 0.01968 Eigenvalues --- 0.02119 0.02173 0.02189 0.02221 0.02230 Eigenvalues --- 0.02244 0.02259 0.02263 0.04476 0.07094 Eigenvalues --- 0.07791 0.15635 0.15997 0.16000 0.16000 Eigenvalues --- 0.16008 0.16029 0.16616 0.16738 0.17358 Eigenvalues --- 0.22004 0.23113 0.23407 0.23510 0.24630 Eigenvalues --- 0.24999 0.26074 0.30304 0.30974 0.31576 Eigenvalues --- 0.32666 0.35433 0.35604 0.35820 0.35904 Eigenvalues --- 0.38928 0.42635 0.43056 0.45887 0.46351 Eigenvalues --- 0.46631 0.47407 0.47864 0.48750 0.52666 Eigenvalues --- 0.97711 Eigenvalue 1 is 9.49D-05 Eigenvector: D3 D1 D5 D4 D2 1 0.42600 0.42004 0.41015 0.40129 0.39534 D6 D7 D8 D13 D14 1 0.38544 -0.04261 -0.03688 -0.03540 -0.03219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.20864207D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.53073 -1.35925 -0.54737 -0.00787 0.46354 RFO-DIIS coefs: -0.07977 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00661662 RMS(Int)= 0.00005335 Iteration 2 RMS(Cart)= 0.00005550 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86798 -0.00003 -0.00010 -0.00004 -0.00015 2.86784 R2 2.06115 0.00004 0.00050 -0.00006 0.00045 2.06159 R3 2.06178 -0.00002 -0.00033 -0.00001 -0.00034 2.06143 R4 2.06174 0.00001 -0.00010 0.00009 -0.00001 2.06173 R5 2.60389 0.00000 0.00017 -0.00007 0.00010 2.60399 R6 2.29771 -0.00002 -0.00012 0.00007 -0.00005 2.29766 R7 2.66105 -0.00002 -0.00008 0.00004 -0.00004 2.66101 R8 1.90435 0.00001 -0.00007 0.00007 -0.00001 1.90434 R9 2.64297 0.00001 0.00011 0.00000 0.00012 2.64308 R10 2.64545 -0.00002 -0.00008 0.00000 -0.00008 2.64537 R11 2.62171 -0.00003 -0.00016 0.00002 -0.00014 2.62157 R12 2.03562 0.00001 0.00003 -0.00002 0.00001 2.03563 R13 2.61972 0.00002 0.00012 -0.00001 0.00010 2.61982 R14 3.62619 0.00000 0.00004 0.00000 0.00005 3.62624 R15 2.62957 -0.00002 -0.00009 0.00000 -0.00009 2.62948 R16 2.04249 -0.00000 -0.00000 0.00000 -0.00000 2.04249 R17 2.61792 0.00002 0.00009 -0.00000 0.00008 2.61801 R18 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 R19 2.04991 0.00000 0.00001 0.00000 0.00001 2.04992 A1 1.89312 -0.00001 -0.00043 0.00012 -0.00031 1.89281 A2 1.89255 0.00003 0.00015 0.00007 0.00023 1.89278 A3 1.99275 -0.00003 0.00045 -0.00047 -0.00002 1.99273 A4 1.87617 0.00000 -0.00049 0.00037 -0.00012 1.87605 A5 1.90386 -0.00001 -0.00118 0.00011 -0.00107 1.90279 A6 1.90202 0.00003 0.00144 -0.00016 0.00128 1.90330 A7 2.00133 -0.00002 0.00052 -0.00050 0.00002 2.00135 A8 2.12117 0.00005 -0.00021 0.00032 0.00011 2.12128 A9 2.16068 -0.00003 -0.00031 0.00019 -0.00012 2.16055 A10 2.25710 -0.00004 -0.00048 0.00032 -0.00016 2.25694 A11 2.02318 0.00002 0.00037 -0.00024 0.00013 2.02331 A12 2.00290 0.00002 0.00012 -0.00008 0.00004 2.00294 A13 2.14758 -0.00003 -0.00012 0.00010 -0.00002 2.14757 A14 2.04747 0.00003 0.00016 -0.00008 0.00007 2.04754 A15 2.08813 0.00000 -0.00004 -0.00002 -0.00005 2.08808 A16 2.06830 0.00000 0.00000 0.00000 0.00001 2.06831 A17 2.09399 -0.00000 -0.00007 0.00002 -0.00005 2.09394 A18 2.12090 0.00000 0.00006 -0.00002 0.00004 2.12093 A19 2.14101 0.00000 0.00003 0.00001 0.00004 2.14104 A20 2.06667 0.00001 0.00006 -0.00001 0.00005 2.06672 A21 2.07551 -0.00001 -0.00009 -0.00000 -0.00009 2.07542 A22 2.06125 -0.00000 -0.00001 -0.00001 -0.00003 2.06122 A23 2.10972 -0.00000 -0.00002 -0.00001 -0.00003 2.10968 A24 2.11222 0.00000 0.00004 0.00002 0.00006 2.11228 A25 2.10752 -0.00000 -0.00003 0.00001 -0.00002 2.10750 A26 2.08717 0.00001 0.00007 0.00000 0.00007 2.08725 A27 2.08849 -0.00000 -0.00004 -0.00001 -0.00006 2.08844 A28 2.10017 0.00000 0.00004 0.00001 0.00005 2.10022 A29 2.09097 0.00000 0.00001 -0.00000 0.00001 2.09098 A30 2.09205 -0.00000 -0.00006 -0.00001 -0.00006 2.09199 D1 2.14386 -0.00002 -0.02170 -0.00040 -0.02210 2.12176 D2 -0.99937 -0.00002 -0.02064 -0.00005 -0.02070 -1.02007 D3 -2.10686 -0.00001 -0.02243 0.00015 -0.02229 -2.12915 D4 1.03309 -0.00001 -0.02138 0.00049 -0.02088 1.01221 D5 0.01711 0.00003 -0.02017 -0.00032 -0.02048 -0.00337 D6 -3.12612 0.00003 -0.01911 0.00003 -0.01908 3.13799 D7 3.14069 -0.00000 0.00149 -0.00017 0.00132 -3.14117 D8 -0.00529 0.00003 0.00379 0.00065 0.00444 -0.00086 D9 0.00078 -0.00000 0.00041 -0.00053 -0.00012 0.00067 D10 3.13798 0.00002 0.00271 0.00029 0.00300 3.14098 D11 -0.00218 0.00001 0.00295 0.00027 0.00322 0.00104 D12 3.13983 0.00001 0.00267 0.00007 0.00274 -3.14061 D13 -3.13942 -0.00002 0.00068 -0.00054 0.00014 -3.13928 D14 0.00259 -0.00002 0.00040 -0.00074 -0.00034 0.00225 D15 -3.14128 -0.00000 -0.00007 -0.00030 -0.00037 3.14153 D16 0.00045 -0.00000 -0.00019 -0.00038 -0.00057 -0.00013 D17 -0.00012 0.00000 0.00022 -0.00011 0.00012 -0.00000 D18 -3.14157 0.00000 0.00010 -0.00018 -0.00008 3.14153 D19 3.14133 0.00000 0.00019 0.00019 0.00039 -3.14146 D20 -0.00021 0.00000 0.00027 0.00016 0.00043 0.00022 D21 0.00014 -0.00000 -0.00008 0.00001 -0.00007 0.00007 D22 -3.14140 -0.00000 -0.00001 -0.00003 -0.00003 -3.14144 D23 0.00003 -0.00000 -0.00023 0.00016 -0.00008 -0.00005 D24 -3.14152 -0.00000 -0.00019 0.00007 -0.00011 3.14155 D25 3.14148 -0.00000 -0.00011 0.00023 0.00012 -3.14158 D26 -0.00007 -0.00000 -0.00006 0.00015 0.00009 0.00002 D27 0.00003 -0.00000 0.00010 -0.00010 -0.00000 0.00003 D28 -3.14154 -0.00000 -0.00004 -0.00004 -0.00009 3.14156 D29 3.14158 0.00000 0.00005 -0.00002 0.00003 -3.14157 D30 0.00002 0.00000 -0.00009 0.00004 -0.00005 -0.00004 D31 -0.00000 0.00000 0.00005 -0.00000 0.00005 0.00004 D32 3.14143 0.00000 0.00027 -0.00005 0.00022 -3.14153 D33 3.14156 0.00000 0.00019 -0.00006 0.00013 -3.14149 D34 -0.00019 0.00000 0.00041 -0.00011 0.00030 0.00012 D35 -0.00008 0.00000 -0.00006 0.00005 -0.00001 -0.00009 D36 3.14147 0.00000 -0.00013 0.00008 -0.00005 3.14142 D37 -3.14152 -0.00000 -0.00028 0.00010 -0.00018 3.14149 D38 0.00003 -0.00000 -0.00035 0.00013 -0.00022 -0.00019 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.030917 0.001800 NO RMS Displacement 0.006617 0.001200 NO Predicted change in Energy=-7.563101D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002298 0.018000 -0.003073 2 6 0 0.021514 0.063763 1.513644 3 7 0 1.280683 0.011355 2.070921 4 6 0 1.657447 0.032145 3.427570 5 6 0 0.733647 0.113991 4.474539 6 6 0 1.209324 0.127716 5.777640 7 6 0 2.560356 0.063626 6.081892 8 6 0 3.466183 -0.017455 5.028771 9 6 0 3.025858 -0.033330 3.715315 10 1 0 3.744701 -0.096726 2.905392 11 1 0 4.527561 -0.068734 5.238927 12 1 0 2.898996 0.076420 7.108231 13 35 0 -0.060374 0.240141 7.212038 14 1 0 -0.320622 0.164690 4.259302 15 1 0 2.047982 -0.052082 1.420722 16 8 0 -1.003032 0.140904 2.163789 17 1 0 -0.597298 -0.842197 -0.313240 18 1 0 -0.506548 0.914013 -0.367595 19 1 0 0.984565 -0.047564 -0.463647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517594 0.000000 3 N 2.438757 1.377973 0.000000 4 C 3.811071 2.518013 1.408148 0.000000 5 C 4.538705 3.045744 2.467218 1.398660 0.000000 6 C 5.907343 4.426809 3.709231 2.394322 1.387273 7 C 6.602732 5.226338 4.210485 2.803865 2.433718 8 C 6.111552 4.922241 3.677787 2.416160 2.791273 9 C 4.795703 3.725971 2.398263 1.399869 2.419165 10 H 4.744716 3.978045 2.603730 2.155437 3.401922 11 H 6.928616 5.848055 4.537058 3.395401 3.874463 12 H 7.680596 6.291221 5.291282 3.884671 3.409762 13 Br 7.218763 5.701711 5.318069 4.161294 2.853118 14 H 4.276762 2.768733 2.716009 2.149908 1.077209 15 H 2.497149 2.031902 1.007735 2.046228 3.328792 16 O 2.389951 1.215867 2.289271 2.947392 2.890734 17 H 1.090948 2.131009 3.152711 4.454437 5.060489 18 H 1.090864 2.130923 3.155209 4.456887 5.062053 19 H 1.091021 2.202167 2.552487 3.949771 4.947195 6 7 8 9 10 6 C 0.000000 7 C 1.386350 0.000000 8 C 2.382288 1.391460 0.000000 9 C 2.752983 2.413872 1.385390 0.000000 10 H 3.837750 3.393897 2.143034 1.084772 0.000000 11 H 3.367418 2.144296 1.083198 2.139570 2.461512 12 H 2.151301 1.080839 2.157468 3.397060 4.290577 13 Br 1.918924 2.859478 4.155673 4.671904 5.756673 14 H 2.155794 3.410584 3.868482 3.396184 4.292815 15 H 4.440541 4.690673 3.876920 2.494343 2.255015 16 O 4.237287 5.296719 5.311034 4.320826 4.811175 17 H 6.426775 7.189507 6.762334 5.478209 5.456031 18 H 6.428560 7.192005 6.765426 5.481377 5.459592 19 H 6.247791 6.733465 6.027104 4.650892 4.355593 11 12 13 14 15 11 H 0.000000 12 H 2.483463 0.000000 13 Br 5.003771 2.965713 0.000000 14 H 4.951669 4.300014 2.965142 0.000000 15 H 4.552722 5.752260 6.170081 3.703351 0.000000 16 O 6.331499 6.299006 5.136464 2.203956 3.146121 17 H 7.595327 8.255069 7.621650 4.690258 3.260125 18 H 7.598759 8.257557 7.622598 4.690867 3.264512 19 H 6.713615 7.811130 7.751826 4.904571 2.163729 16 17 18 19 16 O 0.000000 17 H 2.695698 0.000000 18 H 2.692972 1.759393 0.000000 19 H 3.299922 1.776613 1.776872 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.577084 -0.795682 -0.000894 2 6 0 -3.059540 -0.783371 0.000277 3 7 0 -2.494585 0.473465 -0.000370 4 6 0 -1.135115 0.840506 -0.000093 5 6 0 -0.093173 -0.092557 -0.000266 6 6 0 1.213311 0.373949 -0.000044 7 6 0 1.525705 1.724643 0.000287 8 6 0 0.477502 2.639756 0.000432 9 6 0 -0.839130 2.208726 0.000299 10 1 0 -1.645134 2.934733 0.000581 11 1 0 0.694041 3.701089 0.000636 12 1 0 2.554496 2.056006 0.000484 13 35 0 2.640799 -0.908450 -0.000210 14 1 0 -0.314754 -1.146731 -0.000509 15 1 0 -3.140576 1.246913 -0.002316 16 8 0 -2.415135 -1.814425 0.001911 17 1 0 -4.917255 -1.340990 -0.882421 18 1 0 -4.918512 -1.345932 0.876965 19 1 0 -5.031946 0.195994 0.001253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4160760 0.4023756 0.3139478 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 804.0468633263 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 371 RedAO= T EigKep= 1.16D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163643/Gau-439113.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000154 0.000006 -0.000005 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) = -3013.94034330 A.U. after 9 cycles NFock= 9 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 -0.000044951 -0.000058296 -0.000007574 2 6 0.000026199 0.000052438 0.000002856 3 7 -0.000021373 -0.000033362 0.000001348 4 6 0.000000247 -0.000001244 0.000007269 5 6 -0.000001204 0.000002767 -0.000018324 6 6 0.000007968 0.000001811 0.000013823 7 6 -0.000005462 0.000002085 -0.000000166 8 6 -0.000002021 -0.000003953 -0.000005369 9 6 0.000006861 -0.000001756 -0.000000858 10 1 -0.000000478 -0.000003800 0.000000957 11 1 0.000000028 0.000004405 0.000000155 12 1 -0.000000936 -0.000002140 0.000000378 13 35 0.000000034 -0.000000961 -0.000002169 14 1 0.000000261 0.000001758 0.000000775 15 1 0.000004680 0.000019487 -0.000006882 16 8 -0.000013874 -0.000015215 0.000013667 17 1 0.000012769 0.000010265 0.000001683 18 1 0.000021392 0.000008723 -0.000008126 19 1 0.000009860 0.000016989 0.000006557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058296 RMS 0.000015499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027623 RMS 0.000007793 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -2.34D-07 DEPred=-7.56D-08 R= 3.10D+00 Trust test= 3.10D+00 RLast= 5.18D-02 DXMaxT set to 1.03D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00009 0.00700 0.01048 0.01817 0.01966 Eigenvalues --- 0.02119 0.02175 0.02188 0.02223 0.02233 Eigenvalues --- 0.02245 0.02259 0.02268 0.04504 0.07183 Eigenvalues --- 0.08049 0.15671 0.15971 0.16000 0.16000 Eigenvalues --- 0.16005 0.16026 0.16459 0.16762 0.17359 Eigenvalues --- 0.22006 0.23117 0.23393 0.23510 0.24629 Eigenvalues --- 0.24994 0.26150 0.30305 0.30996 0.31374 Eigenvalues --- 0.32850 0.35434 0.35604 0.35844 0.35905 Eigenvalues --- 0.38939 0.42627 0.43056 0.45807 0.46364 Eigenvalues --- 0.46606 0.47363 0.47810 0.48836 0.52200 Eigenvalues --- 0.97955 Eigenvalue 1 is 9.48D-05 Eigenvector: D3 D1 D5 D4 D2 1 0.42674 0.42142 0.41168 0.39993 0.39461 D6 D8 D7 D11 D12 1 0.38487 -0.04655 -0.04058 -0.02795 -0.02472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.19423447D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35854 -0.88857 0.54201 -0.01198 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00218849 RMS(Int)= 0.00000567 Iteration 2 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86784 0.00001 -0.00007 0.00010 0.00003 2.86787 R2 2.06159 -0.00002 -0.00011 -0.00001 -0.00012 2.06148 R3 2.06143 0.00000 0.00008 -0.00001 0.00008 2.06151 R4 2.06173 0.00000 0.00005 -0.00004 0.00001 2.06174 R5 2.60399 -0.00001 -0.00003 0.00002 -0.00001 2.60398 R6 2.29766 0.00002 0.00001 0.00001 0.00002 2.29767 R7 2.66101 -0.00000 -0.00003 0.00002 -0.00001 2.66101 R8 1.90434 0.00001 0.00003 -0.00002 0.00001 1.90435 R9 2.64308 -0.00001 0.00000 -0.00001 -0.00001 2.64307 R10 2.64537 0.00000 -0.00002 0.00002 0.00000 2.64537 R11 2.62157 0.00001 -0.00002 0.00003 0.00001 2.62158 R12 2.03563 -0.00000 0.00001 -0.00001 0.00000 2.03563 R13 2.61982 -0.00001 0.00002 -0.00002 -0.00000 2.61982 R14 3.62624 -0.00000 0.00000 -0.00001 -0.00001 3.62623 R15 2.62948 0.00000 -0.00001 0.00001 -0.00000 2.62948 R16 2.04249 0.00000 -0.00000 0.00000 -0.00000 2.04249 R17 2.61801 -0.00000 0.00001 -0.00001 0.00000 2.61801 R18 2.04695 -0.00000 -0.00000 0.00000 0.00000 2.04695 R19 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.89281 0.00001 -0.00000 0.00009 0.00008 1.89290 A2 1.89278 0.00001 0.00012 0.00006 0.00018 1.89296 A3 1.99273 -0.00002 -0.00018 -0.00008 -0.00025 1.99248 A4 1.87605 0.00001 0.00012 0.00004 0.00016 1.87621 A5 1.90279 0.00001 0.00014 0.00005 0.00019 1.90298 A6 1.90330 -0.00001 -0.00018 -0.00015 -0.00033 1.90297 A7 2.00135 -0.00003 -0.00020 0.00009 -0.00011 2.00124 A8 2.12128 0.00002 0.00019 -0.00007 0.00012 2.12140 A9 2.16055 0.00001 0.00002 -0.00002 -0.00000 2.16055 A10 2.25694 0.00001 -0.00005 0.00011 0.00005 2.25699 A11 2.02331 -0.00001 0.00001 -0.00005 -0.00004 2.02327 A12 2.00294 -0.00000 0.00004 -0.00006 -0.00002 2.00292 A13 2.14757 -0.00000 -0.00004 0.00002 -0.00002 2.14754 A14 2.04754 -0.00000 0.00003 -0.00002 0.00001 2.04755 A15 2.08808 0.00000 0.00001 -0.00000 0.00001 2.08809 A16 2.06831 -0.00000 -0.00000 -0.00000 -0.00000 2.06830 A17 2.09394 0.00000 0.00000 0.00000 0.00001 2.09395 A18 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A19 2.14104 -0.00000 -0.00000 -0.00000 -0.00000 2.14104 A20 2.06672 -0.00000 0.00001 -0.00001 -0.00000 2.06672 A21 2.07542 0.00000 -0.00001 0.00001 0.00000 2.07542 A22 2.06122 0.00000 -0.00000 0.00000 0.00000 2.06122 A23 2.10968 -0.00000 -0.00002 0.00001 -0.00001 2.10967 A24 2.11228 0.00000 0.00002 -0.00001 0.00001 2.11229 A25 2.10750 0.00000 0.00000 0.00000 0.00001 2.10751 A26 2.08725 -0.00000 0.00002 -0.00001 0.00000 2.08725 A27 2.08844 -0.00000 -0.00002 0.00001 -0.00001 2.08843 A28 2.10022 -0.00000 -0.00001 0.00000 -0.00001 2.10021 A29 2.09098 0.00000 0.00001 -0.00000 0.00001 2.09099 A30 2.09199 0.00000 -0.00000 0.00000 0.00000 2.09199 D1 2.12176 -0.00001 0.00686 -0.00010 0.00675 2.12851 D2 -1.02007 0.00000 0.00663 0.00007 0.00670 -1.01337 D3 -2.12915 0.00001 0.00706 0.00002 0.00708 -2.12207 D4 1.01221 0.00002 0.00683 0.00020 0.00703 1.01924 D5 -0.00337 -0.00002 0.00679 -0.00018 0.00662 0.00324 D6 3.13799 -0.00000 0.00657 -0.00000 0.00656 -3.13864 D7 -3.14117 0.00001 -0.00086 0.00009 -0.00077 3.14125 D8 -0.00086 0.00002 0.00024 0.00014 0.00038 -0.00048 D9 0.00067 -0.00001 -0.00063 -0.00009 -0.00072 -0.00005 D10 3.14098 -0.00000 0.00047 -0.00003 0.00044 3.14141 D11 0.00104 -0.00000 -0.00054 -0.00007 -0.00061 0.00044 D12 -3.14061 -0.00000 -0.00060 0.00004 -0.00055 -3.14117 D13 -3.13928 -0.00001 -0.00162 -0.00013 -0.00175 -3.14103 D14 0.00225 -0.00001 -0.00168 -0.00001 -0.00169 0.00056 D15 3.14153 0.00000 -0.00005 0.00011 0.00006 3.14159 D16 -0.00013 -0.00000 0.00003 0.00006 0.00009 -0.00003 D17 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 D18 3.14153 -0.00000 0.00010 -0.00006 0.00004 3.14157 D19 -3.14146 -0.00000 -0.00000 -0.00010 -0.00010 -3.14156 D20 0.00022 -0.00000 -0.00007 -0.00008 -0.00015 0.00006 D21 0.00007 -0.00000 -0.00006 0.00001 -0.00005 0.00002 D22 -3.14144 -0.00000 -0.00013 0.00003 -0.00010 -3.14154 D23 -0.00005 0.00000 0.00006 -0.00004 0.00002 -0.00003 D24 3.14155 0.00000 -0.00001 0.00005 0.00004 -3.14159 D25 -3.14158 0.00000 -0.00003 0.00001 -0.00002 3.14159 D26 0.00002 0.00000 -0.00010 0.00011 0.00001 0.00003 D27 0.00003 -0.00000 -0.00007 0.00008 0.00000 0.00003 D28 3.14156 0.00000 -0.00004 0.00007 0.00004 -3.14159 D29 -3.14157 -0.00000 -0.00000 -0.00002 -0.00002 -3.14159 D30 -0.00004 0.00000 0.00003 -0.00002 0.00001 -0.00003 D31 0.00004 -0.00000 0.00002 -0.00007 -0.00005 -0.00001 D32 -3.14153 -0.00000 0.00003 -0.00009 -0.00005 -3.14159 D33 -3.14149 -0.00000 -0.00002 -0.00006 -0.00008 -3.14157 D34 0.00012 -0.00000 -0.00000 -0.00008 -0.00009 0.00003 D35 -0.00009 0.00000 0.00005 0.00002 0.00007 -0.00002 D36 3.14142 0.00000 0.00012 0.00000 0.00012 3.14154 D37 3.14149 0.00000 0.00003 0.00004 0.00008 3.14156 D38 -0.00019 0.00000 0.00010 0.00002 0.00013 -0.00006 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010270 0.001800 NO RMS Displacement 0.002188 0.001200 NO Predicted change in Energy=-2.727534D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002281 0.017933 -0.003050 2 6 0 0.021297 0.062467 1.513725 3 7 0 1.280519 0.011083 2.070964 4 6 0 1.657370 0.032020 3.427583 5 6 0 0.733599 0.113634 4.474588 6 6 0 1.209344 0.127607 5.777668 7 6 0 2.560414 0.064004 6.081847 8 6 0 3.466210 -0.016827 5.028681 9 6 0 3.025821 -0.032990 3.715250 10 1 0 3.744638 -0.096300 2.905298 11 1 0 4.527621 -0.067675 5.238778 12 1 0 2.899097 0.076949 7.108170 13 35 0 -0.060318 0.239640 7.212123 14 1 0 -0.320701 0.163940 4.259407 15 1 0 2.047895 -0.050559 1.420675 16 8 0 -1.003344 0.137910 2.163935 17 1 0 -0.601906 -0.838648 -0.314099 18 1 0 -0.501113 0.917135 -0.367292 19 1 0 0.984482 -0.052651 -0.463113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517612 0.000000 3 N 2.438679 1.377969 0.000000 4 C 3.811021 2.518038 1.408145 0.000000 5 C 4.538713 3.045768 2.467195 1.398654 0.000000 6 C 5.907348 4.426839 3.709218 2.394319 1.387280 7 C 6.602689 5.226362 4.210477 2.803860 2.433721 8 C 6.111461 4.922259 3.677786 2.416154 2.791273 9 C 4.795596 3.725988 2.398269 1.399869 2.419168 10 H 4.744569 3.978059 2.603752 2.155442 3.401926 11 H 6.928498 5.848069 4.537060 3.395394 3.874463 12 H 7.680555 6.291245 5.291274 3.884665 3.409763 13 Br 7.218812 5.701736 5.318045 4.161286 2.853117 14 H 4.276827 2.768759 2.715981 2.149907 1.077210 15 H 2.496979 2.031879 1.007740 2.046218 3.328771 16 O 2.390052 1.215875 2.289271 2.947443 2.890792 17 H 1.090886 2.131039 3.155010 4.456745 5.061812 18 H 1.090904 2.131102 3.152814 4.454611 5.061021 19 H 1.091027 2.202015 2.552106 3.949363 4.946866 6 7 8 9 10 6 C 0.000000 7 C 1.386349 0.000000 8 C 2.382287 1.391459 0.000000 9 C 2.752989 2.413876 1.385390 0.000000 10 H 3.837754 3.393899 2.143034 1.084771 0.000000 11 H 3.367417 2.144296 1.083198 2.139567 2.461506 12 H 2.151294 1.080839 2.157473 3.397066 4.290582 13 Br 1.918920 2.859477 4.155670 4.671905 5.756673 14 H 2.155800 3.410586 3.868482 3.396188 4.292821 15 H 4.440529 4.690664 3.876914 2.494337 2.255024 16 O 4.237353 5.296780 5.311085 4.320874 4.811216 17 H 6.428367 7.191883 6.765372 5.481344 5.459674 18 H 6.427251 7.189728 6.762283 5.478061 5.455575 19 H 6.247432 6.733029 6.026612 4.650394 4.355061 11 12 13 14 15 11 H 0.000000 12 H 2.483473 0.000000 13 Br 5.003770 2.965705 0.000000 14 H 4.951670 4.300013 2.965141 0.000000 15 H 4.552718 5.752252 6.170060 3.703330 0.000000 16 O 6.331548 6.299065 5.136521 2.204015 3.146111 17 H 7.598742 8.257446 7.622338 4.690545 3.263735 18 H 7.595133 8.255294 7.622390 4.691076 3.260476 19 H 6.713093 7.810690 7.751535 4.904346 2.163217 16 17 18 19 16 O 0.000000 17 H 2.693598 0.000000 18 H 2.695652 1.759478 0.000000 19 H 3.299871 1.776689 1.776700 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.577104 -0.795573 0.000088 2 6 0 -3.059541 -0.783458 -0.000076 3 7 0 -2.494570 0.473366 -0.000330 4 6 0 -1.135117 0.840460 -0.000154 5 6 0 -0.093164 -0.092583 -0.000173 6 6 0 1.213316 0.373954 0.000003 7 6 0 1.525678 1.724655 0.000161 8 6 0 0.477454 2.639742 0.000178 9 6 0 -0.839170 2.208689 0.000035 10 1 0 -1.645187 2.934681 0.000103 11 1 0 0.693967 3.701081 0.000296 12 1 0 2.554464 2.056033 0.000293 13 35 0 2.640825 -0.908415 -0.000024 14 1 0 -0.314721 -1.146761 -0.000295 15 1 0 -3.140582 1.246804 -0.000810 16 8 0 -2.415142 -1.814527 0.000312 17 1 0 -4.918144 -1.346105 -0.877772 18 1 0 -4.918077 -1.340163 0.881696 19 1 0 -5.031588 0.196281 -0.003244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4160994 0.4023716 0.3139465 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 804.0461447744 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 371 RedAO= T EigKep= 1.16D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163643/Gau-439113.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 -0.000002 -0.000002 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) = -3013.94034336 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009132 -0.000021810 -0.000000967 2 6 0.000007287 0.000010937 0.000008028 3 7 -0.000004056 -0.000009383 -0.000001394 4 6 -0.000004848 0.000003058 0.000004663 5 6 0.000000588 0.000001739 -0.000009426 6 6 0.000005047 -0.000002349 0.000008478 7 6 -0.000006694 0.000002500 0.000000374 8 6 0.000000112 -0.000002203 -0.000006301 9 6 0.000005130 -0.000000594 0.000001169 10 1 -0.000000557 -0.000001218 0.000000165 11 1 -0.000000206 0.000001257 0.000000723 12 1 0.000000200 -0.000000673 0.000000056 13 35 -0.000000534 0.000000268 -0.000001064 14 1 -0.000000161 0.000000049 0.000000194 15 1 0.000001579 0.000004237 -0.000001243 16 8 -0.000004165 -0.000002649 -0.000001866 17 1 0.000003253 0.000006532 0.000003025 18 1 0.000004185 0.000003349 -0.000000560 19 1 0.000002971 0.000006953 -0.000004052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021810 RMS 0.000005126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007707 RMS 0.000002162 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -5.57D-08 DEPred=-2.73D-08 R= 2.04D+00 Trust test= 2.04D+00 RLast= 1.69D-02 DXMaxT set to 1.03D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00010 0.00496 0.00940 0.01767 0.01967 Eigenvalues --- 0.02120 0.02175 0.02188 0.02220 0.02227 Eigenvalues --- 0.02246 0.02260 0.02262 0.04307 0.07146 Eigenvalues --- 0.07542 0.15692 0.15983 0.16000 0.16000 Eigenvalues --- 0.16003 0.16028 0.16753 0.16786 0.17355 Eigenvalues --- 0.22002 0.23045 0.23510 0.23545 0.24801 Eigenvalues --- 0.24986 0.26315 0.30277 0.30979 0.31472 Eigenvalues --- 0.32683 0.35434 0.35604 0.35828 0.35904 Eigenvalues --- 0.38872 0.42628 0.43055 0.45763 0.46331 Eigenvalues --- 0.46616 0.47336 0.47825 0.48826 0.52414 Eigenvalues --- 0.97805 Eigenvalue 1 is 9.96D-05 Eigenvector: D3 D1 D5 D4 D2 1 0.42675 0.42296 0.41047 0.39910 0.39531 D6 D8 D7 D11 D12 1 0.38281 -0.04825 -0.04171 -0.03325 -0.02982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.96311213D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13736 -0.04234 -0.09502 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042489 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86787 0.00000 -0.00001 0.00001 0.00000 2.86787 R2 2.06148 -0.00001 0.00003 -0.00003 -0.00001 2.06147 R3 2.06151 0.00000 -0.00002 0.00001 -0.00001 2.06150 R4 2.06174 0.00000 0.00000 0.00001 0.00001 2.06175 R5 2.60398 -0.00000 0.00001 -0.00002 -0.00001 2.60397 R6 2.29767 0.00000 -0.00000 0.00001 0.00000 2.29768 R7 2.66101 -0.00000 -0.00000 0.00000 -0.00000 2.66100 R8 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 R9 2.64307 -0.00000 0.00001 -0.00002 -0.00001 2.64307 R10 2.64537 0.00000 -0.00001 0.00001 0.00000 2.64537 R11 2.62158 0.00000 -0.00001 0.00002 0.00001 2.62159 R12 2.03563 0.00000 0.00000 0.00000 0.00000 2.03563 R13 2.61982 -0.00000 0.00001 -0.00001 -0.00001 2.61981 R14 3.62623 -0.00000 0.00000 -0.00001 -0.00000 3.62623 R15 2.62948 0.00000 -0.00001 0.00001 0.00001 2.62948 R16 2.04249 0.00000 -0.00000 0.00000 0.00000 2.04249 R17 2.61801 -0.00000 0.00001 -0.00001 -0.00000 2.61800 R18 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R19 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.89290 0.00000 -0.00002 0.00003 0.00001 1.89290 A2 1.89296 -0.00000 0.00005 -0.00007 -0.00002 1.89294 A3 1.99248 0.00000 -0.00004 0.00007 0.00003 1.99251 A4 1.87621 0.00000 0.00001 -0.00001 0.00000 1.87621 A5 1.90298 0.00000 -0.00008 0.00008 0.00001 1.90298 A6 1.90297 -0.00001 0.00008 -0.00010 -0.00003 1.90294 A7 2.00124 -0.00000 -0.00001 0.00003 0.00001 2.00125 A8 2.12140 -0.00000 0.00003 -0.00005 -0.00002 2.12137 A9 2.16055 0.00001 -0.00001 0.00002 0.00001 2.16056 A10 2.25699 -0.00000 -0.00001 -0.00000 -0.00001 2.25698 A11 2.02327 0.00000 0.00001 -0.00000 0.00001 2.02328 A12 2.00292 0.00000 0.00000 0.00000 0.00000 2.00293 A13 2.14754 -0.00000 -0.00000 -0.00001 -0.00001 2.14753 A14 2.04755 -0.00000 0.00001 -0.00001 -0.00000 2.04755 A15 2.08809 0.00000 -0.00000 0.00001 0.00001 2.08810 A16 2.06830 -0.00000 0.00000 -0.00000 -0.00000 2.06830 A17 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A18 2.12093 -0.00000 0.00000 -0.00000 0.00000 2.12093 A19 2.14104 -0.00000 0.00000 -0.00001 -0.00001 2.14104 A20 2.06672 -0.00000 0.00000 -0.00001 -0.00000 2.06672 A21 2.07542 0.00000 -0.00001 0.00002 0.00001 2.07543 A22 2.06122 0.00000 -0.00000 0.00001 0.00000 2.06123 A23 2.10967 0.00000 -0.00000 0.00000 -0.00000 2.10967 A24 2.11229 -0.00000 0.00001 -0.00001 -0.00000 2.11229 A25 2.10751 0.00000 -0.00000 0.00000 0.00000 2.10751 A26 2.08725 -0.00000 0.00001 -0.00001 -0.00000 2.08724 A27 2.08843 0.00000 -0.00001 0.00001 0.00000 2.08843 A28 2.10021 -0.00000 0.00000 -0.00001 -0.00001 2.10020 A29 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A30 2.09199 0.00000 -0.00001 0.00001 0.00001 2.09199 D1 2.12851 -0.00000 -0.00117 0.00003 -0.00114 2.12737 D2 -1.01337 0.00000 -0.00105 0.00005 -0.00099 -1.01436 D3 -2.12207 0.00000 -0.00114 -0.00000 -0.00115 -2.12321 D4 1.01924 0.00000 -0.00102 0.00002 -0.00100 1.01824 D5 0.00324 -0.00001 -0.00104 -0.00014 -0.00118 0.00207 D6 -3.13864 -0.00000 -0.00091 -0.00012 -0.00103 -3.13967 D7 3.14125 0.00000 0.00002 0.00000 0.00002 3.14127 D8 -0.00048 0.00000 0.00047 -0.00011 0.00037 -0.00011 D9 -0.00005 -0.00000 -0.00011 -0.00002 -0.00013 -0.00018 D10 3.14141 -0.00000 0.00034 -0.00013 0.00022 -3.14156 D11 0.00044 -0.00000 0.00022 -0.00031 -0.00008 0.00035 D12 -3.14117 -0.00000 0.00018 -0.00029 -0.00011 -3.14127 D13 -3.14103 -0.00000 -0.00023 -0.00020 -0.00042 -3.14145 D14 0.00056 -0.00000 -0.00027 -0.00018 -0.00045 0.00011 D15 3.14159 -0.00000 -0.00003 0.00001 -0.00002 3.14157 D16 -0.00003 -0.00000 -0.00004 0.00004 -0.00001 -0.00004 D17 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 D18 3.14157 0.00000 -0.00000 0.00002 0.00002 3.14159 D19 -3.14156 0.00000 0.00002 -0.00003 -0.00000 -3.14156 D20 0.00006 -0.00000 0.00002 -0.00004 -0.00002 0.00004 D21 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 D22 -3.14154 -0.00000 -0.00002 -0.00003 -0.00004 -3.14158 D23 -0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00001 D24 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D25 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D26 0.00003 -0.00000 0.00001 -0.00003 -0.00002 0.00001 D27 0.00003 -0.00000 0.00000 -0.00003 -0.00003 0.00000 D28 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D29 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D30 -0.00003 0.00000 -0.00000 0.00003 0.00002 -0.00001 D31 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 D32 -3.14159 -0.00000 0.00001 -0.00001 0.00000 -3.14159 D33 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 -3.14159 D34 0.00003 -0.00000 0.00002 -0.00004 -0.00003 0.00001 D35 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00000 D36 3.14154 0.00000 0.00001 0.00003 0.00004 3.14158 D37 3.14156 0.00000 -0.00001 0.00003 0.00003 3.14159 D38 -0.00006 0.00000 -0.00000 0.00005 0.00005 -0.00002 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002119 0.001800 NO RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-3.464504D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002290 0.017948 -0.003039 2 6 0 0.021320 0.062523 1.513737 3 7 0 1.280538 0.011092 2.070964 4 6 0 1.657386 0.032025 3.427582 5 6 0 0.733612 0.113782 4.474568 6 6 0 1.209343 0.127714 5.777657 7 6 0 2.560401 0.063961 6.081846 8 6 0 3.466200 -0.017020 5.028690 9 6 0 3.025826 -0.033172 3.715256 10 1 0 3.744639 -0.096635 2.905313 11 1 0 4.527602 -0.067988 5.238802 12 1 0 2.899076 0.076881 7.108172 13 35 0 -0.060324 0.239949 7.212090 14 1 0 -0.320678 0.164214 4.259370 15 1 0 2.047928 -0.050274 1.420665 16 8 0 -1.003329 0.137884 2.163947 17 1 0 -0.600996 -0.839283 -0.314055 18 1 0 -0.502129 0.916604 -0.367239 19 1 0 0.984516 -0.051530 -0.463189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517614 0.000000 3 N 2.438684 1.377961 0.000000 4 C 3.811021 2.518024 1.408142 0.000000 5 C 4.538689 3.045736 2.467182 1.398650 0.000000 6 C 5.907330 4.426812 3.709211 2.394317 1.387284 7 C 6.602676 5.226333 4.210466 2.803851 2.433719 8 C 6.111460 4.922237 3.677778 2.416146 2.791272 9 C 4.795604 3.725976 2.398267 1.399870 2.419172 10 H 4.744589 3.978055 2.603754 2.155445 3.401928 11 H 6.928507 5.848053 4.537056 3.395388 3.874462 12 H 7.680542 6.291216 5.291263 3.884656 3.409761 13 Br 7.218776 5.701699 5.318032 4.161281 2.853118 14 H 4.276785 2.768719 2.715965 2.149903 1.077210 15 H 2.496995 2.031877 1.007741 2.046219 3.328763 16 O 2.390040 1.215878 2.289274 2.947437 2.890764 17 H 1.090883 2.131045 3.154619 4.456378 5.061661 18 H 1.090900 2.131085 3.153203 4.454958 5.061094 19 H 1.091032 2.202042 2.552152 3.949409 4.946890 6 7 8 9 10 6 C 0.000000 7 C 1.386346 0.000000 8 C 2.382290 1.391463 0.000000 9 C 2.752997 2.413878 1.385388 0.000000 10 H 3.837762 3.393902 2.143034 1.084770 0.000000 11 H 3.367419 2.144297 1.083198 2.139564 2.461508 12 H 2.151291 1.080839 2.157474 3.397066 4.290584 13 Br 1.918918 2.859479 4.155675 4.671912 5.756679 14 H 2.155805 3.410585 3.868481 3.396191 4.292822 15 H 4.440528 4.690660 3.876912 2.494339 2.255030 16 O 4.237325 5.296752 5.311068 4.320870 4.811219 17 H 6.428170 7.191511 6.764845 5.480785 5.458974 18 H 6.427382 7.190048 6.762791 5.478623 5.456307 19 H 6.247466 6.733071 6.026664 4.650450 4.355126 11 12 13 14 15 11 H 0.000000 12 H 2.483471 0.000000 13 Br 5.003774 2.965710 0.000000 14 H 4.951669 4.300014 2.965143 0.000000 15 H 4.552721 5.752249 6.170054 3.703316 0.000000 16 O 6.331534 6.299036 5.136480 2.203975 3.146116 17 H 7.598134 8.257077 7.622330 4.690607 3.263217 18 H 7.595743 8.255611 7.622288 4.690898 3.261019 19 H 6.713154 7.810732 7.751552 4.904349 2.163273 16 17 18 19 16 O 0.000000 17 H 2.693923 0.000000 18 H 2.695275 1.759472 0.000000 19 H 3.299886 1.776694 1.776683 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.577082 -0.795604 0.000129 2 6 0 -3.059517 -0.783450 -0.000056 3 7 0 -2.494565 0.473375 -0.000263 4 6 0 -1.135116 0.840473 -0.000116 5 6 0 -0.093172 -0.092574 -0.000123 6 6 0 1.213313 0.373958 -0.000001 7 6 0 1.525674 1.724656 0.000118 8 6 0 0.477450 2.639749 0.000115 9 6 0 -0.839174 2.208703 0.000001 10 1 0 -1.645190 2.934695 0.000016 11 1 0 0.693969 3.701087 0.000203 12 1 0 2.554460 2.056033 0.000213 13 35 0 2.640813 -0.908419 -0.000005 14 1 0 -0.314736 -1.146752 -0.000206 15 1 0 -3.140584 1.246810 -0.000369 16 8 0 -2.415115 -1.814520 0.000126 17 1 0 -4.918136 -1.345102 -0.878369 18 1 0 -4.917996 -1.341252 0.881099 19 1 0 -5.031624 0.196232 -0.001983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4160890 0.4023756 0.3139484 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 804.0472599875 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 371 RedAO= T EigKep= 1.16D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163643/Gau-439113.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000010 -0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94034336 A.U. after 6 cycles NFock= 6 Conv=0.47D-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 -0.000003486 -0.000007522 -0.000002417 2 6 0.000000930 0.000002216 0.000003083 3 7 -0.000001238 0.000000478 -0.000002086 4 6 -0.000003883 -0.000000774 0.000002717 5 6 0.000000276 0.000000775 -0.000003973 6 6 0.000003687 0.000000087 0.000004616 7 6 -0.000004582 0.000000229 0.000000721 8 6 0.000000491 -0.000000504 -0.000003882 9 6 0.000003423 0.000000113 0.000002088 10 1 -0.000000466 -0.000000395 0.000000026 11 1 -0.000000215 0.000000378 0.000000866 12 1 0.000000385 -0.000000168 -0.000000011 13 35 -0.000000343 0.000000007 -0.000000724 14 1 0.000000576 -0.000000221 0.000000492 15 1 0.000000222 -0.000000030 -0.000001030 16 8 -0.000001030 -0.000000728 -0.000001414 17 1 0.000001684 0.000001474 0.000001193 18 1 0.000002090 0.000001954 0.000000007 19 1 0.000001478 0.000002630 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007522 RMS 0.000002115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004037 RMS 0.000001293 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -3.96D-09 DEPred=-3.46D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.77D-03 DXMaxT set to 1.03D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00009 0.00469 0.00986 0.01772 0.01971 Eigenvalues --- 0.02121 0.02175 0.02187 0.02215 0.02226 Eigenvalues --- 0.02248 0.02260 0.02266 0.04269 0.06569 Eigenvalues --- 0.07522 0.15714 0.15979 0.16000 0.16000 Eigenvalues --- 0.16003 0.16037 0.16732 0.16779 0.17353 Eigenvalues --- 0.21999 0.23013 0.23498 0.23637 0.24813 Eigenvalues --- 0.25032 0.26303 0.30259 0.30830 0.31372 Eigenvalues --- 0.32404 0.35433 0.35604 0.35795 0.35902 Eigenvalues --- 0.38644 0.42659 0.43054 0.45356 0.46279 Eigenvalues --- 0.46584 0.47126 0.47818 0.48931 0.53060 Eigenvalues --- 0.97841 Eigenvalue 1 is 9.00D-05 Eigenvector: D3 D1 D5 D4 D2 1 0.42660 0.42342 0.41305 0.39766 0.39448 D6 D8 D7 D11 D12 1 0.38411 -0.05164 -0.03942 -0.02697 -0.02391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.63315943D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.43572 -0.49848 0.06276 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032441 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86787 0.00000 -0.00000 0.00001 0.00001 2.86788 R2 2.06147 -0.00000 0.00000 -0.00000 0.00000 2.06147 R3 2.06150 0.00000 -0.00001 0.00000 -0.00001 2.06150 R4 2.06175 0.00000 0.00000 0.00000 0.00000 2.06176 R5 2.60397 -0.00000 -0.00001 -0.00000 -0.00001 2.60396 R6 2.29768 0.00000 0.00000 -0.00000 0.00000 2.29768 R7 2.66100 0.00000 -0.00000 0.00001 0.00000 2.66101 R8 1.90435 0.00000 0.00000 0.00000 0.00000 1.90436 R9 2.64307 -0.00000 -0.00000 -0.00000 -0.00001 2.64306 R10 2.64537 0.00000 0.00000 0.00001 0.00001 2.64538 R11 2.62159 0.00000 0.00000 0.00001 0.00001 2.62160 R12 2.03563 -0.00000 0.00000 -0.00000 -0.00000 2.03563 R13 2.61981 -0.00000 -0.00000 -0.00001 -0.00001 2.61981 R14 3.62623 -0.00000 -0.00000 -0.00000 -0.00000 3.62623 R15 2.62948 0.00000 0.00000 0.00000 0.00001 2.62949 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.61800 -0.00000 -0.00000 -0.00000 -0.00001 2.61800 R18 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R19 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 A1 1.89290 0.00000 -0.00000 0.00001 0.00001 1.89292 A2 1.89294 -0.00000 -0.00002 0.00000 -0.00002 1.89292 A3 1.99251 -0.00000 0.00003 -0.00003 0.00000 1.99251 A4 1.87621 0.00000 -0.00001 0.00002 0.00001 1.87622 A5 1.90298 0.00000 -0.00001 0.00001 0.00000 1.90298 A6 1.90294 -0.00000 0.00001 -0.00002 -0.00001 1.90293 A7 2.00125 -0.00000 0.00001 -0.00002 -0.00000 2.00124 A8 2.12137 0.00000 -0.00002 0.00001 -0.00001 2.12137 A9 2.16056 0.00000 0.00001 0.00001 0.00001 2.16057 A10 2.25698 0.00000 -0.00001 0.00002 0.00001 2.25699 A11 2.02328 -0.00000 0.00001 -0.00001 -0.00001 2.02327 A12 2.00293 -0.00000 0.00000 -0.00000 -0.00000 2.00293 A13 2.14753 0.00000 -0.00000 0.00001 0.00000 2.14754 A14 2.04755 -0.00000 -0.00000 -0.00001 -0.00001 2.04755 A15 2.08810 -0.00000 0.00000 -0.00000 0.00000 2.08810 A16 2.06830 0.00000 -0.00000 0.00000 0.00000 2.06830 A17 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A18 2.12093 -0.00000 0.00000 -0.00000 -0.00000 2.12093 A19 2.14104 -0.00000 -0.00000 0.00000 -0.00000 2.14103 A20 2.06672 -0.00000 -0.00000 -0.00000 -0.00000 2.06672 A21 2.07543 0.00000 0.00000 0.00000 0.00001 2.07544 A22 2.06123 0.00000 0.00000 -0.00000 0.00000 2.06123 A23 2.10967 0.00000 -0.00000 0.00000 0.00000 2.10968 A24 2.11229 -0.00000 -0.00000 -0.00000 -0.00001 2.11228 A25 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A26 2.08724 -0.00000 -0.00000 -0.00001 -0.00001 2.08724 A27 2.08843 0.00000 0.00000 0.00000 0.00001 2.08844 A28 2.10020 0.00000 -0.00000 0.00000 -0.00000 2.10020 A29 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A30 2.09199 0.00000 0.00000 0.00000 0.00000 2.09200 D1 2.12737 -0.00000 -0.00092 -0.00002 -0.00094 2.12643 D2 -1.01436 0.00000 -0.00085 -0.00001 -0.00086 -1.01522 D3 -2.12321 0.00000 -0.00094 0.00002 -0.00092 -2.12414 D4 1.01824 0.00000 -0.00088 0.00003 -0.00085 1.01739 D5 0.00207 -0.00000 -0.00093 -0.00002 -0.00095 0.00112 D6 -3.13967 -0.00000 -0.00086 -0.00001 -0.00087 -3.14054 D7 3.14127 0.00000 0.00006 0.00002 0.00007 3.14134 D8 -0.00011 -0.00000 0.00014 -0.00003 0.00011 0.00000 D9 -0.00018 -0.00000 -0.00001 0.00001 -0.00000 -0.00018 D10 -3.14156 -0.00000 0.00007 -0.00004 0.00003 -3.14153 D11 0.00035 -0.00000 0.00000 -0.00006 -0.00005 0.00030 D12 -3.14127 -0.00000 -0.00001 -0.00003 -0.00004 -3.14132 D13 -3.14145 -0.00000 -0.00008 -0.00001 -0.00009 -3.14154 D14 0.00011 -0.00000 -0.00009 0.00001 -0.00008 0.00003 D15 3.14157 0.00000 -0.00001 0.00002 0.00001 3.14157 D16 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00003 D17 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00001 -0.00000 0.00000 3.14159 D19 -3.14156 -0.00000 0.00001 -0.00001 -0.00001 -3.14157 D20 0.00004 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 D21 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 D22 -3.14158 -0.00000 -0.00001 0.00000 -0.00001 -3.14159 D23 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 D24 3.14159 0.00000 -0.00000 0.00001 0.00000 -3.14159 D25 -3.14158 -0.00000 0.00001 -0.00001 -0.00000 -3.14159 D26 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 D27 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 D28 3.14159 0.00000 -0.00000 0.00001 0.00000 -3.14159 D29 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D30 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 D31 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 D32 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D33 -3.14159 -0.00000 -0.00000 -0.00000 -0.00001 3.14159 D34 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D36 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D37 3.14159 0.00000 0.00001 -0.00000 0.00001 -3.14159 D38 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001607 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-6.234879D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5176 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,19) 1.091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.378 -DE/DX = 0.0 ! ! R6 R(2,16) 1.2159 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4081 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0077 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3986 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3999 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0772 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3863 -DE/DX = 0.0 ! ! R14 R(6,13) 1.9189 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3915 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0808 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3854 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0832 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,17) 108.4554 -DE/DX = 0.0 ! ! A2 A(2,1,18) 108.4575 -DE/DX = 0.0 ! ! A3 A(2,1,19) 114.1623 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.4987 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.0329 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.0306 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6631 -DE/DX = 0.0 ! ! A8 A(1,2,16) 121.5458 -DE/DX = 0.0 ! ! A9 A(3,2,16) 123.7911 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.3157 -DE/DX = 0.0 ! ! A11 A(2,3,15) 115.9251 -DE/DX = 0.0 ! ! A12 A(4,3,15) 114.7592 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.0445 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.3162 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.6392 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.5049 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.9746 -DE/DX = 0.0 ! ! A18 A(6,5,14) 121.5206 -DE/DX = 0.0 ! ! A19 A(5,6,7) 122.6723 -DE/DX = 0.0 ! ! A20 A(5,6,13) 118.4144 -DE/DX = 0.0 ! ! A21 A(7,6,13) 118.9133 -DE/DX = 0.0 ! ! A22 A(6,7,8) 118.0996 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.8753 -DE/DX = 0.0 ! ! A24 A(8,7,12) 121.0252 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.7514 -DE/DX = 0.0 ! ! A26 A(7,8,11) 119.5903 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.6582 -DE/DX = 0.0 ! ! A28 A(4,9,8) 120.3326 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.8051 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.8624 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 121.8893 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) -58.1187 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -121.6511 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) 58.3409 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 0.1184 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) -179.8896 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.9815 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) -0.0061 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) -0.0103 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) -179.9979 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0203 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -179.9816 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) -179.992 -DE/DX = 0.0 ! ! D14 D(15,3,4,9) 0.0062 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.9986 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) -0.0023 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.0005 -DE/DX = 0.0 ! ! D18 D(9,4,5,14) 179.9996 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) -179.9984 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.0024 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) -0.0002 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -179.9994 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0004 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) -180.0001 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) -179.9995 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) 0.0008 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0001 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) -180.0 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) 179.9998 -DE/DX = 0.0 ! ! D30 D(13,6,7,12) -0.0003 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.0002 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 180.0003 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) 180.0003 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.0004 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) -0.0002 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) 179.999 -DE/DX = 0.0 ! ! D37 D(11,8,9,4) -180.0002 -DE/DX = 0.0 ! ! D38 D(11,8,9,10) -0.001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002290 0.017948 -0.003039 2 6 0 0.021320 0.062523 1.513737 3 7 0 1.280538 0.011092 2.070964 4 6 0 1.657386 0.032025 3.427582 5 6 0 0.733612 0.113782 4.474568 6 6 0 1.209343 0.127714 5.777657 7 6 0 2.560401 0.063961 6.081846 8 6 0 3.466200 -0.017020 5.028690 9 6 0 3.025826 -0.033172 3.715256 10 1 0 3.744639 -0.096635 2.905313 11 1 0 4.527602 -0.067988 5.238802 12 1 0 2.899076 0.076881 7.108172 13 35 0 -0.060324 0.239949 7.212090 14 1 0 -0.320678 0.164214 4.259370 15 1 0 2.047928 -0.050274 1.420665 16 8 0 -1.003329 0.137884 2.163947 17 1 0 -0.600996 -0.839283 -0.314055 18 1 0 -0.502129 0.916604 -0.367239 19 1 0 0.984516 -0.051530 -0.463189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517614 0.000000 3 N 2.438684 1.377961 0.000000 4 C 3.811021 2.518024 1.408142 0.000000 5 C 4.538689 3.045736 2.467182 1.398650 0.000000 6 C 5.907330 4.426812 3.709211 2.394317 1.387284 7 C 6.602676 5.226333 4.210466 2.803851 2.433719 8 C 6.111460 4.922237 3.677778 2.416146 2.791272 9 C 4.795604 3.725976 2.398267 1.399870 2.419172 10 H 4.744589 3.978055 2.603754 2.155445 3.401928 11 H 6.928507 5.848053 4.537056 3.395388 3.874462 12 H 7.680542 6.291216 5.291263 3.884656 3.409761 13 Br 7.218776 5.701699 5.318032 4.161281 2.853118 14 H 4.276785 2.768719 2.715965 2.149903 1.077210 15 H 2.496995 2.031877 1.007741 2.046219 3.328763 16 O 2.390040 1.215878 2.289274 2.947437 2.890764 17 H 1.090883 2.131045 3.154619 4.456378 5.061661 18 H 1.090900 2.131085 3.153203 4.454958 5.061094 19 H 1.091032 2.202042 2.552152 3.949409 4.946890 6 7 8 9 10 6 C 0.000000 7 C 1.386346 0.000000 8 C 2.382290 1.391463 0.000000 9 C 2.752997 2.413878 1.385388 0.000000 10 H 3.837762 3.393902 2.143034 1.084770 0.000000 11 H 3.367419 2.144297 1.083198 2.139564 2.461508 12 H 2.151291 1.080839 2.157474 3.397066 4.290584 13 Br 1.918918 2.859479 4.155675 4.671912 5.756679 14 H 2.155805 3.410585 3.868481 3.396191 4.292822 15 H 4.440528 4.690660 3.876912 2.494339 2.255030 16 O 4.237325 5.296752 5.311068 4.320870 4.811219 17 H 6.428170 7.191511 6.764845 5.480785 5.458974 18 H 6.427382 7.190048 6.762791 5.478623 5.456307 19 H 6.247466 6.733071 6.026664 4.650450 4.355126 11 12 13 14 15 11 H 0.000000 12 H 2.483471 0.000000 13 Br 5.003774 2.965710 0.000000 14 H 4.951669 4.300014 2.965143 0.000000 15 H 4.552721 5.752249 6.170054 3.703316 0.000000 16 O 6.331534 6.299036 5.136480 2.203975 3.146116 17 H 7.598134 8.257077 7.622330 4.690607 3.263217 18 H 7.595743 8.255611 7.622288 4.690898 3.261019 19 H 6.713154 7.810732 7.751552 4.904349 2.163273 16 17 18 19 16 O 0.000000 17 H 2.693923 0.000000 18 H 2.695275 1.759472 0.000000 19 H 3.299886 1.776694 1.776683 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.577082 -0.795604 0.000129 2 6 0 -3.059517 -0.783450 -0.000056 3 7 0 -2.494565 0.473375 -0.000263 4 6 0 -1.135116 0.840473 -0.000116 5 6 0 -0.093172 -0.092574 -0.000123 6 6 0 1.213313 0.373958 -0.000001 7 6 0 1.525674 1.724656 0.000118 8 6 0 0.477450 2.639749 0.000115 9 6 0 -0.839174 2.208703 0.000001 10 1 0 -1.645190 2.934695 0.000016 11 1 0 0.693969 3.701087 0.000203 12 1 0 2.554460 2.056033 0.000213 13 35 0 2.640813 -0.908419 -0.000005 14 1 0 -0.314736 -1.146752 -0.000206 15 1 0 -3.140584 1.246810 -0.000369 16 8 0 -2.415115 -1.814520 0.000126 17 1 0 -4.918136 -1.345102 -0.878369 18 1 0 -4.917996 -1.341252 0.881099 19 1 0 -5.031624 0.196232 -0.001983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4160890 0.4023756 0.3139484 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.81616 -62.47038 -56.29024 -56.28634 -56.28621 Alpha occ. eigenvalues -- -19.10568 -14.37283 -10.29430 -10.24167 -10.23763 Alpha occ. eigenvalues -- -10.19449 -10.19268 -10.19066 -10.18829 -10.18622 Alpha occ. eigenvalues -- -8.68882 -6.51991 -6.50741 -6.50704 -2.63028 Alpha occ. eigenvalues -- -2.62664 -2.62642 -2.61643 -2.61640 -1.06083 Alpha occ. eigenvalues -- -0.96409 -0.88159 -0.81255 -0.78147 -0.74806 Alpha occ. eigenvalues -- -0.73516 -0.65482 -0.62599 -0.59207 -0.54604 Alpha occ. eigenvalues -- -0.51417 -0.50197 -0.47222 -0.47184 -0.45069 Alpha occ. eigenvalues -- -0.43383 -0.42643 -0.42094 -0.41947 -0.38815 Alpha occ. eigenvalues -- -0.38365 -0.36513 -0.33961 -0.30840 -0.29121 Alpha occ. eigenvalues -- -0.27415 -0.25881 -0.24146 Alpha virt. eigenvalues -- -0.03904 -0.03206 -0.01922 -0.01540 0.00631 Alpha virt. eigenvalues -- 0.01480 0.01662 0.02787 0.03663 0.03767 Alpha virt. eigenvalues -- 0.04346 0.05251 0.05394 0.05835 0.07308 Alpha virt. eigenvalues -- 0.07354 0.08455 0.08713 0.08882 0.09767 Alpha virt. eigenvalues -- 0.10125 0.10633 0.12107 0.12734 0.13174 Alpha virt. eigenvalues -- 0.13502 0.13839 0.14289 0.14531 0.14817 Alpha virt. eigenvalues -- 0.15549 0.16412 0.17547 0.17606 0.18199 Alpha virt. eigenvalues -- 0.18512 0.19207 0.19636 0.20057 0.20275 Alpha virt. eigenvalues -- 0.21112 0.22273 0.22319 0.22593 0.23865 Alpha virt. eigenvalues -- 0.24355 0.24538 0.25704 0.25944 0.26623 Alpha virt. eigenvalues -- 0.26870 0.27575 0.28251 0.28725 0.29143 Alpha virt. eigenvalues -- 0.30441 0.30888 0.31883 0.33665 0.34297 Alpha virt. eigenvalues -- 0.34571 0.34979 0.36387 0.37007 0.37253 Alpha virt. eigenvalues -- 0.40178 0.41939 0.42429 0.43673 0.44318 Alpha virt. eigenvalues -- 0.45951 0.46433 0.47509 0.48369 0.49062 Alpha virt. eigenvalues -- 0.50226 0.50677 0.51768 0.52813 0.52934 Alpha virt. eigenvalues -- 0.53326 0.54445 0.55447 0.55815 0.58344 Alpha virt. eigenvalues -- 0.59398 0.59538 0.60199 0.60297 0.61328 Alpha virt. eigenvalues -- 0.61580 0.63060 0.64648 0.65138 0.65169 Alpha virt. eigenvalues -- 0.66008 0.68554 0.68721 0.69595 0.70161 Alpha virt. eigenvalues -- 0.70388 0.70971 0.72697 0.75005 0.76031 Alpha virt. eigenvalues -- 0.77245 0.78093 0.78256 0.78799 0.79799 Alpha virt. eigenvalues -- 0.80109 0.81018 0.82356 0.84095 0.84996 Alpha virt. eigenvalues -- 0.85094 0.86090 0.87059 0.87668 0.92544 Alpha virt. eigenvalues -- 0.93113 0.94180 0.95144 0.96549 0.98916 Alpha virt. eigenvalues -- 1.02789 1.03371 1.07990 1.08404 1.08774 Alpha virt. eigenvalues -- 1.12164 1.12419 1.12918 1.14325 1.14826 Alpha virt. eigenvalues -- 1.16849 1.20571 1.20781 1.21093 1.23043 Alpha virt. eigenvalues -- 1.24203 1.27870 1.28205 1.29298 1.29892 Alpha virt. eigenvalues -- 1.31343 1.32051 1.33375 1.34672 1.35231 Alpha virt. eigenvalues -- 1.38109 1.42610 1.43511 1.44303 1.46663 Alpha virt. eigenvalues -- 1.50630 1.51889 1.52329 1.54373 1.56415 Alpha virt. eigenvalues -- 1.59075 1.59906 1.60669 1.66664 1.68994 Alpha virt. eigenvalues -- 1.71720 1.74024 1.75531 1.75565 1.80467 Alpha virt. eigenvalues -- 1.81880 1.82769 1.85190 1.86634 1.88981 Alpha virt. eigenvalues -- 1.90098 1.90368 1.92629 1.94619 1.95065 Alpha virt. eigenvalues -- 1.98859 2.02102 2.02670 2.07954 2.09563 Alpha virt. eigenvalues -- 2.15239 2.16452 2.19268 2.22456 2.26006 Alpha virt. eigenvalues -- 2.26265 2.27582 2.28408 2.32117 2.33534 Alpha virt. eigenvalues -- 2.34251 2.41642 2.48479 2.50021 2.53043 Alpha virt. eigenvalues -- 2.58334 2.61920 2.62664 2.64236 2.66334 Alpha virt. eigenvalues -- 2.69525 2.71405 2.73469 2.77071 2.79414 Alpha virt. eigenvalues -- 2.79623 2.80318 2.81741 2.83560 2.84080 Alpha virt. eigenvalues -- 2.84675 2.87413 2.90079 2.98770 3.01236 Alpha virt. eigenvalues -- 3.05036 3.08432 3.09539 3.13715 3.14476 Alpha virt. eigenvalues -- 3.16367 3.17184 3.20252 3.21208 3.26208 Alpha virt. eigenvalues -- 3.26737 3.27078 3.27967 3.31347 3.33748 Alpha virt. eigenvalues -- 3.34713 3.37249 3.37463 3.41024 3.41900 Alpha virt. eigenvalues -- 3.42564 3.44862 3.46754 3.47330 3.48599 Alpha virt. eigenvalues -- 3.52778 3.55484 3.56351 3.57697 3.58760 Alpha virt. eigenvalues -- 3.58804 3.59701 3.61950 3.64362 3.65433 Alpha virt. eigenvalues -- 3.70253 3.74619 3.76448 3.77693 3.79743 Alpha virt. eigenvalues -- 3.84587 3.87365 3.89401 3.90835 3.91633 Alpha virt. eigenvalues -- 3.93596 3.95440 3.97589 4.10775 4.15030 Alpha virt. eigenvalues -- 4.19334 4.25969 4.33822 4.37545 4.46653 Alpha virt. eigenvalues -- 4.59654 4.74149 4.78246 4.96296 5.03563 Alpha virt. eigenvalues -- 5.05653 5.07722 5.11820 5.27067 5.32634 Alpha virt. eigenvalues -- 5.41965 5.55272 5.72486 6.13179 6.19892 Alpha virt. eigenvalues -- 6.24921 6.26743 6.41899 6.42776 6.82618 Alpha virt. eigenvalues -- 6.91746 6.99477 7.06090 7.24072 7.30067 Alpha virt. eigenvalues -- 7.56831 7.69717 7.87855 23.63750 23.95709 Alpha virt. eigenvalues -- 23.99640 24.00799 24.06915 24.09503 24.11377 Alpha virt. eigenvalues -- 24.16546 35.68906 48.12484 50.04841 289.77620 Alpha virt. eigenvalues -- 289.90656 290.106501020.96547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.990285 -0.326957 -0.084666 -0.148676 0.019763 -0.072272 2 C -0.326957 5.103268 0.418358 -0.161602 0.197422 -0.194492 3 N -0.084666 0.418358 6.691634 -0.082518 0.049251 0.035754 4 C -0.148676 -0.161602 -0.082518 8.552976 -1.229312 -0.426202 5 C 0.019763 0.197422 0.049251 -1.229312 12.299574 -3.951430 6 C -0.072272 -0.194492 0.035754 -0.426202 -3.951430 11.436250 7 C 0.007954 0.033727 0.011945 -0.520687 0.057130 -0.059640 8 C -0.008604 -0.005513 0.064771 -0.026472 -0.800204 0.682561 9 C 0.054474 -0.083940 -0.111259 0.017950 -1.644353 -1.594072 10 H -0.001693 0.007996 -0.004574 -0.015848 0.015278 0.018074 11 H 0.000100 0.000483 -0.000528 0.027430 0.022940 0.007705 12 H 0.000060 0.000188 0.000114 -0.003807 -0.016837 -0.094577 13 Br 0.000721 -0.002893 -0.000044 -0.003581 0.056184 -0.012482 14 H 0.005000 0.001397 -0.005668 -0.061037 0.499761 -0.095709 15 H 0.034411 -0.040383 0.349876 -0.100224 0.053947 0.001795 16 O -0.014566 0.459128 0.029862 -0.507643 0.344173 0.095995 17 H 0.400477 -0.020575 -0.000772 -0.005764 -0.002081 0.000244 18 H 0.400090 -0.020273 -0.000783 -0.005778 -0.002064 0.000245 19 H 0.382104 -0.054810 0.003376 0.036792 0.006513 0.001694 7 8 9 10 11 12 1 C 0.007954 -0.008604 0.054474 -0.001693 0.000100 0.000060 2 C 0.033727 -0.005513 -0.083940 0.007996 0.000483 0.000188 3 N 0.011945 0.064771 -0.111259 -0.004574 -0.000528 0.000114 4 C -0.520687 -0.026472 0.017950 -0.015848 0.027430 -0.003807 5 C 0.057130 -0.800204 -1.644353 0.015278 0.022940 -0.016837 6 C -0.059640 0.682561 -1.594072 0.018074 0.007705 -0.094577 7 C 6.437355 0.170140 -0.121469 -0.006012 -0.046238 0.471659 8 C 0.170140 5.445965 0.145869 -0.025646 0.403017 -0.058022 9 C -0.121469 0.145869 9.797848 0.336805 -0.076773 0.038727 10 H -0.006012 -0.025646 0.336805 0.597450 -0.006652 -0.000404 11 H -0.046238 0.403017 -0.076773 -0.006652 0.584431 -0.005508 12 H 0.471659 -0.058022 0.038727 -0.000404 -0.005508 0.557775 13 Br 0.063843 0.041716 -0.012123 -0.000018 -0.000431 -0.004585 14 H -0.000975 -0.011304 0.013309 -0.000357 0.000061 0.000126 15 H 0.005073 0.003564 -0.019376 0.012750 -0.000051 -0.000015 16 O 0.008589 0.002076 -0.091583 0.000019 -0.000008 0.000001 17 H 0.000039 0.000027 0.003108 -0.000000 0.000000 0.000000 18 H 0.000039 0.000027 0.003102 -0.000000 0.000000 0.000000 19 H -0.000378 -0.001381 -0.020699 0.000023 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000721 0.005000 0.034411 -0.014566 0.400477 0.400090 2 C -0.002893 0.001397 -0.040383 0.459128 -0.020575 -0.020273 3 N -0.000044 -0.005668 0.349876 0.029862 -0.000772 -0.000783 4 C -0.003581 -0.061037 -0.100224 -0.507643 -0.005764 -0.005778 5 C 0.056184 0.499761 0.053947 0.344173 -0.002081 -0.002064 6 C -0.012482 -0.095709 0.001795 0.095995 0.000244 0.000245 7 C 0.063843 -0.000975 0.005073 0.008589 0.000039 0.000039 8 C 0.041716 -0.011304 0.003564 0.002076 0.000027 0.000027 9 C -0.012123 0.013309 -0.019376 -0.091583 0.003108 0.003102 10 H -0.000018 -0.000357 0.012750 0.000019 -0.000000 -0.000000 11 H -0.000431 0.000061 -0.000051 -0.000008 0.000000 0.000000 12 H -0.004585 0.000126 -0.000015 0.000001 0.000000 0.000000 13 Br 34.930607 -0.008458 0.000004 0.002228 -0.000001 -0.000001 14 H -0.008458 0.478461 -0.000410 -0.001255 0.000007 0.000007 15 H 0.000004 -0.000410 0.472228 0.006084 -0.000683 -0.000684 16 O 0.002228 -0.001255 0.006084 8.132274 0.000195 0.000194 17 H -0.000001 0.000007 -0.000683 0.000195 0.524887 -0.023448 18 H -0.000001 0.000007 -0.000684 0.000194 -0.023448 0.525003 19 H -0.000027 0.000017 0.005474 0.005863 -0.027852 -0.027852 19 1 C 0.382104 2 C -0.054810 3 N 0.003376 4 C 0.036792 5 C 0.006513 6 C 0.001694 7 C -0.000378 8 C -0.001381 9 C -0.020699 10 H 0.000023 11 H 0.000000 12 H -0.000000 13 Br -0.000027 14 H 0.000017 15 H 0.005474 16 O 0.005863 17 H -0.027852 18 H -0.027852 19 H 0.580823 Mulliken charges: 1 1 C -0.638003 2 C 0.689469 3 N -0.364130 4 C 0.664002 5 C 0.024344 6 C 0.220560 7 C -0.512094 8 C -0.022589 9 C -0.635547 10 H 0.072808 11 H 0.090023 12 H 0.115106 13 Br -0.050659 14 H 0.187027 15 H 0.216620 16 O -0.471625 17 H 0.152191 18 H 0.152176 19 H 0.110319 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.223317 2 C 0.689469 3 N -0.147509 4 C 0.664002 5 C 0.211371 6 C 0.220560 7 C -0.396988 8 C 0.067434 9 C -0.562739 13 Br -0.050659 16 O -0.471625 Electronic spatial extent (au): = 3157.5079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3479 Y= 4.0583 Z= -0.0001 Tot= 5.2610 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.4461 YY= -76.0564 ZZ= -80.2824 XY= -5.0794 XZ= 0.0005 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.4822 YY= -3.1281 ZZ= -7.3541 XY= -5.0794 XZ= 0.0005 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3609 YYY= -2.8634 ZZZ= 0.0050 XYY= 33.4424 XXY= 3.7283 XXZ= 0.0014 XZZ= 19.3058 YZZ= -18.3135 YYZ= -0.0049 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2450.5620 YYYY= -917.3276 ZZZZ= -98.5201 XXXY= -75.4391 XXXZ= -0.0023 YYYX= -103.7433 YYYZ= 0.0207 ZZZX= -0.0273 ZZZY= -0.0062 XXYY= -593.7168 XXZZ= -479.7226 YYZZ= -190.1710 XXYZ= 0.0001 YYXZ= 0.0313 ZZXY= -14.5407 N-N= 8.040472599875D+02 E-N=-8.785609789806D+03 KE= 3.009331813019D+03 B after Tr= -0.024783 -0.038836 0.009141 Rot= 0.999652 -0.008787 -0.001593 -0.024822 Ang= -3.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 H,7,B11,8,A10,9,D9,0 Br,6,B12,7,A11,8,D10,0 H,5,B13,4,A12,9,D11,0 H,3,B14,4,A13,5,D12,0 O,2,B15,3,A14,4,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.51761384 B2=1.37796123 B3=1.40814247 B4=1.3986499 B5=1.38728392 B6=1.38634581 B7=1.3914625 B8=1.39986993 B9=1.08477038 B10=1.08319832 B11=1.08083881 B12=1.91891802 B13=1.0772103 B14=1.00774088 B15=1.21587798 B16=1.0908825 B17=1.09090007 B18=1.0910323 A1=114.66313444 A2=129.31565171 A3=123.04454945 A4=118.50488084 A5=122.67229687 A6=118.09955553 A7=119.6392479 A8=119.80507057 A9=119.65823487 A10=121.02519159 A11=118.91333281 A12=119.97455774 A13=114.75920083 A14=123.79105705 A15=108.45542314 A16=108.45750554 A17=114.16228152 D1=179.98149529 D2=0.02026504 D3=179.9985726 D4=-0.00041224 D5=0.00006139 D6=0.00047556 D7=-179.99940626 D8=179.99979248 D9=-179.99967475 D10=179.9997966 D11=179.99957843 D12=-179.99197889 D13=-0.01030797 D14=121.88928269 D15=-121.65109522 D16=0.11836935 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-311+G(2d,p)\C8H8Br1N1O1\BESSELMAN\ 24-Sep-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C8H8 ONBr meta-bromoacetanilide 1 Cs\\0,1\C,-0.0022903909,0.0179484728,-0.0 030386192\C,0.0213203678,0.0625233906,1.5137367067\N,1.2805384799,0.01 10922573,2.070963534\C,1.6573859652,0.0320246674,3.4275817663\C,0.7336 122034,0.1137817484,4.4745676176\C,1.2093428531,0.1277139095,5.7776573 739\C,2.5604014269,0.0639606825,6.0818464177\C,3.4662002534,-0.0170203 431,5.0286899959\C,3.0258262163,-0.033171715,3.7152560956\H,3.74463900 86,-0.0966350008,2.9053132799\H,4.5276019951,-0.0679878329,5.238802474 9\H,2.8990764525,0.076880504,7.1081723137\Br,-0.0603235376,0.239948709 5,7.2120900114\H,-0.3206784238,0.1642137623,4.2593702315\H,2.047928308 1,-0.0502742623,1.4206646113\O,-1.0033291856,0.1378838336,2.1639469535 \H,-0.6009959595,-0.8392826971,-0.314054695\H,-0.5021289644,0.91660446 ,-0.3672388193\H,0.9845156158,-0.0515297735,-0.4631887691\\Version=ES6 4L-G16RevC.01\State=1-A\HF=-3013.9403434\RMSD=4.722e-09\RMSF=2.115e-06 \Dipole=1.5843091,-0.1260163,-1.3260329\Quadrupole=-2.3912491,-5.43425 09,7.8255,-0.2776854,-3.6871523,0.6033803\PG=C01 [X(C8H8Br1N1O1)]\\@ The archive entry for this job was punched. HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 2 hours 7 minutes 29.6 seconds. Elapsed time: 0 days 2 hours 7 minutes 55.1 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 24 09:13:45 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/163643/Gau-439113.chk" ----------------------------------- C8H8ONBr meta-bromoacetanilide 1 Cs ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0022903909,0.0179484728,-0.0030386192 C,0,0.0213203678,0.0625233906,1.5137367067 N,0,1.2805384799,0.0110922573,2.070963534 C,0,1.6573859652,0.0320246674,3.4275817663 C,0,0.7336122034,0.1137817484,4.4745676176 C,0,1.2093428531,0.1277139095,5.7776573739 C,0,2.5604014269,0.0639606825,6.0818464177 C,0,3.4662002534,-0.0170203431,5.0286899959 C,0,3.0258262163,-0.033171715,3.7152560956 H,0,3.7446390086,-0.0966350008,2.9053132799 H,0,4.5276019951,-0.0679878329,5.2388024749 H,0,2.8990764525,0.076880504,7.1081723137 Br,0,-0.0603235376,0.2399487095,7.2120900114 H,0,-0.3206784238,0.1642137623,4.2593702315 H,0,2.0479283081,-0.0502742623,1.4206646113 O,0,-1.0033291856,0.1378838336,2.1639469535 H,0,-0.6009959595,-0.8392826971,-0.314054695 H,0,-0.5021289644,0.91660446,-0.3672388193 H,0,0.9845156158,-0.0515297735,-0.4631887691 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5176 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0909 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0909 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.091 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.378 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.2159 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4081 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0077 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3986 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.3999 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3873 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0772 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3863 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.9189 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3915 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3854 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.0832 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0848 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 108.4554 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 108.4575 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 114.1623 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 107.4987 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 109.0329 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.0306 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.6631 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 121.5458 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 123.7911 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 129.3157 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 115.9251 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 114.7592 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.0445 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 117.3162 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.6392 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.5049 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 119.9746 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 121.5206 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 122.6723 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 118.4144 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 118.9133 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 118.0996 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 120.8753 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 121.0252 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.7514 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 119.5903 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 119.6582 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 120.3326 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 119.8051 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 119.8624 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 121.8893 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) -58.1187 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -121.6511 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,16) 58.3409 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 0.1184 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,16) -179.8896 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 179.9815 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) -0.0061 calculate D2E/DX2 analytically ! ! D9 D(16,2,3,4) -0.0103 calculate D2E/DX2 analytically ! ! D10 D(16,2,3,15) -179.9979 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0203 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) -179.9816 calculate D2E/DX2 analytically ! ! D13 D(15,3,4,5) -179.992 calculate D2E/DX2 analytically ! ! D14 D(15,3,4,9) 0.0062 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 179.9986 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,14) -0.0023 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) 0.0005 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,14) 179.9996 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) -179.9984 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) 0.0024 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) -0.0002 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) -179.9994 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.0004 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,13) 179.9999 calculate D2E/DX2 analytically ! ! D25 D(14,5,6,7) -179.9995 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,13) 0.0008 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0001 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,12) 180.0 calculate D2E/DX2 analytically ! ! D29 D(13,6,7,8) 179.9998 calculate D2E/DX2 analytically ! ! D30 D(13,6,7,12) -0.0003 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 0.0002 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,11) -179.9997 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,9) -179.9997 calculate D2E/DX2 analytically ! ! D34 D(12,7,8,11) 0.0004 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) -0.0002 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,10) 179.999 calculate D2E/DX2 analytically ! ! D37 D(11,8,9,4) 179.9998 calculate D2E/DX2 analytically ! ! D38 D(11,8,9,10) -0.001 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 -0.002290 0.017948 -0.003039 2 6 0 0.021320 0.062523 1.513737 3 7 0 1.280538 0.011092 2.070964 4 6 0 1.657386 0.032025 3.427582 5 6 0 0.733612 0.113782 4.474568 6 6 0 1.209343 0.127714 5.777657 7 6 0 2.560401 0.063961 6.081846 8 6 0 3.466200 -0.017020 5.028690 9 6 0 3.025826 -0.033172 3.715256 10 1 0 3.744639 -0.096635 2.905313 11 1 0 4.527602 -0.067988 5.238802 12 1 0 2.899076 0.076881 7.108172 13 35 0 -0.060324 0.239949 7.212090 14 1 0 -0.320678 0.164214 4.259370 15 1 0 2.047928 -0.050274 1.420665 16 8 0 -1.003329 0.137884 2.163947 17 1 0 -0.600996 -0.839283 -0.314055 18 1 0 -0.502129 0.916604 -0.367239 19 1 0 0.984516 -0.051530 -0.463189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517614 0.000000 3 N 2.438684 1.377961 0.000000 4 C 3.811021 2.518024 1.408142 0.000000 5 C 4.538689 3.045736 2.467182 1.398650 0.000000 6 C 5.907330 4.426812 3.709211 2.394317 1.387284 7 C 6.602676 5.226333 4.210466 2.803851 2.433719 8 C 6.111460 4.922237 3.677778 2.416146 2.791272 9 C 4.795604 3.725976 2.398267 1.399870 2.419172 10 H 4.744589 3.978055 2.603754 2.155445 3.401928 11 H 6.928507 5.848053 4.537056 3.395388 3.874462 12 H 7.680542 6.291216 5.291263 3.884656 3.409761 13 Br 7.218776 5.701699 5.318032 4.161281 2.853118 14 H 4.276785 2.768719 2.715965 2.149903 1.077210 15 H 2.496995 2.031877 1.007741 2.046219 3.328763 16 O 2.390040 1.215878 2.289274 2.947437 2.890764 17 H 1.090883 2.131045 3.154619 4.456378 5.061661 18 H 1.090900 2.131085 3.153203 4.454958 5.061094 19 H 1.091032 2.202042 2.552152 3.949409 4.946890 6 7 8 9 10 6 C 0.000000 7 C 1.386346 0.000000 8 C 2.382290 1.391463 0.000000 9 C 2.752997 2.413878 1.385388 0.000000 10 H 3.837762 3.393902 2.143034 1.084770 0.000000 11 H 3.367419 2.144297 1.083198 2.139564 2.461508 12 H 2.151291 1.080839 2.157474 3.397066 4.290584 13 Br 1.918918 2.859479 4.155675 4.671912 5.756679 14 H 2.155805 3.410585 3.868481 3.396191 4.292822 15 H 4.440528 4.690660 3.876912 2.494339 2.255030 16 O 4.237325 5.296752 5.311068 4.320870 4.811219 17 H 6.428170 7.191511 6.764845 5.480785 5.458974 18 H 6.427382 7.190048 6.762791 5.478623 5.456307 19 H 6.247466 6.733071 6.026664 4.650450 4.355126 11 12 13 14 15 11 H 0.000000 12 H 2.483471 0.000000 13 Br 5.003774 2.965710 0.000000 14 H 4.951669 4.300014 2.965143 0.000000 15 H 4.552721 5.752249 6.170054 3.703316 0.000000 16 O 6.331534 6.299036 5.136480 2.203975 3.146116 17 H 7.598134 8.257077 7.622330 4.690607 3.263217 18 H 7.595743 8.255611 7.622288 4.690898 3.261019 19 H 6.713154 7.810732 7.751552 4.904349 2.163273 16 17 18 19 16 O 0.000000 17 H 2.693923 0.000000 18 H 2.695275 1.759472 0.000000 19 H 3.299886 1.776694 1.776683 0.000000 Stoichiometry C8H8BrNO Framework group C1[X(C8H8BrNO)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.577082 -0.795604 0.000129 2 6 0 -3.059517 -0.783450 -0.000056 3 7 0 -2.494565 0.473375 -0.000263 4 6 0 -1.135116 0.840473 -0.000116 5 6 0 -0.093172 -0.092574 -0.000123 6 6 0 1.213313 0.373958 -0.000001 7 6 0 1.525674 1.724656 0.000118 8 6 0 0.477450 2.639749 0.000115 9 6 0 -0.839174 2.208703 0.000001 10 1 0 -1.645190 2.934695 0.000016 11 1 0 0.693969 3.701087 0.000203 12 1 0 2.554460 2.056033 0.000213 13 35 0 2.640813 -0.908419 -0.000005 14 1 0 -0.314736 -1.146752 -0.000206 15 1 0 -3.140584 1.246810 -0.000369 16 8 0 -2.415115 -1.814520 0.000126 17 1 0 -4.918136 -1.345102 -0.878369 18 1 0 -4.917996 -1.341252 0.881099 19 1 0 -5.031624 0.196232 -0.001983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4160890 0.4023756 0.3139484 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 395 symmetry adapted cartesian basis functions of A symmetry. There are 371 symmetry adapted basis functions of A symmetry. 371 basis functions, 584 primitive gaussians, 395 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 804.0472599875 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 371 RedAO= T EigKep= 1.16D-06 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Initial guess from the checkpoint file: "/scratch/webmo-1704971/163643/Gau-439113.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3013.94034336 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 371 NBasis= 371 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 371 NOA= 53 NOB= 53 NVA= 318 NVB= 318 **** Warning!!: The largest alpha MO coefficient is 0.21404063D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.81D-14 1.67D-09 XBig12= 1.89D+02 6.69D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.81D-14 1.67D-09 XBig12= 4.72D+01 2.17D+00. 57 vectors produced by pass 2 Test12= 2.81D-14 1.67D-09 XBig12= 6.79D-01 1.06D-01. 57 vectors produced by pass 3 Test12= 2.81D-14 1.67D-09 XBig12= 7.87D-03 1.16D-02. 57 vectors produced by pass 4 Test12= 2.81D-14 1.67D-09 XBig12= 2.96D-05 6.24D-04. 55 vectors produced by pass 5 Test12= 2.81D-14 1.67D-09 XBig12= 5.47D-08 3.59D-05. 28 vectors produced by pass 6 Test12= 2.81D-14 1.67D-09 XBig12= 8.93D-11 1.01D-06. 3 vectors produced by pass 7 Test12= 2.81D-14 1.67D-09 XBig12= 1.82D-13 4.30D-08. 1 vectors produced by pass 8 Test12= 2.81D-14 1.67D-09 XBig12= 3.41D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.77D-15 Solved reduced A of dimension 372 with 60 vectors. Isotropic polarizability for W= 0.000000 131.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.81616 -62.47038 -56.29024 -56.28634 -56.28621 Alpha occ. eigenvalues -- -19.10568 -14.37283 -10.29430 -10.24167 -10.23763 Alpha occ. eigenvalues -- -10.19449 -10.19268 -10.19066 -10.18829 -10.18622 Alpha occ. eigenvalues -- -8.68882 -6.51991 -6.50741 -6.50704 -2.63028 Alpha occ. eigenvalues -- -2.62664 -2.62642 -2.61643 -2.61640 -1.06083 Alpha occ. eigenvalues -- -0.96409 -0.88159 -0.81255 -0.78147 -0.74806 Alpha occ. eigenvalues -- -0.73516 -0.65482 -0.62599 -0.59207 -0.54604 Alpha occ. eigenvalues -- -0.51417 -0.50197 -0.47222 -0.47184 -0.45069 Alpha occ. eigenvalues -- -0.43383 -0.42643 -0.42094 -0.41947 -0.38815 Alpha occ. eigenvalues -- -0.38365 -0.36513 -0.33961 -0.30840 -0.29121 Alpha occ. eigenvalues -- -0.27415 -0.25881 -0.24146 Alpha virt. eigenvalues -- -0.03904 -0.03206 -0.01922 -0.01540 0.00631 Alpha virt. eigenvalues -- 0.01480 0.01662 0.02787 0.03663 0.03767 Alpha virt. eigenvalues -- 0.04346 0.05251 0.05394 0.05835 0.07308 Alpha virt. eigenvalues -- 0.07354 0.08455 0.08713 0.08882 0.09767 Alpha virt. eigenvalues -- 0.10125 0.10633 0.12107 0.12734 0.13174 Alpha virt. eigenvalues -- 0.13502 0.13839 0.14289 0.14531 0.14817 Alpha virt. eigenvalues -- 0.15549 0.16412 0.17547 0.17606 0.18199 Alpha virt. eigenvalues -- 0.18512 0.19207 0.19636 0.20057 0.20275 Alpha virt. eigenvalues -- 0.21112 0.22273 0.22319 0.22593 0.23865 Alpha virt. eigenvalues -- 0.24355 0.24538 0.25704 0.25944 0.26623 Alpha virt. eigenvalues -- 0.26870 0.27575 0.28251 0.28725 0.29143 Alpha virt. eigenvalues -- 0.30441 0.30888 0.31883 0.33665 0.34297 Alpha virt. eigenvalues -- 0.34571 0.34979 0.36387 0.37007 0.37253 Alpha virt. eigenvalues -- 0.40178 0.41939 0.42429 0.43673 0.44318 Alpha virt. eigenvalues -- 0.45951 0.46433 0.47509 0.48369 0.49062 Alpha virt. eigenvalues -- 0.50226 0.50677 0.51768 0.52813 0.52934 Alpha virt. eigenvalues -- 0.53326 0.54445 0.55447 0.55815 0.58344 Alpha virt. eigenvalues -- 0.59398 0.59538 0.60199 0.60297 0.61328 Alpha virt. eigenvalues -- 0.61580 0.63060 0.64648 0.65138 0.65169 Alpha virt. eigenvalues -- 0.66008 0.68554 0.68721 0.69595 0.70161 Alpha virt. eigenvalues -- 0.70388 0.70971 0.72697 0.75005 0.76031 Alpha virt. eigenvalues -- 0.77245 0.78093 0.78256 0.78799 0.79799 Alpha virt. eigenvalues -- 0.80109 0.81018 0.82356 0.84095 0.84996 Alpha virt. eigenvalues -- 0.85094 0.86090 0.87059 0.87668 0.92544 Alpha virt. eigenvalues -- 0.93113 0.94180 0.95144 0.96549 0.98916 Alpha virt. eigenvalues -- 1.02789 1.03371 1.07990 1.08404 1.08774 Alpha virt. eigenvalues -- 1.12164 1.12419 1.12918 1.14325 1.14826 Alpha virt. eigenvalues -- 1.16849 1.20571 1.20781 1.21093 1.23043 Alpha virt. eigenvalues -- 1.24203 1.27870 1.28205 1.29298 1.29892 Alpha virt. eigenvalues -- 1.31343 1.32051 1.33375 1.34672 1.35231 Alpha virt. eigenvalues -- 1.38109 1.42610 1.43511 1.44303 1.46663 Alpha virt. eigenvalues -- 1.50630 1.51889 1.52329 1.54373 1.56415 Alpha virt. eigenvalues -- 1.59075 1.59906 1.60669 1.66664 1.68994 Alpha virt. eigenvalues -- 1.71720 1.74024 1.75531 1.75565 1.80467 Alpha virt. eigenvalues -- 1.81880 1.82769 1.85190 1.86634 1.88981 Alpha virt. eigenvalues -- 1.90098 1.90368 1.92629 1.94619 1.95065 Alpha virt. eigenvalues -- 1.98859 2.02102 2.02670 2.07954 2.09563 Alpha virt. eigenvalues -- 2.15239 2.16452 2.19268 2.22456 2.26006 Alpha virt. eigenvalues -- 2.26265 2.27582 2.28408 2.32117 2.33534 Alpha virt. eigenvalues -- 2.34251 2.41642 2.48479 2.50021 2.53043 Alpha virt. eigenvalues -- 2.58334 2.61920 2.62664 2.64236 2.66334 Alpha virt. eigenvalues -- 2.69525 2.71405 2.73469 2.77071 2.79414 Alpha virt. eigenvalues -- 2.79623 2.80318 2.81741 2.83560 2.84080 Alpha virt. eigenvalues -- 2.84675 2.87413 2.90079 2.98770 3.01236 Alpha virt. eigenvalues -- 3.05036 3.08432 3.09539 3.13715 3.14476 Alpha virt. eigenvalues -- 3.16367 3.17184 3.20252 3.21208 3.26208 Alpha virt. eigenvalues -- 3.26737 3.27078 3.27967 3.31347 3.33748 Alpha virt. eigenvalues -- 3.34713 3.37249 3.37463 3.41024 3.41900 Alpha virt. eigenvalues -- 3.42564 3.44862 3.46754 3.47330 3.48599 Alpha virt. eigenvalues -- 3.52778 3.55484 3.56351 3.57697 3.58760 Alpha virt. eigenvalues -- 3.58804 3.59701 3.61950 3.64362 3.65433 Alpha virt. eigenvalues -- 3.70253 3.74619 3.76448 3.77693 3.79743 Alpha virt. eigenvalues -- 3.84587 3.87365 3.89401 3.90835 3.91633 Alpha virt. eigenvalues -- 3.93596 3.95440 3.97589 4.10775 4.15030 Alpha virt. eigenvalues -- 4.19334 4.25969 4.33822 4.37545 4.46653 Alpha virt. eigenvalues -- 4.59654 4.74149 4.78246 4.96296 5.03563 Alpha virt. eigenvalues -- 5.05653 5.07722 5.11820 5.27067 5.32634 Alpha virt. eigenvalues -- 5.41965 5.55272 5.72486 6.13179 6.19892 Alpha virt. eigenvalues -- 6.24921 6.26743 6.41899 6.42776 6.82618 Alpha virt. eigenvalues -- 6.91746 6.99477 7.06090 7.24072 7.30067 Alpha virt. eigenvalues -- 7.56831 7.69717 7.87855 23.63750 23.95709 Alpha virt. eigenvalues -- 23.99640 24.00799 24.06915 24.09503 24.11377 Alpha virt. eigenvalues -- 24.16546 35.68906 48.12484 50.04841 289.77620 Alpha virt. eigenvalues -- 289.90656 290.106501020.96547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.990285 -0.326957 -0.084666 -0.148677 0.019763 -0.072272 2 C -0.326957 5.103268 0.418358 -0.161602 0.197422 -0.194492 3 N -0.084666 0.418358 6.691633 -0.082518 0.049251 0.035754 4 C -0.148677 -0.161602 -0.082518 8.552976 -1.229312 -0.426202 5 C 0.019763 0.197422 0.049251 -1.229312 12.299574 -3.951430 6 C -0.072272 -0.194492 0.035754 -0.426202 -3.951430 11.436249 7 C 0.007954 0.033727 0.011945 -0.520687 0.057131 -0.059640 8 C -0.008604 -0.005513 0.064771 -0.026472 -0.800204 0.682561 9 C 0.054474 -0.083940 -0.111259 0.017950 -1.644353 -1.594072 10 H -0.001693 0.007996 -0.004574 -0.015848 0.015278 0.018074 11 H 0.000100 0.000483 -0.000528 0.027430 0.022940 0.007705 12 H 0.000060 0.000188 0.000114 -0.003807 -0.016837 -0.094577 13 Br 0.000721 -0.002893 -0.000044 -0.003581 0.056184 -0.012482 14 H 0.005000 0.001397 -0.005668 -0.061037 0.499761 -0.095709 15 H 0.034411 -0.040383 0.349876 -0.100224 0.053947 0.001795 16 O -0.014566 0.459128 0.029862 -0.507643 0.344173 0.095995 17 H 0.400477 -0.020575 -0.000772 -0.005764 -0.002081 0.000244 18 H 0.400090 -0.020273 -0.000783 -0.005778 -0.002064 0.000245 19 H 0.382104 -0.054810 0.003376 0.036792 0.006513 0.001694 7 8 9 10 11 12 1 C 0.007954 -0.008604 0.054474 -0.001693 0.000100 0.000060 2 C 0.033727 -0.005513 -0.083940 0.007996 0.000483 0.000188 3 N 0.011945 0.064771 -0.111259 -0.004574 -0.000528 0.000114 4 C -0.520687 -0.026472 0.017950 -0.015848 0.027430 -0.003807 5 C 0.057131 -0.800204 -1.644353 0.015278 0.022940 -0.016837 6 C -0.059640 0.682561 -1.594072 0.018074 0.007705 -0.094577 7 C 6.437356 0.170140 -0.121469 -0.006012 -0.046238 0.471659 8 C 0.170140 5.445965 0.145869 -0.025646 0.403017 -0.058022 9 C -0.121469 0.145869 9.797849 0.336805 -0.076773 0.038727 10 H -0.006012 -0.025646 0.336805 0.597450 -0.006652 -0.000404 11 H -0.046238 0.403017 -0.076773 -0.006652 0.584431 -0.005508 12 H 0.471659 -0.058022 0.038727 -0.000404 -0.005508 0.557775 13 Br 0.063843 0.041716 -0.012123 -0.000018 -0.000431 -0.004585 14 H -0.000975 -0.011304 0.013309 -0.000357 0.000061 0.000126 15 H 0.005073 0.003564 -0.019376 0.012750 -0.000051 -0.000015 16 O 0.008589 0.002076 -0.091583 0.000019 -0.000008 0.000001 17 H 0.000039 0.000027 0.003108 -0.000000 0.000000 0.000000 18 H 0.000039 0.000027 0.003102 -0.000000 0.000000 0.000000 19 H -0.000378 -0.001381 -0.020699 0.000023 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000721 0.005000 0.034411 -0.014566 0.400477 0.400090 2 C -0.002893 0.001397 -0.040383 0.459128 -0.020575 -0.020273 3 N -0.000044 -0.005668 0.349876 0.029862 -0.000772 -0.000783 4 C -0.003581 -0.061037 -0.100224 -0.507643 -0.005764 -0.005778 5 C 0.056184 0.499761 0.053947 0.344173 -0.002081 -0.002064 6 C -0.012482 -0.095709 0.001795 0.095995 0.000244 0.000245 7 C 0.063843 -0.000975 0.005073 0.008589 0.000039 0.000039 8 C 0.041716 -0.011304 0.003564 0.002076 0.000027 0.000027 9 C -0.012123 0.013309 -0.019376 -0.091583 0.003108 0.003102 10 H -0.000018 -0.000357 0.012750 0.000019 -0.000000 -0.000000 11 H -0.000431 0.000061 -0.000051 -0.000008 0.000000 0.000000 12 H -0.004585 0.000126 -0.000015 0.000001 0.000000 0.000000 13 Br 34.930607 -0.008458 0.000004 0.002228 -0.000001 -0.000001 14 H -0.008458 0.478461 -0.000410 -0.001255 0.000007 0.000007 15 H 0.000004 -0.000410 0.472228 0.006084 -0.000683 -0.000684 16 O 0.002228 -0.001255 0.006084 8.132274 0.000195 0.000194 17 H -0.000001 0.000007 -0.000683 0.000195 0.524887 -0.023448 18 H -0.000001 0.000007 -0.000684 0.000194 -0.023448 0.525003 19 H -0.000027 0.000017 0.005474 0.005863 -0.027852 -0.027852 19 1 C 0.382104 2 C -0.054810 3 N 0.003376 4 C 0.036792 5 C 0.006513 6 C 0.001694 7 C -0.000378 8 C -0.001381 9 C -0.020699 10 H 0.000023 11 H 0.000000 12 H -0.000000 13 Br -0.000027 14 H 0.000017 15 H 0.005474 16 O 0.005863 17 H -0.027852 18 H -0.027852 19 H 0.580823 Mulliken charges: 1 1 C -0.638003 2 C 0.689469 3 N -0.364129 4 C 0.664003 5 C 0.024344 6 C 0.220561 7 C -0.512094 8 C -0.022589 9 C -0.635547 10 H 0.072808 11 H 0.090023 12 H 0.115106 13 Br -0.050659 14 H 0.187027 15 H 0.216620 16 O -0.471625 17 H 0.152191 18 H 0.152176 19 H 0.110319 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.223317 2 C 0.689469 3 N -0.147509 4 C 0.664003 5 C 0.211371 6 C 0.220561 7 C -0.396988 8 C 0.067434 9 C -0.562739 13 Br -0.050659 16 O -0.471625 APT charges: 1 1 C -0.076444 2 C 1.148981 3 N -0.892978 4 C 0.530761 5 C -0.284086 6 C 0.451720 7 C -0.245054 8 C 0.074370 9 C -0.175663 10 H 0.032400 11 H 0.029308 12 H 0.065262 13 Br -0.253035 14 H 0.138283 15 H 0.168908 16 O -0.745807 17 H 0.021286 18 H 0.021216 19 H -0.009427 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043370 2 C 1.148981 3 N -0.724070 4 C 0.530761 5 C -0.145803 6 C 0.451720 7 C -0.179792 8 C 0.103679 9 C -0.143263 13 Br -0.253035 16 O -0.745807 Electronic spatial extent (au): = 3157.5079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3479 Y= 4.0583 Z= -0.0001 Tot= 5.2610 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.4461 YY= -76.0564 ZZ= -80.2824 XY= -5.0794 XZ= 0.0005 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.4822 YY= -3.1281 ZZ= -7.3541 XY= -5.0794 XZ= 0.0005 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3609 YYY= -2.8634 ZZZ= 0.0050 XYY= 33.4424 XXY= 3.7283 XXZ= 0.0014 XZZ= 19.3058 YZZ= -18.3135 YYZ= -0.0049 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2450.5622 YYYY= -917.3277 ZZZZ= -98.5201 XXXY= -75.4391 XXXZ= -0.0024 YYYX= -103.7433 YYYZ= 0.0206 ZZZX= -0.0274 ZZZY= -0.0062 XXYY= -593.7169 XXZZ= -479.7226 YYZZ= -190.1710 XXYZ= 0.0001 YYXZ= 0.0313 ZZXY= -14.5407 N-N= 8.040472599875D+02 E-N=-8.785609787576D+03 KE= 3.009331813140D+03 Exact polarizability: 177.031 1.896 142.947 -0.001 -0.000 75.778 Approx polarizability: 245.559 -5.392 237.152 0.002 0.000 121.176 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 --- -1.4762 0.0014 0.0036 0.0068 1.5538 3.7625 Low frequencies --- 26.4907 42.2659 85.1428 Diagonal vibrational polarizability: 19.1613077 10.1330386 166.3470353 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 -- 26.4728 42.2639 85.1427 Red. masses -- 1.1150 5.7527 3.0647 Frc consts -- 0.0005 0.0061 0.0131 IR Inten -- 0.6353 8.4770 1.1367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.06 -0.00 0.00 -0.22 0.00 -0.00 0.24 2 6 -0.00 -0.00 -0.02 -0.00 0.00 0.06 0.00 0.00 0.01 3 7 0.00 -0.00 -0.04 0.00 -0.00 -0.19 0.00 0.00 -0.19 4 6 -0.00 -0.00 -0.02 0.00 -0.00 -0.06 0.00 0.00 -0.16 5 6 0.00 -0.00 -0.02 0.00 -0.00 -0.07 -0.00 0.00 -0.18 6 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.03 7 6 -0.00 -0.00 0.03 -0.00 -0.00 0.12 -0.00 0.00 0.12 8 6 -0.00 -0.00 0.03 -0.00 -0.00 0.14 -0.00 0.00 0.10 9 6 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.00 0.00 -0.04 10 1 -0.00 -0.00 0.01 -0.00 -0.00 0.06 0.00 0.00 -0.03 11 1 -0.00 -0.00 0.05 -0.00 -0.00 0.23 -0.00 0.00 0.20 12 1 -0.00 0.00 0.05 -0.00 -0.00 0.19 -0.00 -0.00 0.24 13 35 0.00 0.00 0.00 0.00 0.00 -0.05 -0.00 -0.00 0.02 14 1 0.00 -0.00 -0.04 0.00 -0.00 -0.13 0.00 0.00 -0.28 15 1 -0.00 -0.00 -0.04 0.00 -0.00 -0.43 -0.00 0.00 -0.11 16 8 -0.00 -0.00 -0.03 -0.00 0.00 0.45 0.00 0.00 -0.02 17 1 -0.04 -0.49 0.38 0.16 -0.11 -0.22 -0.15 0.29 0.11 18 1 0.04 0.49 0.38 -0.16 0.11 -0.22 0.15 -0.29 0.11 19 1 0.00 -0.00 -0.46 0.00 -0.00 -0.44 -0.00 0.00 0.63 4 5 6 A A A Frequencies -- 104.7004 169.5502 240.7062 Red. masses -- 8.3218 4.9672 5.8028 Frc consts -- 0.0537 0.0841 0.1981 IR Inten -- 1.9811 0.1958 5.1706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.27 0.00 0.00 0.00 0.05 -0.06 -0.22 -0.00 2 6 -0.21 0.03 0.00 0.00 -0.00 -0.03 -0.07 0.14 0.00 3 7 -0.04 -0.05 -0.00 0.00 -0.00 -0.09 -0.17 0.17 0.00 4 6 -0.01 -0.14 -0.00 0.00 -0.00 0.00 -0.12 0.06 -0.00 5 6 0.00 -0.14 -0.00 -0.00 -0.00 0.30 -0.16 -0.04 -0.00 6 6 -0.00 -0.10 -0.00 -0.00 -0.00 0.30 -0.12 -0.15 -0.00 7 6 -0.04 -0.09 0.00 -0.00 -0.00 0.25 -0.05 -0.17 0.00 8 6 -0.04 -0.10 0.00 -0.00 0.00 -0.05 0.03 -0.09 -0.00 9 6 -0.03 -0.14 -0.00 0.00 0.00 -0.25 -0.01 0.03 -0.00 10 1 -0.04 -0.15 -0.00 0.00 0.00 -0.58 0.05 0.10 -0.00 11 1 -0.06 -0.10 0.00 0.00 0.00 -0.19 0.12 -0.11 -0.00 12 1 -0.04 -0.07 0.00 -0.00 0.00 0.31 -0.03 -0.23 0.00 13 35 0.17 0.08 0.00 -0.00 0.00 -0.07 0.10 -0.00 0.00 14 1 0.01 -0.15 -0.00 -0.00 -0.00 0.39 -0.25 -0.02 -0.00 15 1 0.05 0.02 -0.00 0.00 -0.00 -0.13 -0.16 0.19 0.00 16 8 -0.35 -0.06 -0.00 0.00 -0.00 -0.02 0.12 0.25 -0.00 17 1 -0.31 0.33 -0.00 -0.06 0.05 0.04 0.10 -0.32 0.00 18 1 -0.30 0.32 -0.00 0.06 -0.05 0.04 0.10 -0.32 -0.00 19 1 -0.05 0.34 0.00 -0.00 0.00 0.14 -0.32 -0.34 -0.00 7 8 9 A A A Frequencies -- 255.2614 303.7367 341.1800 Red. masses -- 4.2895 8.8964 4.7532 Frc consts -- 0.1647 0.4836 0.3260 IR Inten -- 0.2448 1.0136 2.8651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.07 0.11 0.09 -0.00 0.14 0.24 -0.00 2 6 0.00 -0.00 0.10 0.09 0.01 0.00 0.12 0.05 0.00 3 7 0.00 -0.00 0.31 0.08 -0.00 0.00 0.03 0.01 0.00 4 6 0.00 -0.00 -0.10 0.07 -0.11 0.00 -0.02 -0.09 0.00 5 6 0.00 0.00 -0.23 -0.07 -0.22 -0.00 -0.03 -0.10 -0.00 6 6 0.00 0.00 -0.04 -0.10 -0.21 -0.00 -0.06 -0.04 -0.00 7 6 0.00 0.00 0.22 0.07 -0.28 -0.00 -0.20 0.00 0.00 8 6 0.00 0.00 -0.01 0.21 -0.20 -0.00 -0.23 -0.02 -0.00 9 6 0.00 0.00 -0.23 0.19 -0.14 0.00 -0.17 -0.08 -0.00 10 1 0.00 -0.00 -0.33 0.23 -0.09 0.00 -0.26 -0.18 -0.00 11 1 -0.00 0.00 0.02 0.28 -0.21 -0.00 -0.25 -0.02 -0.00 12 1 0.00 0.00 0.51 0.13 -0.46 -0.00 -0.22 0.08 0.00 13 35 -0.00 0.00 0.00 -0.13 0.17 0.00 0.02 -0.03 -0.00 14 1 0.00 0.00 -0.29 -0.11 -0.21 -0.00 -0.02 -0.10 -0.00 15 1 0.00 -0.00 0.37 0.10 0.01 0.00 0.05 0.03 0.00 16 8 -0.00 -0.00 -0.00 0.09 0.01 0.00 0.22 0.11 -0.00 17 1 0.15 -0.07 -0.08 0.06 0.12 -0.00 0.01 0.33 -0.00 18 1 -0.15 0.07 -0.08 0.06 0.12 0.00 0.01 0.33 0.00 19 1 0.00 -0.00 -0.24 0.18 0.12 0.00 0.36 0.34 0.00 10 11 12 A A A Frequencies -- 389.7116 447.7205 521.5297 Red. masses -- 4.9514 3.0779 1.2755 Frc consts -- 0.4431 0.3635 0.2044 IR Inten -- 0.4474 6.8653 47.5043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.10 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 2 6 -0.10 0.13 0.00 0.00 -0.00 0.02 -0.00 -0.00 0.09 3 7 -0.00 0.04 0.00 -0.00 0.00 0.03 -0.00 -0.00 -0.11 4 6 0.09 -0.23 -0.00 0.00 0.00 -0.11 -0.00 0.00 -0.01 5 6 0.20 -0.10 0.00 -0.00 -0.00 0.17 -0.00 0.00 -0.00 6 6 0.15 0.11 0.00 0.00 0.00 -0.20 0.00 0.00 0.03 7 6 0.07 0.13 0.00 0.00 0.00 -0.11 0.00 0.00 -0.01 8 6 -0.06 -0.03 0.00 -0.00 -0.00 0.26 0.00 -0.00 -0.00 9 6 0.03 -0.24 -0.00 0.00 0.00 -0.17 0.00 -0.00 0.01 10 1 -0.05 -0.33 -0.00 0.00 0.00 -0.22 0.00 0.00 -0.05 11 1 -0.25 0.01 0.00 -0.00 -0.00 0.66 0.00 -0.00 -0.05 12 1 0.04 0.23 0.00 0.00 -0.00 -0.08 0.00 0.00 -0.06 13 35 -0.04 0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 14 1 0.41 -0.15 0.00 -0.00 -0.00 0.54 0.00 0.00 -0.02 15 1 0.17 0.18 0.00 -0.00 0.00 0.14 -0.00 0.00 0.94 16 8 0.03 0.22 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 17 1 -0.00 -0.17 0.00 0.03 -0.00 -0.01 0.16 -0.00 -0.07 18 1 -0.01 -0.17 -0.00 -0.03 0.00 -0.01 -0.16 0.00 -0.07 19 1 -0.31 -0.18 -0.00 0.00 -0.00 -0.03 0.00 0.00 -0.13 13 14 15 A A A Frequencies -- 538.6874 566.5872 630.5917 Red. masses -- 3.9861 4.2600 2.4066 Frc consts -- 0.6815 0.8057 0.5638 IR Inten -- 17.6236 0.6796 0.7080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.08 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 2 6 -0.07 -0.16 -0.00 -0.00 -0.00 -0.14 -0.00 0.00 0.28 3 7 -0.18 -0.09 0.00 -0.00 -0.00 -0.09 0.00 -0.00 -0.08 4 6 -0.14 -0.01 -0.00 -0.00 -0.00 0.36 0.00 0.00 0.07 5 6 -0.01 0.11 0.00 -0.00 0.00 0.03 0.00 -0.00 0.03 6 6 0.04 0.06 0.00 0.00 0.00 -0.33 -0.00 -0.00 -0.10 7 6 0.16 0.02 -0.00 0.00 0.00 0.14 -0.00 -0.00 0.04 8 6 0.08 -0.08 0.00 0.00 -0.00 -0.05 -0.00 0.00 -0.03 9 6 0.03 -0.04 -0.00 0.00 -0.00 -0.04 0.00 0.00 0.01 10 1 0.14 0.08 0.00 0.00 0.00 -0.52 -0.00 0.00 -0.03 11 1 0.02 -0.06 0.00 -0.00 -0.00 -0.20 0.00 0.00 -0.04 12 1 0.16 0.03 0.00 0.00 -0.00 0.44 -0.00 -0.00 0.16 13 35 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 14 1 0.10 0.09 0.00 0.00 0.00 -0.08 -0.00 -0.00 -0.01 15 1 -0.21 -0.12 -0.00 -0.00 0.00 0.28 0.00 -0.00 -0.63 16 8 0.24 0.03 -0.00 0.00 0.00 0.05 0.00 0.00 -0.12 17 1 -0.43 0.26 -0.01 -0.21 0.01 0.08 0.43 0.00 -0.15 18 1 -0.43 0.26 0.01 0.21 -0.01 0.08 -0.43 -0.00 -0.15 19 1 0.23 0.27 0.00 -0.00 0.00 0.13 0.00 -0.00 -0.22 16 17 18 A A A Frequencies -- 666.4473 692.5294 693.0768 Red. masses -- 5.8573 2.1443 6.5503 Frc consts -- 1.5328 0.6059 1.8538 IR Inten -- 4.7150 24.3413 18.0471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 -0.03 0.00 0.00 0.00 -0.00 0.24 0.03 0.00 2 6 -0.05 -0.08 -0.00 0.00 0.00 -0.02 0.03 0.00 0.00 3 7 0.11 -0.08 0.00 -0.00 0.00 0.01 -0.21 0.09 -0.00 4 6 0.17 -0.02 -0.00 -0.00 -0.00 -0.17 -0.16 -0.13 0.00 5 6 -0.05 -0.23 -0.00 -0.00 -0.00 0.10 -0.18 -0.14 -0.00 6 6 -0.16 -0.02 0.00 -0.00 0.00 -0.13 -0.23 0.20 0.00 7 6 -0.18 0.05 -0.00 0.00 0.00 0.11 0.09 0.19 -0.00 8 6 0.08 0.36 0.00 0.00 0.00 -0.17 0.11 0.18 0.00 9 6 0.15 0.10 -0.00 0.00 -0.00 0.10 0.21 -0.20 -0.00 10 1 -0.01 -0.08 -0.00 0.00 -0.00 0.63 0.19 -0.22 -0.01 11 1 0.17 0.35 0.00 -0.00 0.00 0.06 -0.20 0.25 -0.00 12 1 -0.10 -0.21 -0.00 0.00 -0.00 0.51 0.17 -0.06 -0.01 13 35 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.02 0.00 14 1 -0.12 -0.21 -0.00 0.00 -0.00 0.46 0.08 -0.19 -0.01 15 1 0.16 -0.04 0.00 -0.00 0.00 0.15 -0.24 0.06 -0.00 16 8 0.13 0.03 0.00 -0.00 -0.00 0.01 -0.07 -0.07 -0.00 17 1 -0.36 0.04 -0.01 -0.03 -0.00 0.01 0.23 0.03 0.00 18 1 -0.35 0.04 0.01 0.03 0.00 0.01 0.23 0.03 -0.00 19 1 -0.13 0.04 0.00 0.00 0.00 0.01 0.28 0.04 -0.00 19 20 21 A A A Frequencies -- 781.1005 885.5415 887.4308 Red. masses -- 1.5158 1.3960 5.0889 Frc consts -- 0.5449 0.6450 2.3612 IR Inten -- 43.2195 0.0178 35.1349 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 -0.11 0.05 0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 0.07 -0.00 3 7 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.29 -0.16 0.00 4 6 -0.00 -0.00 0.12 0.00 0.00 -0.05 -0.02 0.01 -0.00 5 6 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.20 0.13 -0.00 6 6 -0.00 -0.00 0.08 0.00 -0.00 0.04 -0.26 0.17 0.00 7 6 0.00 0.00 -0.10 -0.00 -0.00 -0.12 0.13 0.05 -0.00 8 6 0.00 0.00 -0.05 0.00 0.00 -0.01 -0.02 -0.15 -0.00 9 6 0.00 0.00 -0.11 -0.00 0.00 0.13 -0.00 -0.10 0.00 10 1 -0.00 -0.00 0.49 0.00 0.00 -0.69 0.06 -0.04 -0.00 11 1 -0.00 -0.00 0.66 0.00 0.00 0.10 -0.27 -0.10 0.00 12 1 -0.00 -0.00 0.49 -0.00 -0.00 0.69 0.17 -0.07 0.00 13 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.00 14 1 0.00 0.00 -0.17 0.00 -0.00 0.05 -0.27 0.15 0.00 15 1 0.00 0.00 0.03 -0.00 0.00 -0.02 0.31 -0.15 0.00 16 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.06 -0.00 17 1 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.10 -0.13 0.03 18 1 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.10 -0.13 -0.03 19 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.50 -0.13 -0.00 22 23 24 A A A Frequencies -- 926.9209 959.0098 971.8905 Red. masses -- 1.3985 5.9069 1.3159 Frc consts -- 0.7080 3.2008 0.7323 IR Inten -- 15.7934 0.4624 0.0147 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.23 -0.05 0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.01 0.24 -0.02 -0.00 0.00 0.00 0.00 3 7 -0.00 -0.00 -0.02 0.03 0.40 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.07 0.07 0.08 0.00 0.00 0.00 0.01 5 6 0.00 0.00 -0.16 -0.02 -0.00 -0.00 0.00 0.00 -0.03 6 6 0.00 -0.00 0.04 -0.03 0.04 0.00 0.00 -0.00 0.00 7 6 0.00 0.00 -0.01 -0.02 0.04 0.00 -0.00 -0.00 0.08 8 6 0.00 0.00 0.02 -0.08 -0.13 -0.00 0.00 0.00 -0.13 9 6 -0.00 0.00 -0.01 0.06 -0.13 -0.00 -0.00 -0.00 0.06 10 1 -0.00 0.00 0.05 0.05 -0.16 0.00 0.00 0.00 -0.37 11 1 0.00 0.00 -0.12 -0.29 -0.09 -0.00 -0.00 -0.00 0.77 12 1 0.00 -0.00 0.04 -0.08 0.19 0.00 0.00 0.00 -0.48 13 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.00 0.97 -0.03 0.00 0.00 -0.00 -0.00 0.12 15 1 -0.00 -0.00 -0.03 -0.00 0.38 -0.00 -0.00 0.00 -0.01 16 8 -0.00 0.00 -0.01 0.05 -0.24 0.00 0.00 -0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.37 0.06 -0.01 -0.00 -0.00 0.00 18 1 0.00 0.00 0.00 -0.37 0.06 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.01 -0.13 0.01 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1013.0915 1017.7780 1051.9726 Red. masses -- 5.8813 1.6648 1.6978 Frc consts -- 3.5565 1.0160 1.1070 IR Inten -- 6.0278 33.7556 5.8685 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.00 0.06 -0.16 -0.00 -0.00 -0.00 -0.17 2 6 -0.04 -0.01 0.00 -0.08 -0.02 0.00 0.00 0.00 0.18 3 7 0.01 -0.04 0.00 0.07 0.03 -0.00 0.00 0.00 -0.02 4 6 -0.01 -0.00 -0.00 0.05 0.01 -0.00 0.00 0.00 -0.01 5 6 0.03 0.40 0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 6 6 0.04 -0.06 -0.00 -0.05 0.04 -0.00 -0.00 0.00 -0.00 7 6 -0.32 -0.11 -0.00 0.02 0.01 0.00 -0.00 0.00 -0.00 8 6 0.01 0.09 0.00 -0.02 -0.05 -0.00 -0.00 -0.00 0.00 9 6 0.27 -0.28 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 10 1 0.19 -0.39 -0.00 0.00 0.02 -0.00 0.00 0.00 -0.01 11 1 -0.07 0.09 -0.00 -0.04 -0.05 -0.00 -0.00 -0.00 -0.00 12 1 -0.32 -0.15 -0.00 0.02 0.00 0.00 -0.00 0.00 0.00 13 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 -0.12 0.45 0.00 -0.06 0.01 -0.00 0.00 -0.00 -0.01 15 1 0.06 0.01 0.00 0.21 0.14 0.00 0.00 0.00 0.01 16 8 -0.01 0.03 -0.00 -0.04 0.06 0.00 0.00 -0.00 -0.03 17 1 -0.01 0.02 -0.01 -0.31 0.20 -0.07 -0.60 -0.13 0.17 18 1 -0.01 0.02 0.01 -0.30 0.20 0.07 0.60 0.13 0.17 19 1 0.13 0.02 0.00 0.75 0.16 0.00 -0.00 0.00 0.37 28 29 30 A A A Frequencies -- 1090.4105 1122.3918 1195.2379 Red. masses -- 2.0483 1.5608 1.1467 Frc consts -- 1.4349 1.1585 0.9652 IR Inten -- 15.6517 0.3727 7.9213 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 2 6 -0.01 -0.01 -0.00 -0.03 -0.01 0.00 0.02 0.01 -0.00 3 7 -0.01 0.00 -0.00 -0.00 -0.04 0.00 -0.01 -0.00 0.00 4 6 -0.01 -0.02 0.00 0.01 0.04 0.00 0.01 0.01 0.00 5 6 0.09 -0.01 -0.00 -0.05 -0.08 -0.00 -0.02 0.00 0.00 6 6 -0.11 0.16 0.00 0.06 -0.04 0.00 -0.01 -0.00 -0.00 7 6 -0.15 -0.03 -0.00 -0.05 0.10 0.00 -0.00 0.05 0.00 8 6 0.03 -0.12 -0.00 -0.02 -0.08 -0.00 0.07 -0.01 0.00 9 6 0.04 0.06 0.00 0.11 0.01 0.00 -0.04 -0.04 -0.00 10 1 0.25 0.30 0.00 0.40 0.32 0.00 -0.37 -0.40 -0.00 11 1 0.45 -0.22 0.00 -0.14 -0.07 -0.00 0.67 -0.13 0.00 12 1 -0.19 0.03 -0.00 -0.24 0.68 0.00 -0.12 0.41 0.00 13 35 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 0.66 -0.12 0.00 -0.37 -0.02 -0.00 -0.18 0.03 -0.00 15 1 -0.00 0.01 -0.00 -0.04 -0.07 0.00 -0.04 -0.04 0.00 16 8 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 0.00 0.00 17 1 0.04 -0.02 0.01 0.04 -0.01 0.00 -0.02 0.02 -0.01 18 1 0.04 -0.02 -0.01 0.04 -0.01 -0.00 -0.02 0.02 0.01 19 1 -0.06 -0.01 -0.00 -0.01 -0.00 -0.00 0.02 0.00 0.00 31 32 33 A A A Frequencies -- 1231.1930 1261.2523 1299.6399 Red. masses -- 3.2015 2.2778 2.1221 Frc consts -- 2.8593 2.1349 2.1118 IR Inten -- 54.6335 100.5383 66.2687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.10 0.00 0.00 0.04 -0.00 0.01 0.02 -0.00 2 6 0.24 0.16 -0.00 -0.09 -0.08 0.00 -0.09 -0.08 0.00 3 7 0.08 -0.07 0.00 0.09 0.08 -0.00 0.07 0.02 0.00 4 6 -0.23 -0.07 -0.00 -0.13 -0.17 -0.00 -0.07 0.16 0.00 5 6 -0.04 -0.00 -0.00 -0.11 0.04 -0.00 0.04 -0.00 -0.00 6 6 0.07 -0.09 -0.00 0.08 -0.02 0.00 -0.10 -0.17 -0.00 7 6 -0.01 0.01 -0.00 0.03 -0.05 -0.00 0.02 0.06 0.00 8 6 0.04 0.08 0.00 -0.03 0.07 0.00 0.08 -0.00 0.00 9 6 -0.01 -0.01 -0.00 -0.01 0.04 0.00 -0.02 -0.05 -0.00 10 1 0.21 0.25 0.00 0.10 0.18 0.00 -0.16 -0.21 -0.00 11 1 0.08 0.07 0.00 0.31 0.01 0.00 -0.38 0.10 -0.00 12 1 -0.07 0.19 0.00 -0.07 0.26 0.00 -0.07 0.35 0.00 13 35 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.47 -0.11 0.00 0.10 0.00 0.00 0.70 -0.13 0.00 15 1 -0.16 -0.28 0.00 0.59 0.50 -0.00 0.08 0.04 -0.00 16 8 -0.07 0.04 -0.00 0.04 -0.04 0.00 0.01 0.02 -0.00 17 1 -0.32 0.19 -0.08 0.12 -0.11 0.04 0.09 -0.07 0.02 18 1 -0.32 0.19 0.08 0.12 -0.11 -0.04 0.09 -0.07 -0.02 19 1 0.12 0.00 0.00 -0.02 0.01 -0.00 0.02 0.02 -0.00 34 35 36 A A A Frequencies -- 1344.0614 1401.3843 1443.1808 Red. masses -- 2.2600 1.2318 2.9090 Frc consts -- 2.4054 1.4253 3.5697 IR Inten -- 24.4404 31.2003 178.9518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.14 -0.03 0.00 0.00 0.02 0.00 2 6 -0.02 -0.00 -0.00 0.02 0.02 0.00 -0.06 -0.09 0.00 3 7 0.03 0.02 0.00 -0.01 -0.01 -0.00 0.13 0.05 0.00 4 6 -0.10 0.03 -0.00 0.00 0.00 -0.00 -0.14 0.14 -0.00 5 6 0.15 -0.03 0.00 -0.01 -0.00 -0.00 -0.10 -0.11 -0.00 6 6 -0.04 -0.06 -0.00 0.01 0.01 0.00 0.21 0.08 0.00 7 6 -0.06 0.16 0.00 -0.00 -0.00 -0.00 -0.07 0.07 0.00 8 6 0.10 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.05 -0.00 9 6 -0.13 -0.12 -0.00 0.00 0.00 0.00 0.09 -0.02 0.00 10 1 0.33 0.41 0.00 -0.01 -0.01 -0.00 -0.16 -0.31 -0.00 11 1 0.23 -0.03 0.00 -0.00 -0.00 -0.00 0.24 -0.13 0.00 12 1 0.14 -0.44 -0.00 -0.00 -0.01 -0.00 0.15 -0.61 -0.00 13 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.49 0.10 -0.00 0.01 -0.01 -0.00 0.07 -0.16 0.00 15 1 0.23 0.18 -0.00 -0.02 -0.02 -0.00 -0.28 -0.29 -0.00 16 8 0.01 -0.02 0.00 0.00 -0.01 -0.00 -0.01 0.04 -0.00 17 1 0.04 -0.03 0.00 0.53 0.08 -0.31 0.02 -0.11 0.07 18 1 0.04 -0.03 -0.00 0.53 0.09 0.31 0.02 -0.11 -0.07 19 1 0.04 0.02 -0.00 0.40 0.21 -0.00 0.07 0.04 -0.00 37 38 39 A A A Frequencies -- 1471.1675 1489.9446 1505.6001 Red. masses -- 1.0441 1.0972 2.1561 Frc consts -- 1.3315 1.4351 2.8797 IR Inten -- 7.2970 9.7338 31.0710 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.05 0.05 -0.04 0.00 -0.00 -0.01 0.00 2 6 -0.00 -0.00 -0.03 -0.04 -0.02 0.00 0.02 0.03 0.00 3 7 0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 -0.02 0.00 4 6 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.14 -0.02 -0.00 5 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.08 -0.05 0.00 6 6 0.00 0.00 0.00 0.01 -0.00 0.00 0.04 0.11 0.00 7 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.09 -0.06 -0.00 8 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.18 -0.06 0.00 9 6 0.00 0.00 -0.00 0.01 -0.00 0.00 0.02 0.11 0.00 10 1 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.39 -0.32 -0.00 11 1 -0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.60 0.09 -0.00 12 1 0.00 -0.00 0.00 0.02 -0.05 -0.00 -0.16 0.10 -0.00 13 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.37 0.03 -0.00 15 1 0.00 0.00 0.02 0.04 0.03 0.00 0.25 0.19 -0.00 16 8 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.01 0.00 17 1 0.35 -0.35 0.05 0.03 0.50 -0.32 -0.02 0.02 -0.01 18 1 -0.35 0.35 0.05 0.04 0.50 0.32 -0.02 0.02 0.01 19 1 -0.00 0.00 0.71 -0.47 -0.25 -0.00 -0.02 -0.01 -0.00 40 41 42 A A A Frequencies -- 1545.9334 1620.1293 1631.5264 Red. masses -- 2.1549 4.1186 5.6593 Frc consts -- 3.0343 6.3693 8.8757 IR Inten -- 365.2108 93.7867 84.6038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 2 6 0.06 0.09 -0.00 0.03 0.07 -0.00 -0.04 0.01 -0.00 3 7 -0.12 -0.11 0.00 -0.06 -0.11 0.00 -0.00 0.01 -0.00 4 6 0.06 0.04 0.00 -0.09 0.30 0.00 0.20 0.07 0.00 5 6 -0.11 0.01 -0.00 0.09 -0.12 -0.00 -0.27 -0.02 -0.00 6 6 0.06 -0.06 -0.00 0.01 0.14 0.00 0.20 0.16 0.00 7 6 -0.05 0.15 0.00 0.09 -0.22 -0.00 -0.11 -0.10 -0.00 8 6 0.01 -0.08 -0.00 -0.15 0.12 -0.00 0.29 0.05 0.00 9 6 0.04 0.04 0.00 0.02 -0.16 -0.00 -0.29 -0.20 -0.00 10 1 -0.12 -0.15 -0.00 0.19 0.02 0.00 0.27 0.42 0.00 11 1 0.01 -0.09 -0.00 0.26 0.05 0.00 -0.31 0.19 -0.00 12 1 0.11 -0.34 -0.00 -0.06 0.27 0.00 -0.18 0.08 -0.00 13 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.32 -0.08 0.00 -0.08 -0.11 -0.00 0.34 -0.15 0.00 15 1 0.61 0.49 -0.00 0.58 0.43 0.00 -0.10 -0.07 0.00 16 8 0.01 -0.03 0.00 0.01 -0.02 0.00 0.02 -0.01 0.00 17 1 -0.05 -0.02 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 18 1 -0.05 -0.02 -0.02 -0.04 0.01 -0.00 0.00 0.00 -0.00 19 1 0.02 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 43 44 45 A A A Frequencies -- 1747.9194 3042.7065 3113.8805 Red. masses -- 8.0952 1.0351 1.1032 Frc consts -- 14.5721 5.6463 6.3024 IR Inten -- 209.7164 8.7893 14.1194 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.05 -0.01 -0.00 0.00 -0.09 0.01 2 6 -0.38 0.52 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 7 0.09 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.05 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 6 0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 -0.01 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 1 0.10 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 -0.40 -0.41 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 16 8 0.22 -0.33 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 1 -0.08 -0.03 0.05 -0.16 -0.27 -0.43 0.12 0.18 0.33 18 1 -0.08 -0.03 -0.05 -0.16 -0.27 0.43 0.17 0.25 -0.44 19 1 0.22 0.06 -0.00 -0.26 0.60 -0.00 -0.30 0.68 0.00 46 47 48 A A A Frequencies -- 3114.5744 3155.5155 3180.4246 Red. masses -- 1.1007 1.0884 1.0918 Frc consts -- 6.2911 6.3851 6.5065 IR Inten -- 2.8854 9.6305 9.6615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.09 -0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 -0.08 -0.00 9 6 -0.00 0.00 0.00 -0.06 0.06 0.00 0.02 -0.02 -0.00 10 1 0.00 -0.00 -0.00 0.70 -0.63 -0.00 -0.24 0.21 0.00 11 1 0.00 0.00 -0.00 0.06 0.31 0.00 0.18 0.89 0.00 12 1 -0.00 -0.00 0.00 -0.04 -0.01 -0.00 -0.25 -0.08 -0.00 13 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 16 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 1 0.24 0.38 0.60 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 1 -0.21 -0.34 0.52 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 -0.03 0.07 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 49 50 51 A A A Frequencies -- 3207.5515 3250.8190 3624.0639 Red. masses -- 1.0938 1.0918 1.0766 Frc consts -- 6.6305 6.7979 8.3307 IR Inten -- 1.1249 16.3354 22.0118 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 7 0.00 0.00 0.00 0.00 -0.00 0.00 0.05 -0.06 0.00 4 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 -0.02 -0.09 -0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 6 -0.08 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 10 1 -0.03 0.03 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.25 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 12 1 0.92 0.30 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.19 0.98 0.00 -0.00 -0.00 -0.00 15 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.64 0.76 -0.00 16 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 35 and mass 78.91834 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 212.97893 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1274.454604 4485.215796 5748.528776 X 0.999432 0.033706 -0.000001 Y -0.033706 0.999432 0.000001 Z 0.000001 -0.000001 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06796 0.01931 0.01507 Rotational constants (GHZ): 1.41609 0.40238 0.31395 Zero-point vibrational energy 378624.9 (Joules/Mol) 90.49352 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 38.09 60.81 122.50 150.64 243.94 (Kelvin) 346.32 367.26 437.01 490.88 560.71 644.17 750.36 775.05 815.19 907.28 958.87 996.40 997.18 1123.83 1274.10 1276.81 1333.63 1379.80 1398.33 1457.61 1464.36 1513.55 1568.86 1614.87 1719.68 1771.41 1814.66 1869.89 1933.80 2016.28 2076.42 2116.68 2143.70 2166.22 2224.25 2331.00 2347.40 2514.87 4377.78 4480.18 4481.18 4540.08 4575.92 4614.95 4677.20 5214.22 Zero-point correction= 0.144211 (Hartree/Particle) Thermal correction to Energy= 0.154901 Thermal correction to Enthalpy= 0.155846 Thermal correction to Gibbs Free Energy= 0.104964 Sum of electronic and zero-point Energies= -3013.796133 Sum of electronic and thermal Energies= -3013.785442 Sum of electronic and thermal Enthalpies= -3013.784498 Sum of electronic and thermal Free Energies= -3013.835379 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.202 38.451 107.088 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.972 Rotational 0.889 2.981 31.863 Vibrational 95.425 32.490 33.253 Vibration 1 0.593 1.985 6.078 Vibration 2 0.595 1.980 5.150 Vibration 3 0.601 1.959 3.769 Vibration 4 0.605 1.945 3.365 Vibration 5 0.625 1.880 2.440 Vibration 6 0.658 1.778 1.798 Vibration 7 0.666 1.754 1.694 Vibration 8 0.695 1.667 1.396 Vibration 9 0.721 1.593 1.207 Vibration 10 0.758 1.492 1.001 Vibration 11 0.807 1.366 0.803 Vibration 12 0.877 1.202 0.606 Vibration 13 0.894 1.164 0.568 Vibration 14 0.922 1.104 0.511 Q Log10(Q) Ln(Q) Total Bot 0.524483D-48 -48.280268 -111.169426 Total V=0 0.112706D+19 18.051949 41.566148 Vib (Bot) 0.209216D-62 -62.679405 -144.324663 Vib (Bot) 1 0.782252D+01 0.893347 2.057007 Vib (Bot) 2 0.489462D+01 0.689719 1.588137 Vib (Bot) 3 0.241681D+01 0.383243 0.882450 Vib (Bot) 4 0.195832D+01 0.291883 0.672086 Vib (Bot) 5 0.118876D+01 0.075096 0.172915 Vib (Bot) 6 0.814343D+00 -0.089193 -0.205374 Vib (Bot) 7 0.762672D+00 -0.117662 -0.270927 Vib (Bot) 8 0.624800D+00 -0.204259 -0.470324 Vib (Bot) 9 0.543836D+00 -0.264532 -0.609107 Vib (Bot) 10 0.460771D+00 -0.336515 -0.774854 Vib (Bot) 11 0.383730D+00 -0.415974 -0.957816 Vib (Bot) 12 0.309066D+00 -0.509949 -1.174201 Vib (Bot) 13 0.294477D+00 -0.530948 -1.222553 Vib (Bot) 14 0.272550D+00 -0.564553 -1.299932 Vib (V=0) 0.449585D+04 3.652812 8.410910 Vib (V=0) 1 0.833848D+01 0.921087 2.120881 Vib (V=0) 2 0.542009D+01 0.734007 1.690113 Vib (V=0) 3 0.296799D+01 0.472463 1.087886 Vib (V=0) 4 0.252114D+01 0.401597 0.924712 Vib (V=0) 5 0.178964D+01 0.252765 0.582012 Vib (V=0) 6 0.145559D+01 0.163039 0.375412 Vib (V=0) 7 0.141196D+01 0.149822 0.344978 Vib (V=0) 8 0.130023D+01 0.114022 0.262544 Vib (V=0) 9 0.123875D+01 0.092985 0.214106 Vib (V=0) 10 0.117993D+01 0.071858 0.165458 Vib (V=0) 11 0.113028D+01 0.053185 0.122463 Vib (V=0) 12 0.108781D+01 0.036553 0.084167 Vib (V=0) 13 0.108027D+01 0.033534 0.077214 Vib (V=0) 14 0.106946D+01 0.029164 0.067153 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122168D+09 8.086959 18.620911 Rotational 0.205200D+07 6.312178 14.534327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003481 -0.000007504 -0.000002428 2 6 0.000001090 0.000002215 0.000003116 3 7 -0.000001238 0.000000476 -0.000002079 4 6 -0.000003894 -0.000000777 0.000002610 5 6 0.000000356 0.000000773 -0.000003876 6 6 0.000003728 0.000000080 0.000004565 7 6 -0.000004693 0.000000234 0.000000740 8 6 0.000000482 -0.000000503 -0.000003891 9 6 0.000003368 0.000000115 0.000002057 10 1 -0.000000467 -0.000000395 0.000000031 11 1 -0.000000201 0.000000376 0.000000869 12 1 0.000000390 -0.000000170 -0.000000012 13 35 -0.000000334 0.000000011 -0.000000737 14 1 0.000000572 -0.000000220 0.000000489 15 1 0.000000164 -0.000000024 -0.000000983 16 8 -0.000001075 -0.000000731 -0.000001394 17 1 0.000001674 0.000001461 0.000001186 18 1 0.000002089 0.000001953 0.000000006 19 1 0.000001470 0.000002630 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007504 RMS 0.000002112 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004023 RMS 0.000001289 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 --- 0.00006 0.00257 0.00571 0.01303 0.01582 Eigenvalues --- 0.01685 0.01929 0.02192 0.02303 0.02388 Eigenvalues --- 0.02634 0.02889 0.02954 0.03891 0.05274 Eigenvalues --- 0.05746 0.10997 0.11308 0.11930 0.12120 Eigenvalues --- 0.12377 0.12725 0.13851 0.14312 0.14469 Eigenvalues --- 0.17436 0.18383 0.19058 0.20343 0.22324 Eigenvalues --- 0.22440 0.23209 0.27529 0.30583 0.33752 Eigenvalues --- 0.33756 0.34384 0.34513 0.35301 0.35765 Eigenvalues --- 0.36231 0.36417 0.38872 0.40723 0.41992 Eigenvalues --- 0.45576 0.46243 0.46978 0.50037 0.53837 Eigenvalues --- 0.80837 Angle between quadratic step and forces= 87.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074419 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86787 0.00000 0.00000 0.00001 0.00001 2.86788 R2 2.06147 -0.00000 0.00000 0.00001 0.00001 2.06148 R3 2.06150 0.00000 0.00000 -0.00002 -0.00002 2.06148 R4 2.06175 0.00000 0.00000 0.00000 0.00000 2.06176 R5 2.60397 -0.00000 0.00000 -0.00000 -0.00000 2.60397 R6 2.29768 0.00000 0.00000 -0.00000 -0.00000 2.29768 R7 2.66100 0.00000 0.00000 0.00000 0.00000 2.66101 R8 1.90435 0.00000 0.00000 0.00000 0.00000 1.90436 R9 2.64307 -0.00000 0.00000 -0.00001 -0.00001 2.64306 R10 2.64537 0.00000 0.00000 0.00001 0.00001 2.64538 R11 2.62159 0.00000 0.00000 0.00001 0.00001 2.62160 R12 2.03563 -0.00000 0.00000 -0.00000 -0.00000 2.03563 R13 2.61981 -0.00000 0.00000 -0.00001 -0.00001 2.61980 R14 3.62623 -0.00000 0.00000 -0.00000 -0.00000 3.62623 R15 2.62948 0.00000 0.00000 0.00001 0.00001 2.62949 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.61800 -0.00000 0.00000 -0.00001 -0.00001 2.61799 R18 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R19 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 A1 1.89290 0.00000 0.00000 0.00002 0.00002 1.89292 A2 1.89294 -0.00000 0.00000 -0.00002 -0.00002 1.89292 A3 1.99251 -0.00000 0.00000 -0.00001 -0.00001 1.99250 A4 1.87621 0.00000 0.00000 0.00002 0.00002 1.87623 A5 1.90298 0.00000 0.00000 -0.00002 -0.00002 1.90296 A6 1.90294 -0.00000 0.00000 0.00001 0.00001 1.90296 A7 2.00125 -0.00000 0.00000 -0.00001 -0.00001 2.00124 A8 2.12137 0.00000 0.00000 0.00000 0.00000 2.12138 A9 2.16056 0.00000 0.00000 0.00001 0.00001 2.16057 A10 2.25698 0.00000 0.00000 0.00001 0.00001 2.25699 A11 2.02328 -0.00000 0.00000 -0.00001 -0.00001 2.02327 A12 2.00293 -0.00000 0.00000 0.00000 0.00000 2.00293 A13 2.14753 0.00000 0.00000 0.00001 0.00001 2.14754 A14 2.04755 -0.00000 0.00000 -0.00001 -0.00001 2.04755 A15 2.08810 -0.00000 0.00000 0.00000 0.00000 2.08810 A16 2.06830 0.00000 0.00000 0.00000 0.00000 2.06830 A17 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A18 2.12093 -0.00000 0.00000 -0.00001 -0.00001 2.12093 A19 2.14104 -0.00000 0.00000 -0.00000 -0.00000 2.14103 A20 2.06672 -0.00000 0.00000 -0.00001 -0.00001 2.06671 A21 2.07543 0.00000 0.00000 0.00001 0.00001 2.07544 A22 2.06123 0.00000 0.00000 0.00000 0.00000 2.06123 A23 2.10967 0.00000 0.00000 0.00001 0.00001 2.10968 A24 2.11229 -0.00000 0.00000 -0.00001 -0.00001 2.11228 A25 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A26 2.08724 -0.00000 0.00000 -0.00001 -0.00001 2.08724 A27 2.08843 0.00000 0.00000 0.00001 0.00001 2.08844 A28 2.10020 0.00000 0.00000 -0.00000 -0.00000 2.10020 A29 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A30 2.09199 0.00000 0.00000 0.00001 0.00001 2.09200 D1 2.12737 -0.00000 0.00000 -0.00202 -0.00202 2.12535 D2 -1.01436 0.00000 0.00000 -0.00188 -0.00188 -1.01625 D3 -2.12321 0.00000 0.00000 -0.00199 -0.00199 -2.12520 D4 1.01824 0.00000 0.00000 -0.00186 -0.00186 1.01638 D5 0.00207 -0.00000 0.00000 -0.00199 -0.00199 0.00007 D6 -3.13967 -0.00000 0.00000 -0.00186 -0.00186 -3.14153 D7 3.14127 0.00000 0.00000 0.00031 0.00031 3.14158 D8 -0.00011 -0.00000 0.00000 0.00010 0.00010 -0.00000 D9 -0.00018 -0.00000 0.00000 0.00017 0.00017 -0.00001 D10 -3.14156 -0.00000 0.00000 -0.00004 -0.00004 -3.14159 D11 0.00035 -0.00000 0.00000 -0.00035 -0.00035 0.00001 D12 -3.14127 -0.00000 0.00000 -0.00031 -0.00031 -3.14158 D13 -3.14145 -0.00000 0.00000 -0.00014 -0.00014 -3.14159 D14 0.00011 -0.00000 0.00000 -0.00011 -0.00011 0.00000 D15 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D16 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00000 D17 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D18 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D19 -3.14156 -0.00000 0.00000 -0.00003 -0.00003 -3.14159 D20 0.00004 -0.00000 0.00000 -0.00004 -0.00004 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D23 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D26 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D27 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D32 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D33 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D34 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D35 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D36 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003489 0.001800 NO RMS Displacement 0.000744 0.001200 YES Predicted change in Energy=-1.286313D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5176 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,19) 1.091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.378 -DE/DX = 0.0 ! ! R6 R(2,16) 1.2159 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4081 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0077 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3986 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3999 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0772 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3863 -DE/DX = 0.0 ! ! R14 R(6,13) 1.9189 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3915 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0808 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3854 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0832 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,17) 108.4554 -DE/DX = 0.0 ! ! A2 A(2,1,18) 108.4575 -DE/DX = 0.0 ! ! A3 A(2,1,19) 114.1623 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.4987 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.0329 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.0306 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6631 -DE/DX = 0.0 ! ! A8 A(1,2,16) 121.5458 -DE/DX = 0.0 ! ! A9 A(3,2,16) 123.7911 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.3157 -DE/DX = 0.0 ! ! A11 A(2,3,15) 115.9251 -DE/DX = 0.0 ! ! A12 A(4,3,15) 114.7592 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.0445 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.3162 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.6392 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.5049 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.9746 -DE/DX = 0.0 ! ! A18 A(6,5,14) 121.5206 -DE/DX = 0.0 ! ! A19 A(5,6,7) 122.6723 -DE/DX = 0.0 ! ! A20 A(5,6,13) 118.4144 -DE/DX = 0.0 ! ! A21 A(7,6,13) 118.9133 -DE/DX = 0.0 ! ! A22 A(6,7,8) 118.0996 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.8753 -DE/DX = 0.0 ! ! A24 A(8,7,12) 121.0252 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.7514 -DE/DX = 0.0 ! ! A26 A(7,8,11) 119.5903 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.6582 -DE/DX = 0.0 ! ! A28 A(4,9,8) 120.3326 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.8051 -DE/DX = 0.0 ! ! A30 A(8,9,10) 119.8624 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 121.8893 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) -58.1187 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -121.6511 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) 58.3409 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 0.1184 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) -179.8896 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.9815 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) -0.0061 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) -0.0103 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) -179.9979 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0203 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -179.9816 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) -179.992 -DE/DX = 0.0 ! ! D14 D(15,3,4,9) 0.0062 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.9986 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) -0.0023 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.0005 -DE/DX = 0.0 ! ! D18 D(9,4,5,14) 179.9996 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) -179.9984 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.0024 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) -0.0002 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -179.9994 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0004 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 179.9999 -DE/DX = 0.0 ! ! D25 D(14,5,6,7) -179.9995 -DE/DX = 0.0 ! ! D26 D(14,5,6,13) 0.0008 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0001 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) -180.0 -DE/DX = 0.0 ! ! D29 D(13,6,7,8) -180.0002 -DE/DX = 0.0 ! ! D30 D(13,6,7,12) -0.0003 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.0002 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 180.0003 -DE/DX = 0.0 ! ! D33 D(12,7,8,9) -179.9997 -DE/DX = 0.0 ! ! D34 D(12,7,8,11) 0.0004 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) -0.0002 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) 179.999 -DE/DX = 0.0 ! ! D37 D(11,8,9,4) -180.0002 -DE/DX = 0.0 ! ! D38 D(11,8,9,10) -0.001 -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 0.206985D+01 0.526104D+01 0.175489D+02 x 0.158431D+01 0.402691D+01 0.134323D+02 y -0.126016D+00 -0.320302D+00 -0.106841D+01 z -0.132603D+01 -0.337044D+01 -0.112426D+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 0.131919D+03 0.195483D+02 0.217504D+02 aniso 0.892945D+02 0.132321D+02 0.147227D+02 xx 0.142781D+03 0.211580D+02 0.235415D+02 yx -0.355702D+01 -0.527096D+00 -0.586474D+00 yy 0.760602D+02 0.112710D+02 0.125406D+02 zx 0.225980D+01 0.334867D+00 0.372590D+00 zy 0.294673D+01 0.436660D+00 0.485850D+00 zz 0.176914D+03 0.262160D+02 0.291692D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00621440 -0.03406773 -0.00169922 6 2.21878499 0.05512611 -1.80894200 7 4.55185205 0.14861742 -0.65624354 6 6.97307499 0.24500200 -1.75593885 6 7.36956417 0.26089226 -4.36904769 6 9.83311961 0.35900946 -5.26010561 6 11.91109940 0.44169195 -3.66681076 6 11.48388864 0.42459336 -1.07232051 6 9.04820692 0.32757251 -0.11734309 1 8.74655919 0.31546326 1.91022433 1 13.07457253 0.48789279 0.21442528 1 13.80776876 0.51723266 -4.42093385 35 10.37143505 0.38057700 -8.84609110 1 5.78013588 0.19763574 -5.63929010 1 4.54024851 0.14831448 1.24807536 8 1.91846465 0.04284240 -4.08687387 1 -1.22946393 1.57855784 -0.39253741 1 -1.09202949 -1.74351705 -0.38716076 1 0.52335547 -0.00897694 1.99072356 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.206985D+01 0.526104D+01 0.175489D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.206985D+01 0.526104D+01 0.175489D+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 0.131919D+03 0.195483D+02 0.217504D+02 aniso 0.892945D+02 0.132321D+02 0.147227D+02 xx 0.164947D+03 0.244427D+02 0.271962D+02 yx 0.356000D+01 0.527537D+00 0.586965D+00 yy 0.759204D+02 0.112502D+02 0.125176D+02 zx -0.163580D+02 -0.242400D+01 -0.269707D+01 zy -0.654887D+00 -0.970443D-01 -0.107976D+00 zz 0.154888D+03 0.229521D+02 0.255376D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-311+G(2d,p)\C8H8Br1N1O1\BESSELMAN\ 24-Sep-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-311+G(2d,p) Freq\\C8H8ONBr meta-bromoacetanilide 1 Cs\\0,1\C,-0.0022 903909,0.0179484728,-0.0030386192\C,0.0213203678,0.0625233906,1.513736 7067\N,1.2805384799,0.0110922573,2.070963534\C,1.6573859652,0.03202466 74,3.4275817663\C,0.7336122034,0.1137817484,4.4745676176\C,1.209342853 1,0.1277139095,5.7776573739\C,2.5604014269,0.0639606825,6.0818464177\C ,3.4662002534,-0.0170203431,5.0286899959\C,3.0258262163,-0.033171715,3 .7152560956\H,3.7446390086,-0.0966350008,2.9053132799\H,4.5276019951,- 0.0679878329,5.2388024749\H,2.8990764525,0.076880504,7.1081723137\Br,- 0.0603235376,0.2399487095,7.2120900114\H,-0.3206784238,0.1642137623,4. 2593702315\H,2.0479283081,-0.0502742623,1.4206646113\O,-1.0033291856,0 .1378838336,2.1639469535\H,-0.6009959595,-0.8392826971,-0.314054695\H, -0.5021289644,0.91660446,-0.3672388193\H,0.9845156158,-0.0515297735,-0 .4631887691\\Version=ES64L-G16RevC.01\State=1-A\HF=-3013.9403434\RMSD= 3.905e-09\RMSF=2.112e-06\ZeroPoint=0.1442106\Thermal=0.1549014\ETot=-3 013.785442\HTot=-3013.7844978\GTot=-3013.8353789\Dipole=1.5843098,-0.1 260165,-1.3260336\DipoleDeriv=0.0717665,-0.0071138,-0.166406,-0.003473 8,0.0371486,-0.0016163,-0.0501874,-0.0085234,-0.3382471,1.8867099,-0.0 599092,1.0280659,-0.0897216,0.2105859,-0.021405,0.0498368,0.0318414,1. 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Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 1 hours 7 minutes 33.6 seconds. Elapsed time: 0 days 1 hours 7 minutes 46.6 seconds. File lengths (MBytes): RWF= 257 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 24 10:21:32 2024.