Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608887/Gau-6062.inp" -scrdir="/scratch/webmo-5066/608887/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6063. Copyright (c) 1988-2017, 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). 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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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 3-Mar-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; --------------------- 2,4,6-Tribromoaniline --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 Br 6 B6 1 A5 2 D4 0 H 5 B7 4 A6 3 D5 0 Br 4 B8 3 A7 2 D6 0 N 3 B9 2 A8 1 D7 0 H 10 B10 3 A9 2 D8 0 H 10 B11 3 A10 2 D9 0 Br 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.91 B7 1.09 B8 1.91 B9 1.52 B10 1.07 B11 1.07 B12 1.91 B13 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 -180. D7 180. D8 -180. D9 0. D10 -180. D11 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,13) 1.91 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,10) 1.52 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.91 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.91 estimate D2E/DX2 ! ! R13 R(10,11) 1.07 estimate D2E/DX2 ! ! R14 R(10,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(3,10,11) 120.0 estimate D2E/DX2 ! ! A20 A(3,10,12) 120.0 estimate D2E/DX2 ! ! A21 A(11,10,12) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,13) -180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,13) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,6,5) -180.0 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(13,2,3,4) -180.0 estimate D2E/DX2 ! ! D12 D(13,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,10,11) -180.0 estimate D2E/DX2 ! ! D18 D(2,3,10,12) 0.0 estimate D2E/DX2 ! ! D19 D(4,3,10,11) 0.0 estimate D2E/DX2 ! ! D20 D(4,3,10,12) -180.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D23 D(9,4,5,6) -180.0 estimate D2E/DX2 ! ! D24 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) -180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 -0.000000 1.424500 5 6 0 2.467306 -0.000000 0.000000 6 6 0 1.233653 -0.000000 -0.712250 7 35 0 1.233653 -0.000000 -2.622250 8 1 0 3.411274 -0.000000 -0.545000 9 35 0 4.121415 -0.000000 2.379500 10 7 0 1.233653 0.000000 3.656750 11 1 0 2.160300 0.000000 4.191750 12 1 0 0.307006 0.000000 4.191750 13 35 0 -1.654109 0.000000 2.379500 14 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 Br 2.897947 4.230613 4.759000 4.230613 2.897947 8 H 3.454536 3.939000 3.454536 2.184034 1.090000 9 Br 4.759000 4.230613 2.897947 1.910000 2.897947 10 N 3.859238 2.550459 1.520000 2.550459 3.859238 11 H 4.715683 3.510637 2.254263 2.784228 4.202978 12 H 4.202978 2.784228 2.254263 3.510637 4.715683 13 Br 2.897947 1.910000 2.897947 4.230613 4.759000 14 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 Br 1.910000 0.000000 8 H 2.184034 3.009485 0.000000 9 Br 4.230613 5.775523 3.009485 0.000000 10 N 4.369000 6.279000 4.732519 3.157615 0.000000 11 H 4.990781 6.876719 4.899157 2.670247 1.070000 12 H 4.990781 6.876719 5.663328 4.223028 1.070000 13 Br 4.230613 5.775523 5.849000 5.775523 3.157615 14 H 2.184034 3.009485 4.355242 5.849000 4.732519 11 12 13 14 11 H 0.000000 12 H 1.853294 0.000000 13 Br 4.223028 2.670247 0.000000 14 H 5.663328 4.899157 3.009485 0.000000 Stoichiometry C6H4Br3N Framework group C2V[C2(NCCBr),SGV(C4H4Br2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.233653 0.877092 2 6 0 0.000000 1.233653 -0.547408 3 6 0 0.000000 0.000000 -1.259658 4 6 0 -0.000000 -1.233653 -0.547408 5 6 0 -0.000000 -1.233653 0.877092 6 6 0 -0.000000 -0.000000 1.589342 7 35 0 -0.000000 -0.000000 3.499342 8 1 0 -0.000000 -2.177621 1.422092 9 35 0 0.000000 -2.887762 -1.502408 10 7 0 0.000000 0.000000 -2.779658 11 1 0 0.000000 -0.926647 -3.314658 12 1 0 0.000000 0.926647 -3.314658 13 35 0 0.000000 2.887762 -1.502408 14 1 0 0.000000 2.177621 1.422092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3608389 0.3299075 0.1723403 Standard basis: 6-31G(d) (6D, 7F) There are 88 symmetry adapted cartesian basis functions of A1 symmetry. There are 21 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 63 symmetry adapted cartesian basis functions of B2 symmetry. There are 88 symmetry adapted basis functions of A1 symmetry. There are 21 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 63 symmetry adapted basis functions of B2 symmetry. 203 basis functions, 461 primitive gaussians, 203 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1363.2967975743 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 203 RedAO= T EigKep= 4.58D-04 NBF= 88 21 31 63 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 88 21 31 63 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A2) (B1) Virtual (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -8000.88977125 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A2) (B1) Virtual (A1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A2) (B1) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.93186-482.93186-482.92025 -61.89323 -61.89322 Alpha occ. eigenvalues -- -61.88192 -56.41458 -56.41438 -56.41037 -56.41028 Alpha occ. eigenvalues -- -56.41009 -56.41008 -56.40336 -56.39913 -56.39900 Alpha occ. eigenvalues -- -14.36165 -10.27839 -10.26932 -10.26931 -10.26353 Alpha occ. eigenvalues -- -10.23028 -10.23027 -8.60412 -8.60411 -8.59327 Alpha occ. eigenvalues -- -6.55819 -6.55818 -6.54755 -6.54506 -6.54505 Alpha occ. eigenvalues -- -6.54494 -6.54494 -6.53424 -6.53414 -2.67384 Alpha occ. eigenvalues -- -2.67384 -2.67008 -2.67008 -2.66996 -2.66996 Alpha occ. eigenvalues -- -2.66319 -2.65951 -2.65951 -2.65950 -2.65950 Alpha occ. eigenvalues -- -2.65936 -2.65930 -2.64868 -2.64868 -0.90853 Alpha occ. eigenvalues -- -0.85694 -0.83319 -0.81425 -0.77423 -0.73342 Alpha occ. eigenvalues -- -0.71802 -0.61642 -0.59850 -0.52282 -0.52027 Alpha occ. eigenvalues -- -0.46459 -0.45649 -0.44399 -0.43474 -0.41478 Alpha occ. eigenvalues -- -0.38489 -0.37940 -0.34699 -0.34478 -0.31016 Alpha occ. eigenvalues -- -0.30360 -0.30071 -0.29349 -0.28246 -0.25305 Alpha occ. eigenvalues -- -0.21528 Alpha virt. eigenvalues -- -0.04073 -0.03828 -0.02056 0.01190 0.01552 Alpha virt. eigenvalues -- 0.05877 0.11495 0.12220 0.12978 0.16110 Alpha virt. eigenvalues -- 0.18933 0.22389 0.22819 0.23496 0.24434 Alpha virt. eigenvalues -- 0.27754 0.31298 0.31306 0.35875 0.39370 Alpha virt. eigenvalues -- 0.39994 0.43725 0.43783 0.44280 0.44366 Alpha virt. eigenvalues -- 0.44564 0.44912 0.44922 0.45939 0.45997 Alpha virt. eigenvalues -- 0.46826 0.47388 0.47411 0.49220 0.49401 Alpha virt. eigenvalues -- 0.49790 0.50720 0.51257 0.52844 0.52909 Alpha virt. eigenvalues -- 0.55351 0.56269 0.60536 0.63067 0.63954 Alpha virt. eigenvalues -- 0.64569 0.69203 0.71168 0.73449 0.73463 Alpha virt. eigenvalues -- 0.74537 0.75989 0.76414 0.77870 0.82114 Alpha virt. eigenvalues -- 0.83215 0.85805 0.86306 0.86732 0.87309 Alpha virt. eigenvalues -- 0.89456 0.90286 0.95915 1.01329 1.02888 Alpha virt. eigenvalues -- 1.10049 1.10560 1.14917 1.16857 1.21453 Alpha virt. eigenvalues -- 1.24919 1.29305 1.31013 1.35205 1.39220 Alpha virt. eigenvalues -- 1.44316 1.46858 1.46932 1.54137 1.54379 Alpha virt. eigenvalues -- 1.54886 1.55538 1.57930 1.63712 1.67172 Alpha virt. eigenvalues -- 1.71235 1.74905 1.77493 1.79260 1.89973 Alpha virt. eigenvalues -- 1.90022 1.93753 1.97290 1.99634 2.07412 Alpha virt. eigenvalues -- 2.09189 2.10625 2.15629 2.16616 2.23656 Alpha virt. eigenvalues -- 2.23797 2.29477 2.32976 2.35687 2.52353 Alpha virt. eigenvalues -- 2.55769 2.58577 2.64149 2.69786 2.70534 Alpha virt. eigenvalues -- 2.75727 2.85047 3.02888 3.22126 3.76024 Alpha virt. eigenvalues -- 4.01380 4.06059 4.08207 4.28508 4.31150 Alpha virt. eigenvalues -- 4.61294 8.59594 8.60372 8.60617 72.76848 Alpha virt. eigenvalues -- 73.09866 73.12778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075641 0.470608 -0.020748 -0.039724 -0.034170 0.480534 2 C 0.470608 4.947933 0.458788 -0.031367 -0.039724 -0.019391 3 C -0.020748 0.458788 4.670750 0.458788 -0.020748 -0.031335 4 C -0.039724 -0.031367 0.458788 4.947933 0.470608 -0.019391 5 C -0.034170 -0.039724 -0.020748 0.470608 5.075641 0.480534 6 C 0.480534 -0.019391 -0.031335 -0.019391 0.480534 4.831562 7 Br -0.051892 0.004291 0.000265 0.004291 -0.051892 0.261037 8 H 0.004591 0.000281 0.003864 -0.037279 0.356120 -0.036396 9 Br 0.000103 0.004440 -0.053474 0.263657 -0.057853 0.003984 10 N 0.004286 -0.061025 0.319056 -0.061025 0.004286 0.000001 11 H -0.000062 0.003239 -0.018171 -0.006262 0.000009 -0.000009 12 H 0.000009 -0.006262 -0.018171 0.003239 -0.000062 -0.000009 13 Br -0.057853 0.263657 -0.053474 0.004440 0.000103 0.003984 14 H 0.356120 -0.037279 0.003864 0.000281 0.004591 -0.036396 7 8 9 10 11 12 1 C -0.051892 0.004591 0.000103 0.004286 -0.000062 0.000009 2 C 0.004291 0.000281 0.004440 -0.061025 0.003239 -0.006262 3 C 0.000265 0.003864 -0.053474 0.319056 -0.018171 -0.018171 4 C 0.004291 -0.037279 0.263657 -0.061025 -0.006262 0.003239 5 C -0.051892 0.356120 -0.057853 0.004286 0.000009 -0.000062 6 C 0.261037 -0.036396 0.003984 0.000001 -0.000009 -0.000009 7 Br 34.943111 -0.001428 -0.000124 0.000001 0.000000 0.000000 8 H -0.001428 0.535568 -0.001428 -0.000055 -0.000001 0.000001 9 Br -0.000124 -0.001428 34.932594 -0.016504 0.020526 0.000513 10 N 0.000001 -0.000055 -0.016504 7.064913 0.300959 0.300959 11 H 0.000000 -0.000001 0.020526 0.300959 0.372055 -0.020159 12 H 0.000000 0.000001 0.000513 0.300959 -0.020159 0.372055 13 Br -0.000124 0.000005 -0.000117 -0.016504 0.000513 0.020526 14 H -0.001428 -0.000120 0.000005 -0.000055 0.000001 -0.000001 13 14 1 C -0.057853 0.356120 2 C 0.263657 -0.037279 3 C -0.053474 0.003864 4 C 0.004440 0.000281 5 C 0.000103 0.004591 6 C 0.003984 -0.036396 7 Br -0.000124 -0.001428 8 H 0.000005 -0.000120 9 Br -0.000117 0.000005 10 N -0.016504 -0.000055 11 H 0.000513 0.000001 12 H 0.020526 -0.000001 13 Br 34.932594 -0.001428 14 H -0.001428 0.535568 Mulliken charges: 1 1 C -0.187443 2 C 0.041809 3 C 0.300746 4 C 0.041809 5 C -0.187443 6 C 0.081290 7 Br -0.106108 8 H 0.176276 9 Br -0.096321 10 N -0.839293 11 H 0.347362 12 H 0.347362 13 Br -0.096321 14 H 0.176276 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011167 2 C 0.041809 3 C 0.300746 4 C 0.041809 5 C -0.011167 6 C 0.081290 7 Br -0.106108 9 Br -0.096321 10 N -0.144570 13 Br -0.096321 Electronic spatial extent (au): = 4974.8626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6231 Tot= 1.6231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.2502 YY= -90.6585 ZZ= -86.9481 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2979 YY= 1.2938 ZZ= 5.0042 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -26.2944 XYY= -0.0000 XXY= -0.0000 XXZ= 5.6395 XZZ= -0.0000 YZZ= -0.0000 YYZ= -3.2992 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.0728 YYYY= -2040.4622 ZZZZ= -2238.7394 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -384.8694 XXZZ= -448.5625 YYZZ= -712.7162 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.363296797574D+03 E-N=-2.178818852460D+04 KE= 7.950071555522D+03 Symmetry A1 KE= 4.216030366378D+03 Symmetry A2 KE= 4.221953055910D+02 Symmetry B1 KE= 7.189078962108D+02 Symmetry B2 KE= 2.592937987342D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.013371295 -0.000000000 0.009394702 2 6 0.022006305 -0.000000001 -0.022989140 3 6 -0.000000000 0.000000001 0.082414665 4 6 -0.022006305 0.000000000 -0.022989140 5 6 -0.013371295 0.000000000 0.009394702 6 6 -0.000000000 0.000000001 0.031226360 7 35 -0.000000000 0.000000000 0.003711905 8 1 -0.003768377 0.000000000 0.002912469 9 35 -0.002845983 0.000000000 -0.003077018 10 7 -0.000000000 -0.000000001 -0.035774501 11 1 -0.040971261 0.000000001 -0.027030228 12 1 0.040971261 -0.000000001 -0.027030228 13 35 0.002845983 -0.000000000 -0.003077018 14 1 0.003768377 -0.000000000 0.002912469 ------------------------------------------------------------------- Cartesian Forces: Max 0.082414665 RMS 0.019832376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089834957 RMS 0.016569430 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01292 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17771 0.17771 0.17771 0.23475 0.23492 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.30367 0.34813 0.34813 0.37230 0.37230 Eigenvalues --- 0.38679 0.38833 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 RFO step: Lambda=-4.47526303D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.05998504 RMS(Int)= 0.00320321 Iteration 2 RMS(Cart)= 0.00489812 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000275 ClnCor: largest displacement from symmetrization is 1.93D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02978 0.00000 -0.05625 -0.05625 2.63566 R2 2.69191 -0.02776 0.00000 -0.05288 -0.05288 2.63904 R3 2.05980 -0.00472 0.00000 -0.01050 -0.01050 2.04930 R4 2.69191 -0.01920 0.00000 -0.03582 -0.03583 2.65609 R5 3.60938 -0.00400 0.00000 -0.01573 -0.01573 3.59365 R6 2.69191 -0.01920 0.00000 -0.03582 -0.03583 2.65609 R7 2.87238 -0.08983 0.00000 -0.22535 -0.22535 2.64703 R8 2.69191 -0.02978 0.00000 -0.05625 -0.05625 2.63566 R9 3.60938 -0.00400 0.00000 -0.01573 -0.01573 3.59365 R10 2.69191 -0.02776 0.00000 -0.05288 -0.05288 2.63904 R11 2.05980 -0.00472 0.00000 -0.01050 -0.01050 2.04930 R12 3.60938 -0.00371 0.00000 -0.01458 -0.01458 3.59479 R13 2.02201 -0.04900 0.00000 -0.10268 -0.10268 1.91932 R14 2.02201 -0.04900 0.00000 -0.10268 -0.10268 1.91932 A1 2.09440 -0.00268 0.00000 -0.00932 -0.00932 2.08508 A2 2.09440 0.00068 0.00000 0.00186 0.00185 2.09625 A3 2.09440 0.00200 0.00000 0.00747 0.00746 2.10186 A4 2.09440 0.00492 0.00000 0.01563 0.01562 2.11002 A5 2.09440 -0.00470 0.00000 -0.01446 -0.01446 2.07994 A6 2.09440 -0.00022 0.00000 -0.00117 -0.00117 2.09323 A7 2.09440 -0.00878 0.00000 -0.02427 -0.02427 2.07012 A8 2.09440 0.00439 0.00000 0.01213 0.01214 2.10653 A9 2.09440 0.00439 0.00000 0.01213 0.01214 2.10653 A10 2.09440 0.00492 0.00000 0.01563 0.01562 2.11002 A11 2.09440 -0.00022 0.00000 -0.00117 -0.00117 2.09323 A12 2.09440 -0.00470 0.00000 -0.01446 -0.01446 2.07994 A13 2.09440 -0.00268 0.00000 -0.00932 -0.00932 2.08508 A14 2.09440 0.00068 0.00000 0.00186 0.00185 2.09625 A15 2.09440 0.00200 0.00000 0.00747 0.00746 2.10186 A16 2.09440 0.00432 0.00000 0.01166 0.01167 2.10607 A17 2.09440 -0.00216 0.00000 -0.00583 -0.00584 2.08856 A18 2.09440 -0.00216 0.00000 -0.00583 -0.00584 2.08856 A19 2.09440 -0.00197 0.00000 -0.00841 -0.00841 2.08598 A20 2.09440 -0.00197 0.00000 -0.00841 -0.00841 2.08598 A21 2.09440 0.00394 0.00000 0.01682 0.01682 2.11122 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.089835 0.000450 NO RMS Force 0.016569 0.000300 NO Maximum Displacement 0.251992 0.001800 NO RMS Displacement 0.064279 0.001200 NO Predicted change in Energy=-2.403502D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020179 0.000000 0.045020 2 6 0 0.025038 0.000000 1.439744 3 6 0 1.233653 0.000000 2.157237 4 6 0 2.442268 -0.000000 1.439744 5 6 0 2.447127 -0.000000 0.045020 6 6 0 1.233653 -0.000000 -0.646169 7 35 0 1.233653 -0.000000 -2.548452 8 1 0 3.387165 -0.000000 -0.495672 9 35 0 4.099502 -0.000000 2.372456 10 7 0 1.233653 0.000000 3.557986 11 1 0 2.117483 0.000000 4.058401 12 1 0 0.349824 0.000000 4.058401 13 35 0 -1.632196 0.000000 2.372456 14 1 0 -0.919859 0.000000 -0.495672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394733 0.000000 3 C 2.435976 1.405541 0.000000 4 C 2.794955 2.417230 1.405541 0.000000 5 C 2.426948 2.794955 2.435976 1.394733 0.000000 6 C 1.396518 2.410765 2.803406 2.410765 1.396518 7 Br 2.863322 4.167309 4.705689 4.167309 2.863322 8 H 3.410124 3.879399 3.416948 2.153756 1.084444 9 Br 4.696577 4.179858 2.873919 1.901677 2.854348 10 N 3.716645 2.438790 1.400749 2.438790 3.716645 11 H 4.528346 3.351968 2.096564 2.638722 4.026897 12 H 4.026897 2.638722 2.096564 3.351968 4.528346 13 Br 2.854348 1.901677 2.873919 4.179858 4.696577 14 H 1.084444 2.153756 3.416948 3.879399 3.410124 6 7 8 9 10 6 C 0.000000 7 Br 1.902283 0.000000 8 H 2.158764 2.975151 0.000000 9 Br 4.162354 5.694597 2.955263 0.000000 10 N 4.204155 6.106438 4.590180 3.101382 0.000000 11 H 4.786872 6.665709 4.727756 2.602079 1.015663 12 H 4.786872 6.665709 5.474032 4.111265 1.015663 13 Br 4.162354 5.694597 5.781016 5.731698 3.101382 14 H 2.158764 2.975151 4.307024 5.781016 4.590180 11 12 13 14 11 H 0.000000 12 H 1.767659 0.000000 13 Br 4.111265 2.602079 0.000000 14 H 5.474032 4.727756 2.955263 0.000000 Stoichiometry C6H4Br3N Framework group C2V[C2(NCCBr),SGV(C4H4Br2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.213474 0.848342 2 6 0 0.000000 1.208615 -0.546382 3 6 0 0.000000 -0.000000 -1.263875 4 6 0 -0.000000 -1.208615 -0.546382 5 6 0 -0.000000 -1.213474 0.848342 6 6 0 -0.000000 0.000000 1.539531 7 35 0 -0.000000 0.000000 3.441814 8 1 0 -0.000000 -2.153512 1.389034 9 35 0 -0.000000 -2.865849 -1.479094 10 7 0 0.000000 -0.000000 -2.664624 11 1 0 -0.000000 -0.883830 -3.165039 12 1 0 0.000000 0.883830 -3.165039 13 35 0 0.000000 2.865849 -1.479094 14 1 0 0.000000 2.153512 1.389034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3668419 0.3425041 0.1771278 Standard basis: 6-31G(d) (6D, 7F) There are 88 symmetry adapted cartesian basis functions of A1 symmetry. There are 21 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 63 symmetry adapted cartesian basis functions of B2 symmetry. There are 88 symmetry adapted basis functions of A1 symmetry. There are 21 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 63 symmetry adapted basis functions of B2 symmetry. 203 basis functions, 461 primitive gaussians, 203 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1383.8900090525 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 203 RedAO= T EigKep= 3.78D-04 NBF= 88 21 31 63 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 88 21 31 63 Initial guess from the checkpoint file: "/scratch/webmo-5066/608887/Gau-6063.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A2) (B1) Virtual (A1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A2) (B1) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -8000.91495850 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000259396 0.000000000 0.001016610 2 6 0.005551062 -0.000000000 -0.014591707 3 6 -0.000000000 0.000000001 0.045909694 4 6 -0.005551062 -0.000000000 -0.014591707 5 6 0.000259396 0.000000000 0.001016610 6 6 0.000000000 0.000000000 0.006625194 7 35 -0.000000000 -0.000000000 -0.002257887 8 1 -0.000691106 0.000000000 0.000526905 9 35 0.001946182 -0.000000000 0.001050357 10 7 -0.000000000 -0.000000000 -0.019755206 11 1 -0.007901677 0.000000000 -0.003263062 12 1 0.007901677 -0.000000000 -0.003263062 13 35 -0.001946182 0.000000000 0.001050357 14 1 0.000691106 -0.000000000 0.000526905 ------------------------------------------------------------------- Cartesian Forces: Max 0.045909694 RMS 0.008720646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026281329 RMS 0.004357480 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.52D-02 DEPred=-2.40D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.05D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01280 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15998 0.16000 0.16000 0.16039 Eigenvalues --- 0.17771 0.17771 0.17817 0.22883 0.23480 Eigenvalues --- 0.23592 0.25000 0.25000 0.25000 0.25012 Eigenvalues --- 0.29196 0.34813 0.34817 0.37230 0.37295 Eigenvalues --- 0.38571 0.38945 0.41711 0.41790 0.41790 Eigenvalues --- 0.47200 RFO step: Lambda=-2.03992492D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.21587. Iteration 1 RMS(Cart)= 0.01219328 RMS(Int)= 0.00013193 Iteration 2 RMS(Cart)= 0.00020019 RMS(Int)= 0.00004616 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004616 ClnCor: largest displacement from symmetrization is 3.81D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63566 -0.00372 -0.01214 0.00469 -0.00745 2.62821 R2 2.63904 -0.00402 -0.01142 0.00200 -0.00949 2.62955 R3 2.04930 -0.00086 -0.00227 0.00006 -0.00220 2.04710 R4 2.65609 0.00445 -0.00773 0.02358 0.01592 2.67201 R5 3.59365 0.00221 -0.00340 0.02099 0.01760 3.61124 R6 2.65609 0.00445 -0.00773 0.02358 0.01592 2.67201 R7 2.64703 -0.02628 -0.04865 -0.03572 -0.08437 2.56266 R8 2.63566 -0.00372 -0.01214 0.00469 -0.00745 2.62821 R9 3.59365 0.00221 -0.00340 0.02099 0.01760 3.61124 R10 2.63904 -0.00402 -0.01142 0.00200 -0.00949 2.62955 R11 2.04930 -0.00086 -0.00227 0.00006 -0.00220 2.04710 R12 3.59479 0.00226 -0.00315 0.02087 0.01772 3.61251 R13 1.91932 -0.00848 -0.02217 0.00167 -0.02049 1.89883 R14 1.91932 -0.00848 -0.02217 0.00167 -0.02049 1.89883 A1 2.08508 -0.00008 -0.00201 0.00116 -0.00093 2.08414 A2 2.09625 -0.00008 0.00040 -0.00031 0.00013 2.09638 A3 2.10186 0.00015 0.00161 -0.00085 0.00080 2.10266 A4 2.11002 0.00517 0.00337 0.02126 0.02471 2.13473 A5 2.07994 -0.00265 -0.00312 -0.00878 -0.01194 2.06800 A6 2.09323 -0.00251 -0.00025 -0.01248 -0.01277 2.08046 A7 2.07012 -0.01041 -0.00524 -0.03922 -0.04430 2.02582 A8 2.10653 0.00521 0.00262 0.01961 0.02215 2.12868 A9 2.10653 0.00521 0.00262 0.01961 0.02215 2.12868 A10 2.11002 0.00517 0.00337 0.02126 0.02471 2.13473 A11 2.09323 -0.00251 -0.00025 -0.01248 -0.01277 2.08046 A12 2.07994 -0.00265 -0.00312 -0.00878 -0.01194 2.06800 A13 2.08508 -0.00008 -0.00201 0.00116 -0.00093 2.08414 A14 2.09625 -0.00008 0.00040 -0.00031 0.00013 2.09638 A15 2.10186 0.00015 0.00161 -0.00085 0.00080 2.10266 A16 2.10607 0.00023 0.00252 -0.00563 -0.00326 2.10280 A17 2.08856 -0.00012 -0.00126 0.00281 0.00163 2.09019 A18 2.08856 -0.00012 -0.00126 0.00281 0.00163 2.09019 A19 2.08598 0.00067 -0.00182 0.00846 0.00665 2.09263 A20 2.08598 0.00067 -0.00182 0.00846 0.00665 2.09263 A21 2.11122 -0.00135 0.00363 -0.01692 -0.01329 2.09792 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.026281 0.000450 NO RMS Force 0.004357 0.000300 NO Maximum Displacement 0.060015 0.001800 NO RMS Displacement 0.012201 0.001200 NO Predicted change in Energy=-2.342762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025668 0.000000 0.049685 2 6 0 0.034077 0.000000 1.440449 3 6 0 1.233653 0.000000 2.188995 4 6 0 2.433230 -0.000000 1.440449 5 6 0 2.441639 -0.000000 0.049685 6 6 0 1.233653 -0.000000 -0.640991 7 35 0 1.233653 -0.000000 -2.552651 8 1 0 3.381975 -0.000000 -0.488143 9 35 0 4.107297 -0.000000 2.362064 10 7 0 1.233653 0.000000 3.545098 11 1 0 2.104736 0.000000 4.045970 12 1 0 0.362570 0.000000 4.045970 13 35 0 -1.639991 0.000000 2.362064 14 1 0 -0.914669 0.000000 -0.488143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390789 0.000000 3 C 2.456803 1.413968 0.000000 4 C 2.780392 2.399153 1.413968 0.000000 5 C 2.415971 2.780392 2.456803 1.390789 0.000000 6 C 1.391496 2.402368 2.829986 2.402368 1.391496 7 Br 2.869038 4.169391 4.741646 4.169391 2.869038 8 H 3.399126 3.863662 3.432543 2.149321 1.083278 9 Br 4.691140 4.176182 2.878851 1.910989 2.849827 10 N 3.698262 2.422505 1.356102 2.422505 3.698262 11 H 4.504756 3.328118 2.051132 2.626148 4.010462 12 H 4.010462 2.626148 2.051132 3.328118 4.504756 13 Br 2.849827 1.910989 2.878851 4.176182 4.691140 14 H 1.083278 2.149321 3.432543 3.863662 3.399126 6 7 8 9 10 6 C 0.000000 7 Br 1.911659 0.000000 8 H 2.153752 2.979510 0.000000 9 Br 4.156461 5.693175 2.941049 0.000000 10 N 4.186089 6.097748 4.569717 3.107636 0.000000 11 H 4.767221 6.655868 4.710575 2.616447 1.004818 12 H 4.767221 6.655868 5.447475 4.105913 1.004818 13 Br 4.156461 5.693175 5.774411 5.747288 3.107636 14 H 2.153752 2.979510 4.296644 5.774411 4.569717 11 12 13 14 11 H 0.000000 12 H 1.742165 0.000000 13 Br 4.105913 2.616447 0.000000 14 H 5.447475 4.710575 2.941049 0.000000 Stoichiometry C6H4Br3N Framework group C2V[C2(NCCBr),SGV(C4H4Br2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.207986 0.839149 2 6 0 0.000000 1.199576 -0.551615 3 6 0 0.000000 -0.000000 -1.300162 4 6 0 -0.000000 -1.199576 -0.551615 5 6 0 -0.000000 -1.207986 0.839149 6 6 0 -0.000000 0.000000 1.529824 7 35 0 -0.000000 0.000000 3.441484 8 1 0 -0.000000 -2.148322 1.376976 9 35 0 -0.000000 -2.873644 -1.473231 10 7 0 0.000000 -0.000000 -2.656264 11 1 0 0.000000 -0.871083 -3.157137 12 1 0 0.000000 0.871083 -3.157137 13 35 0 0.000000 2.873644 -1.473231 14 1 0 0.000000 2.148322 1.376976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3652169 0.3432446 0.1769450 Standard basis: 6-31G(d) (6D, 7F) There are 88 symmetry adapted cartesian basis functions of A1 symmetry. There are 21 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 63 symmetry adapted cartesian basis functions of B2 symmetry. There are 88 symmetry adapted basis functions of A1 symmetry. There are 21 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 63 symmetry adapted basis functions of B2 symmetry. 203 basis functions, 461 primitive gaussians, 203 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1383.4397467727 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 203 RedAO= T EigKep= 3.73D-04 NBF= 88 21 31 63 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 88 21 31 63 Initial guess from the checkpoint file: "/scratch/webmo-5066/608887/Gau-6063.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (B2) (B1) (A2) (B1) Virtual (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (A2) (B1) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -8000.91693338 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001446083 0.000000000 0.000663484 2 6 0.003163093 -0.000000000 -0.005211842 3 6 0.000000000 -0.000000000 -0.001225692 4 6 -0.003163093 -0.000000000 -0.005211842 5 6 0.001446083 -0.000000000 0.000663484 6 6 0.000000000 -0.000000000 -0.000032851 7 35 -0.000000000 0.000000000 0.000889038 8 1 0.000084088 0.000000000 0.000463399 9 35 0.000327800 0.000000000 0.001009829 10 7 0.000000000 0.000000000 0.003065522 11 1 0.001544910 -0.000000000 0.001727122 12 1 -0.001544910 0.000000000 0.001727122 13 35 -0.000327800 0.000000000 0.001009829 14 1 -0.000084088 0.000000000 0.000463399 ------------------------------------------------------------------- Cartesian Forces: Max 0.005211842 RMS 0.001577583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006519765 RMS 0.001227502 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.97D-03 DEPred=-2.34D-03 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 8.4853D-01 3.6448D-01 Trust test= 8.43D-01 RLast= 1.21D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01259 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15674 0.16000 0.16000 0.16018 Eigenvalues --- 0.17380 0.17771 0.17864 0.20916 0.23483 Eigenvalues --- 0.23673 0.25000 0.25000 0.25000 0.25098 Eigenvalues --- 0.34802 0.34813 0.34941 0.37230 0.38502 Eigenvalues --- 0.38521 0.41236 0.41790 0.41790 0.42479 Eigenvalues --- 0.52869 RFO step: Lambda=-2.56440780D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05343. Iteration 1 RMS(Cart)= 0.00525280 RMS(Int)= 0.00001017 Iteration 2 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 ClnCor: largest displacement from symmetrization is 2.90D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62821 -0.00155 0.00040 -0.00526 -0.00486 2.62335 R2 2.62955 0.00023 0.00051 -0.00137 -0.00086 2.62868 R3 2.04710 -0.00016 0.00012 -0.00084 -0.00072 2.04637 R4 2.67201 -0.00014 -0.00085 0.00023 -0.00062 2.67139 R5 3.61124 0.00077 -0.00094 0.00513 0.00419 3.61544 R6 2.67201 -0.00014 -0.00085 0.00023 -0.00062 2.67139 R7 2.56266 0.00652 0.00451 0.00730 0.01181 2.57447 R8 2.62821 -0.00155 0.00040 -0.00526 -0.00486 2.62335 R9 3.61124 0.00077 -0.00094 0.00513 0.00419 3.61544 R10 2.62955 0.00023 0.00051 -0.00137 -0.00086 2.62868 R11 2.04710 -0.00016 0.00012 -0.00084 -0.00072 2.04637 R12 3.61251 -0.00089 -0.00095 -0.00348 -0.00443 3.60808 R13 1.89883 0.00220 0.00110 0.00147 0.00256 1.90139 R14 1.89883 0.00220 0.00110 0.00147 0.00256 1.90139 A1 2.08414 -0.00082 0.00005 -0.00353 -0.00348 2.08067 A2 2.09638 -0.00004 -0.00001 -0.00098 -0.00099 2.09539 A3 2.10266 0.00086 -0.00004 0.00451 0.00447 2.10713 A4 2.13473 0.00217 -0.00132 0.01062 0.00930 2.14403 A5 2.06800 0.00023 0.00064 -0.00058 0.00005 2.06805 A6 2.08046 -0.00240 0.00068 -0.01003 -0.00935 2.07111 A7 2.02582 -0.00267 0.00237 -0.01440 -0.01203 2.01379 A8 2.12868 0.00133 -0.00118 0.00720 0.00601 2.13470 A9 2.12868 0.00133 -0.00118 0.00720 0.00601 2.13470 A10 2.13473 0.00217 -0.00132 0.01062 0.00930 2.14403 A11 2.08046 -0.00240 0.00068 -0.01003 -0.00935 2.07111 A12 2.06800 0.00023 0.00064 -0.00058 0.00005 2.06805 A13 2.08414 -0.00082 0.00005 -0.00353 -0.00348 2.08067 A14 2.09638 -0.00004 -0.00001 -0.00098 -0.00099 2.09539 A15 2.10266 0.00086 -0.00004 0.00451 0.00447 2.10713 A16 2.10280 -0.00003 0.00017 0.00022 0.00039 2.10320 A17 2.09019 0.00001 -0.00009 -0.00011 -0.00020 2.08999 A18 2.09019 0.00001 -0.00009 -0.00011 -0.00020 2.08999 A19 2.09263 0.00046 -0.00036 0.00300 0.00264 2.09527 A20 2.09263 0.00046 -0.00036 0.00300 0.00264 2.09527 A21 2.09792 -0.00092 0.00071 -0.00599 -0.00528 2.09264 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D2 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D3 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D11 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D12 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006520 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.018098 0.001800 NO RMS Displacement 0.005253 0.001200 NO Predicted change in Energy=-1.335528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025929 0.000000 0.045617 2 6 0 0.038880 0.000000 1.433773 3 6 0 1.233653 0.000000 2.189344 4 6 0 2.428427 -0.000000 1.433773 5 6 0 2.441378 -0.000000 0.045617 6 6 0 1.233653 -0.000000 -0.644596 7 35 0 1.233653 -0.000000 -2.553911 8 1 0 3.383670 -0.000000 -0.487999 9 35 0 4.101350 -0.000000 2.362045 10 7 0 1.233653 0.000000 3.551697 11 1 0 2.104583 0.000000 4.055547 12 1 0 0.362723 0.000000 4.055547 13 35 0 -1.634044 0.000000 2.362045 14 1 0 -0.916363 0.000000 -0.487999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388216 0.000000 3 C 2.460522 1.413638 0.000000 4 C 2.774703 2.389547 1.413638 0.000000 5 C 2.415449 2.774703 2.460522 1.388216 0.000000 6 C 1.391040 2.397311 2.833940 2.397311 1.391040 7 Br 2.866381 4.162824 4.743255 4.162824 2.866381 8 H 3.399878 3.857567 3.433764 2.146088 1.082894 9 Br 4.687740 4.167176 2.872893 1.913208 2.849798 10 N 3.708260 2.431684 1.362352 2.431684 3.708260 11 H 4.516674 3.337789 2.059425 2.641699 4.024049 12 H 4.024049 2.641699 2.059425 3.337789 4.516674 13 Br 2.849798 1.913208 2.872893 4.167176 4.687740 14 H 1.082894 2.146088 3.433764 3.857567 3.399878 6 7 8 9 10 6 C 0.000000 7 Br 1.909315 0.000000 8 H 2.155712 2.981705 0.000000 9 Br 4.154946 5.691249 2.939016 0.000000 10 N 4.196292 6.105608 4.576211 3.104667 0.000000 11 H 4.780153 6.666593 4.720156 2.618211 1.006173 12 H 4.780153 6.666593 5.456183 4.104301 1.006173 13 Br 4.154946 5.691249 5.770633 5.735394 3.104667 14 H 2.155712 2.981705 4.300033 5.770633 4.576211 11 12 13 14 11 H 0.000000 12 H 1.741860 0.000000 13 Br 4.104301 2.618211 0.000000 14 H 5.456183 4.720156 2.939016 0.000000 Stoichiometry C6H4Br3N Framework group C2V[C2(NCCBr),SGV(C4H4Br2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.207724 0.842373 2 6 0 0.000000 1.194774 -0.545783 3 6 0 0.000000 0.000000 -1.301355 4 6 0 -0.000000 -1.194774 -0.545783 5 6 0 -0.000000 -1.207724 0.842373 6 6 0 -0.000000 -0.000000 1.532585 7 35 0 -0.000000 -0.000000 3.441901 8 1 0 -0.000000 -2.150016 1.375988 9 35 0 -0.000000 -2.867697 -1.474056 10 7 0 0.000000 0.000000 -2.663707 11 1 0 0.000000 -0.870930 -3.167558 12 1 0 0.000000 0.870930 -3.167558 13 35 0 0.000000 2.867697 -1.474056 14 1 0 0.000000 2.150016 1.375988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3667184 0.3429170 0.1772093 Standard basis: 6-31G(d) (6D, 7F) There are 88 symmetry adapted cartesian basis functions of A1 symmetry. There are 21 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 63 symmetry adapted cartesian basis functions of B2 symmetry. There are 88 symmetry adapted basis functions of A1 symmetry. There are 21 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 63 symmetry adapted basis functions of B2 symmetry. 203 basis functions, 461 primitive gaussians, 203 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1384.0922243288 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 203 RedAO= T EigKep= 3.70D-04 NBF= 88 21 31 63 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 88 21 31 63 Initial guess from the checkpoint file: "/scratch/webmo-5066/608887/Gau-6063.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (B1) (A2) (B1) Virtual (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B1) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) 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) = -8000.91707325 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000842150 0.000000000 -0.000156866 2 6 0.000976235 -0.000000000 -0.000141017 3 6 0.000000000 0.000000000 0.000809263 4 6 -0.000976235 0.000000000 -0.000141017 5 6 0.000842150 -0.000000000 -0.000156866 6 6 -0.000000000 -0.000000000 -0.000876022 7 35 0.000000000 -0.000000000 -0.000012001 8 1 0.000077391 -0.000000000 0.000099142 9 35 0.000653516 -0.000000000 0.000488724 10 7 0.000000000 -0.000000000 -0.001203631 11 1 0.000790958 -0.000000000 0.000351213 12 1 -0.000790958 0.000000000 0.000351213 13 35 -0.000653516 0.000000000 0.000488724 14 1 -0.000077391 0.000000000 0.000099142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001203631 RMS 0.000466653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908006 RMS 0.000304291 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.40D-04 DEPred=-1.34D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 8.4853D-01 9.1537D-02 Trust test= 1.05D+00 RLast= 3.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01253 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.13704 0.16000 0.16000 0.16025 Eigenvalues --- 0.16466 0.17771 0.17866 0.21159 0.23489 Eigenvalues --- 0.23664 0.25000 0.25000 0.25000 0.25045 Eigenvalues --- 0.34809 0.34813 0.36639 0.37230 0.38480 Eigenvalues --- 0.38772 0.41259 0.41790 0.41790 0.47574 Eigenvalues --- 0.50732 RFO step: Lambda=-2.06105627D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.04887. Iteration 1 RMS(Cart)= 0.00149045 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 1.70D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62335 0.00050 -0.00024 0.00082 0.00058 2.62393 R2 2.62868 0.00091 -0.00004 0.00210 0.00206 2.63074 R3 2.04637 0.00002 -0.00004 -0.00002 -0.00006 2.04631 R4 2.67139 -0.00008 -0.00003 -0.00044 -0.00047 2.67092 R5 3.61544 0.00081 0.00020 0.00494 0.00515 3.62058 R6 2.67139 -0.00008 -0.00003 -0.00044 -0.00047 2.67092 R7 2.57447 -0.00050 0.00058 -0.00252 -0.00194 2.57253 R8 2.62335 0.00050 -0.00024 0.00082 0.00058 2.62393 R9 3.61544 0.00081 0.00020 0.00494 0.00515 3.62058 R10 2.62868 0.00091 -0.00004 0.00210 0.00206 2.63074 R11 2.04637 0.00002 -0.00004 -0.00002 -0.00006 2.04631 R12 3.60808 0.00001 -0.00022 -0.00010 -0.00032 3.60776 R13 1.90139 0.00086 0.00013 0.00203 0.00215 1.90354 R14 1.90139 0.00086 0.00013 0.00203 0.00215 1.90354 A1 2.08067 -0.00016 -0.00017 -0.00071 -0.00088 2.07979 A2 2.09539 -0.00005 -0.00005 -0.00060 -0.00065 2.09474 A3 2.10713 0.00021 0.00022 0.00131 0.00152 2.10865 A4 2.14403 0.00028 0.00045 0.00150 0.00196 2.14599 A5 2.06805 0.00006 0.00000 0.00024 0.00024 2.06829 A6 2.07111 -0.00034 -0.00046 -0.00174 -0.00220 2.06891 A7 2.01379 -0.00001 -0.00059 -0.00105 -0.00163 2.01216 A8 2.13470 0.00000 0.00029 0.00052 0.00082 2.13551 A9 2.13470 0.00000 0.00029 0.00052 0.00082 2.13551 A10 2.14403 0.00028 0.00045 0.00150 0.00196 2.14599 A11 2.07111 -0.00034 -0.00046 -0.00174 -0.00220 2.06891 A12 2.06805 0.00006 0.00000 0.00024 0.00024 2.06829 A13 2.08067 -0.00016 -0.00017 -0.00071 -0.00088 2.07979 A14 2.09539 -0.00005 -0.00005 -0.00060 -0.00065 2.09474 A15 2.10713 0.00021 0.00022 0.00131 0.00152 2.10865 A16 2.10320 -0.00023 0.00002 -0.00055 -0.00053 2.10266 A17 2.08999 0.00011 -0.00001 0.00028 0.00027 2.09026 A18 2.08999 0.00011 -0.00001 0.00028 0.00027 2.09026 A19 2.09527 -0.00006 0.00013 -0.00030 -0.00017 2.09510 A20 2.09527 -0.00006 0.00013 -0.00030 -0.00017 2.09510 A21 2.09264 0.00012 -0.00026 0.00060 0.00034 2.09298 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D18 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.005719 0.001800 NO RMS Displacement 0.001491 0.001200 NO Predicted change in Energy=-1.059856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025168 0.000000 0.044717 2 6 0 0.039707 0.000000 1.433165 3 6 0 1.233653 0.000000 2.189580 4 6 0 2.427599 -0.000000 1.433165 5 6 0 2.442139 -0.000000 0.044717 6 6 0 1.233653 -0.000000 -0.646356 7 35 0 1.233653 -0.000000 -2.555503 8 1 0 3.385358 -0.000000 -0.487195 9 35 0 4.101618 -0.000000 2.365072 10 7 0 1.233653 0.000000 3.550905 11 1 0 2.105655 0.000000 4.055176 12 1 0 0.361652 0.000000 4.055176 13 35 0 -1.634312 0.000000 2.365072 14 1 0 -0.918051 0.000000 -0.487195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388524 0.000000 3 C 2.461884 1.413390 0.000000 4 C 2.774791 2.387892 1.413390 0.000000 5 C 2.416971 2.774791 2.461884 1.388524 0.000000 6 C 1.392128 2.397899 2.835937 2.397899 1.392128 7 Br 2.867330 4.163530 4.745083 4.163530 2.867330 8 H 3.402030 3.857611 3.434378 2.145946 1.082863 9 Br 4.690575 4.167442 2.873329 1.915930 2.852703 10 N 3.708610 2.431117 1.361325 2.431117 3.708610 11 H 4.517987 3.338125 2.059329 2.641702 4.024550 12 H 4.024550 2.641702 2.059329 3.338125 4.517987 13 Br 2.852703 1.915930 2.873329 4.167442 4.690575 14 H 1.082863 2.145946 3.434378 3.857611 3.402030 6 7 8 9 10 6 C 0.000000 7 Br 1.909146 0.000000 8 H 2.157583 2.984582 0.000000 9 Br 4.158596 5.695373 2.940825 0.000000 10 N 4.197262 6.106408 4.575596 3.103454 0.000000 11 H 4.781715 6.667943 4.719192 2.615401 1.007311 12 H 4.781715 6.667943 5.456733 4.104120 1.007311 13 Br 4.158596 5.695373 5.773431 5.735930 3.103454 14 H 2.157583 2.984582 4.303409 5.773431 4.575596 11 12 13 14 11 H 0.000000 12 H 1.744003 0.000000 13 Br 4.104120 2.615401 0.000000 14 H 5.456733 4.719192 2.940825 0.000000 Stoichiometry C6H4Br3N Framework group C2V[C2(NCCBr),SGV(C4H4Br2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.208485 0.844090 2 6 0 -0.000000 1.193946 -0.544358 3 6 0 0.000000 -0.000000 -1.300773 4 6 0 -0.000000 -1.193946 -0.544358 5 6 0 -0.000000 -1.208485 0.844090 6 6 0 -0.000000 0.000000 1.535163 7 35 0 -0.000000 0.000000 3.444310 8 1 0 0.000000 -2.151704 1.376002 9 35 0 0.000000 -2.867965 -1.476265 10 7 0 0.000000 -0.000000 -2.662098 11 1 0 0.000000 -0.872002 -3.166369 12 1 0 0.000000 0.872002 -3.166369 13 35 0 0.000000 2.867965 -1.476265 14 1 0 0.000000 2.151704 1.376002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3666499 0.3423797 0.1770497 Standard basis: 6-31G(d) (6D, 7F) There are 88 symmetry adapted cartesian basis functions of A1 symmetry. There are 21 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 63 symmetry adapted cartesian basis functions of B2 symmetry. There are 88 symmetry adapted basis functions of A1 symmetry. There are 21 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 63 symmetry adapted basis functions of B2 symmetry. 203 basis functions, 461 primitive gaussians, 203 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1383.5253915048 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 203 RedAO= T EigKep= 3.71D-04 NBF= 88 21 31 63 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 88 21 31 63 Initial guess from the checkpoint file: "/scratch/webmo-5066/608887/Gau-6063.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (B1) (A2) (B1) Virtual (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B1) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) 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) = -8000.91708293 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000001467 0.000000000 0.000022606 2 6 -0.000012300 0.000000000 0.000035946 3 6 -0.000000000 -0.000000000 -0.000136939 4 6 0.000012300 0.000000000 0.000035946 5 6 -0.000001467 0.000000000 0.000022606 6 6 -0.000000000 -0.000000000 -0.000085678 7 35 -0.000000000 0.000000000 0.000015731 8 1 -0.000002400 -0.000000000 -0.000027558 9 35 0.000041786 -0.000000000 -0.000059919 10 7 0.000000000 0.000000000 0.000517526 11 1 -0.000110817 0.000000000 -0.000126395 12 1 0.000110817 -0.000000000 -0.000126395 13 35 -0.000041786 0.000000000 -0.000059919 14 1 0.000002400 -0.000000000 -0.000027558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517526 RMS 0.000093453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264736 RMS 0.000062825 Search for a local minimum. Step number 5 out of a maximum of 73 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= -9.68D-06 DEPred=-1.06D-05 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 8.4853D-01 3.0703D-02 Trust test= 9.13D-01 RLast= 1.02D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.01252 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.13527 0.15941 0.16000 0.16000 Eigenvalues --- 0.16184 0.17771 0.17859 0.21286 0.23491 Eigenvalues --- 0.23680 0.25000 0.25000 0.25000 0.25953 Eigenvalues --- 0.34813 0.34819 0.37017 0.37230 0.38478 Eigenvalues --- 0.41130 0.41561 0.41790 0.41790 0.48399 Eigenvalues --- 0.49300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.37289967D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96151 0.03849 Iteration 1 RMS(Cart)= 0.00041122 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.03D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62393 0.00004 -0.00002 0.00015 0.00012 2.62405 R2 2.63074 -0.00002 -0.00008 0.00007 -0.00001 2.63073 R3 2.04631 0.00001 0.00000 0.00003 0.00003 2.04635 R4 2.67092 0.00011 0.00002 0.00022 0.00024 2.67116 R5 3.62058 0.00001 -0.00020 0.00032 0.00012 3.62071 R6 2.67092 0.00011 0.00002 0.00022 0.00024 2.67116 R7 2.57253 0.00026 0.00007 0.00059 0.00067 2.57320 R8 2.62393 0.00004 -0.00002 0.00015 0.00012 2.62405 R9 3.62058 0.00001 -0.00020 0.00032 0.00012 3.62071 R10 2.63074 -0.00002 -0.00008 0.00007 -0.00001 2.63073 R11 2.04631 0.00001 0.00000 0.00003 0.00003 2.04635 R12 3.60776 -0.00002 0.00001 -0.00009 -0.00008 3.60769 R13 1.90354 -0.00016 -0.00008 -0.00029 -0.00037 1.90317 R14 1.90354 -0.00016 -0.00008 -0.00029 -0.00037 1.90317 A1 2.07979 0.00004 0.00003 0.00012 0.00015 2.07994 A2 2.09474 0.00000 0.00002 0.00004 0.00006 2.09481 A3 2.10865 -0.00005 -0.00006 -0.00016 -0.00022 2.10844 A4 2.14599 0.00001 -0.00008 0.00011 0.00004 2.14602 A5 2.06829 -0.00014 -0.00001 -0.00050 -0.00051 2.06778 A6 2.06891 0.00013 0.00008 0.00038 0.00047 2.06938 A7 2.01216 -0.00008 0.00006 -0.00027 -0.00021 2.01195 A8 2.13551 0.00004 -0.00003 0.00014 0.00011 2.13562 A9 2.13551 0.00004 -0.00003 0.00014 0.00011 2.13562 A10 2.14599 0.00001 -0.00008 0.00011 0.00004 2.14602 A11 2.06891 0.00013 0.00008 0.00038 0.00047 2.06938 A12 2.06829 -0.00014 -0.00001 -0.00050 -0.00051 2.06778 A13 2.07979 0.00004 0.00003 0.00012 0.00015 2.07994 A14 2.09474 0.00000 0.00002 0.00004 0.00006 2.09481 A15 2.10865 -0.00005 -0.00006 -0.00016 -0.00022 2.10844 A16 2.10266 -0.00003 0.00002 -0.00019 -0.00017 2.10249 A17 2.09026 0.00002 -0.00001 0.00010 0.00009 2.09035 A18 2.09026 0.00002 -0.00001 0.00010 0.00009 2.09035 A19 2.09510 -0.00003 0.00001 -0.00023 -0.00023 2.09488 A20 2.09510 -0.00003 0.00001 -0.00023 -0.00023 2.09488 A21 2.09298 0.00007 -0.00001 0.00046 0.00045 2.09343 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D14 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D18 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D22 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.001562 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-3.686456D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3921 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4134 -DE/DX = 0.0001 ! ! R5 R(2,13) 1.9159 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4134 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.3613 -DE/DX = 0.0003 ! ! R8 R(4,5) 1.3885 -DE/DX = 0.0 ! ! R9 R(4,9) 1.9159 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3921 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.9091 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0073 -DE/DX = -0.0002 ! ! R14 R(10,12) 1.0073 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 119.1632 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.02 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.8168 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.9559 -DE/DX = 0.0 ! ! A5 A(1,2,13) 118.5042 -DE/DX = -0.0001 ! ! A6 A(3,2,13) 118.5399 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 115.2881 -DE/DX = -0.0001 ! ! A8 A(2,3,10) 122.356 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.356 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.9559 -DE/DX = 0.0 ! ! A11 A(3,4,9) 118.5399 -DE/DX = 0.0001 ! ! A12 A(5,4,9) 118.5042 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 119.1632 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.02 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.8168 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4737 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.7631 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.7631 -DE/DX = 0.0 ! ! A19 A(3,10,11) 120.0404 -DE/DX = 0.0 ! ! A20 A(3,10,12) 120.0404 -DE/DX = 0.0 ! ! A21 A(11,10,12) 119.9191 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 180.0 -DE/DX = 0.0 ! ! D18 D(2,3,10,12) 0.0 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 0.0 -DE/DX = 0.0 ! ! D20 D(4,3,10,12) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025168 0.000000 0.044717 2 6 0 0.039707 0.000000 1.433165 3 6 0 1.233653 0.000000 2.189580 4 6 0 2.427599 -0.000000 1.433165 5 6 0 2.442139 -0.000000 0.044717 6 6 0 1.233653 -0.000000 -0.646356 7 35 0 1.233653 -0.000000 -2.555503 8 1 0 3.385358 -0.000000 -0.487195 9 35 0 4.101618 -0.000000 2.365072 10 7 0 1.233653 0.000000 3.550905 11 1 0 2.105655 0.000000 4.055176 12 1 0 0.361652 0.000000 4.055176 13 35 0 -1.634312 0.000000 2.365072 14 1 0 -0.918051 0.000000 -0.487195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388524 0.000000 3 C 2.461884 1.413390 0.000000 4 C 2.774791 2.387892 1.413390 0.000000 5 C 2.416971 2.774791 2.461884 1.388524 0.000000 6 C 1.392128 2.397899 2.835937 2.397899 1.392128 7 Br 2.867330 4.163530 4.745083 4.163530 2.867330 8 H 3.402030 3.857611 3.434378 2.145946 1.082863 9 Br 4.690575 4.167442 2.873329 1.915930 2.852703 10 N 3.708610 2.431117 1.361325 2.431117 3.708610 11 H 4.517987 3.338125 2.059329 2.641702 4.024550 12 H 4.024550 2.641702 2.059329 3.338125 4.517987 13 Br 2.852703 1.915930 2.873329 4.167442 4.690575 14 H 1.082863 2.145946 3.434378 3.857611 3.402030 6 7 8 9 10 6 C 0.000000 7 Br 1.909146 0.000000 8 H 2.157583 2.984582 0.000000 9 Br 4.158596 5.695373 2.940825 0.000000 10 N 4.197262 6.106408 4.575596 3.103454 0.000000 11 H 4.781715 6.667943 4.719192 2.615401 1.007311 12 H 4.781715 6.667943 5.456733 4.104120 1.007311 13 Br 4.158596 5.695373 5.773431 5.735930 3.103454 14 H 2.157583 2.984582 4.303409 5.773431 4.575596 11 12 13 14 11 H 0.000000 12 H 1.744003 0.000000 13 Br 4.104120 2.615401 0.000000 14 H 5.456733 4.719192 2.940825 0.000000 Stoichiometry C6H4Br3N Framework group C2V[C2(NCCBr),SGV(C4H4Br2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.208485 0.844090 2 6 0 0.000000 1.193946 -0.544358 3 6 0 0.000000 0.000000 -1.300773 4 6 0 -0.000000 -1.193946 -0.544358 5 6 0 -0.000000 -1.208485 0.844090 6 6 0 -0.000000 -0.000000 1.535163 7 35 0 -0.000000 -0.000000 3.444310 8 1 0 -0.000000 -2.151704 1.376002 9 35 0 -0.000000 -2.867965 -1.476265 10 7 0 0.000000 0.000000 -2.662098 11 1 0 0.000000 -0.872002 -3.166369 12 1 0 0.000000 0.872002 -3.166369 13 35 0 0.000000 2.867965 -1.476265 14 1 0 0.000000 2.151704 1.376002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3666499 0.3423797 0.1770497 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (B1) (A2) (B1) Virtual (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B1) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.92826-482.92826-482.91469 -61.88967 -61.88966 Alpha occ. eigenvalues -- -61.87637 -56.41092 -56.41076 -56.40689 -56.40679 Alpha occ. eigenvalues -- -56.40654 -56.40654 -56.39779 -56.39361 -56.39346 Alpha occ. eigenvalues -- -14.36421 -10.26950 -10.25913 -10.25912 -10.25123 Alpha occ. eigenvalues -- -10.21974 -10.21974 -8.60060 -8.60060 -8.58775 Alpha occ. eigenvalues -- -6.55441 -6.55440 -6.54191 -6.54177 -6.54177 Alpha occ. eigenvalues -- -6.54149 -6.54149 -6.52875 -6.52870 -2.67011 Alpha occ. eigenvalues -- -2.67011 -2.66654 -2.66654 -2.66629 -2.66629 Alpha occ. eigenvalues -- -2.65758 -2.65624 -2.65624 -2.65623 -2.65623 Alpha occ. eigenvalues -- -2.65377 -2.65376 -2.64325 -2.64325 -0.95426 Alpha occ. eigenvalues -- -0.88293 -0.83421 -0.81730 -0.77326 -0.73599 Alpha occ. eigenvalues -- -0.72361 -0.62388 -0.60833 -0.55087 -0.55033 Alpha occ. eigenvalues -- -0.47365 -0.47006 -0.44669 -0.43563 -0.42887 Alpha occ. eigenvalues -- -0.38290 -0.37226 -0.35762 -0.34426 -0.31248 Alpha occ. eigenvalues -- -0.30909 -0.30274 -0.28995 -0.28492 -0.25392 Alpha occ. eigenvalues -- -0.21353 Alpha virt. eigenvalues -- -0.03657 -0.02910 -0.00840 0.01741 0.02293 Alpha virt. eigenvalues -- 0.08084 0.12649 0.13260 0.13879 0.16893 Alpha virt. eigenvalues -- 0.21258 0.23398 0.24526 0.26354 0.27645 Alpha virt. eigenvalues -- 0.28363 0.31778 0.33086 0.36284 0.40041 Alpha virt. eigenvalues -- 0.40468 0.43986 0.44045 0.44193 0.44400 Alpha virt. eigenvalues -- 0.44843 0.45037 0.45104 0.46101 0.46324 Alpha virt. eigenvalues -- 0.46893 0.48641 0.48737 0.49191 0.50023 Alpha virt. eigenvalues -- 0.50497 0.51741 0.52197 0.52403 0.54488 Alpha virt. eigenvalues -- 0.56330 0.58150 0.62731 0.63555 0.63671 Alpha virt. eigenvalues -- 0.64989 0.69301 0.71728 0.73125 0.74394 Alpha virt. eigenvalues -- 0.75309 0.76682 0.76926 0.77917 0.82721 Alpha virt. eigenvalues -- 0.85036 0.86206 0.86816 0.87809 0.89095 Alpha virt. eigenvalues -- 0.91024 0.91320 0.97377 1.03464 1.04669 Alpha virt. eigenvalues -- 1.10765 1.11622 1.15402 1.19890 1.21179 Alpha virt. eigenvalues -- 1.26202 1.31772 1.33041 1.34330 1.40795 Alpha virt. eigenvalues -- 1.44344 1.47080 1.50903 1.54704 1.55013 Alpha virt. eigenvalues -- 1.55675 1.57419 1.60217 1.64313 1.66892 Alpha virt. eigenvalues -- 1.73380 1.78503 1.83504 1.87731 1.90132 Alpha virt. eigenvalues -- 1.91803 1.93639 2.02080 2.03904 2.10477 Alpha virt. eigenvalues -- 2.10770 2.16980 2.21317 2.23829 2.25887 Alpha virt. eigenvalues -- 2.27851 2.32512 2.44988 2.46827 2.58305 Alpha virt. eigenvalues -- 2.61446 2.61516 2.67709 2.75063 2.75440 Alpha virt. eigenvalues -- 2.83150 2.88608 3.11822 3.29687 3.87700 Alpha virt. eigenvalues -- 4.05103 4.07443 4.09707 4.29499 4.32871 Alpha virt. eigenvalues -- 4.65353 8.60064 8.60792 8.60993 72.77516 Alpha virt. eigenvalues -- 73.11907 73.12773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059013 0.482470 -0.019823 -0.048461 -0.038177 0.488680 2 C 0.482470 4.979597 0.455731 -0.028267 -0.048461 -0.014265 3 C -0.019823 0.455731 4.612613 0.455731 -0.019823 -0.037880 4 C -0.048461 -0.028267 0.455731 4.979597 0.482470 -0.014265 5 C -0.038177 -0.048461 -0.019823 0.482470 5.059013 0.488680 6 C 0.488680 -0.014265 -0.037880 -0.014265 0.488680 4.824665 7 Br -0.053544 0.005232 0.000457 0.005232 -0.053544 0.254724 8 H 0.005301 0.000265 0.004394 -0.039319 0.357853 -0.038092 9 Br 0.000293 0.005442 -0.056259 0.254562 -0.059886 0.004854 10 N 0.006726 -0.083582 0.339209 -0.083582 0.006726 -0.000162 11 H -0.000098 0.005554 -0.017869 -0.011238 0.000085 -0.000016 12 H 0.000085 -0.011238 -0.017869 0.005554 -0.000098 -0.000016 13 Br -0.059886 0.254562 -0.056259 0.005442 0.000293 0.004854 14 H 0.357853 -0.039319 0.004394 0.000265 0.005301 -0.038092 7 8 9 10 11 12 1 C -0.053544 0.005301 0.000293 0.006726 -0.000098 0.000085 2 C 0.005232 0.000265 0.005442 -0.083582 0.005554 -0.011238 3 C 0.000457 0.004394 -0.056259 0.339209 -0.017869 -0.017869 4 C 0.005232 -0.039319 0.254562 -0.083582 -0.011238 0.005554 5 C -0.053544 0.357853 -0.059886 0.006726 0.000085 -0.000098 6 C 0.254724 -0.038092 0.004854 -0.000162 -0.000016 -0.000016 7 Br 34.967604 -0.002244 -0.000162 0.000002 0.000000 0.000000 8 H -0.002244 0.540015 -0.002831 -0.000077 -0.000007 0.000002 9 Br -0.000162 -0.002831 34.963096 -0.019419 0.027727 0.000475 10 N 0.000002 -0.000077 -0.019419 7.083626 0.306090 0.306090 11 H 0.000000 -0.000007 0.027727 0.306090 0.356327 -0.021024 12 H 0.000000 0.000002 0.000475 0.306090 -0.021024 0.356327 13 Br -0.000162 0.000007 -0.000150 -0.019419 0.000475 0.027727 14 H -0.002244 -0.000135 0.000007 -0.000077 0.000002 -0.000007 13 14 1 C -0.059886 0.357853 2 C 0.254562 -0.039319 3 C -0.056259 0.004394 4 C 0.005442 0.000265 5 C 0.000293 0.005301 6 C 0.004854 -0.038092 7 Br -0.000162 -0.002244 8 H 0.000007 -0.000135 9 Br -0.000150 0.000007 10 N -0.019419 -0.000077 11 H 0.000475 0.000002 12 H 0.027727 -0.000007 13 Br 34.963096 -0.002831 14 H -0.002831 0.540015 Mulliken charges: 1 1 C -0.180431 2 C 0.036278 3 C 0.353252 4 C 0.036278 5 C -0.180431 6 C 0.076330 7 Br -0.121351 8 H 0.174869 9 Br -0.117748 10 N -0.842150 11 H 0.353993 12 H 0.353993 13 Br -0.117748 14 H 0.174869 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005562 2 C 0.036278 3 C 0.353252 4 C 0.036278 5 C -0.005562 6 C 0.076330 7 Br -0.121351 9 Br -0.117748 10 N -0.134165 13 Br -0.117748 Electronic spatial extent (au): = 4843.9014 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.2139 Tot= 2.2139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.6121 YY= -92.3040 ZZ= -86.9388 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3272 YY= -0.0190 ZZ= 5.3462 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -30.2126 XYY= -0.0000 XXY= 0.0000 XXZ= 4.4452 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.6860 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.1241 YYYY= -2021.6267 ZZZZ= -2167.6029 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -379.3779 XXZZ= -428.8657 YYZZ= -704.5493 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.383525391505D+03 E-N=-2.182954311153D+04 KE= 7.950977637979D+03 Symmetry A1 KE= 4.216526097150D+03 Symmetry A2 KE= 4.222072564832D+02 Symmetry B1 KE= 7.189487922548D+02 Symmetry B2 KE= 2.593295492091D+03 B after Tr= 0.000000 -0.000000 -0.022138 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 Br,6,B6,1,A5,2,D4,0 H,5,B7,4,A6,3,D5,0 Br,4,B8,3,A7,2,D6,0 N,3,B9,2,A8,1,D7,0 H,10,B10,3,A9,2,D8,0 H,10,B11,3,A10,2,D9,0 Br,2,B12,1,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.38852407 B2=1.41338968 B3=1.41338968 B4=1.38852407 B5=1.3921278 B6=1.90914631 B7=1.08286313 B8=1.91593036 B9=1.36132515 B10=1.00731125 B11=1.00731125 B12=1.91593036 B13=1.08286313 A1=122.95593278 A2=115.28805554 A3=122.95593278 A4=119.16317113 A5=119.76313168 A6=120.02002912 A7=118.53986665 A8=122.35597223 A9=120.04042939 A10=120.04042939 A11=118.50420057 A12=120.02002912 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=0. D10=180. D11=180. 1\1\GINC-COMPUTE-1-0\FOpt\RB3LYP\6-31G(d)\C6H4Br3N1\AVANAARTSEN\03-Mar -2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\2,4,6-Tribromoa niline\\0,1\C,0.0251678354,0.0000000058,0.0447174826\C,0.0397072037,0. 0000000279,1.4331654332\C,1.2336531877,0.0000000105,2.1895802578\C,2.4 275991717,-0.0000000314,1.4331654332\C,2.44213854,-0.0000000543,0.0447 174826\C,1.2336531877,-0.0000000354,-0.6463563009\Br,1.2336531877,-0.0 000000664,-2.555502607\H,3.3853576075,-0.0000000864,-0.4871945018\Br,4 .1016182275,-0.0000000579,2.3650717329\N,1.2336531877,0.0000000326,3.5 509054122\H,2.1056547143,0.0000000191,4.0551764721\H,0.3616516611,0.00 00000624,4.0551764721\Br,-1.6343118521,0.0000000847,2.3650717329\H,-0. 9180512321,0.0000000206,-0.4871945018\\Version=ES64L-G16RevB.01\State= 1-A1\HF=-8000.9170829\RMSD=3.148e-09\RMSF=9.345e-05\Dipole=0.,0.,0.871 0079\Quadrupole=-0.0141455,-3.9606091,3.9747545,0.,0.,0.0000001\PG=C02 V [C2(N1C1C1Br1),SGV(C4H4Br2)]\\@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 5 minutes 15.7 seconds. Elapsed time: 0 days 0 hours 5 minutes 15.7 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 17:11:09 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-5066/608887/Gau-6063.chk" --------------------- 2,4,6-Tribromoaniline --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0251678354,0.0000000058,0.0447174826 C,0,0.0397072037,0.0000000279,1.4331654332 C,0,1.2336531877,0.0000000105,2.1895802578 C,0,2.4275991717,-0.0000000314,1.4331654332 C,0,2.44213854,-0.0000000543,0.0447174826 C,0,1.2336531877,-0.0000000354,-0.6463563009 Br,0,1.2336531877,-0.0000000664,-2.555502607 H,0,3.3853576075,-0.0000000864,-0.4871945018 Br,0,4.1016182275,-0.0000000579,2.3650717329 N,0,1.2336531877,0.0000000326,3.5509054122 H,0,2.1056547143,0.0000000191,4.0551764721 H,0,0.3616516611,0.0000000624,4.0551764721 Br,0,-1.6343118521,0.0000000847,2.3650717329 H,0,-0.9180512321,0.0000000206,-0.4871945018 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3921 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0829 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4134 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.9159 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4134 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3613 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3885 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.9159 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3921 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0829 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.9091 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0073 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0073 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.1632 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.02 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.8168 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.9559 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 118.5042 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 118.5399 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2881 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 122.356 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.356 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.9559 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 118.5399 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 118.5042 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.1632 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.02 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.8168 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4737 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.7631 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.7631 calculate D2E/DX2 analytically ! ! A19 A(3,10,11) 120.0404 calculate D2E/DX2 analytically ! ! A20 A(3,10,12) 120.0404 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 119.9191 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,11) -180.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,12) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,11) 0.0 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.0 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 0.025168 0.000000 0.044717 2 6 0 0.039707 0.000000 1.433165 3 6 0 1.233653 0.000000 2.189580 4 6 0 2.427599 -0.000000 1.433165 5 6 0 2.442139 -0.000000 0.044717 6 6 0 1.233653 -0.000000 -0.646356 7 35 0 1.233653 -0.000000 -2.555503 8 1 0 3.385358 -0.000000 -0.487195 9 35 0 4.101618 -0.000000 2.365072 10 7 0 1.233653 0.000000 3.550905 11 1 0 2.105655 0.000000 4.055176 12 1 0 0.361652 0.000000 4.055176 13 35 0 -1.634312 0.000000 2.365072 14 1 0 -0.918051 0.000000 -0.487195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388524 0.000000 3 C 2.461884 1.413390 0.000000 4 C 2.774791 2.387892 1.413390 0.000000 5 C 2.416971 2.774791 2.461884 1.388524 0.000000 6 C 1.392128 2.397899 2.835937 2.397899 1.392128 7 Br 2.867330 4.163530 4.745083 4.163530 2.867330 8 H 3.402030 3.857611 3.434378 2.145946 1.082863 9 Br 4.690575 4.167442 2.873329 1.915930 2.852703 10 N 3.708610 2.431117 1.361325 2.431117 3.708610 11 H 4.517987 3.338125 2.059329 2.641702 4.024550 12 H 4.024550 2.641702 2.059329 3.338125 4.517987 13 Br 2.852703 1.915930 2.873329 4.167442 4.690575 14 H 1.082863 2.145946 3.434378 3.857611 3.402030 6 7 8 9 10 6 C 0.000000 7 Br 1.909146 0.000000 8 H 2.157583 2.984582 0.000000 9 Br 4.158596 5.695373 2.940825 0.000000 10 N 4.197262 6.106408 4.575596 3.103454 0.000000 11 H 4.781715 6.667943 4.719192 2.615401 1.007311 12 H 4.781715 6.667943 5.456733 4.104120 1.007311 13 Br 4.158596 5.695373 5.773431 5.735930 3.103454 14 H 2.157583 2.984582 4.303409 5.773431 4.575596 11 12 13 14 11 H 0.000000 12 H 1.744003 0.000000 13 Br 4.104120 2.615401 0.000000 14 H 5.456733 4.719192 2.940825 0.000000 Stoichiometry C6H4Br3N Framework group C2V[C2(NCCBr),SGV(C4H4Br2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.208485 0.844090 2 6 0 0.000000 1.193946 -0.544358 3 6 0 0.000000 0.000000 -1.300773 4 6 0 -0.000000 -1.193946 -0.544358 5 6 0 -0.000000 -1.208485 0.844090 6 6 0 -0.000000 -0.000000 1.535163 7 35 0 -0.000000 -0.000000 3.444310 8 1 0 -0.000000 -2.151704 1.376002 9 35 0 -0.000000 -2.867965 -1.476265 10 7 0 0.000000 0.000000 -2.662098 11 1 0 0.000000 -0.872002 -3.166369 12 1 0 0.000000 0.872002 -3.166369 13 35 0 0.000000 2.867965 -1.476265 14 1 0 0.000000 2.151704 1.376002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3666499 0.3423797 0.1770497 Standard basis: 6-31G(d) (6D, 7F) There are 88 symmetry adapted cartesian basis functions of A1 symmetry. There are 21 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 63 symmetry adapted cartesian basis functions of B2 symmetry. There are 88 symmetry adapted basis functions of A1 symmetry. There are 21 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 63 symmetry adapted basis functions of B2 symmetry. 203 basis functions, 461 primitive gaussians, 203 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1383.5253915048 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 203 RedAO= T EigKep= 3.71D-04 NBF= 88 21 31 63 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 88 21 31 63 Initial guess from the checkpoint file: "/scratch/webmo-5066/608887/Gau-6063.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (B1) (A2) (B1) Virtual (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B1) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) 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) = -8000.91708293 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0063 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 203 NBasis= 203 NAE= 76 NBE= 76 NFC= 0 NFV= 0 NROrb= 203 NOA= 76 NOB= 76 NVA= 127 NVB= 127 **** Warning!!: The largest alpha MO coefficient is 0.19114088D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 3.22D-14 3.33D-09 XBig12= 2.09D+02 9.33D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.22D-14 3.33D-09 XBig12= 3.29D+01 1.50D+00. 30 vectors produced by pass 2 Test12= 3.22D-14 3.33D-09 XBig12= 7.97D-01 1.49D-01. 30 vectors produced by pass 3 Test12= 3.22D-14 3.33D-09 XBig12= 1.46D-02 2.75D-02. 30 vectors produced by pass 4 Test12= 3.22D-14 3.33D-09 XBig12= 1.13D-04 1.74D-03. 30 vectors produced by pass 5 Test12= 3.22D-14 3.33D-09 XBig12= 3.59D-07 7.37D-05. 20 vectors produced by pass 6 Test12= 3.22D-14 3.33D-09 XBig12= 3.81D-10 3.18D-06. 3 vectors produced by pass 7 Test12= 3.22D-14 3.33D-09 XBig12= 5.10D-13 9.50D-08. 1 vectors produced by pass 8 Test12= 3.22D-14 3.33D-09 XBig12= 5.47D-16 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 204 with 30 vectors. Isotropic polarizability for W= 0.000000 122.14 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 (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (B1) (A2) (B1) Virtual (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B1) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.92826-482.92826-482.91469 -61.88967 -61.88966 Alpha occ. eigenvalues -- -61.87637 -56.41092 -56.41076 -56.40689 -56.40679 Alpha occ. eigenvalues -- -56.40654 -56.40654 -56.39779 -56.39361 -56.39346 Alpha occ. eigenvalues -- -14.36421 -10.26950 -10.25913 -10.25912 -10.25123 Alpha occ. eigenvalues -- -10.21974 -10.21974 -8.60060 -8.60060 -8.58775 Alpha occ. eigenvalues -- -6.55441 -6.55440 -6.54191 -6.54177 -6.54177 Alpha occ. eigenvalues -- -6.54149 -6.54149 -6.52875 -6.52870 -2.67011 Alpha occ. eigenvalues -- -2.67011 -2.66654 -2.66654 -2.66629 -2.66629 Alpha occ. eigenvalues -- -2.65758 -2.65624 -2.65624 -2.65623 -2.65623 Alpha occ. eigenvalues -- -2.65377 -2.65376 -2.64325 -2.64325 -0.95426 Alpha occ. eigenvalues -- -0.88293 -0.83421 -0.81730 -0.77326 -0.73599 Alpha occ. eigenvalues -- -0.72361 -0.62388 -0.60833 -0.55087 -0.55033 Alpha occ. eigenvalues -- -0.47365 -0.47006 -0.44669 -0.43563 -0.42887 Alpha occ. eigenvalues -- -0.38290 -0.37226 -0.35762 -0.34426 -0.31248 Alpha occ. eigenvalues -- -0.30909 -0.30274 -0.28995 -0.28492 -0.25392 Alpha occ. eigenvalues -- -0.21353 Alpha virt. eigenvalues -- -0.03657 -0.02910 -0.00840 0.01741 0.02293 Alpha virt. eigenvalues -- 0.08084 0.12649 0.13260 0.13879 0.16893 Alpha virt. eigenvalues -- 0.21258 0.23398 0.24526 0.26354 0.27645 Alpha virt. eigenvalues -- 0.28363 0.31778 0.33086 0.36284 0.40041 Alpha virt. eigenvalues -- 0.40468 0.43986 0.44045 0.44193 0.44400 Alpha virt. eigenvalues -- 0.44843 0.45037 0.45104 0.46101 0.46324 Alpha virt. eigenvalues -- 0.46893 0.48641 0.48737 0.49191 0.50023 Alpha virt. eigenvalues -- 0.50497 0.51741 0.52197 0.52403 0.54488 Alpha virt. eigenvalues -- 0.56330 0.58150 0.62731 0.63555 0.63671 Alpha virt. eigenvalues -- 0.64989 0.69301 0.71728 0.73125 0.74394 Alpha virt. eigenvalues -- 0.75309 0.76682 0.76926 0.77917 0.82721 Alpha virt. eigenvalues -- 0.85036 0.86206 0.86816 0.87809 0.89095 Alpha virt. eigenvalues -- 0.91024 0.91320 0.97377 1.03464 1.04669 Alpha virt. eigenvalues -- 1.10765 1.11622 1.15402 1.19890 1.21179 Alpha virt. eigenvalues -- 1.26202 1.31772 1.33041 1.34330 1.40795 Alpha virt. eigenvalues -- 1.44344 1.47080 1.50903 1.54704 1.55013 Alpha virt. eigenvalues -- 1.55675 1.57419 1.60217 1.64313 1.66892 Alpha virt. eigenvalues -- 1.73380 1.78503 1.83504 1.87731 1.90132 Alpha virt. eigenvalues -- 1.91803 1.93639 2.02080 2.03904 2.10477 Alpha virt. eigenvalues -- 2.10770 2.16980 2.21317 2.23829 2.25887 Alpha virt. eigenvalues -- 2.27851 2.32512 2.44988 2.46827 2.58305 Alpha virt. eigenvalues -- 2.61446 2.61516 2.67709 2.75063 2.75440 Alpha virt. eigenvalues -- 2.83150 2.88608 3.11822 3.29687 3.87700 Alpha virt. eigenvalues -- 4.05103 4.07443 4.09707 4.29499 4.32871 Alpha virt. eigenvalues -- 4.65353 8.60064 8.60792 8.60993 72.77516 Alpha virt. eigenvalues -- 73.11907 73.12773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059013 0.482470 -0.019823 -0.048461 -0.038177 0.488680 2 C 0.482470 4.979597 0.455731 -0.028267 -0.048461 -0.014265 3 C -0.019823 0.455731 4.612614 0.455731 -0.019823 -0.037880 4 C -0.048461 -0.028267 0.455731 4.979597 0.482470 -0.014265 5 C -0.038177 -0.048461 -0.019823 0.482470 5.059013 0.488680 6 C 0.488680 -0.014265 -0.037880 -0.014265 0.488680 4.824665 7 Br -0.053544 0.005232 0.000457 0.005232 -0.053544 0.254724 8 H 0.005301 0.000265 0.004394 -0.039319 0.357853 -0.038092 9 Br 0.000293 0.005442 -0.056259 0.254562 -0.059886 0.004854 10 N 0.006726 -0.083582 0.339209 -0.083582 0.006726 -0.000162 11 H -0.000098 0.005554 -0.017869 -0.011238 0.000085 -0.000016 12 H 0.000085 -0.011238 -0.017869 0.005554 -0.000098 -0.000016 13 Br -0.059886 0.254562 -0.056259 0.005442 0.000293 0.004854 14 H 0.357853 -0.039319 0.004394 0.000265 0.005301 -0.038092 7 8 9 10 11 12 1 C -0.053544 0.005301 0.000293 0.006726 -0.000098 0.000085 2 C 0.005232 0.000265 0.005442 -0.083582 0.005554 -0.011238 3 C 0.000457 0.004394 -0.056259 0.339209 -0.017869 -0.017869 4 C 0.005232 -0.039319 0.254562 -0.083582 -0.011238 0.005554 5 C -0.053544 0.357853 -0.059886 0.006726 0.000085 -0.000098 6 C 0.254724 -0.038092 0.004854 -0.000162 -0.000016 -0.000016 7 Br 34.967604 -0.002244 -0.000162 0.000002 0.000000 0.000000 8 H -0.002244 0.540015 -0.002831 -0.000077 -0.000007 0.000002 9 Br -0.000162 -0.002831 34.963096 -0.019419 0.027727 0.000475 10 N 0.000002 -0.000077 -0.019419 7.083626 0.306090 0.306090 11 H 0.000000 -0.000007 0.027727 0.306090 0.356327 -0.021024 12 H 0.000000 0.000002 0.000475 0.306090 -0.021024 0.356327 13 Br -0.000162 0.000007 -0.000150 -0.019419 0.000475 0.027727 14 H -0.002244 -0.000135 0.000007 -0.000077 0.000002 -0.000007 13 14 1 C -0.059886 0.357853 2 C 0.254562 -0.039319 3 C -0.056259 0.004394 4 C 0.005442 0.000265 5 C 0.000293 0.005301 6 C 0.004854 -0.038092 7 Br -0.000162 -0.002244 8 H 0.000007 -0.000135 9 Br -0.000150 0.000007 10 N -0.019419 -0.000077 11 H 0.000475 0.000002 12 H 0.027727 -0.000007 13 Br 34.963096 -0.002831 14 H -0.002831 0.540015 Mulliken charges: 1 1 C -0.180431 2 C 0.036278 3 C 0.353252 4 C 0.036278 5 C -0.180431 6 C 0.076329 7 Br -0.121351 8 H 0.174869 9 Br -0.117748 10 N -0.842150 11 H 0.353993 12 H 0.353993 13 Br -0.117748 14 H 0.174869 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005562 2 C 0.036278 3 C 0.353252 4 C 0.036278 5 C -0.005562 6 C 0.076329 7 Br -0.121351 9 Br -0.117748 10 N -0.134165 13 Br -0.117748 APT charges: 1 1 C -0.101251 2 C 0.250669 3 C 0.331988 4 C 0.250669 5 C -0.101251 6 C 0.206606 7 Br -0.253623 8 H 0.079299 9 Br -0.248837 10 N -0.767303 11 H 0.261286 12 H 0.261286 13 Br -0.248837 14 H 0.079299 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021952 2 C 0.250669 3 C 0.331988 4 C 0.250669 5 C -0.021952 6 C 0.206606 7 Br -0.253623 9 Br -0.248837 10 N -0.244732 13 Br -0.248837 Electronic spatial extent (au): = 4843.9014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.2139 Tot= 2.2139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.6121 YY= -92.3040 ZZ= -86.9388 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3272 YY= -0.0190 ZZ= 5.3462 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -30.2126 XYY= -0.0000 XXY= 0.0000 XXZ= 4.4452 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.6859 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.1241 YYYY= -2021.6267 ZZZZ= -2167.6029 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -379.3779 XXZZ= -428.8657 YYZZ= -704.5493 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.383525391505D+03 E-N=-2.182954311396D+04 KE= 7.950977638822D+03 Symmetry A1 KE= 4.216526097628D+03 Symmetry A2 KE= 4.222072563959D+02 Symmetry B1 KE= 7.189487925834D+02 Symmetry B2 KE= 2.593295492215D+03 Exact polarizability: 53.091 0.000 150.016 0.000 -0.000 163.324 Approx polarizability: 87.541 0.000 238.011 -0.000 -0.000 263.795 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -343.4924 -1.8927 -0.5625 -0.0199 -0.0198 -0.0162 Low frequencies --- 1.2341 88.5552 118.1654 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 62.2970047 6.8872233 9.0106729 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 B1 B1 B2 Frequencies -- -343.4923 88.5551 118.1654 Red. masses -- 1.2662 5.9522 42.7004 Frc consts -- 0.0880 0.0275 0.3513 IR Inten -- 222.3605 2.5882 0.0044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.04 0.00 -0.00 0.00 -0.26 -0.01 2 6 0.01 -0.00 0.00 0.11 -0.00 -0.00 0.00 -0.23 0.03 3 6 0.01 0.00 -0.00 0.25 0.00 -0.00 0.00 -0.20 -0.00 4 6 0.01 -0.00 -0.00 0.11 0.00 -0.00 0.00 -0.23 -0.03 5 6 -0.00 0.00 -0.00 0.04 0.00 -0.00 0.00 -0.26 0.01 6 6 -0.00 -0.00 0.00 0.05 0.00 -0.00 0.00 -0.23 -0.00 7 35 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.47 -0.00 8 1 -0.00 -0.00 -0.00 -0.03 0.00 -0.00 0.00 -0.27 -0.01 9 35 0.00 0.00 0.00 -0.10 0.00 0.00 -0.00 -0.12 -0.34 10 7 -0.14 0.00 0.00 0.44 0.00 -0.00 0.00 -0.11 -0.00 11 1 0.70 0.00 -0.00 0.59 0.00 0.00 0.00 -0.07 -0.07 12 1 0.70 0.00 0.00 0.59 0.00 -0.00 0.00 -0.07 0.07 13 35 0.00 0.00 -0.00 -0.10 0.00 -0.00 -0.00 -0.12 0.34 14 1 -0.00 -0.00 0.00 -0.03 0.00 0.00 0.00 -0.27 0.01 4 5 6 B1 A1 A2 Frequencies -- 119.6031 135.2625 202.4669 Red. masses -- 7.8908 41.2632 4.4025 Frc consts -- 0.0665 0.4448 0.1063 IR Inten -- 0.5299 0.0498 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.00 0.00 -0.00 0.02 0.21 0.33 0.00 0.00 2 6 0.22 0.00 0.00 -0.00 -0.02 0.20 0.18 0.00 0.00 3 6 0.08 0.00 0.00 -0.00 -0.00 0.23 -0.00 0.00 0.00 4 6 0.22 0.00 0.00 -0.00 0.02 0.20 -0.18 -0.00 0.00 5 6 0.34 0.00 0.00 -0.00 -0.02 0.21 -0.33 -0.00 0.00 6 6 0.33 0.00 0.00 -0.00 -0.00 0.24 0.00 0.00 0.00 7 35 -0.11 -0.00 0.00 0.00 0.00 0.32 -0.00 0.00 0.00 8 1 0.34 0.00 0.00 -0.00 -0.02 0.20 -0.57 -0.00 0.00 9 35 -0.04 0.00 0.00 0.00 0.32 -0.28 0.04 -0.00 -0.00 10 7 -0.24 0.00 0.00 0.00 -0.00 0.23 -0.00 0.00 0.00 11 1 -0.35 0.00 0.00 -0.00 0.00 0.24 -0.17 0.00 0.00 12 1 -0.35 0.00 0.00 0.00 -0.00 0.24 0.17 0.00 0.00 13 35 -0.04 0.00 -0.00 0.00 -0.32 -0.28 -0.04 0.00 -0.00 14 1 0.34 0.00 -0.00 -0.00 0.02 0.20 0.57 0.00 0.00 7 8 9 A1 B2 A1 Frequencies -- 231.3905 292.6557 315.0527 Red. masses -- 74.5956 5.2465 9.6206 Frc consts -- 2.3532 0.2647 0.5626 IR Inten -- 0.0283 5.2540 2.0801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 0.03 0.00 0.05 0.09 0.00 -0.08 -0.19 2 6 -0.00 0.13 -0.04 -0.00 0.06 0.10 0.00 -0.10 -0.22 3 6 0.00 -0.00 -0.00 -0.00 0.13 -0.00 0.00 -0.00 -0.35 4 6 0.00 -0.13 -0.04 -0.00 0.06 -0.10 0.00 0.10 -0.22 5 6 0.00 -0.04 0.03 0.00 0.05 -0.09 -0.00 0.08 -0.19 6 6 0.00 0.00 0.13 0.00 0.00 -0.00 -0.00 -0.00 -0.05 7 35 -0.00 0.00 0.52 -0.00 0.02 0.00 0.00 0.00 0.17 8 1 0.00 -0.03 0.05 0.00 0.02 -0.13 -0.00 0.01 -0.31 9 35 -0.00 -0.51 -0.27 0.00 -0.08 0.01 0.00 0.05 0.05 10 7 -0.00 0.00 0.01 0.00 0.44 -0.00 -0.00 -0.00 -0.38 11 1 -0.00 -0.00 0.01 0.00 0.55 -0.20 0.00 -0.00 -0.38 12 1 -0.00 0.00 0.01 0.00 0.55 0.20 -0.00 0.00 -0.38 13 35 0.00 0.51 -0.27 0.00 -0.08 -0.01 -0.00 -0.05 0.05 14 1 -0.00 0.03 0.05 0.00 0.02 0.13 0.00 -0.01 -0.31 10 11 12 B1 B2 A2 Frequencies -- 337.9670 364.6675 455.5949 Red. masses -- 7.3858 7.0802 1.0195 Frc consts -- 0.4970 0.5547 0.1247 IR Inten -- 1.9451 0.6990 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.00 -0.00 0.34 -0.05 0.02 0.00 0.00 2 6 -0.33 -0.00 -0.00 0.00 0.06 -0.05 -0.00 0.00 0.00 3 6 -0.34 -0.00 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 4 6 -0.33 -0.00 0.00 0.00 0.06 0.05 0.00 -0.00 0.00 5 6 0.14 0.00 0.00 -0.00 0.34 0.05 -0.02 -0.00 -0.00 6 6 0.38 0.00 -0.00 -0.00 0.39 -0.00 -0.00 -0.00 -0.00 7 35 -0.03 -0.00 0.00 0.00 -0.03 0.00 0.00 0.00 -0.00 8 1 0.28 0.00 0.00 -0.00 0.43 0.22 -0.07 -0.00 0.00 9 35 0.01 0.00 -0.00 -0.00 -0.07 -0.07 -0.00 -0.00 -0.00 10 7 0.21 -0.00 -0.00 -0.00 -0.12 -0.00 -0.00 0.00 0.00 11 1 0.37 -0.00 -0.00 0.00 -0.19 0.12 0.70 0.00 0.00 12 1 0.37 -0.00 -0.00 0.00 -0.19 -0.12 -0.70 -0.00 0.00 13 35 0.01 0.00 0.00 -0.00 -0.07 0.07 0.00 0.00 -0.00 14 1 0.28 0.00 -0.00 -0.00 0.43 -0.22 0.07 0.00 0.00 13 14 15 A2 B2 B1 Frequencies -- 506.6389 532.6122 579.5448 Red. masses -- 5.2268 3.4266 3.5543 Frc consts -- 0.7905 0.5727 0.7034 IR Inten -- 0.0000 0.3941 4.3245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.00 -0.00 -0.00 0.00 0.16 -0.17 0.00 -0.00 2 6 0.41 0.00 -0.00 -0.00 0.16 0.13 -0.03 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.21 0.00 0.19 -0.00 -0.00 4 6 -0.41 -0.00 0.00 -0.00 0.16 -0.13 -0.03 -0.00 0.00 5 6 0.15 0.00 0.00 -0.00 0.00 -0.16 -0.17 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 -0.09 0.00 0.37 0.00 0.00 7 35 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 8 1 0.54 -0.00 -0.00 -0.00 -0.08 -0.31 -0.61 0.00 0.00 9 35 0.01 0.00 -0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 0.00 -0.00 -0.16 -0.00 -0.06 0.00 0.00 11 1 0.12 -0.00 0.00 -0.00 -0.38 0.38 -0.10 0.00 -0.00 12 1 -0.12 0.00 0.00 0.00 -0.38 -0.38 -0.10 0.00 0.00 13 35 -0.01 -0.00 -0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 14 1 -0.54 0.00 -0.00 -0.00 -0.08 0.31 -0.61 0.00 -0.00 16 17 18 A1 B2 B1 Frequencies -- 677.2096 730.8073 782.2938 Red. masses -- 9.4206 9.0176 5.7561 Frc consts -- 2.5455 2.8376 2.0755 IR Inten -- 48.7970 47.8335 8.4422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.13 0.28 0.00 -0.18 -0.30 0.08 -0.00 -0.00 2 6 0.00 -0.18 0.18 -0.00 0.32 -0.28 -0.28 -0.00 -0.00 3 6 -0.00 -0.00 -0.22 0.00 0.28 -0.00 0.50 -0.00 -0.00 4 6 0.00 0.18 0.18 -0.00 0.32 0.28 -0.28 -0.00 0.00 5 6 -0.00 0.13 0.28 0.00 -0.18 0.30 0.08 0.00 0.00 6 6 0.00 0.00 0.45 -0.00 -0.06 0.00 -0.10 0.00 0.00 7 35 0.00 -0.00 -0.06 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 8 1 -0.00 0.05 0.15 0.00 -0.24 0.20 0.52 0.00 -0.00 9 35 -0.00 -0.02 -0.02 -0.00 -0.04 -0.02 0.00 0.00 -0.00 10 7 0.00 0.00 -0.36 -0.00 0.07 -0.00 -0.08 0.00 0.00 11 1 0.00 -0.01 -0.35 0.00 -0.05 0.22 -0.13 0.00 -0.00 12 1 -0.00 0.01 -0.35 0.00 -0.05 -0.22 -0.13 0.00 0.00 13 35 0.00 0.02 -0.02 -0.00 -0.04 0.02 0.00 0.00 0.00 14 1 -0.00 -0.05 0.15 0.00 -0.24 -0.20 0.52 -0.00 -0.00 19 20 21 A1 B1 A2 Frequencies -- 860.4358 928.7485 932.1826 Red. masses -- 5.8035 1.5140 1.3504 Frc consts -- 2.5315 0.7694 0.6914 IR Inten -- 8.3684 16.8242 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.30 0.15 -0.13 -0.00 0.00 0.12 -0.00 -0.00 2 6 -0.00 0.16 0.07 0.05 0.00 0.00 -0.03 -0.00 0.00 3 6 0.00 -0.00 -0.04 -0.01 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.16 0.07 0.05 0.00 -0.00 0.03 0.00 0.00 5 6 -0.00 -0.30 0.15 -0.13 0.00 -0.00 -0.12 -0.00 -0.00 6 6 0.00 0.00 -0.25 0.09 -0.00 0.00 0.00 0.00 -0.00 7 35 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 0.00 -0.16 0.42 0.69 0.00 -0.00 0.70 0.00 0.00 9 35 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 7 -0.00 -0.00 -0.27 0.00 -0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 -0.29 -0.00 -0.00 -0.00 0.02 0.00 -0.00 12 1 -0.00 -0.01 -0.29 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 13 35 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 0.16 0.42 0.69 -0.00 -0.00 -0.70 -0.00 0.00 22 23 24 A1 B2 A1 Frequencies -- 1065.4546 1067.8133 1133.3445 Red. masses -- 5.9592 1.5477 2.2030 Frc consts -- 3.9857 1.0398 1.6672 IR Inten -- 2.8651 65.4352 1.3772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 -0.00 -0.00 -0.03 -0.03 0.00 0.14 -0.01 2 6 -0.00 0.39 -0.12 0.00 -0.11 0.02 -0.00 0.04 -0.06 3 6 0.00 0.00 0.05 -0.00 0.08 -0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.39 -0.12 0.00 -0.11 -0.02 0.00 -0.04 -0.06 5 6 -0.00 0.16 -0.00 -0.00 -0.03 0.03 -0.00 -0.14 -0.01 6 6 -0.00 0.00 0.23 0.00 0.04 -0.00 0.00 -0.00 0.23 7 35 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 8 1 0.00 0.35 0.36 0.00 0.08 0.22 0.00 -0.44 -0.50 9 35 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 -0.08 0.00 0.11 0.00 0.00 0.00 0.02 11 1 0.00 0.04 -0.15 -0.00 -0.25 0.60 -0.00 0.00 0.01 12 1 -0.00 -0.04 -0.15 -0.00 -0.25 -0.60 0.00 -0.00 0.01 13 35 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 -0.00 -0.35 0.36 0.00 0.08 -0.22 -0.00 0.44 -0.50 25 26 27 B2 A1 B2 Frequencies -- 1270.3172 1339.6989 1340.5676 Red. masses -- 1.3852 2.5703 6.2917 Frc consts -- 1.3170 2.7180 6.6619 IR Inten -- 6.1169 0.5401 33.4245 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 -0.09 -0.06 0.00 -0.16 0.19 2 6 -0.00 0.02 0.10 -0.00 0.06 0.16 -0.00 -0.15 -0.16 3 6 0.00 0.07 0.00 0.00 0.00 0.19 0.00 0.38 -0.00 4 6 -0.00 0.02 -0.10 -0.00 -0.06 0.16 -0.00 -0.15 0.16 5 6 0.00 -0.03 0.02 0.00 0.09 -0.06 0.00 -0.16 -0.19 6 6 -0.00 -0.05 -0.00 -0.00 0.00 -0.09 -0.00 0.33 0.00 7 35 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 1 -0.00 0.28 0.59 -0.00 -0.19 -0.58 -0.00 -0.05 0.04 9 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 10 7 -0.00 -0.05 -0.00 -0.00 -0.00 -0.13 -0.00 -0.10 0.00 11 1 -0.00 0.08 -0.22 -0.00 0.06 -0.24 -0.00 0.19 -0.47 12 1 -0.00 0.08 0.22 -0.00 -0.06 -0.24 -0.00 0.19 0.47 13 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 -0.00 0.28 -0.59 -0.00 0.19 -0.58 -0.00 -0.05 -0.04 28 29 30 B2 A1 B2 Frequencies -- 1429.1423 1512.2216 1585.1293 Red. masses -- 3.7304 3.3135 7.5922 Frc consts -- 4.4890 4.4645 11.2394 IR Inten -- 9.5957 198.8819 22.8698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 -0.21 -0.00 0.09 -0.13 -0.00 -0.25 0.13 2 6 -0.00 -0.04 0.22 0.00 -0.11 -0.05 -0.00 0.21 0.08 3 6 0.00 0.09 -0.00 0.00 0.00 0.32 -0.00 -0.40 -0.00 4 6 -0.00 -0.04 -0.22 -0.00 0.11 -0.05 -0.00 0.21 -0.08 5 6 0.00 -0.05 0.21 0.00 -0.09 -0.13 -0.00 -0.25 -0.13 6 6 -0.00 0.21 0.00 -0.00 0.00 0.14 0.00 0.41 0.00 7 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 1 0.00 -0.42 -0.41 -0.00 0.22 0.44 0.00 -0.01 0.34 9 35 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 -0.05 0.00 -0.00 -0.00 -0.10 0.00 0.07 -0.00 11 1 -0.00 0.04 -0.17 -0.00 0.15 -0.36 0.00 -0.10 0.27 12 1 -0.00 0.04 0.17 0.00 -0.15 -0.36 0.00 -0.10 -0.27 13 35 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 14 1 0.00 -0.42 0.41 0.00 -0.22 0.44 0.00 -0.01 -0.34 31 32 33 A1 A1 B2 Frequencies -- 1617.3818 1674.3481 3244.1319 Red. masses -- 2.6393 1.8148 1.0920 Frc consts -- 4.0679 2.9976 6.7710 IR Inten -- 43.2631 221.3674 1.1755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.18 0.00 -0.02 0.07 0.00 -0.05 -0.03 2 6 0.00 -0.04 -0.16 -0.00 -0.02 -0.09 0.00 -0.00 0.00 3 6 0.00 -0.00 0.10 0.00 -0.00 0.15 -0.00 0.00 -0.00 4 6 -0.00 0.04 -0.16 -0.00 0.02 -0.09 0.00 -0.00 -0.00 5 6 0.00 0.06 0.18 0.00 0.02 0.07 -0.00 -0.05 0.03 6 6 -0.00 0.00 -0.10 -0.00 0.00 -0.03 0.00 0.00 0.00 7 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 1 0.00 -0.15 -0.18 -0.00 -0.05 -0.06 0.00 0.61 -0.35 9 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.06 -0.00 0.00 -0.14 0.00 0.00 0.00 11 1 -0.00 0.34 -0.51 -0.00 -0.40 0.54 0.00 -0.00 -0.00 12 1 0.00 -0.34 -0.51 -0.00 0.40 0.54 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 0.15 -0.18 -0.00 0.05 -0.06 -0.00 0.61 0.35 34 35 36 A1 A1 B2 Frequencies -- 3244.2215 3614.8125 3735.7122 Red. masses -- 1.0925 1.0443 1.1054 Frc consts -- 6.7744 8.0395 9.0886 IR Inten -- 0.1591 85.4079 60.9684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.05 0.03 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 35 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.00 0.61 -0.35 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 35 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 7 0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.00 -0.09 0.00 11 1 0.00 0.00 0.00 -0.00 0.61 0.36 -0.00 0.61 0.36 12 1 -0.00 -0.00 0.00 0.00 -0.61 0.36 -0.00 0.61 -0.36 13 35 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 0.00 -0.61 -0.35 0.00 0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 35 and mass 78.91834 Atom 10 has atomic number 7 and mass 14.00307 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 Molecular mass: 326.78938 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4922.246294 5271.168475 10193.414770 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01760 0.01643 0.00850 Rotational constants (GHZ): 0.36665 0.34238 0.17705 1 imaginary frequencies ignored. Zero-point vibrational energy 227686.2 (Joules/Mol) 54.41830 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 127.41 170.01 172.08 194.61 291.30 (Kelvin) 332.92 421.07 453.29 486.26 524.68 655.50 728.94 766.31 833.84 974.35 1051.47 1125.55 1237.98 1336.26 1341.20 1532.95 1536.35 1630.63 1827.70 1927.53 1928.78 2056.22 2175.75 2280.65 2327.05 2409.01 4667.58 4667.71 5200.91 5374.86 Zero-point correction= 0.086721 (Hartree/Particle) Thermal correction to Energy= 0.096446 Thermal correction to Enthalpy= 0.097390 Thermal correction to Gibbs Free Energy= 0.049045 Sum of electronic and zero-point Energies= -8000.830362 Sum of electronic and thermal Energies= -8000.820637 Sum of electronic and thermal Enthalpies= -8000.819693 Sum of electronic and thermal Free Energies= -8000.868038 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.521 34.056 101.751 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.248 Rotational 0.889 2.981 32.558 Vibrational 58.743 28.094 25.945 Vibration 1 0.601 1.957 3.692 Vibration 2 0.608 1.934 3.130 Vibration 3 0.609 1.933 3.107 Vibration 4 0.613 1.918 2.870 Vibration 5 0.639 1.836 2.111 Vibration 6 0.653 1.793 1.868 Vibration 7 0.688 1.687 1.459 Vibration 8 0.702 1.645 1.336 Vibration 9 0.718 1.600 1.222 Vibration 10 0.738 1.545 1.102 Vibration 11 0.814 1.349 0.779 Vibration 12 0.862 1.235 0.642 Vibration 13 0.888 1.178 0.581 Vibration 14 0.936 1.076 0.486 Q Log10(Q) Ln(Q) Total Bot 0.275888D-22 -22.559268 -51.944634 Total V=0 0.213611D+18 17.329623 39.902931 Vib (Bot) 0.408193D-37 -37.389134 -86.091663 Vib (Bot) 1 0.232235D+01 0.365928 0.842581 Vib (Bot) 2 0.173015D+01 0.238083 0.548206 Vib (Bot) 3 0.170879D+01 0.232687 0.535783 Vib (Bot) 4 0.150515D+01 0.177581 0.408896 Vib (Bot) 5 0.983894D+00 -0.007052 -0.016237 Vib (Bot) 6 0.850675D+00 -0.070236 -0.161725 Vib (Bot) 7 0.652491D+00 -0.185425 -0.426958 Vib (Bot) 8 0.598423D+00 -0.222992 -0.513457 Vib (Bot) 9 0.550121D+00 -0.259541 -0.597616 Vib (Bot) 10 0.501054D+00 -0.300115 -0.691040 Vib (Bot) 11 0.374688D+00 -0.426330 -0.981661 Vib (Bot) 12 0.322482D+00 -0.491494 -1.131708 Vib (Bot) 13 0.299541D+00 -0.523543 -1.205503 Vib (Bot) 14 0.263054D+00 -0.579956 -1.335398 Vib (V=0) 0.316050D+03 2.499756 5.755902 Vib (V=0) 1 0.287557D+01 0.458724 1.056250 Vib (V=0) 2 0.230095D+01 0.361906 0.833320 Vib (V=0) 3 0.228043D+01 0.358018 0.824366 Vib (V=0) 4 0.208603D+01 0.319321 0.735263 Vib (V=0) 5 0.160365D+01 0.205110 0.472284 Vib (V=0) 6 0.148674D+01 0.172234 0.396583 Vib (V=0) 7 0.132204D+01 0.121244 0.279174 Vib (V=0) 8 0.127981D+01 0.107147 0.246715 Vib (V=0) 9 0.124339D+01 0.094609 0.217844 Vib (V=0) 10 0.120785D+01 0.082014 0.188844 Vib (V=0) 11 0.112481D+01 0.051080 0.117617 Vib (V=0) 12 0.109497D+01 0.039404 0.090731 Vib (V=0) 13 0.108286D+01 0.034572 0.079605 Vib (V=0) 14 0.106498D+01 0.027340 0.062952 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.232197D+09 8.365856 19.263095 Rotational 0.291079D+07 6.464011 14.883934 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001424 0.000000000 0.000022652 2 6 -0.000012319 0.000000000 0.000035938 3 6 -0.000000000 -0.000000000 -0.000137003 4 6 0.000012319 0.000000000 0.000035938 5 6 -0.000001424 0.000000000 0.000022652 6 6 0.000000000 -0.000000000 -0.000085695 7 35 -0.000000000 0.000000000 0.000015712 8 1 -0.000002405 -0.000000000 -0.000027564 9 35 0.000041771 -0.000000000 -0.000059921 10 7 -0.000000000 0.000000000 0.000517583 11 1 -0.000110820 0.000000000 -0.000126403 12 1 0.000110820 -0.000000000 -0.000126403 13 35 -0.000041771 0.000000000 -0.000059921 14 1 0.000002405 -0.000000000 -0.000027564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517583 RMS 0.000093463 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000264777 RMS 0.000062825 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 --- -0.00488 0.01017 0.01728 0.01844 0.01944 Eigenvalues --- 0.02398 0.02537 0.02646 0.02889 0.02950 Eigenvalues --- 0.03094 0.11089 0.11490 0.12041 0.13771 Eigenvalues --- 0.14221 0.14307 0.14847 0.17442 0.19570 Eigenvalues --- 0.22467 0.23001 0.23748 0.24138 0.24281 Eigenvalues --- 0.37018 0.37199 0.37229 0.41688 0.44511 Eigenvalues --- 0.46174 0.48040 0.48381 0.50226 0.50424 Eigenvalues --- 0.53688 Eigenvalue 1 is -4.88D-03 should be greater than 0.000000 Eigenvector: D18 D19 D20 D17 D12 1 -0.51963 0.51963 -0.46990 0.46990 0.06661 D16 D10 D15 D11 D14 1 -0.06661 0.06153 -0.06153 0.02014 -0.02014 Angle between quadratic step and forces= 31.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037664 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.97D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62393 0.00004 0.00000 0.00009 0.00009 2.62402 R2 2.63074 -0.00002 0.00000 -0.00001 -0.00001 2.63073 R3 2.04631 0.00001 0.00000 0.00003 0.00003 2.04635 R4 2.67092 0.00011 0.00000 0.00012 0.00012 2.67104 R5 3.62058 0.00001 0.00000 0.00001 0.00001 3.62059 R6 2.67092 0.00011 0.00000 0.00012 0.00012 2.67104 R7 2.57253 0.00026 0.00000 0.00057 0.00057 2.57310 R8 2.62393 0.00004 0.00000 0.00009 0.00009 2.62402 R9 3.62058 0.00001 0.00000 0.00001 0.00001 3.62059 R10 2.63074 -0.00002 0.00000 -0.00001 -0.00001 2.63073 R11 2.04631 0.00001 0.00000 0.00003 0.00003 2.04635 R12 3.60776 -0.00002 0.00000 -0.00017 -0.00017 3.60759 R13 1.90354 -0.00016 0.00000 -0.00034 -0.00034 1.90321 R14 1.90354 -0.00016 0.00000 -0.00034 -0.00034 1.90321 A1 2.07979 0.00004 0.00000 0.00016 0.00016 2.07995 A2 2.09474 0.00000 0.00000 0.00008 0.00008 2.09482 A3 2.10865 -0.00005 0.00000 -0.00024 -0.00024 2.10841 A4 2.14599 0.00001 0.00000 0.00005 0.00005 2.14604 A5 2.06829 -0.00014 0.00000 -0.00053 -0.00053 2.06776 A6 2.06891 0.00013 0.00000 0.00048 0.00048 2.06939 A7 2.01216 -0.00008 0.00000 -0.00020 -0.00020 2.01196 A8 2.13551 0.00004 0.00000 0.00010 0.00010 2.13561 A9 2.13551 0.00004 0.00000 0.00010 0.00010 2.13561 A10 2.14599 0.00001 0.00000 0.00005 0.00005 2.14604 A11 2.06891 0.00013 0.00000 0.00048 0.00048 2.06939 A12 2.06829 -0.00014 0.00000 -0.00053 -0.00053 2.06776 A13 2.07979 0.00004 0.00000 0.00016 0.00016 2.07995 A14 2.09474 0.00000 0.00000 0.00008 0.00008 2.09482 A15 2.10865 -0.00005 0.00000 -0.00024 -0.00024 2.10841 A16 2.10266 -0.00003 0.00000 -0.00023 -0.00023 2.10243 A17 2.09026 0.00002 0.00000 0.00012 0.00012 2.09038 A18 2.09026 0.00002 0.00000 0.00012 0.00012 2.09038 A19 2.09510 -0.00003 0.00000 -0.00037 -0.00037 2.09473 A20 2.09510 -0.00003 0.00000 -0.00037 -0.00037 2.09473 A21 2.09298 0.00007 0.00000 0.00074 0.00074 2.09372 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.001550 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-3.559166D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3921 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4134 -DE/DX = 0.0001 ! ! R5 R(2,13) 1.9159 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4134 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.3613 -DE/DX = 0.0003 ! ! R8 R(4,5) 1.3885 -DE/DX = 0.0 ! ! R9 R(4,9) 1.9159 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3921 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.9091 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0073 -DE/DX = -0.0002 ! ! R14 R(10,12) 1.0073 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 119.1632 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.02 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.8168 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.9559 -DE/DX = 0.0 ! ! A5 A(1,2,13) 118.5042 -DE/DX = -0.0001 ! ! A6 A(3,2,13) 118.5399 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 115.2881 -DE/DX = -0.0001 ! ! A8 A(2,3,10) 122.356 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.356 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.9559 -DE/DX = 0.0 ! ! A11 A(3,4,9) 118.5399 -DE/DX = 0.0001 ! ! A12 A(5,4,9) 118.5042 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 119.1632 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.02 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.8168 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4737 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.7631 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.7631 -DE/DX = 0.0 ! ! A19 A(3,10,11) 120.0404 -DE/DX = 0.0 ! ! A20 A(3,10,12) 120.0404 -DE/DX = 0.0 ! ! A21 A(11,10,12) 119.9191 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,11) 180.0 -DE/DX = 0.0 ! ! D18 D(2,3,10,12) 0.0 -DE/DX = 0.0 ! ! D19 D(4,3,10,11) 0.0 -DE/DX = 0.0 ! ! D20 D(4,3,10,12) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -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 0.871009D+00 0.221388D+01 0.738472D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.871009D+00 0.221388D+01 0.738472D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.122144D+03 0.180998D+02 0.201388D+02 aniso 0.104219D+03 0.154437D+02 0.171834D+02 xx 0.150016D+03 0.222301D+02 0.247343D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.530906D+02 0.786721D+01 0.875345D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.163324D+03 0.242022D+02 0.269286D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.04756032 0.00000001 0.08450380 6 0.07503574 0.00000001 2.70829016 6 2.33126666 -0.00000005 4.13770701 6 4.58749757 -0.00000010 2.70829016 6 4.61497300 -0.00000010 0.08450380 6 2.33126666 -0.00000005 -1.22143639 35 2.33126666 -0.00000005 -4.82920004 1 6.39739871 -0.00000015 -0.92066418 35 7.75093512 -0.00000018 4.46933784 7 2.33126666 -0.00000005 6.71023872 1 3.97911072 -0.00000009 7.66317292 1 0.68342259 -0.00000001 7.66317292 35 -3.08840180 0.00000009 4.46933784 1 -1.73486540 0.00000005 -0.92066418 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.871009D+00 0.221388D+01 0.738472D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.871009D+00 0.221388D+01 0.738472D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.122144D+03 0.180998D+02 0.201388D+02 aniso 0.104219D+03 0.154437D+02 0.171834D+02 xx 0.150016D+03 0.222301D+02 0.247343D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.530906D+02 0.786721D+01 0.875345D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.163324D+03 0.242022D+02 0.269286D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-1-0\Freq\RB3LYP\6-31G(d)\C6H4Br3N1\AVANAARTSEN\03-Mar -2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\2,4,6-Tribromoaniline\\0,1\C,0.0251678354,0.0000000058,0.0447 174826\C,0.0397072037,0.0000000279,1.4331654332\C,1.2336531877,0.00000 00105,2.1895802578\C,2.4275991717,-0.0000000314,1.4331654332\C,2.44213 854,-0.0000000543,0.0447174826\C,1.2336531877,-0.0000000354,-0.6463563 009\Br,1.2336531877,-0.0000000664,-2.555502607\H,3.3853576075,-0.00000 00864,-0.4871945018\Br,4.1016182275,-0.0000000579,2.3650717329\N,1.233 6531877,0.0000000326,3.5509054122\H,2.1056547143,0.0000000191,4.055176 4721\H,0.3616516611,0.0000000624,4.0551764721\Br,-1.6343118521,0.00000 00847,2.3650717329\H,-0.9180512321,0.0000000206,-0.4871945018\\Version =ES64L-G16RevB.01\State=1-A1\HF=-8000.9170829\RMSD=1.417e-09\RMSF=9.34 6e-05\ZeroPoint=0.0867211\Thermal=0.0964462\Dipole=0.,0.,0.8710089\Dip oleDeriv=-0.0748755,0.,0.0778476,0.,-0.0592679,0.,-0.1809276,0.,-0.169 6102,0.8769718,0.,-0.6721192,0.,-0.0778115,0.,-0.1486641,0.,-0.0471535 ,-0.5350018,0.,0.,0.,0.2020553,0.,0.,0.,1.3289119,0.8769719,0.,0.67211 92,0.,-0.0778115,0.,0.1486642,0.,-0.0471535,-0.0748755,0.,-0.0778476,0 .,-0.0592679,0.,0.1809276,0.,-0.1696102,-0.2756863,0.,0.,0.,-0.0457019 ,0.,0.,0.,0.9412071,-0.083572,0.,0.,0.,-0.0534607,0.,0.,0.,-0.6238349, 0.0359393,0.,0.0364773,0.,0.1167426,0.,0.03488,0.,0.0852165,-0.49728,0 .,-0.2236376,0.,-0.0389183,0.,-0.1965623,0.,-0.2103141,-0.1813722,0.,0 .,0.,-0.6249888,0.,0.,0.,-1.4955493,0.1970604,0.,0.0274596,0.,0.320303 1,0.,0.0105575,0.,0.2664939,0.1970604,0.,-0.0274596,0.,0.3203031,0.,-0 .0105575,0.,0.2664939,-0.49728,0.,0.2236376,0.,-0.0389183,0.,0.1965623 ,0.,-0.2103141,0.0359393,0.,-0.0364773,0.,0.1167426,0.,-0.03488,0.,0.0 852165\Polar=150.0163118,-0.0000024,53.0905745,0.,0.0000018,163.324418 \Quadrupole=-0.0141421,-3.9606096,3.9747517,0.,0.,0.0000001\PG=C02V [C 2(N1C1C1Br1),SGV(C4H4Br2)]\NImag=1\\0.74047733,-0.00000001,0.13766031, 0.04122280,0.,0.68828469,-0.10755552,0.,0.01488062,0.47854461,0.,-0.06 059284,0.,0.,0.11244832,-0.04391527,0.,-0.34737823,0.06960784,0.,0.639 85004,0.03592361,0.,-0.06899691,-0.23162561,0.,-0.05018545,0.64092158, 0.,0.00691084,0.,0.,-0.07408609,0.,-0.00000001,0.17038843,-0.02953891, 0.,-0.02385732,-0.11341092,0.,-0.15755555,0.,0.,0.77923050,-0.01691830 ,0.,0.02263291,-0.05209442,0.,-0.02355840,-0.23162560,0.,0.11341092,0. 47854461,0.,-0.00569990,0.,0.,0.01182419,0.,0.,-0.07408609,0.,-0.00000 001,0.11244832,0.03025002,0.,-0.04473827,0.02355840,0.,0.05284517,0.05 018545,0.,-0.15755555,-0.06960784,0.00000001,0.63985004,-0.05545023,0. ,0.02320215,-0.01691830,0.,-0.03025002,0.03592361,0.,0.02953891,-0.107 55552,0.,0.04391527,0.74047733,0.,0.01100780,0.,0.,-0.00569990,0.,0.,0 .00691084,0.,0.,-0.06059284,0.,-0.00000002,0.13766031,-0.02320215,0.,0 .05494646,-0.02263291,0.,-0.04473827,0.06899691,0.,-0.02385732,-0.0148 8062,0.,-0.34737823,-0.04122280,0.,0.68828469,-0.28767894,0.,0.0592696 2,0.02697719,0.,0.08169360,-0.07196507,0.,0.,0.02697720,0.,-0.08169360 ,-0.28767894,0.,-0.05926962,0.64809875,0.,-0.06527298,0.,0.,0.01310645 ,0.,0.,-0.00539117,0.,0.,0.01310645,0.,0.,-0.06527298,0.,-0.00000001,0 .11098242,0.12353634,0.,-0.15297805,0.02397860,0.,-0.03382491,0.,0.,0. 00397062,-0.02397860,0.,-0.03382491,-0.12353634,0.,-0.15297805,0.,0.,0 .48371287,0.00139244,0.,0.02295061,-0.00216735,0.,-0.00100406,0.001490 72,0.,0.,-0.00216735,0.,0.00100406,0.00139244,0.,-0.02295061,-0.029887 21,0.,0.,0.02820413,0.,0.00268138,0.,0.,0.00342379,0.,0.,-0.00063898,0 .,0.,0.00342379,0.,0.,0.00268138,0.,0.,-0.01606605,0.,0.,0.00892859,-0 .00141696,0.,-0.03250089,0.00187814,0.,0.00115952,0.,0.,0.00202504,-0. 00187814,0.,0.00115952,0.00141696,0.,-0.03250089,0.,0.,-0.12930245,0., 0.,0.19282793,-0.00298648,0.,-0.00362771,0.00050184,0.,-0.00088952,0.0 0096343,0.,-0.00099300,0.00324942,0.,-0.00293087,-0.27996793,0.,0.1266 7645,-0.01891022,0.,0.01455626,0.00116643,0.,0.00081697,0.29554548,0., 0.00519068,0.,0.,-0.00052060,0.,0.,0.00553071,0.,0.,0.00369022,0.,0.,- 0.03858359,0.,0.,0.00406131,0.,0.,-0.00252398,0.,0.,0.02562758,-0.0033 5699,0.,-0.00142672,-0.00064151,0.,-0.00064210,-0.00152447,0.,-0.00463 175,0.02730677,0.,-0.01301345,0.12625154,0.,-0.12697875,-0.01575837,0. ,0.01067605,-0.00039910,0.,0.00099513,-0.13319951,0.,0.13410796,-0.000 98014,0.,-0.00107962,0.00067332,0.,0.00588364,-0.03254314,0.,-0.022003 29,-0.09961046,0.,-0.03515884,-0.01670750,0.,-0.01103381,0.00330672,0. 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8,0.,-0.03858359,0.,0.,0.00369022,0.,0.,0.00553071,0.,0.,-0.00052060,0 .,0.,0.00519068,0.,0.,0.00406130,0.,0.,-0.00252398,0.,0.,0.00027133,0. ,0.,-0.00025493,0.,0.,0.00022996,0.,0.,-0.00013149,0.,0.,0.00005095,0. ,0.,-0.00263815,0.,0.,0.02562758,-0.12625154,0.,-0.12697875,-0.0273067 7,0.,-0.01301345,0.00152447,0.,-0.00463175,0.00064151,0.,-0.00064210,0 .00335699,0.,-0.00142672,0.01575837,0.,0.01067605,0.00039910,0.,0.0009 9513,0.00073150,0.,0.00067307,-0.00001821,0.,0.00007242,-0.00136812,0. ,-0.00039629,0.00011757,0.,-0.00040489,-0.00025272,0.,0.00000175,-0.00 053166,0.,0.00096757,0.13319951,0.,0.13410796\\-0.00000142,0.,-0.00002 265,0.00001232,0.,-0.00003594,0.,0.,0.00013700,-0.00001232,0.,-0.00003 594,0.00000142,0.,-0.00002265,0.,0.,0.00008569,0.,0.,-0.00001571,0.000 00241,0.,0.00002756,-0.00004177,0.,0.00005992,0.,0.,-0.00051758,0.0001 1082,0.,0.00012640,-0.00011082,0.,0.00012640,0.00004177,0.,0.00005992, -0.00000241,0.,0.00002756\\\@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 8 minutes 10.7 seconds. Elapsed time: 0 days 0 hours 8 minutes 10.7 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 17:19:20 2019.