Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556798/Gau-16785.inp" -scrdir="/scratch/webmo-13362/556798/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16786. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) 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=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; ------------------------- C6H6NBr 4-bromoaniline Cs ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 N 5 B7 4 A6 3 D5 0 H 8 B8 5 A7 4 D6 0 H 8 B9 5 A8 4 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 Br 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.39315 B2 1.39315 B3 1.39242 B4 1.40546 B5 1.40546 B6 1.08759 B7 1.39699 B8 1.01248 B9 1.01248 B10 1.08759 B11 1.08481 B12 1.91546 B13 1.08481 A1 120.44256 A2 119.69604 A3 120.88754 A4 118.39026 A5 119.6454 A6 120.77376 A7 115.01219 A8 115.01219 A9 119.46626 A10 120.17002 A11 119.77866 A12 120.17002 D1 0.05739 D2 -0.03629 D3 0.01521 D4 -179.68772 D5 -177.13798 D6 -157.18573 D7 -25.72917 D8 -179.70938 D9 179.90816 D10 179.81067 D11 -179.90816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 estimate D2E/DX2 ! ! R2 R(1,6) 1.3924 estimate D2E/DX2 ! ! R3 R(1,14) 1.0848 estimate D2E/DX2 ! ! R4 R(2,3) 1.3931 estimate D2E/DX2 ! ! R5 R(2,13) 1.9155 estimate D2E/DX2 ! ! R6 R(3,4) 1.3924 estimate D2E/DX2 ! ! R7 R(3,12) 1.0848 estimate D2E/DX2 ! ! R8 R(4,5) 1.4055 estimate D2E/DX2 ! ! R9 R(4,11) 1.0876 estimate D2E/DX2 ! ! R10 R(5,6) 1.4055 estimate D2E/DX2 ! ! R11 R(5,8) 1.397 estimate D2E/DX2 ! ! R12 R(6,7) 1.0876 estimate D2E/DX2 ! ! R13 R(8,9) 1.0125 estimate D2E/DX2 ! ! R14 R(8,10) 1.0125 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.696 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.17 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.1338 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4426 estimate D2E/DX2 ! ! A5 A(1,2,13) 119.7787 estimate D2E/DX2 ! ! A6 A(3,2,13) 119.7787 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.696 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.17 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.1338 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.8875 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.4663 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.6454 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.3903 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.7738 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.7738 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.8875 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.4663 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.6454 estimate D2E/DX2 ! ! A19 A(5,8,9) 115.0122 estimate D2E/DX2 ! ! A20 A(5,8,10) 115.0122 estimate D2E/DX2 ! ! A21 A(9,8,10) 111.4032 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0574 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 179.8107 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -179.9082 estimate D2E/DX2 ! ! D4 D(14,1,2,13) -0.0401 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0363 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.7094 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 179.8871 estimate D2E/DX2 ! ! D8 D(14,1,6,7) -0.4398 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0574 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 179.9082 estimate D2E/DX2 ! ! D11 D(13,2,3,4) -179.8107 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 0.0401 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0363 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.7094 estimate D2E/DX2 ! ! D15 D(12,3,4,5) -179.8871 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 0.4398 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0152 estimate D2E/DX2 ! ! D18 D(3,4,5,8) -177.138 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 179.6877 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 2.5345 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.0152 estimate D2E/DX2 ! ! D22 D(4,5,6,7) -179.6877 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 177.138 estimate D2E/DX2 ! ! D24 D(8,5,6,7) -2.5345 estimate D2E/DX2 ! ! D25 D(4,5,8,9) -157.1857 estimate D2E/DX2 ! ! D26 D(4,5,8,10) -25.7292 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 25.7292 estimate D2E/DX2 ! ! D28 D(6,5,8,10) 157.1857 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 1.393146 3 6 0 1.201083 0.000000 2.099017 4 6 0 2.408637 0.001211 1.405726 5 6 0 2.433807 0.001674 0.000492 6 6 0 1.209549 0.001211 -0.689804 7 1 0 1.205198 -0.003596 -1.777371 8 7 0 3.645252 -0.057043 -0.692712 9 1 0 3.614830 0.301792 -1.638978 10 1 0 4.445649 0.301792 -0.187036 11 1 0 3.344064 -0.003596 1.960518 12 1 0 1.195924 0.001503 3.183811 13 35 0 -1.662520 0.003828 2.344460 14 1 0 -0.937855 0.001503 -0.545189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393146 0.000000 3 C 2.418362 1.393146 0.000000 4 C 2.788835 2.408670 1.392422 0.000000 5 C 2.433807 2.804087 2.433807 1.405459 0.000000 6 C 1.392422 2.408670 2.788835 2.414344 1.405459 7 H 2.147455 3.391857 3.876392 3.402997 2.161088 8 N 3.710925 4.200229 3.710925 2.436401 1.396989 9 H 3.980493 4.727774 4.459805 3.288688 2.042730 10 H 4.459805 4.727774 3.980493 2.603201 2.042730 11 H 3.876392 3.391857 2.147455 1.087586 2.161088 12 H 3.401013 2.153304 1.084807 2.152268 3.415534 13 Br 2.874105 1.915460 2.874105 4.177984 4.719543 14 H 1.084807 2.153304 3.401013 3.873639 3.415534 6 7 8 9 10 6 C 0.000000 7 H 1.087586 0.000000 8 N 2.436401 2.670806 0.000000 9 H 2.603201 2.432846 1.012475 0.000000 10 H 3.288688 3.622561 1.012475 1.672840 0.000000 11 H 3.402997 4.306572 2.670806 3.622561 2.432846 12 H 3.873639 4.961192 4.585855 5.403755 4.691854 13 Br 4.177984 5.021290 6.115600 6.618685 6.618685 14 H 2.152268 2.472039 4.585855 4.691854 5.403755 11 12 13 14 11 H 0.000000 12 H 2.472039 0.000000 13 Br 5.021290 2.979130 0.000000 14 H 4.961192 4.296330 2.979130 0.000000 Stoichiometry C6H6BrN Framework group CS[SG(C2BrN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004589 0.366633 1.209181 2 6 0 -0.003987 -0.325275 0.000000 3 6 0 -0.004589 0.366633 -1.209181 4 6 0 -0.004589 1.759054 -1.207172 5 6 0 -0.004753 2.478812 -0.000000 6 6 0 -0.004589 1.759054 1.207172 7 1 0 -0.009863 2.295415 2.153286 8 7 0 -0.064684 3.874515 -0.000000 9 1 0 0.293765 4.318387 0.836420 10 1 0 0.293765 4.318387 -0.836420 11 1 0 -0.009863 2.295415 -2.153286 12 1 0 -0.002613 -0.176608 -2.148165 13 35 0 0.001508 -2.240727 0.000000 14 1 0 -0.002613 -0.176608 2.148165 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5934732 0.6307970 0.5671603 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 56 symmetry adapted basis functions of A" symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 519.7667076576 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.004589 0.366633 1.209181 2 C 2 1.9255 1.100 -0.003987 -0.325275 0.000000 3 C 3 1.9255 1.100 -0.004589 0.366633 -1.209181 4 C 4 1.9255 1.100 -0.004589 1.759054 -1.207172 5 C 5 1.9255 1.100 -0.004753 2.478812 -0.000000 6 C 6 1.9255 1.100 -0.004589 1.759054 1.207172 7 H 7 1.4430 1.100 -0.009863 2.295415 2.153286 8 N 8 1.8300 1.100 -0.064684 3.874515 -0.000000 9 H 9 1.4430 1.100 0.293765 4.318387 0.836420 10 H 10 1.4430 1.100 0.293765 4.318387 -0.836420 11 H 11 1.4430 1.100 -0.009863 2.295415 -2.153286 12 H 12 1.4430 1.100 -0.002613 -0.176608 -2.148165 13 Br 13 2.0945 1.100 0.001508 -2.240727 0.000000 14 H 14 1.4430 1.100 -0.002613 -0.176608 2.148165 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.35D-04 NBF= 91 56 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 91 56 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 (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=88901710. 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. Inv3: Mode=1 IEnd= 5746368. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1365. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 468 108. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1365. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 688 53. EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.00864 SCF Done: E(RB3LYP) = -2858.71468010 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.91143 -61.87323 -56.39447 -56.39051 -56.39039 Alpha occ. eigenvalues -- -14.34134 -10.23662 -10.23615 -10.20157 -10.20157 Alpha occ. eigenvalues -- -10.19257 -10.19257 -8.58464 -6.53829 -6.52596 Alpha occ. eigenvalues -- -6.52584 -2.65406 -2.65051 -2.65043 -2.64059 Alpha occ. eigenvalues -- -2.64059 -0.92034 -0.85830 -0.78834 -0.75466 Alpha occ. eigenvalues -- -0.70762 -0.62343 -0.59350 -0.52520 -0.51226 Alpha occ. eigenvalues -- -0.46672 -0.43945 -0.43672 -0.42666 -0.39430 Alpha occ. eigenvalues -- -0.36406 -0.35364 -0.34029 -0.28901 -0.28443 Alpha occ. eigenvalues -- -0.26007 -0.20623 Alpha virt. eigenvalues -- -0.00956 0.00489 0.00825 0.09400 0.12175 Alpha virt. eigenvalues -- 0.12768 0.15654 0.16926 0.17491 0.19516 Alpha virt. eigenvalues -- 0.22623 0.27128 0.28162 0.32269 0.32919 Alpha virt. eigenvalues -- 0.34653 0.42783 0.44221 0.46115 0.46202 Alpha virt. eigenvalues -- 0.46240 0.48342 0.48643 0.53095 0.53514 Alpha virt. eigenvalues -- 0.55498 0.56561 0.58751 0.59212 0.59311 Alpha virt. eigenvalues -- 0.60597 0.62798 0.63137 0.66350 0.70118 Alpha virt. eigenvalues -- 0.71546 0.73012 0.77332 0.78981 0.81809 Alpha virt. eigenvalues -- 0.82325 0.84566 0.87421 0.87480 0.89646 Alpha virt. eigenvalues -- 0.90863 0.92393 0.96820 0.99750 1.00472 Alpha virt. eigenvalues -- 1.02888 1.06899 1.12962 1.17828 1.19294 Alpha virt. eigenvalues -- 1.24529 1.26138 1.33378 1.37914 1.43632 Alpha virt. eigenvalues -- 1.44188 1.46711 1.50368 1.51433 1.55487 Alpha virt. eigenvalues -- 1.57758 1.76330 1.77971 1.83291 1.85000 Alpha virt. eigenvalues -- 1.89555 1.92832 1.96817 1.96883 2.05535 Alpha virt. eigenvalues -- 2.07733 2.08548 2.13195 2.17427 2.18411 Alpha virt. eigenvalues -- 2.23618 2.26683 2.30251 2.43531 2.44172 Alpha virt. eigenvalues -- 2.47083 2.57493 2.60500 2.65965 2.67748 Alpha virt. eigenvalues -- 2.74221 2.75348 2.82752 2.88031 3.07874 Alpha virt. eigenvalues -- 3.38068 3.83557 4.06967 4.10755 4.10957 Alpha virt. eigenvalues -- 4.32017 4.34655 4.68032 8.60482 72.78627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.948218 0.526311 -0.035083 -0.044291 -0.015002 0.515170 2 C 0.526311 4.824052 0.526311 -0.035590 -0.031745 -0.035590 3 C -0.035083 0.526311 4.948218 0.515170 -0.015002 -0.044291 4 C -0.044291 -0.035590 0.515170 5.007457 0.533714 -0.047864 5 C -0.015002 -0.031745 -0.015002 0.533714 4.487361 0.533714 6 C 0.515170 -0.035590 -0.044291 -0.047864 0.533714 5.007457 7 H -0.037402 0.004110 0.000416 0.005454 -0.040416 0.355388 8 N 0.004928 0.000535 0.004928 -0.070389 0.320835 -0.070389 9 H -0.000001 0.000002 -0.000147 0.004970 -0.022170 -0.007550 10 H -0.000147 0.000002 -0.000001 -0.007550 -0.022170 0.004970 11 H 0.000416 0.004110 -0.037402 0.355388 -0.040416 0.005454 12 H 0.005143 -0.043898 0.359228 -0.035328 0.003507 0.000481 13 Br -0.057930 0.241813 -0.057930 0.005329 0.000326 0.005329 14 H 0.359228 -0.043898 0.005143 0.000481 0.003507 -0.035328 7 8 9 10 11 12 1 C -0.037402 0.004928 -0.000001 -0.000147 0.000416 0.005143 2 C 0.004110 0.000535 0.000002 0.000002 0.004110 -0.043898 3 C 0.000416 0.004928 -0.000147 -0.000001 -0.037402 0.359228 4 C 0.005454 -0.070389 0.004970 -0.007550 0.355388 -0.035328 5 C -0.040416 0.320835 -0.022170 -0.022170 -0.040416 0.003507 6 C 0.355388 -0.070389 -0.007550 0.004970 0.005454 0.000481 7 H 0.567877 -0.006980 0.004773 -0.000098 -0.000169 0.000014 8 N -0.006980 7.001063 0.314977 0.314977 -0.006980 -0.000103 9 H 0.004773 0.314977 0.385648 -0.027187 -0.000098 0.000003 10 H -0.000098 0.314977 -0.027187 0.385648 0.004773 -0.000007 11 H -0.000169 -0.006980 -0.000098 0.004773 0.567877 -0.005675 12 H 0.000014 -0.000103 0.000003 -0.000007 -0.005675 0.556368 13 Br -0.000137 0.000001 -0.000000 -0.000000 -0.000137 -0.002319 14 H -0.005675 -0.000103 -0.000007 0.000003 0.000014 -0.000163 13 14 1 C -0.057930 0.359228 2 C 0.241813 -0.043898 3 C -0.057930 0.005143 4 C 0.005329 0.000481 5 C 0.000326 0.003507 6 C 0.005329 -0.035328 7 H -0.000137 -0.005675 8 N 0.000001 -0.000103 9 H -0.000000 -0.000007 10 H -0.000000 0.000003 11 H -0.000137 0.000014 12 H -0.002319 -0.000163 13 Br 35.039842 -0.002319 14 H -0.002319 0.556368 Mulliken charges: 1 1 C -0.169558 2 C 0.063473 3 C -0.169558 4 C -0.186951 5 C 0.303956 6 C -0.186951 7 H 0.152844 8 N -0.807300 9 H 0.346787 10 H 0.346787 11 H 0.152844 12 H 0.162747 13 Br -0.171869 14 H 0.162747 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006811 2 C 0.063473 3 C -0.006811 4 C -0.034106 5 C 0.303956 6 C -0.034106 8 N -0.113726 13 Br -0.171869 Electronic spatial extent (au): = 1762.2394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3064 Y= 4.3003 Z= 0.0000 Tot= 4.4944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7603 YY= -46.0863 ZZ= -51.5019 XY= 5.7842 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3108 YY= 7.3632 ZZ= 1.9476 XY= 5.7842 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2403 YYY= 6.4262 ZZZ= -0.0000 XYY= 25.6974 XXY= -25.5940 XXZ= 0.0000 XZZ= 0.8945 YZZ= -6.0089 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.9608 YYYY= -1303.1011 ZZZZ= -284.9503 XXXY= 3.9045 XXXZ= -0.0000 YYYX= 112.9233 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -307.7552 XXZZ= -69.4127 YYZZ= -278.7133 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 3.6714 N-N= 5.197667076576D+02 E-N=-7.839257632462D+03 KE= 2.840216259881D+03 Symmetry A' KE= 2.380280480612D+03 Symmetry A" KE= 4.599357792699D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001209749 -0.000061317 -0.000362988 2 6 0.002203998 0.000044169 -0.001261155 3 6 -0.000300003 -0.000061317 0.001226886 4 6 0.000595418 -0.000276243 0.001878431 5 6 0.004105970 0.000437904 -0.002349486 6 6 -0.001317783 -0.000276243 -0.001465085 7 1 -0.000084865 0.000229084 0.000379014 8 7 -0.003033170 -0.001380733 0.001735617 9 1 0.000163326 0.000544946 -0.000493661 10 1 0.000508357 0.000544946 0.000109315 11 1 -0.000369761 0.000229084 -0.000118871 12 1 0.000508110 0.000020682 0.000185009 13 35 -0.001867791 -0.000015642 0.001068773 14 1 0.000097943 0.000020682 -0.000531800 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105970 RMS 0.001205293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002705273 RMS 0.000639617 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01732 0.01940 0.02039 0.02094 0.02109 Eigenvalues --- 0.02152 0.02179 0.02182 0.02184 0.02185 Eigenvalues --- 0.04360 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17516 0.22000 0.22969 Eigenvalues --- 0.23994 0.24967 0.25000 0.35093 0.35093 Eigenvalues --- 0.35420 0.35420 0.41738 0.41958 0.45273 Eigenvalues --- 0.45561 0.45561 0.45957 0.46123 0.46801 Eigenvalues --- 0.46900 RFO step: Lambda=-9.10014818D-05 EMin= 1.73160861D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00311192 RMS(Int)= 0.00000669 Iteration 2 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 ClnCor: largest displacement from symmetrization is 9.15D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63266 0.00105 0.00000 0.00218 0.00218 2.63484 R2 2.63130 0.00033 0.00000 0.00070 0.00070 2.63199 R3 2.04999 0.00018 0.00000 0.00052 0.00052 2.05050 R4 2.63266 0.00105 0.00000 0.00218 0.00218 2.63484 R5 3.61969 0.00215 0.00000 0.01228 0.01228 3.63197 R6 2.63130 0.00033 0.00000 0.00070 0.00070 2.63199 R7 2.04999 0.00018 0.00000 0.00052 0.00052 2.05050 R8 2.65593 0.00193 0.00000 0.00438 0.00438 2.66032 R9 2.05524 -0.00038 0.00000 -0.00108 -0.00108 2.05416 R10 2.65593 0.00193 0.00000 0.00438 0.00438 2.66032 R11 2.63993 -0.00271 0.00000 -0.00586 -0.00586 2.63406 R12 2.05524 -0.00038 0.00000 -0.00108 -0.00108 2.05416 R13 1.91330 0.00065 0.00000 0.00142 0.00142 1.91472 R14 1.91330 0.00065 0.00000 0.00142 0.00142 1.91472 A1 2.08909 -0.00032 0.00000 -0.00152 -0.00152 2.08757 A2 2.09736 0.00068 0.00000 0.00402 0.00402 2.10138 A3 2.09673 -0.00036 0.00000 -0.00250 -0.00250 2.09423 A4 2.10212 0.00078 0.00000 0.00293 0.00293 2.10505 A5 2.09053 -0.00039 0.00000 -0.00147 -0.00147 2.08907 A6 2.09053 -0.00039 0.00000 -0.00147 -0.00147 2.08907 A7 2.08909 -0.00032 0.00000 -0.00152 -0.00152 2.08757 A8 2.09736 0.00068 0.00000 0.00402 0.00402 2.10138 A9 2.09673 -0.00036 0.00000 -0.00250 -0.00250 2.09423 A10 2.10989 -0.00002 0.00000 0.00014 0.00013 2.11002 A11 2.08508 -0.00008 0.00000 -0.00061 -0.00062 2.08446 A12 2.08821 0.00010 0.00000 0.00050 0.00049 2.08870 A13 2.06630 -0.00010 0.00000 -0.00016 -0.00016 2.06614 A14 2.10790 0.00005 0.00000 -0.00001 -0.00001 2.10789 A15 2.10790 0.00005 0.00000 -0.00001 -0.00001 2.10789 A16 2.10989 -0.00002 0.00000 0.00014 0.00013 2.11002 A17 2.08508 -0.00008 0.00000 -0.00061 -0.00062 2.08446 A18 2.08821 0.00010 0.00000 0.00050 0.00049 2.08870 A19 2.00734 -0.00001 0.00000 -0.00177 -0.00178 2.00556 A20 2.00734 -0.00001 0.00000 -0.00177 -0.00178 2.00556 A21 1.94435 -0.00029 0.00000 -0.00431 -0.00433 1.94002 D1 -0.00100 0.00001 0.00000 0.00064 0.00064 -0.00036 D2 3.13829 -0.00000 0.00000 -0.00007 -0.00007 3.13822 D3 -3.13999 0.00004 0.00000 0.00193 0.00193 -3.13806 D4 -0.00070 0.00003 0.00000 0.00122 0.00122 0.00052 D5 0.00063 0.00000 0.00000 0.00005 0.00005 0.00068 D6 3.13652 0.00008 0.00000 0.00384 0.00384 3.14036 D7 3.13962 -0.00003 0.00000 -0.00123 -0.00122 3.13840 D8 -0.00768 0.00005 0.00000 0.00257 0.00257 -0.00511 D9 0.00100 -0.00001 0.00000 -0.00064 -0.00064 0.00036 D10 3.13999 -0.00004 0.00000 -0.00193 -0.00193 3.13806 D11 -3.13829 0.00000 0.00000 0.00007 0.00007 -3.13822 D12 0.00070 -0.00003 0.00000 -0.00122 -0.00122 -0.00052 D13 -0.00063 -0.00000 0.00000 -0.00005 -0.00005 -0.00068 D14 -3.13652 -0.00008 0.00000 -0.00384 -0.00384 -3.14036 D15 -3.13962 0.00003 0.00000 0.00123 0.00122 -3.13840 D16 0.00768 -0.00005 0.00000 -0.00257 -0.00257 0.00511 D17 0.00027 0.00002 0.00000 0.00072 0.00072 0.00098 D18 -3.09164 0.00009 0.00000 0.00473 0.00472 -3.08692 D19 3.13614 0.00010 0.00000 0.00452 0.00452 3.14066 D20 0.04424 0.00017 0.00000 0.00852 0.00852 0.05276 D21 -0.00027 -0.00002 0.00000 -0.00072 -0.00072 -0.00098 D22 -3.13614 -0.00010 0.00000 -0.00452 -0.00452 -3.14066 D23 3.09164 -0.00009 0.00000 -0.00473 -0.00472 3.08692 D24 -0.04424 -0.00017 0.00000 -0.00852 -0.00852 -0.05276 D25 -2.74341 0.00018 0.00000 0.00304 0.00303 -2.74038 D26 -0.44906 -0.00026 0.00000 -0.00714 -0.00714 -0.45620 D27 0.44906 0.00026 0.00000 0.00714 0.00714 0.45620 D28 2.74341 -0.00018 0.00000 -0.00304 -0.00303 2.74038 Item Value Threshold Converged? Maximum Force 0.002705 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.008541 0.001800 NO RMS Displacement 0.003110 0.001200 NO Predicted change in Energy=-4.551709D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000830 -0.000485 -0.001845 2 6 0 0.001213 -0.001250 1.392452 3 6 0 1.202254 -0.000485 2.100668 4 6 0 2.410087 0.001493 1.407125 5 6 0 2.435410 0.001909 -0.000425 6 6 0 1.209077 0.001493 -0.691764 7 1 0 1.204111 0.000918 -1.778765 8 7 0 3.643978 -0.061562 -0.691983 9 1 0 3.614005 0.300616 -1.637795 10 1 0 4.444212 0.300616 -0.186923 11 1 0 3.344716 0.000918 1.962163 12 1 0 1.199861 0.002222 3.185741 13 35 0 -1.666948 0.001657 2.346994 14 1 0 -0.937525 0.002222 -0.549562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394299 0.000000 3 C 2.422390 1.394299 0.000000 4 C 2.792441 2.408921 1.392791 0.000000 5 C 2.436241 2.804538 2.436241 1.407778 0.000000 6 C 1.392791 2.408921 2.792441 2.418214 1.407778 7 H 2.146935 3.391694 3.879434 3.406505 2.163005 8 N 3.710074 4.197409 3.710074 2.435717 1.393886 9 H 3.979199 4.725017 4.459071 3.287922 2.039434 10 H 4.459071 4.725017 3.979199 2.601562 2.039434 11 H 3.879434 3.391694 2.146935 1.087013 2.163005 12 H 3.406226 2.157002 1.085080 2.151308 3.417344 13 Br 2.879757 1.921958 2.879757 4.183966 4.726491 14 H 1.085080 2.157002 3.406226 3.877516 3.417344 6 7 8 9 10 6 C 0.000000 7 H 1.087013 0.000000 8 N 2.435717 2.671694 0.000000 9 H 2.601562 2.432546 1.013229 0.000000 10 H 3.287922 3.622434 1.013229 1.671608 0.000000 11 H 3.406505 4.310073 2.671694 3.622434 2.432546 12 H 3.877516 4.964509 4.584160 5.402188 4.689319 13 Br 4.183966 5.026418 6.119258 6.622416 6.622416 14 H 2.151308 2.469321 4.584160 4.689319 5.402188 11 12 13 14 11 H 0.000000 12 H 2.469321 0.000000 13 Br 5.026418 2.986988 0.000000 14 H 4.964509 4.303593 2.986988 0.000000 Stoichiometry C6H6BrN Framework group CS[SG(C2BrN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003992 0.368714 1.211195 2 6 0 -0.003776 -0.321993 -0.000000 3 6 0 -0.003992 0.368714 -1.211195 4 6 0 -0.003992 1.761504 -1.209107 5 6 0 -0.004599 2.482544 0.000000 6 6 0 -0.003992 1.761504 1.209107 7 1 0 -0.005326 2.297053 2.155037 8 7 0 -0.070048 3.874893 0.000000 9 1 0 0.291500 4.319131 0.835804 10 1 0 0.291500 4.319131 -0.835804 11 1 0 -0.005326 2.297053 -2.155037 12 1 0 -0.000516 -0.172262 -2.151796 13 35 0 0.001859 -2.243943 -0.000000 14 1 0 -0.000516 -0.172262 2.151796 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5762322 0.6295119 0.5659512 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 56 symmetry adapted basis functions of A" symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 519.1533031679 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.003992 0.368714 1.211195 2 C 2 1.9255 1.100 -0.003776 -0.321993 -0.000000 3 C 3 1.9255 1.100 -0.003992 0.368714 -1.211195 4 C 4 1.9255 1.100 -0.003992 1.761504 -1.209107 5 C 5 1.9255 1.100 -0.004599 2.482544 0.000000 6 C 6 1.9255 1.100 -0.003992 1.761504 1.209107 7 H 7 1.4430 1.100 -0.005326 2.297053 2.155037 8 N 8 1.8300 1.100 -0.070048 3.874893 0.000000 9 H 9 1.4430 1.100 0.291500 4.319131 0.835804 10 H 10 1.4430 1.100 0.291500 4.319131 -0.835804 11 H 11 1.4430 1.100 -0.005326 2.297053 -2.155037 12 H 12 1.4430 1.100 -0.000516 -0.172262 -2.151796 13 Br 13 2.0945 1.100 0.001859 -2.243943 -0.000000 14 H 14 1.4430 1.100 -0.000516 -0.172262 2.151796 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.40D-04 NBF= 91 56 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 91 56 Initial guess from the checkpoint file: "/scratch/webmo-13362/556798/Gau-16786.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000191 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=88901710. 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. Inv3: Mode=1 IEnd= 5746368. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 407. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1374 1246. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 407. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 929 443. Error on total polarization charges = 0.00864 SCF Done: E(RB3LYP) = -2858.71472882 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000510938 0.000040530 0.000488159 2 6 0.000988335 -0.000017714 -0.000565537 3 6 -0.000679739 0.000040530 0.000193162 4 6 -0.000226667 -0.000029594 0.000025019 5 6 0.000623776 -0.000098564 -0.000356932 6 6 -0.000136416 -0.000029594 0.000182742 7 1 0.000041668 0.000042953 0.000011409 8 7 -0.000614647 -0.000244550 0.000351708 9 1 0.000187504 0.000145301 -0.000156956 10 1 0.000230321 0.000145301 -0.000082128 11 1 0.000011277 0.000042953 -0.000041704 12 1 0.000071231 -0.000006423 -0.000068088 13 35 -0.000080496 -0.000024705 0.000046061 14 1 0.000094792 -0.000006423 -0.000026913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988335 RMS 0.000296414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507180 RMS 0.000139808 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.87D-05 DEPred=-4.55D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 5.0454D-01 8.1529D-02 Trust test= 1.07D+00 RLast= 2.72D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01732 0.01948 0.02008 0.02094 0.02097 Eigenvalues --- 0.02151 0.02179 0.02183 0.02184 0.02187 Eigenvalues --- 0.04360 0.14932 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16149 0.17493 0.22000 0.22455 Eigenvalues --- 0.23990 0.24961 0.25000 0.35068 0.35093 Eigenvalues --- 0.35420 0.35478 0.39677 0.41971 0.44897 Eigenvalues --- 0.45275 0.45561 0.45782 0.46801 0.46877 Eigenvalues --- 0.51296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.02968973D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16103 -0.16103 Iteration 1 RMS(Cart)= 0.00090931 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000065 ClnCor: largest displacement from symmetrization is 3.11D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63484 -0.00051 0.00035 -0.00146 -0.00111 2.63373 R2 2.63199 0.00007 0.00011 0.00008 0.00019 2.63218 R3 2.05050 -0.00007 0.00008 -0.00027 -0.00018 2.05032 R4 2.63484 -0.00051 0.00035 -0.00146 -0.00111 2.63373 R5 3.63197 0.00009 0.00198 -0.00080 0.00118 3.63315 R6 2.63199 0.00007 0.00011 0.00008 0.00019 2.63218 R7 2.05050 -0.00007 0.00008 -0.00027 -0.00018 2.05032 R8 2.66032 0.00010 0.00071 -0.00020 0.00051 2.66082 R9 2.05416 -0.00001 -0.00017 0.00008 -0.00009 2.05407 R10 2.66032 0.00010 0.00071 -0.00020 0.00051 2.66082 R11 2.63406 -0.00023 -0.00094 0.00012 -0.00082 2.63324 R12 2.05416 -0.00001 -0.00017 0.00008 -0.00009 2.05407 R13 1.91472 0.00019 0.00023 0.00030 0.00052 1.91525 R14 1.91472 0.00019 0.00023 0.00030 0.00052 1.91525 A1 2.08757 -0.00014 -0.00024 -0.00062 -0.00086 2.08671 A2 2.10138 0.00014 0.00065 0.00044 0.00108 2.10246 A3 2.09423 -0.00000 -0.00040 0.00018 -0.00022 2.09401 A4 2.10505 0.00036 0.00047 0.00105 0.00152 2.10657 A5 2.08907 -0.00018 -0.00024 -0.00053 -0.00076 2.08830 A6 2.08907 -0.00018 -0.00024 -0.00053 -0.00076 2.08830 A7 2.08757 -0.00014 -0.00024 -0.00062 -0.00086 2.08671 A8 2.10138 0.00014 0.00065 0.00044 0.00108 2.10246 A9 2.09423 -0.00000 -0.00040 0.00018 -0.00022 2.09401 A10 2.11002 0.00010 0.00002 0.00058 0.00060 2.11062 A11 2.08446 -0.00001 -0.00010 0.00006 -0.00004 2.08443 A12 2.08870 -0.00009 0.00008 -0.00064 -0.00056 2.08814 A13 2.06614 -0.00028 -0.00003 -0.00097 -0.00099 2.06515 A14 2.10789 0.00014 -0.00000 0.00051 0.00051 2.10840 A15 2.10789 0.00014 -0.00000 0.00051 0.00051 2.10840 A16 2.11002 0.00010 0.00002 0.00058 0.00060 2.11062 A17 2.08446 -0.00001 -0.00010 0.00006 -0.00004 2.08443 A18 2.08870 -0.00009 0.00008 -0.00064 -0.00056 2.08814 A19 2.00556 0.00016 -0.00029 0.00107 0.00078 2.00634 A20 2.00556 0.00016 -0.00029 0.00107 0.00078 2.00634 A21 1.94002 -0.00025 -0.00070 -0.00146 -0.00216 1.93786 D1 -0.00036 0.00002 0.00010 0.00110 0.00120 0.00084 D2 3.13822 0.00002 -0.00001 0.00108 0.00107 3.13929 D3 -3.13806 0.00001 0.00031 0.00040 0.00072 -3.13734 D4 0.00052 0.00001 0.00020 0.00039 0.00058 0.00110 D5 0.00068 -0.00000 0.00001 -0.00009 -0.00008 0.00060 D6 3.14036 0.00001 0.00062 0.00006 0.00068 3.14104 D7 3.13840 0.00001 -0.00020 0.00060 0.00041 3.13880 D8 -0.00511 0.00002 0.00041 0.00076 0.00117 -0.00394 D9 0.00036 -0.00002 -0.00010 -0.00110 -0.00120 -0.00084 D10 3.13806 -0.00001 -0.00031 -0.00040 -0.00072 3.13734 D11 -3.13822 -0.00002 0.00001 -0.00108 -0.00107 -3.13929 D12 -0.00052 -0.00001 -0.00020 -0.00039 -0.00058 -0.00110 D13 -0.00068 0.00000 -0.00001 0.00009 0.00008 -0.00060 D14 -3.14036 -0.00001 -0.00062 -0.00006 -0.00068 -3.14104 D15 -3.13840 -0.00001 0.00020 -0.00060 -0.00041 -3.13880 D16 0.00511 -0.00002 -0.00041 -0.00076 -0.00117 0.00394 D17 0.00098 0.00002 0.00012 0.00089 0.00100 0.00199 D18 -3.08692 0.00000 0.00076 -0.00031 0.00045 -3.08647 D19 3.14066 0.00003 0.00073 0.00104 0.00177 -3.14076 D20 0.05276 0.00001 0.00137 -0.00016 0.00121 0.05397 D21 -0.00098 -0.00002 -0.00012 -0.00089 -0.00100 -0.00199 D22 -3.14066 -0.00003 -0.00073 -0.00104 -0.00177 3.14076 D23 3.08692 -0.00000 -0.00076 0.00031 -0.00045 3.08647 D24 -0.05276 -0.00001 -0.00137 0.00016 -0.00121 -0.05397 D25 -2.74038 0.00003 0.00049 0.00060 0.00109 -2.73929 D26 -0.45620 -0.00002 -0.00115 0.00059 -0.00056 -0.45676 D27 0.45620 0.00002 0.00115 -0.00059 0.00056 0.45676 D28 2.74038 -0.00003 -0.00049 -0.00060 -0.00109 2.73929 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.003564 0.001800 NO RMS Displacement 0.000910 0.001200 YES Predicted change in Energy=-2.514967D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001272 -0.000116 -0.001609 2 6 0 0.001832 -0.001535 1.392098 3 6 0 1.201827 -0.000116 2.100929 4 6 0 2.409677 0.001729 1.407214 5 6 0 2.435704 0.001456 -0.000594 6 6 0 1.208793 0.001729 -0.691455 7 1 0 1.203895 0.002314 -1.778410 8 7 0 3.643869 -0.062643 -0.691921 9 1 0 3.614985 0.299945 -1.637908 10 1 0 4.444805 0.299945 -0.187711 11 1 0 3.344300 0.002314 1.962169 12 1 0 1.199783 0.002745 3.185906 13 35 0 -1.666871 -0.000229 2.346950 14 1 0 -0.937707 0.002745 -0.549577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393711 0.000000 3 C 2.422418 1.393711 0.000000 4 C 2.792393 2.407895 1.392892 0.000000 5 C 2.436976 2.804163 2.436976 1.408048 0.000000 6 C 1.392892 2.407895 2.792393 2.417961 1.408048 7 H 2.146964 3.390736 3.879340 3.406187 2.162865 8 N 3.710457 4.196582 3.710457 2.435927 1.393451 9 H 3.980555 4.725113 4.460075 3.288535 2.039754 10 H 4.460075 4.725113 3.980555 2.602780 2.039754 11 H 3.879340 3.390736 2.146964 1.086966 2.162865 12 H 3.406287 2.157047 1.084983 2.151184 3.417789 13 Br 2.879228 1.922581 2.879228 4.183463 4.726742 14 H 1.084983 2.157047 3.406287 3.877372 3.417789 6 7 8 9 10 6 C 0.000000 7 H 1.086966 0.000000 8 N 2.435927 2.671732 0.000000 9 H 2.602780 2.433451 1.013506 0.000000 10 H 3.288535 3.622486 1.013506 1.670829 0.000000 11 H 3.406187 4.309671 2.671732 3.622486 2.433451 12 H 3.877372 4.964318 4.584253 5.402843 4.690394 13 Br 4.183463 5.025923 6.119036 6.623232 6.623232 14 H 2.151184 2.469107 4.584253 4.690394 5.402843 11 12 13 14 11 H 0.000000 12 H 2.469107 0.000000 13 Br 5.025923 2.986898 0.000000 14 H 4.964318 4.303800 2.986898 0.000000 Stoichiometry C6H6BrN Framework group CS[SG(C2BrN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002775 0.368233 1.211209 2 6 0 -0.003280 -0.321261 -0.000000 3 6 0 -0.002775 0.368233 -1.211209 4 6 0 -0.002775 1.761123 -1.208980 5 6 0 -0.004005 2.482902 0.000000 6 6 0 -0.002775 1.761123 1.208980 7 1 0 -0.002900 2.296709 2.154836 8 7 0 -0.069948 3.874791 0.000000 9 1 0 0.292050 4.320027 0.835415 10 1 0 0.292050 4.320027 -0.835415 11 1 0 -0.002900 2.296709 -2.154836 12 1 0 0.000802 -0.172393 -2.151900 13 35 0 0.000573 -2.243838 -0.000000 14 1 0 0.000802 -0.172393 2.151900 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5767010 0.6295597 0.5659960 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 56 symmetry adapted basis functions of A" symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 519.1631109190 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.002775 0.368233 1.211209 2 C 2 1.9255 1.100 -0.003280 -0.321261 -0.000000 3 C 3 1.9255 1.100 -0.002775 0.368233 -1.211209 4 C 4 1.9255 1.100 -0.002775 1.761123 -1.208980 5 C 5 1.9255 1.100 -0.004005 2.482902 0.000000 6 C 6 1.9255 1.100 -0.002775 1.761123 1.208980 7 H 7 1.4430 1.100 -0.002900 2.296709 2.154836 8 N 8 1.8300 1.100 -0.069948 3.874791 0.000000 9 H 9 1.4430 1.100 0.292050 4.320027 0.835415 10 H 10 1.4430 1.100 0.292050 4.320027 -0.835415 11 H 11 1.4430 1.100 -0.002900 2.296709 -2.154836 12 H 12 1.4430 1.100 0.000802 -0.172393 -2.151900 13 Br 13 2.0945 1.100 0.000573 -2.243838 -0.000000 14 H 14 1.4430 1.100 0.000802 -0.172393 2.151900 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.39D-04 NBF= 91 56 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 91 56 Initial guess from the checkpoint file: "/scratch/webmo-13362/556798/Gau-16786.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000194 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=88901710. 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. Inv3: Mode=1 IEnd= 5746368. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 405. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 860 179. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 974 413. Error on total polarization charges = 0.00864 SCF Done: E(RB3LYP) = -2858.71473158 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000100330 -0.000019139 0.000075669 2 6 0.000167202 0.000014071 -0.000095675 3 6 -0.000116072 -0.000019139 0.000048159 4 6 -0.000041291 0.000004509 -0.000104477 5 6 -0.000019385 0.000008611 0.000011092 6 6 0.000069152 0.000004509 0.000088534 7 1 0.000014685 0.000001271 -0.000038321 8 7 -0.000035819 0.000000705 0.000020496 9 1 0.000016676 0.000003075 0.000012361 10 1 -0.000002208 0.000003075 -0.000020640 11 1 0.000040478 0.000001271 0.000006756 12 1 0.000009602 0.000002155 -0.000028604 13 35 -0.000032216 -0.000007131 0.000018434 14 1 0.000029525 0.000002155 0.000006215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167202 RMS 0.000049927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081680 RMS 0.000025147 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.76D-06 DEPred=-2.51D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.88D-03 DXNew= 5.0454D-01 2.0647D-02 Trust test= 1.10D+00 RLast= 6.88D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01732 0.01937 0.02007 0.02094 0.02106 Eigenvalues --- 0.02151 0.02175 0.02184 0.02184 0.02203 Eigenvalues --- 0.04361 0.13941 0.16000 0.16000 0.16000 Eigenvalues --- 0.16030 0.16120 0.17388 0.21941 0.22000 Eigenvalues --- 0.24021 0.24962 0.25000 0.35093 0.35211 Eigenvalues --- 0.35378 0.35420 0.41003 0.41971 0.44478 Eigenvalues --- 0.45276 0.45561 0.45947 0.46801 0.46897 Eigenvalues --- 0.50224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.44761890D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03539 -0.01728 -0.01811 Iteration 1 RMS(Cart)= 0.00012867 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.48D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63373 -0.00008 0.00000 -0.00019 -0.00019 2.63354 R2 2.63218 0.00002 0.00002 0.00004 0.00006 2.63225 R3 2.05032 -0.00003 0.00000 -0.00009 -0.00009 2.05023 R4 2.63373 -0.00008 0.00000 -0.00019 -0.00019 2.63354 R5 3.63315 0.00004 0.00026 0.00007 0.00033 3.63348 R6 2.63218 0.00002 0.00002 0.00004 0.00006 2.63225 R7 2.05032 -0.00003 0.00000 -0.00009 -0.00009 2.05023 R8 2.66082 -0.00007 0.00010 -0.00023 -0.00013 2.66069 R9 2.05407 0.00004 -0.00002 0.00013 0.00011 2.05417 R10 2.66082 -0.00007 0.00010 -0.00023 -0.00013 2.66069 R11 2.63324 -0.00002 -0.00014 0.00002 -0.00011 2.63313 R12 2.05407 0.00004 -0.00002 0.00013 0.00011 2.05417 R13 1.91525 -0.00001 0.00004 -0.00005 -0.00001 1.91524 R14 1.91525 -0.00001 0.00004 -0.00005 -0.00001 1.91524 A1 2.08671 -0.00003 -0.00006 -0.00010 -0.00016 2.08654 A2 2.10246 0.00002 0.00011 0.00007 0.00018 2.10264 A3 2.09401 0.00000 -0.00005 0.00003 -0.00002 2.09399 A4 2.10657 0.00004 0.00011 0.00012 0.00023 2.10680 A5 2.08830 -0.00002 -0.00005 -0.00006 -0.00011 2.08819 A6 2.08830 -0.00002 -0.00005 -0.00006 -0.00011 2.08819 A7 2.08671 -0.00003 -0.00006 -0.00010 -0.00016 2.08654 A8 2.10246 0.00002 0.00011 0.00007 0.00018 2.10264 A9 2.09401 0.00000 -0.00005 0.00003 -0.00002 2.09399 A10 2.11062 0.00001 0.00002 0.00005 0.00008 2.11069 A11 2.08443 0.00001 -0.00001 0.00008 0.00006 2.08449 A12 2.08814 -0.00002 -0.00001 -0.00013 -0.00014 2.08800 A13 2.06515 -0.00001 -0.00004 -0.00001 -0.00005 2.06510 A14 2.10840 0.00000 0.00002 0.00000 0.00002 2.10842 A15 2.10840 0.00000 0.00002 0.00000 0.00002 2.10842 A16 2.11062 0.00001 0.00002 0.00005 0.00008 2.11069 A17 2.08443 0.00001 -0.00001 0.00008 0.00006 2.08449 A18 2.08814 -0.00002 -0.00001 -0.00013 -0.00014 2.08800 A19 2.00634 0.00002 -0.00000 0.00011 0.00011 2.00645 A20 2.00634 0.00002 -0.00000 0.00011 0.00011 2.00645 A21 1.93786 -0.00002 -0.00015 -0.00006 -0.00021 1.93765 D1 0.00084 -0.00000 0.00005 -0.00022 -0.00017 0.00068 D2 3.13929 0.00000 0.00004 -0.00001 0.00003 3.13932 D3 -3.13734 -0.00000 0.00006 -0.00005 0.00001 -3.13733 D4 0.00110 0.00000 0.00004 0.00016 0.00021 0.00131 D5 0.00060 0.00000 -0.00000 0.00012 0.00012 0.00072 D6 3.14104 0.00000 0.00009 -0.00002 0.00008 3.14112 D7 3.13880 -0.00000 -0.00001 -0.00005 -0.00006 3.13875 D8 -0.00394 -0.00000 0.00009 -0.00019 -0.00010 -0.00404 D9 -0.00084 0.00000 -0.00005 0.00022 0.00017 -0.00068 D10 3.13734 0.00000 -0.00006 0.00005 -0.00001 3.13733 D11 -3.13929 -0.00000 -0.00004 0.00001 -0.00003 -3.13932 D12 -0.00110 -0.00000 -0.00004 -0.00016 -0.00021 -0.00131 D13 -0.00060 -0.00000 0.00000 -0.00012 -0.00012 -0.00072 D14 -3.14104 -0.00000 -0.00009 0.00002 -0.00008 -3.14112 D15 -3.13880 0.00000 0.00001 0.00005 0.00006 -3.13875 D16 0.00394 0.00000 -0.00009 0.00019 0.00010 0.00404 D17 0.00199 0.00000 0.00005 0.00002 0.00007 0.00205 D18 -3.08647 0.00000 0.00010 0.00020 0.00030 -3.08617 D19 -3.14076 -0.00000 0.00014 -0.00012 0.00003 -3.14073 D20 0.05397 0.00000 0.00020 0.00006 0.00026 0.05423 D21 -0.00199 -0.00000 -0.00005 -0.00002 -0.00007 -0.00205 D22 3.14076 0.00000 -0.00014 0.00012 -0.00003 3.14073 D23 3.08647 -0.00000 -0.00010 -0.00020 -0.00030 3.08617 D24 -0.05397 -0.00000 -0.00020 -0.00006 -0.00026 -0.05423 D25 -2.73929 -0.00000 0.00009 -0.00016 -0.00007 -2.73936 D26 -0.45676 -0.00000 -0.00015 -0.00002 -0.00017 -0.45693 D27 0.45676 0.00000 0.00015 0.00002 0.00017 0.45693 D28 2.73929 0.00000 -0.00009 0.00016 0.00007 2.73936 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000396 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-7.231332D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0 ! ! R3 R(1,14) 1.085 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3937 -DE/DX = -0.0001 ! ! R5 R(2,13) 1.9226 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,12) 1.085 -DE/DX = 0.0 ! ! R8 R(4,5) 1.408 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.087 -DE/DX = 0.0 ! ! R10 R(5,6) 1.408 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.3935 -DE/DX = 0.0 ! ! R12 R(6,7) 1.087 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0135 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0135 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5595 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.4623 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.978 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6976 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.6511 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.6511 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5595 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.4623 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.978 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9295 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.4288 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.6417 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.3243 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.8022 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.8022 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.9295 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.4288 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.6417 -DE/DX = 0.0 ! ! A19 A(5,8,9) 114.9551 -DE/DX = 0.0 ! ! A20 A(5,8,10) 114.9551 -DE/DX = 0.0 ! ! A21 A(9,8,10) 111.0315 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0482 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.8678 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -179.7566 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.063 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0345 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9686 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 179.8402 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) -0.2257 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0482 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 179.7566 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -179.8678 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) -0.063 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0345 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.9686 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -179.8402 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.2257 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.1138 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -176.8416 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) -179.9522 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 3.0924 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.1138 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.9522 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 176.8416 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -3.0924 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) -156.95 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) -26.1704 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 26.1704 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) 156.95 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001272 -0.000116 -0.001609 2 6 0 0.001832 -0.001535 1.392098 3 6 0 1.201827 -0.000116 2.100929 4 6 0 2.409677 0.001729 1.407214 5 6 0 2.435704 0.001456 -0.000594 6 6 0 1.208793 0.001729 -0.691455 7 1 0 1.203895 0.002314 -1.778410 8 7 0 3.643869 -0.062643 -0.691921 9 1 0 3.614985 0.299945 -1.637908 10 1 0 4.444805 0.299945 -0.187711 11 1 0 3.344300 0.002314 1.962169 12 1 0 1.199783 0.002745 3.185906 13 35 0 -1.666871 -0.000229 2.346950 14 1 0 -0.937707 0.002745 -0.549577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393711 0.000000 3 C 2.422418 1.393711 0.000000 4 C 2.792393 2.407895 1.392892 0.000000 5 C 2.436976 2.804163 2.436976 1.408048 0.000000 6 C 1.392892 2.407895 2.792393 2.417961 1.408048 7 H 2.146964 3.390736 3.879340 3.406187 2.162865 8 N 3.710457 4.196582 3.710457 2.435927 1.393451 9 H 3.980555 4.725113 4.460075 3.288535 2.039754 10 H 4.460075 4.725113 3.980555 2.602780 2.039754 11 H 3.879340 3.390736 2.146964 1.086966 2.162865 12 H 3.406287 2.157047 1.084983 2.151184 3.417789 13 Br 2.879228 1.922581 2.879228 4.183463 4.726742 14 H 1.084983 2.157047 3.406287 3.877372 3.417789 6 7 8 9 10 6 C 0.000000 7 H 1.086966 0.000000 8 N 2.435927 2.671732 0.000000 9 H 2.602780 2.433451 1.013506 0.000000 10 H 3.288535 3.622486 1.013506 1.670829 0.000000 11 H 3.406187 4.309671 2.671732 3.622486 2.433451 12 H 3.877372 4.964318 4.584253 5.402843 4.690394 13 Br 4.183463 5.025923 6.119036 6.623232 6.623232 14 H 2.151184 2.469107 4.584253 4.690394 5.402843 11 12 13 14 11 H 0.000000 12 H 2.469107 0.000000 13 Br 5.025923 2.986898 0.000000 14 H 4.964318 4.303800 2.986898 0.000000 Stoichiometry C6H6BrN Framework group CS[SG(C2BrN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002775 0.368233 1.211209 2 6 0 -0.003280 -0.321261 -0.000000 3 6 0 -0.002775 0.368233 -1.211209 4 6 0 -0.002775 1.761123 -1.208980 5 6 0 -0.004005 2.482902 0.000000 6 6 0 -0.002775 1.761123 1.208980 7 1 0 -0.002900 2.296709 2.154836 8 7 0 -0.069948 3.874791 0.000000 9 1 0 0.292050 4.320027 0.835415 10 1 0 0.292050 4.320027 -0.835415 11 1 0 -0.002900 2.296709 -2.154836 12 1 0 0.000802 -0.172393 -2.151900 13 35 0 0.000573 -2.243838 -0.000000 14 1 0 0.000802 -0.172393 2.151900 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5767010 0.6295597 0.5659960 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.91106 -61.87287 -56.39409 -56.39014 -56.39002 Alpha occ. eigenvalues -- -14.34191 -10.23721 -10.23660 -10.20197 -10.20197 Alpha occ. eigenvalues -- -10.19283 -10.19283 -8.58424 -6.53788 -6.52556 Alpha occ. eigenvalues -- -6.52545 -2.65365 -2.65010 -2.65003 -2.64020 Alpha occ. eigenvalues -- -2.64020 -0.92129 -0.85773 -0.78717 -0.75474 Alpha occ. eigenvalues -- -0.70729 -0.62323 -0.59383 -0.52548 -0.51208 Alpha occ. eigenvalues -- -0.46688 -0.43920 -0.43679 -0.42673 -0.39410 Alpha occ. eigenvalues -- -0.36331 -0.35379 -0.34022 -0.28879 -0.28460 Alpha occ. eigenvalues -- -0.26017 -0.20625 Alpha virt. eigenvalues -- -0.00977 0.00450 0.00667 0.09369 0.12173 Alpha virt. eigenvalues -- 0.12734 0.15596 0.16872 0.17482 0.19503 Alpha virt. eigenvalues -- 0.22583 0.27133 0.28198 0.32253 0.32827 Alpha virt. eigenvalues -- 0.34718 0.42791 0.44230 0.46045 0.46198 Alpha virt. eigenvalues -- 0.46249 0.48340 0.48649 0.53077 0.53429 Alpha virt. eigenvalues -- 0.55450 0.56507 0.58691 0.59055 0.59297 Alpha virt. eigenvalues -- 0.60519 0.62766 0.63103 0.66317 0.70173 Alpha virt. eigenvalues -- 0.71539 0.72788 0.77344 0.78938 0.81851 Alpha virt. eigenvalues -- 0.82249 0.84579 0.87413 0.87431 0.89544 Alpha virt. eigenvalues -- 0.90841 0.92306 0.96607 0.99629 1.00365 Alpha virt. eigenvalues -- 1.02787 1.06563 1.12969 1.17796 1.19118 Alpha virt. eigenvalues -- 1.24394 1.26025 1.33434 1.38062 1.43556 Alpha virt. eigenvalues -- 1.44037 1.46714 1.50301 1.51413 1.55447 Alpha virt. eigenvalues -- 1.57730 1.76234 1.77744 1.83342 1.85105 Alpha virt. eigenvalues -- 1.89583 1.92803 1.96557 1.96773 2.05406 Alpha virt. eigenvalues -- 2.07735 2.08355 2.13109 2.17191 2.18321 Alpha virt. eigenvalues -- 2.23470 2.26489 2.30193 2.43512 2.44150 Alpha virt. eigenvalues -- 2.47238 2.57537 2.60432 2.65814 2.67563 Alpha virt. eigenvalues -- 2.74224 2.75371 2.82449 2.87905 3.07765 Alpha virt. eigenvalues -- 3.37714 3.83639 4.06850 4.10753 4.10853 Alpha virt. eigenvalues -- 4.31971 4.34618 4.67919 8.60528 72.78340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.945891 0.526350 -0.035705 -0.043570 -0.015466 0.515618 2 C 0.526350 4.827235 0.526350 -0.035659 -0.031814 -0.035659 3 C -0.035705 0.526350 4.945891 0.515618 -0.015466 -0.043570 4 C -0.043570 -0.035659 0.515618 5.007067 0.533171 -0.047406 5 C -0.015466 -0.031814 -0.015466 0.533171 4.490201 0.533171 6 C 0.515618 -0.035659 -0.043570 -0.047406 0.533171 5.007067 7 H -0.037382 0.004132 0.000415 0.005405 -0.040425 0.355465 8 N 0.004917 0.000532 0.004917 -0.070497 0.320936 -0.070497 9 H 0.000003 0.000002 -0.000148 0.004989 -0.022367 -0.007617 10 H -0.000148 0.000002 0.000003 -0.007617 -0.022367 0.004989 11 H 0.000415 0.004132 -0.037382 0.355465 -0.040425 0.005405 12 H 0.005026 -0.043507 0.359430 -0.035266 0.003498 0.000468 13 Br -0.057055 0.240985 -0.057055 0.005226 0.000337 0.005226 14 H 0.359430 -0.043507 0.005026 0.000468 0.003498 -0.035266 7 8 9 10 11 12 1 C -0.037382 0.004917 0.000003 -0.000148 0.000415 0.005026 2 C 0.004132 0.000532 0.000002 0.000002 0.004132 -0.043507 3 C 0.000415 0.004917 -0.000148 0.000003 -0.037382 0.359430 4 C 0.005405 -0.070497 0.004989 -0.007617 0.355465 -0.035266 5 C -0.040425 0.320936 -0.022367 -0.022367 -0.040425 0.003498 6 C 0.355465 -0.070497 -0.007617 0.004989 0.005405 0.000468 7 H 0.567701 -0.006904 0.004776 -0.000103 -0.000167 0.000014 8 N -0.006904 7.000169 0.314710 0.314710 -0.006904 -0.000103 9 H 0.004776 0.314710 0.386219 -0.027318 -0.000103 0.000003 10 H -0.000103 0.314710 -0.027318 0.386219 0.004776 -0.000007 11 H -0.000167 -0.006904 -0.000103 0.004776 0.567701 -0.005679 12 H 0.000014 -0.000103 0.000003 -0.000007 -0.005679 0.555099 13 Br -0.000136 0.000001 -0.000000 -0.000000 -0.000136 -0.002291 14 H -0.005679 -0.000103 -0.000007 0.000003 0.000014 -0.000158 13 14 1 C -0.057055 0.359430 2 C 0.240985 -0.043507 3 C -0.057055 0.005026 4 C 0.005226 0.000468 5 C 0.000337 0.003498 6 C 0.005226 -0.035266 7 H -0.000136 -0.005679 8 N 0.000001 -0.000103 9 H -0.000000 -0.000007 10 H -0.000000 0.000003 11 H -0.000136 0.000014 12 H -0.002291 -0.000158 13 Br 35.040249 -0.002291 14 H -0.002291 0.555099 Mulliken charges: 1 1 C -0.168324 2 C 0.060426 3 C -0.168324 4 C -0.187393 5 C 0.303516 6 C -0.187393 7 H 0.152888 8 N -0.805883 9 H 0.346859 10 H 0.346859 11 H 0.152888 12 H 0.163471 13 Br -0.173062 14 H 0.163471 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004852 2 C 0.060426 3 C -0.004852 4 C -0.034505 5 C 0.303516 6 C -0.034505 8 N -0.112165 13 Br -0.173062 Electronic spatial extent (au): = 1765.4035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3258 Y= 4.3676 Z= 0.0000 Tot= 4.5644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7892 YY= -46.0054 ZZ= -51.4676 XY= 5.8410 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3685 YY= 7.4153 ZZ= 1.9531 XY= 5.8410 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2090 YYY= 7.2718 ZZZ= -0.0000 XYY= 25.8841 XXY= -25.6167 XXZ= 0.0000 XZZ= 0.9474 YZZ= -6.0272 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.0350 YYYY= -1303.0403 ZZZZ= -285.2041 XXXY= 3.9874 XXXZ= 0.0000 YYYX= 113.7543 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -308.3430 XXZZ= -69.5656 YYZZ= -279.4738 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 3.7771 N-N= 5.191631109190D+02 E-N=-7.838050204605D+03 KE= 2.840197614343D+03 Symmetry A' KE= 2.380273456482D+03 Symmetry A" KE= 4.599241578613D+02 B after Tr= 0.003121 0.003646 -0.001786 Rot= 1.000000 0.000114 0.000000 0.000200 Ang= 0.03 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 N,5,B7,4,A6,3,D5,0 H,8,B8,5,A7,4,D6,0 H,8,B9,5,A8,4,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,2,A10,1,D9,0 Br,2,B12,1,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.39371086 B2=1.39371086 B3=1.39289199 B4=1.40804791 B5=1.40804791 B6=1.08696607 B7=1.39345082 B8=1.01350621 B9=1.01350621 B10=1.08696607 B11=1.084983 B12=1.92258097 B13=1.084983 A1=120.69764351 A2=119.55948604 A3=120.92947421 A4=118.32431916 A5=119.64166785 A6=120.80223027 A7=114.95507237 A8=114.95507237 A9=119.42882537 A10=120.46225499 A11=119.65105613 A12=120.46225499 D1=-0.04823472 D2=-0.03446438 D3=0.11378427 D4=179.95224685 D5=-176.84155212 D6=-156.94998371 D7=-26.17038334 D8=-179.96857208 D9=179.75657512 D10=179.86782714 D11=-179.75657512 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-31G(d)\C6H6Br1N1\BESSELMAN\14-Jan- 2021\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Conne ctivity\\C6H6NBr 4-bromoaniline Cs\\0,1\C,-0.0012715123,-0.000116345,- 0.0016091141\C,0.0018322223,-0.001534845,1.3920975652\C,1.2018265304,- 0.0001163449,2.100928717\C,2.409677489,0.0017292664,1.4072135461\C,2.4 357038845,0.0014560774,-0.0005937764\C,1.208793395,0.0017292663,-0.691 4551815\H,1.203894563,0.0023139275,-1.7784100577\N,3.643869187,-0.0626 42906,-0.6919208427\H,3.6149848872,0.2999446257,-1.637907531\H,4.44480 49208,0.2999446257,-0.1877114938\H,3.344300013,0.0023139276,1.96216907 48\H,1.1997825085,0.0027447334,3.1859060158\Br,-1.6668714683,-0.000229 2403,2.3469503694\H,-0.9377068579,0.0027447332,-0.5495769601\\Version= ES64L-G16RevC.01\State=1-A'\HF=-2858.7147316\RMSD=8.609e-09\RMSF=4.993 e-05\Dipole=1.4908396,0.523882,-0.8530768\Quadrupole=4.5027267,-6.9536 928,2.4509661,3.7835423,-1.7455988,-2.1649895\PG=CS [SG(C2Br1N1),X(C4H 6)]\\@ The archive entry for this job was punched. THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 7 minutes 40.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 08:31:30 2021. 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-13362/556798/Gau-16786.chk" ------------------------- C6H6NBr 4-bromoaniline Cs ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0012715123,-0.000116345,-0.0016091141 C,0,0.0018322223,-0.001534845,1.3920975652 C,0,1.2018265304,-0.0001163449,2.100928717 C,0,2.409677489,0.0017292664,1.4072135461 C,0,2.4357038845,0.0014560774,-0.0005937764 C,0,1.208793395,0.0017292663,-0.6914551815 H,0,1.203894563,0.0023139275,-1.7784100577 N,0,3.643869187,-0.062642906,-0.6919208427 H,0,3.6149848872,0.2999446257,-1.637907531 H,0,4.4448049208,0.2999446257,-0.1877114938 H,0,3.344300013,0.0023139276,1.9621690748 H,0,1.1997825085,0.0027447334,3.1859060158 Br,0,-1.6668714683,-0.0002292403,2.3469503694 H,0,-0.9377068579,0.0027447332,-0.5495769601 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.085 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3937 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.9226 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.085 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.408 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.087 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.408 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.3935 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.087 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0135 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0135 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.5595 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.4623 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 119.978 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6976 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.6511 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 119.6511 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5595 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.4623 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.978 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.9295 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.4288 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.6417 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.3243 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.8022 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.8022 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.9295 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.4288 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.6417 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 114.9551 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 114.9551 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 111.0315 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0482 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 179.8678 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -179.7566 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 0.063 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0345 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.9686 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 179.8402 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) -0.2257 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0482 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 179.7566 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) -179.8678 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) -0.063 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0345 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.9686 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -179.8402 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.2257 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.1138 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) -176.8416 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) -179.9522 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 3.0924 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.1138 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 179.9522 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 176.8416 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) -3.0924 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) -156.95 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,10) -26.1704 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 26.1704 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,10) 156.95 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 -0.001272 -0.000116 -0.001609 2 6 0 0.001832 -0.001535 1.392098 3 6 0 1.201827 -0.000116 2.100929 4 6 0 2.409677 0.001729 1.407214 5 6 0 2.435704 0.001456 -0.000594 6 6 0 1.208793 0.001729 -0.691455 7 1 0 1.203895 0.002314 -1.778410 8 7 0 3.643869 -0.062643 -0.691921 9 1 0 3.614985 0.299945 -1.637908 10 1 0 4.444805 0.299945 -0.187711 11 1 0 3.344300 0.002314 1.962169 12 1 0 1.199783 0.002745 3.185906 13 35 0 -1.666871 -0.000229 2.346950 14 1 0 -0.937707 0.002745 -0.549577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393711 0.000000 3 C 2.422418 1.393711 0.000000 4 C 2.792393 2.407895 1.392892 0.000000 5 C 2.436976 2.804163 2.436976 1.408048 0.000000 6 C 1.392892 2.407895 2.792393 2.417961 1.408048 7 H 2.146964 3.390736 3.879340 3.406187 2.162865 8 N 3.710457 4.196582 3.710457 2.435927 1.393451 9 H 3.980555 4.725113 4.460075 3.288535 2.039754 10 H 4.460075 4.725113 3.980555 2.602780 2.039754 11 H 3.879340 3.390736 2.146964 1.086966 2.162865 12 H 3.406287 2.157047 1.084983 2.151184 3.417789 13 Br 2.879228 1.922581 2.879228 4.183463 4.726742 14 H 1.084983 2.157047 3.406287 3.877372 3.417789 6 7 8 9 10 6 C 0.000000 7 H 1.086966 0.000000 8 N 2.435927 2.671732 0.000000 9 H 2.602780 2.433451 1.013506 0.000000 10 H 3.288535 3.622486 1.013506 1.670829 0.000000 11 H 3.406187 4.309671 2.671732 3.622486 2.433451 12 H 3.877372 4.964318 4.584253 5.402843 4.690394 13 Br 4.183463 5.025923 6.119036 6.623232 6.623232 14 H 2.151184 2.469107 4.584253 4.690394 5.402843 11 12 13 14 11 H 0.000000 12 H 2.469107 0.000000 13 Br 5.025923 2.986898 0.000000 14 H 4.964318 4.303800 2.986898 0.000000 Stoichiometry C6H6BrN Framework group CS[SG(C2BrN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002775 0.368233 1.211209 2 6 0 -0.003280 -0.321261 -0.000000 3 6 0 -0.002775 0.368233 -1.211209 4 6 0 -0.002775 1.761123 -1.208980 5 6 0 -0.004005 2.482902 0.000000 6 6 0 -0.002775 1.761123 1.208980 7 1 0 -0.002900 2.296709 2.154836 8 7 0 -0.069948 3.874791 0.000000 9 1 0 0.292050 4.320027 0.835415 10 1 0 0.292050 4.320027 -0.835415 11 1 0 -0.002900 2.296709 -2.154836 12 1 0 0.000802 -0.172393 -2.151900 13 35 0 0.000573 -2.243838 -0.000000 14 1 0 0.000802 -0.172393 2.151900 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5767010 0.6295597 0.5659960 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 56 symmetry adapted basis functions of A" symmetry. 147 basis functions, 303 primitive gaussians, 147 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 519.1631109190 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.002775 0.368233 1.211209 2 C 2 1.9255 1.100 -0.003280 -0.321261 -0.000000 3 C 3 1.9255 1.100 -0.002775 0.368233 -1.211209 4 C 4 1.9255 1.100 -0.002775 1.761123 -1.208980 5 C 5 1.9255 1.100 -0.004005 2.482902 0.000000 6 C 6 1.9255 1.100 -0.002775 1.761123 1.208980 7 H 7 1.4430 1.100 -0.002900 2.296709 2.154836 8 N 8 1.8300 1.100 -0.069948 3.874791 0.000000 9 H 9 1.4430 1.100 0.292050 4.320027 0.835415 10 H 10 1.4430 1.100 0.292050 4.320027 -0.835415 11 H 11 1.4430 1.100 -0.002900 2.296709 -2.154836 12 H 12 1.4430 1.100 0.000802 -0.172393 -2.151900 13 Br 13 2.0945 1.100 0.000573 -2.243838 -0.000000 14 H 14 1.4430 1.100 0.000802 -0.172393 2.151900 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.39D-04 NBF= 91 56 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 91 56 Initial guess from the checkpoint file: "/scratch/webmo-13362/556798/Gau-16786.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 (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=88901710. 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. Inv3: Mode=1 IEnd= 5746368. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1378. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 614 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 974 413. Error on total polarization charges = 0.00864 SCF Done: E(RB3LYP) = -2858.71473158 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 147 NOA= 42 NOB= 42 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.19671219D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=88907676. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 1.47D-14 3.33D-09 XBig12= 1.67D+02 9.01D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.47D-14 3.33D-09 XBig12= 2.17D+01 9.51D-01. 30 vectors produced by pass 2 Test12= 1.47D-14 3.33D-09 XBig12= 3.28D-01 1.30D-01. 30 vectors produced by pass 3 Test12= 1.47D-14 3.33D-09 XBig12= 2.95D-03 1.52D-02. 30 vectors produced by pass 4 Test12= 1.47D-14 3.33D-09 XBig12= 8.83D-06 8.53D-04. 30 vectors produced by pass 5 Test12= 1.47D-14 3.33D-09 XBig12= 1.29D-08 2.01D-05. 11 vectors produced by pass 6 Test12= 1.47D-14 3.33D-09 XBig12= 1.51D-11 4.94D-07. 2 vectors produced by pass 7 Test12= 1.47D-14 3.33D-09 XBig12= 1.53D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 193 with 30 vectors. Isotropic polarizability for W= 0.000000 110.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.91106 -61.87287 -56.39409 -56.39014 -56.39002 Alpha occ. eigenvalues -- -14.34191 -10.23721 -10.23660 -10.20197 -10.20197 Alpha occ. eigenvalues -- -10.19283 -10.19283 -8.58424 -6.53788 -6.52556 Alpha occ. eigenvalues -- -6.52545 -2.65365 -2.65010 -2.65003 -2.64020 Alpha occ. eigenvalues -- -2.64020 -0.92129 -0.85773 -0.78717 -0.75474 Alpha occ. eigenvalues -- -0.70729 -0.62323 -0.59383 -0.52548 -0.51208 Alpha occ. eigenvalues -- -0.46688 -0.43920 -0.43679 -0.42673 -0.39410 Alpha occ. eigenvalues -- -0.36331 -0.35379 -0.34022 -0.28879 -0.28460 Alpha occ. eigenvalues -- -0.26017 -0.20625 Alpha virt. eigenvalues -- -0.00977 0.00450 0.00667 0.09369 0.12173 Alpha virt. eigenvalues -- 0.12734 0.15596 0.16872 0.17482 0.19503 Alpha virt. eigenvalues -- 0.22583 0.27133 0.28198 0.32253 0.32827 Alpha virt. eigenvalues -- 0.34718 0.42791 0.44230 0.46045 0.46198 Alpha virt. eigenvalues -- 0.46249 0.48340 0.48649 0.53077 0.53429 Alpha virt. eigenvalues -- 0.55450 0.56507 0.58691 0.59055 0.59297 Alpha virt. eigenvalues -- 0.60519 0.62766 0.63103 0.66317 0.70173 Alpha virt. eigenvalues -- 0.71539 0.72788 0.77344 0.78938 0.81851 Alpha virt. eigenvalues -- 0.82249 0.84579 0.87413 0.87431 0.89544 Alpha virt. eigenvalues -- 0.90841 0.92306 0.96607 0.99629 1.00365 Alpha virt. eigenvalues -- 1.02787 1.06563 1.12969 1.17796 1.19118 Alpha virt. eigenvalues -- 1.24394 1.26025 1.33434 1.38062 1.43556 Alpha virt. eigenvalues -- 1.44037 1.46714 1.50301 1.51413 1.55447 Alpha virt. eigenvalues -- 1.57730 1.76234 1.77744 1.83342 1.85105 Alpha virt. eigenvalues -- 1.89583 1.92803 1.96557 1.96773 2.05406 Alpha virt. eigenvalues -- 2.07735 2.08355 2.13109 2.17191 2.18321 Alpha virt. eigenvalues -- 2.23470 2.26489 2.30193 2.43512 2.44150 Alpha virt. eigenvalues -- 2.47238 2.57537 2.60432 2.65814 2.67563 Alpha virt. eigenvalues -- 2.74224 2.75371 2.82449 2.87905 3.07765 Alpha virt. eigenvalues -- 3.37714 3.83639 4.06850 4.10753 4.10853 Alpha virt. eigenvalues -- 4.31971 4.34618 4.67919 8.60528 72.78340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.945891 0.526350 -0.035705 -0.043570 -0.015466 0.515618 2 C 0.526350 4.827235 0.526350 -0.035659 -0.031814 -0.035659 3 C -0.035705 0.526350 4.945891 0.515618 -0.015466 -0.043570 4 C -0.043570 -0.035659 0.515618 5.007067 0.533171 -0.047406 5 C -0.015466 -0.031814 -0.015466 0.533171 4.490200 0.533171 6 C 0.515618 -0.035659 -0.043570 -0.047406 0.533171 5.007067 7 H -0.037382 0.004132 0.000415 0.005405 -0.040425 0.355465 8 N 0.004917 0.000532 0.004917 -0.070497 0.320936 -0.070497 9 H 0.000003 0.000002 -0.000148 0.004989 -0.022367 -0.007617 10 H -0.000148 0.000002 0.000003 -0.007617 -0.022367 0.004989 11 H 0.000415 0.004132 -0.037382 0.355465 -0.040425 0.005405 12 H 0.005026 -0.043507 0.359430 -0.035266 0.003498 0.000468 13 Br -0.057055 0.240985 -0.057055 0.005226 0.000337 0.005226 14 H 0.359430 -0.043507 0.005026 0.000468 0.003498 -0.035266 7 8 9 10 11 12 1 C -0.037382 0.004917 0.000003 -0.000148 0.000415 0.005026 2 C 0.004132 0.000532 0.000002 0.000002 0.004132 -0.043507 3 C 0.000415 0.004917 -0.000148 0.000003 -0.037382 0.359430 4 C 0.005405 -0.070497 0.004989 -0.007617 0.355465 -0.035266 5 C -0.040425 0.320936 -0.022367 -0.022367 -0.040425 0.003498 6 C 0.355465 -0.070497 -0.007617 0.004989 0.005405 0.000468 7 H 0.567701 -0.006904 0.004776 -0.000103 -0.000167 0.000014 8 N -0.006904 7.000170 0.314709 0.314709 -0.006904 -0.000103 9 H 0.004776 0.314709 0.386219 -0.027318 -0.000103 0.000003 10 H -0.000103 0.314709 -0.027318 0.386219 0.004776 -0.000007 11 H -0.000167 -0.006904 -0.000103 0.004776 0.567701 -0.005679 12 H 0.000014 -0.000103 0.000003 -0.000007 -0.005679 0.555099 13 Br -0.000136 0.000001 -0.000000 -0.000000 -0.000136 -0.002291 14 H -0.005679 -0.000103 -0.000007 0.000003 0.000014 -0.000158 13 14 1 C -0.057055 0.359430 2 C 0.240985 -0.043507 3 C -0.057055 0.005026 4 C 0.005226 0.000468 5 C 0.000337 0.003498 6 C 0.005226 -0.035266 7 H -0.000136 -0.005679 8 N 0.000001 -0.000103 9 H -0.000000 -0.000007 10 H -0.000000 0.000003 11 H -0.000136 0.000014 12 H -0.002291 -0.000158 13 Br 35.040249 -0.002291 14 H -0.002291 0.555099 Mulliken charges: 1 1 C -0.168323 2 C 0.060425 3 C -0.168323 4 C -0.187393 5 C 0.303518 6 C -0.187393 7 H 0.152888 8 N -0.805885 9 H 0.346859 10 H 0.346859 11 H 0.152888 12 H 0.163471 13 Br -0.173062 14 H 0.163471 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004852 2 C 0.060425 3 C -0.004852 4 C -0.034505 5 C 0.303518 6 C -0.034505 8 N -0.112166 13 Br -0.173062 APT charges: 1 1 C 0.012227 2 C 0.284762 3 C 0.012227 4 C -0.193571 5 C 0.757402 6 C -0.193571 7 H 0.016644 8 N -0.940019 9 H 0.238721 10 H 0.238721 11 H 0.016644 12 H 0.058940 13 Br -0.368067 14 H 0.058940 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.071167 2 C 0.284762 3 C 0.071167 4 C -0.176926 5 C 0.757402 6 C -0.176926 8 N -0.462578 13 Br -0.368067 Electronic spatial extent (au): = 1765.4035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3258 Y= 4.3676 Z= -0.0000 Tot= 4.5644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7892 YY= -46.0054 ZZ= -51.4676 XY= 5.8410 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3685 YY= 7.4153 ZZ= 1.9531 XY= 5.8410 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2090 YYY= 7.2718 ZZZ= -0.0000 XYY= 25.8842 XXY= -25.6167 XXZ= -0.0000 XZZ= 0.9474 YZZ= -6.0272 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.0350 YYYY= -1303.0407 ZZZZ= -285.2041 XXXY= 3.9874 XXXZ= 0.0000 YYYX= 113.7544 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -308.3429 XXZZ= -69.5656 YYZZ= -279.4737 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 3.7771 N-N= 5.191631109190D+02 E-N=-7.838050205976D+03 KE= 2.840197616062D+03 Symmetry A' KE= 2.380273457809D+03 Symmetry A" KE= 4.599241582533D+02 Exact polarizability: 42.283 0.418 177.878 -0.000 -0.000 112.821 Approx polarizability: 54.096 -0.971 204.258 -0.000 0.000 143.094 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -3.0062 -0.0041 0.0145 0.0149 7.7782 12.4704 Low frequencies --- 112.6124 216.3070 288.5691 Diagonal vibrational polarizability: 21.8400126 50.3721284 9.7109404 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 112.6116 216.3065 288.5691 Red. masses -- 5.7336 5.6451 11.9701 Frc consts -- 0.0428 0.1556 0.5873 IR Inten -- 2.2373 0.2115 4.0598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.00 0.00 -0.00 0.09 0.25 -0.00 -0.20 0.05 2 6 -0.23 -0.00 0.00 0.00 0.00 0.29 -0.01 -0.05 0.00 3 6 -0.25 -0.00 -0.00 0.00 -0.09 0.25 -0.00 -0.20 -0.05 4 6 -0.15 -0.00 0.00 -0.00 -0.12 0.10 0.00 -0.24 -0.05 5 6 0.01 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.33 0.00 6 6 -0.15 -0.00 -0.00 0.00 0.12 0.10 0.00 -0.24 0.05 7 1 -0.11 0.00 -0.00 0.00 0.21 0.04 0.00 -0.17 0.01 8 7 0.35 0.02 -0.00 -0.00 0.00 -0.25 -0.00 -0.36 -0.00 9 1 0.47 -0.08 -0.00 -0.01 0.18 -0.34 0.00 -0.36 -0.00 10 1 0.47 -0.08 0.00 0.01 -0.18 -0.34 0.00 -0.36 0.00 11 1 -0.11 0.00 0.00 -0.00 -0.21 0.04 0.00 -0.17 -0.01 12 1 -0.29 -0.00 -0.00 0.00 -0.20 0.31 -0.00 -0.29 0.01 13 35 0.09 -0.00 -0.00 -0.00 -0.00 -0.11 0.00 0.27 -0.00 14 1 -0.29 -0.00 0.00 -0.00 0.20 0.31 -0.00 -0.29 -0.01 4 5 6 A' A" A" Frequencies -- 307.3102 333.5310 405.1833 Red. masses -- 5.2978 1.0397 3.0578 Frc consts -- 0.2948 0.0681 0.2958 IR Inten -- 4.5577 36.1239 0.4870 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.09 0.07 2 6 0.38 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.12 3 6 0.14 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.09 0.07 4 6 -0.25 -0.00 0.00 0.02 0.00 0.00 0.01 -0.06 -0.15 5 6 -0.19 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.18 6 6 -0.25 -0.00 -0.00 -0.02 -0.00 0.00 -0.01 0.06 -0.15 7 1 -0.38 0.00 -0.00 -0.07 0.00 -0.00 -0.04 0.19 -0.22 8 7 0.18 0.02 0.00 -0.00 -0.00 0.04 -0.00 -0.00 0.23 9 1 0.36 -0.12 -0.01 0.65 0.03 -0.26 0.08 -0.33 0.37 10 1 0.36 -0.12 0.01 -0.65 -0.03 -0.26 -0.08 0.33 0.37 11 1 -0.38 0.00 0.00 0.07 -0.00 -0.00 0.04 -0.19 -0.22 12 1 0.15 -0.00 -0.00 0.03 0.00 -0.00 -0.01 -0.22 0.14 13 35 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 14 1 0.15 -0.00 0.00 -0.03 -0.00 -0.00 0.01 0.22 0.14 7 8 9 A" A' A' Frequencies -- 423.4737 508.7426 592.3821 Red. masses -- 3.1373 2.2834 3.8350 Frc consts -- 0.3315 0.3482 0.7929 IR Inten -- 0.1986 92.7210 310.1190 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.00 -0.00 -0.10 0.01 0.00 -0.04 -0.12 -0.08 2 6 0.00 -0.00 -0.01 0.20 0.01 -0.00 0.06 -0.20 0.00 3 6 -0.22 0.00 -0.00 -0.10 0.01 -0.00 -0.04 -0.12 0.08 4 6 0.22 0.00 0.01 -0.01 0.00 -0.01 0.03 -0.09 0.11 5 6 -0.00 -0.00 0.01 0.23 0.00 0.00 0.05 0.10 -0.00 6 6 -0.22 -0.00 0.01 -0.01 0.00 0.01 0.03 -0.09 -0.11 7 1 -0.42 -0.01 0.01 -0.36 0.01 0.00 -0.05 -0.22 -0.03 8 7 0.00 0.00 -0.01 -0.02 -0.04 0.00 -0.13 0.28 -0.00 9 1 -0.07 0.01 0.01 -0.30 0.13 0.02 0.54 -0.03 -0.10 10 1 0.07 -0.01 0.01 -0.30 0.13 -0.02 0.54 -0.03 0.10 11 1 0.42 0.01 0.01 -0.36 0.01 -0.00 -0.05 -0.22 0.03 12 1 -0.47 0.01 -0.01 -0.45 0.00 -0.00 -0.15 -0.04 0.04 13 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 0.00 14 1 0.47 -0.01 -0.01 -0.45 0.00 0.00 -0.15 -0.04 -0.04 10 11 12 A' A" A' Frequencies -- 631.6743 647.5330 717.8012 Red. masses -- 1.7211 6.9687 3.2620 Frc consts -- 0.4046 1.7216 0.9902 IR Inten -- 262.1182 0.0078 14.6965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.06 -0.00 0.30 -0.21 0.16 -0.00 0.01 2 6 0.05 0.11 0.00 0.00 -0.00 -0.11 -0.23 0.01 0.00 3 6 -0.03 0.04 -0.06 0.00 -0.30 -0.21 0.16 -0.00 -0.01 4 6 0.04 0.03 -0.05 -0.00 -0.29 0.19 -0.12 -0.00 -0.01 5 6 0.02 -0.09 -0.00 0.00 0.00 0.11 0.26 -0.01 -0.00 6 6 0.04 0.03 0.05 0.00 0.29 0.19 -0.12 -0.00 0.01 7 1 -0.03 0.12 0.00 -0.00 0.19 0.25 -0.59 0.02 -0.00 8 7 -0.12 -0.03 -0.00 -0.00 0.00 0.08 -0.06 0.02 -0.00 9 1 0.56 -0.34 -0.10 0.00 -0.07 0.12 0.13 -0.03 -0.04 10 1 0.56 -0.34 0.10 -0.00 0.07 0.12 0.13 -0.03 0.04 11 1 -0.03 0.12 -0.00 0.00 -0.19 0.25 -0.59 0.02 0.00 12 1 -0.13 -0.01 -0.03 0.00 -0.21 -0.27 0.18 -0.01 -0.00 13 35 0.00 -0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 14 1 -0.13 -0.01 0.03 -0.00 0.21 -0.27 0.18 -0.01 0.00 13 14 15 A" A' A' Frequencies -- 826.2567 830.1410 841.9673 Red. masses -- 1.2525 2.5560 2.4606 Frc consts -- 0.5038 1.0378 1.0277 IR Inten -- 0.1027 31.3184 76.9385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.00 -0.05 -0.08 0.13 -0.05 0.07 -0.12 2 6 0.00 0.00 0.00 0.06 0.09 -0.00 0.06 -0.07 0.00 3 6 0.07 -0.00 -0.00 -0.05 -0.08 -0.13 -0.05 0.07 0.12 4 6 0.08 -0.00 -0.00 -0.09 -0.04 -0.10 -0.09 0.03 0.09 5 6 0.00 0.00 -0.00 0.13 0.01 0.00 0.16 -0.02 0.00 6 6 -0.08 0.00 -0.00 -0.09 -0.04 0.10 -0.09 0.03 -0.09 7 1 0.56 -0.00 0.00 0.45 -0.01 0.09 0.45 0.01 -0.08 8 7 -0.00 0.00 0.01 -0.02 0.14 0.00 -0.05 -0.12 -0.00 9 1 0.03 0.01 -0.01 -0.05 0.19 -0.01 0.09 -0.16 -0.03 10 1 -0.03 -0.01 -0.01 -0.05 0.19 0.01 0.09 -0.16 0.03 11 1 -0.56 0.00 0.00 0.45 -0.01 -0.09 0.45 0.01 0.08 12 1 -0.41 -0.01 0.00 0.35 -0.22 -0.05 0.39 0.20 0.05 13 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.41 0.01 0.00 0.35 -0.22 0.05 0.39 0.20 -0.05 16 17 18 A" A' A' Frequencies -- 962.0319 962.0451 1013.6593 Red. masses -- 1.3216 1.3051 4.9259 Frc consts -- 0.7207 0.7117 2.9821 IR Inten -- 0.0017 0.2712 38.0448 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.00 -0.09 -0.00 0.00 0.00 -0.03 0.16 2 6 0.00 0.00 0.00 0.03 0.00 -0.00 -0.00 0.26 -0.00 3 6 -0.09 -0.00 -0.00 -0.09 -0.00 -0.00 0.00 -0.03 -0.16 4 6 0.07 0.00 -0.00 0.07 -0.00 0.00 -0.00 -0.10 0.33 5 6 -0.00 0.00 0.00 -0.02 0.00 -0.00 -0.00 0.02 -0.00 6 6 -0.07 -0.00 -0.00 0.07 -0.00 -0.00 -0.00 -0.10 -0.33 7 1 0.41 -0.01 0.00 -0.41 0.01 -0.01 0.02 0.12 -0.46 8 7 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 -0.02 -0.00 9 1 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.06 0.00 0.02 10 1 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.06 0.00 -0.02 11 1 -0.41 0.01 0.00 -0.41 0.01 0.01 0.02 0.12 0.46 12 1 0.56 -0.01 0.00 0.57 -0.00 -0.00 -0.02 0.16 -0.26 13 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 14 1 -0.56 0.01 0.00 0.57 -0.00 0.00 -0.02 0.16 0.26 19 20 21 A' A" A" Frequencies -- 1090.1079 1101.4682 1161.6658 Red. masses -- 2.5430 1.4898 1.1937 Frc consts -- 1.7805 1.0650 0.9491 IR Inten -- 27.1430 2.9720 16.2117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.15 -0.00 0.05 -0.04 0.00 -0.05 0.02 2 6 0.00 0.28 0.00 -0.00 -0.00 0.05 0.00 -0.00 -0.02 3 6 -0.00 0.02 0.15 0.00 -0.05 -0.04 -0.00 0.05 0.02 4 6 0.00 -0.08 0.01 -0.00 0.03 -0.08 0.00 -0.06 -0.01 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.11 0.00 -0.00 0.02 6 6 0.00 -0.08 -0.01 0.00 -0.03 -0.08 -0.00 0.06 -0.01 7 1 -0.01 -0.39 0.16 -0.02 -0.15 -0.02 0.00 0.46 -0.23 8 7 0.00 0.01 0.00 -0.00 -0.00 0.08 0.00 0.00 0.06 9 1 -0.00 0.01 0.01 -0.11 0.54 -0.16 -0.07 0.32 -0.08 10 1 -0.00 0.01 -0.01 0.11 -0.54 -0.16 0.07 -0.32 -0.08 11 1 -0.01 -0.39 -0.16 0.02 0.15 -0.02 -0.00 -0.46 -0.23 12 1 0.01 -0.33 0.37 -0.00 -0.34 0.12 0.00 0.31 -0.13 13 35 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 1 0.01 -0.33 -0.37 0.00 0.34 0.12 -0.00 -0.31 -0.13 22 23 24 A' A' A" Frequencies -- 1210.3332 1320.6662 1337.0079 Red. masses -- 1.1212 3.2807 1.9592 Frc consts -- 0.9677 3.3713 2.0634 IR Inten -- 26.8869 148.3227 8.3760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.03 -0.00 -0.07 0.08 0.00 -0.02 -0.05 2 6 0.00 -0.01 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.23 3 6 0.00 -0.04 0.03 -0.00 -0.07 -0.08 -0.00 0.02 -0.05 4 6 -0.00 0.05 0.02 -0.00 0.10 0.03 0.00 -0.08 -0.07 5 6 -0.00 -0.02 0.00 0.01 0.35 -0.00 -0.00 0.00 0.05 6 6 -0.00 0.05 -0.02 -0.00 0.10 -0.03 -0.00 0.08 -0.07 7 1 0.01 0.44 -0.24 0.00 -0.32 0.22 -0.00 -0.37 0.18 8 7 0.00 0.00 -0.00 -0.02 -0.18 0.00 -0.00 -0.00 -0.00 9 1 -0.01 0.02 -0.01 0.06 -0.33 0.03 0.02 -0.03 0.01 10 1 -0.01 0.02 0.01 0.06 -0.33 -0.03 -0.02 0.03 0.01 11 1 0.01 0.44 0.24 0.00 -0.32 -0.22 0.00 0.37 0.18 12 1 -0.00 -0.42 0.25 0.00 -0.36 0.07 -0.00 0.44 -0.30 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 -0.25 0.00 -0.36 -0.07 0.00 -0.44 -0.30 25 26 27 A" A" A' Frequencies -- 1367.0699 1472.1817 1538.3359 Red. masses -- 2.4356 2.7100 2.4046 Frc consts -- 2.6818 3.4606 3.3527 IR Inten -- 3.4830 1.9330 211.7586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 -0.09 -0.00 0.13 -0.06 -0.00 -0.14 -0.11 2 6 -0.00 0.00 0.07 -0.00 0.00 0.14 -0.00 0.13 -0.00 3 6 -0.00 0.16 -0.09 0.00 -0.13 -0.06 -0.00 -0.14 0.11 4 6 0.00 -0.09 -0.04 0.00 0.18 -0.00 -0.00 -0.04 -0.09 5 6 -0.00 -0.00 0.20 -0.00 0.00 0.15 0.00 0.16 -0.00 6 6 -0.00 0.09 -0.04 -0.00 -0.18 -0.00 -0.00 -0.04 0.09 7 1 0.00 0.26 -0.13 0.01 0.39 -0.34 0.00 0.41 -0.15 8 7 -0.00 0.00 -0.05 -0.00 0.00 -0.06 -0.01 -0.05 0.00 9 1 0.08 -0.32 0.09 0.05 -0.27 0.06 0.03 -0.08 0.00 10 1 -0.08 0.32 0.09 -0.05 0.27 0.06 0.03 -0.08 -0.00 11 1 -0.00 -0.26 -0.13 -0.01 -0.39 -0.34 0.00 0.41 0.15 12 1 -0.00 -0.42 0.24 0.00 0.14 -0.24 0.00 0.44 -0.21 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 0.24 -0.00 -0.14 -0.24 0.00 0.44 0.21 28 29 30 A" A' A' Frequencies -- 1627.7511 1649.8669 1689.1747 Red. masses -- 6.3357 4.8703 1.1639 Frc consts -- 9.8905 7.8109 1.9566 IR Inten -- 1.9513 66.3654 129.0198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.21 0.00 -0.23 -0.05 0.00 0.02 0.01 2 6 0.00 0.00 -0.33 -0.00 0.10 0.00 -0.00 -0.01 -0.00 3 6 -0.00 -0.11 0.21 0.00 -0.23 0.05 0.00 0.02 -0.01 4 6 0.00 -0.08 -0.21 0.00 0.28 0.08 0.00 -0.02 -0.00 5 6 -0.00 0.00 0.39 -0.01 -0.23 0.00 -0.02 0.04 0.00 6 6 -0.00 0.08 -0.21 0.00 0.28 -0.08 0.00 -0.02 0.00 7 1 -0.00 -0.27 -0.03 -0.00 -0.32 0.26 -0.00 0.00 -0.01 8 7 0.00 -0.00 -0.07 0.00 0.01 0.00 -0.02 -0.09 -0.00 9 1 0.06 -0.29 0.07 0.02 0.26 -0.14 0.22 0.52 -0.41 10 1 -0.06 0.29 0.07 0.02 0.26 0.14 0.22 0.52 0.41 11 1 0.00 0.27 -0.03 -0.00 -0.32 -0.26 -0.00 0.00 0.01 12 1 0.00 0.30 -0.01 0.00 0.18 -0.19 -0.00 -0.02 0.01 13 35 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 -0.00 -0.30 -0.01 0.00 0.18 0.19 -0.00 -0.02 -0.01 31 32 33 A" A' A" Frequencies -- 3192.4101 3192.4477 3220.4091 Red. masses -- 1.0892 1.0888 1.0933 Frc consts -- 6.5404 6.5382 6.6804 IR Inten -- 13.5224 27.0174 16.0512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.03 -0.05 2 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.05 4 6 -0.00 0.03 -0.05 0.00 -0.03 0.05 -0.00 0.01 -0.01 5 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 -0.03 -0.05 0.00 -0.03 -0.05 0.00 -0.01 -0.01 7 1 -0.00 0.34 0.60 -0.00 0.33 0.59 -0.00 0.08 0.14 8 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 1 0.00 -0.34 0.60 -0.00 0.33 -0.59 0.00 -0.08 0.14 12 1 0.00 -0.08 -0.14 -0.00 0.10 0.17 -0.00 0.34 0.59 13 35 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 0.08 -0.14 -0.00 0.10 -0.17 0.00 -0.34 0.59 34 35 36 A' A' A" Frequencies -- 3221.6981 3547.4593 3642.7970 Red. masses -- 1.0938 1.0487 1.0983 Frc consts -- 6.6889 7.7759 8.5872 IR Inten -- 0.0510 40.4963 24.4280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.05 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 -0.03 -0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.01 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 7 1 0.00 -0.10 -0.17 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 7 0.00 -0.00 -0.00 -0.03 -0.05 0.00 -0.00 -0.00 -0.08 9 1 -0.00 -0.00 -0.00 0.23 0.31 0.59 0.25 0.31 0.58 10 1 -0.00 -0.00 0.00 0.23 0.31 -0.59 -0.25 -0.31 0.58 11 1 0.00 -0.10 0.17 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 1 -0.00 0.34 0.59 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 1 -0.00 0.34 -0.59 -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 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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: 170.96836 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 323.621652 2866.671915 3188.611195 X -0.002151 -0.000000 0.999998 Y 0.999998 -0.000000 0.002151 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26764 0.03021 0.02716 Rotational constants (GHZ): 5.57670 0.62956 0.56600 Zero-point vibrational energy 282343.0 (Joules/Mol) 67.48161 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 162.02 311.22 415.19 442.15 479.88 (Kelvin) 582.97 609.28 731.97 852.31 908.84 931.66 1032.76 1188.80 1194.39 1211.40 1384.15 1384.17 1458.43 1568.42 1584.77 1671.38 1741.40 1900.14 1923.66 1966.91 2118.14 2213.32 2341.97 2373.79 2430.35 4593.17 4593.22 4633.45 4635.31 5104.00 5241.17 Zero-point correction= 0.107539 (Hartree/Particle) Thermal correction to Energy= 0.114662 Thermal correction to Enthalpy= 0.115606 Thermal correction to Gibbs Free Energy= 0.075095 Sum of electronic and zero-point Energies= -2858.607193 Sum of electronic and thermal Energies= -2858.600069 Sum of electronic and thermal Enthalpies= -2858.599125 Sum of electronic and thermal Free Energies= -2858.639637 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.952 27.192 85.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.317 Rotational 0.889 2.981 29.471 Vibrational 70.174 21.230 14.476 Vibration 1 0.607 1.939 3.223 Vibration 2 0.645 1.816 1.990 Vibration 3 0.685 1.695 1.482 Vibration 4 0.697 1.660 1.377 Vibration 5 0.715 1.609 1.243 Vibration 6 0.770 1.459 0.944 Vibration 7 0.786 1.419 0.880 Vibration 8 0.864 1.231 0.637 Vibration 9 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.287653D-34 -34.541131 -79.533893 Total V=0 0.837978D+15 14.923233 34.362013 Vib (Bot) 0.531725D-48 -48.274313 -111.155713 Vib (Bot) 1 0.181772D+01 0.259527 0.597584 Vib (Bot) 2 0.915865D+00 -0.038169 -0.087887 Vib (Bot) 3 0.663210D+00 -0.178349 -0.410664 Vib (Bot) 4 0.616273D+00 -0.210227 -0.484066 Vib (Bot) 5 0.558985D+00 -0.252600 -0.581633 Vib (Bot) 6 0.438215D+00 -0.358313 -0.825046 Vib (Bot) 7 0.413537D+00 -0.383486 -0.883009 Vib (Bot) 8 0.320542D+00 -0.494115 -1.137743 Vib (Bot) 9 0.254039D+00 -0.595100 -1.370268 Vib (V=0) 0.154900D+02 1.190051 2.740194 Vib (V=0) 1 0.238523D+01 0.377531 0.869298 Vib (V=0) 2 0.154346D+01 0.188495 0.434026 Vib (V=0) 3 0.133057D+01 0.124038 0.285608 Vib (V=0) 4 0.129359D+01 0.111798 0.257425 Vib (V=0) 5 0.124998D+01 0.096902 0.223124 Vib (V=0) 6 0.116485D+01 0.066272 0.152597 Vib (V=0) 7 0.114885D+01 0.060265 0.138766 Vib (V=0) 8 0.109393D+01 0.038988 0.089772 Vib (V=0) 9 0.106083D+01 0.025648 0.059056 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.878673D+08 7.943828 18.291339 Rotational 0.615679D+06 5.789354 13.330481 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100337 -0.000019139 0.000075645 2 6 0.000167151 0.000014066 -0.000095646 3 6 -0.000116055 -0.000019139 0.000048177 4 6 -0.000041266 0.000004510 -0.000104604 5 6 -0.000019544 0.000008600 0.000011183 6 6 0.000069275 0.000004510 0.000088577 7 1 0.000014674 0.000001274 -0.000038322 8 7 -0.000035845 0.000000690 0.000020511 9 1 0.000016696 0.000003082 0.000012342 10 1 -0.000002181 0.000003082 -0.000020647 11 1 0.000040474 0.000001274 0.000006766 12 1 0.000009600 0.000002161 -0.000028614 13 35 -0.000032174 -0.000007132 0.000018411 14 1 0.000029533 0.000002161 0.000006221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167151 RMS 0.000049934 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081676 RMS 0.000025155 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 --- 0.00596 0.01603 0.01753 0.01814 0.01884 Eigenvalues --- 0.02142 0.02258 0.02546 0.02819 0.02862 Eigenvalues --- 0.02870 0.11303 0.11588 0.11991 0.12775 Eigenvalues --- 0.13761 0.13997 0.15752 0.17206 0.18218 Eigenvalues --- 0.19647 0.21462 0.23120 0.31541 0.35893 Eigenvalues --- 0.36006 0.36507 0.36653 0.37934 0.41664 Eigenvalues --- 0.45259 0.46214 0.46285 0.46627 0.47608 Eigenvalues --- 0.51340 Angle between quadratic step and forces= 42.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011424 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.24D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63373 -0.00008 0.00000 -0.00020 -0.00020 2.63353 R2 2.63218 0.00002 0.00000 0.00008 0.00008 2.63227 R3 2.05032 -0.00003 0.00000 -0.00009 -0.00009 2.05023 R4 2.63373 -0.00008 0.00000 -0.00020 -0.00020 2.63353 R5 3.63315 0.00004 0.00000 0.00037 0.00037 3.63352 R6 2.63218 0.00002 0.00000 0.00008 0.00008 2.63227 R7 2.05032 -0.00003 0.00000 -0.00009 -0.00009 2.05023 R8 2.66082 -0.00007 0.00000 -0.00016 -0.00016 2.66067 R9 2.05407 0.00004 0.00000 0.00011 0.00011 2.05418 R10 2.66082 -0.00007 0.00000 -0.00016 -0.00016 2.66067 R11 2.63324 -0.00002 0.00000 -0.00006 -0.00006 2.63318 R12 2.05407 0.00004 0.00000 0.00011 0.00011 2.05418 R13 1.91525 -0.00001 0.00000 -0.00002 -0.00002 1.91523 R14 1.91525 -0.00001 0.00000 -0.00002 -0.00002 1.91523 A1 2.08671 -0.00003 0.00000 -0.00021 -0.00021 2.08650 A2 2.10246 0.00002 0.00000 0.00020 0.00020 2.10266 A3 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A4 2.10657 0.00004 0.00000 0.00029 0.00029 2.10686 A5 2.08830 -0.00002 0.00000 -0.00015 -0.00015 2.08816 A6 2.08830 -0.00002 0.00000 -0.00015 -0.00015 2.08816 A7 2.08671 -0.00003 0.00000 -0.00021 -0.00021 2.08650 A8 2.10246 0.00002 0.00000 0.00020 0.00020 2.10266 A9 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A10 2.11062 0.00001 0.00000 0.00007 0.00007 2.11069 A11 2.08443 0.00001 0.00000 0.00007 0.00007 2.08449 A12 2.08814 -0.00002 0.00000 -0.00013 -0.00013 2.08801 A13 2.06515 -0.00001 0.00000 -0.00002 -0.00002 2.06513 A14 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A15 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A16 2.11062 0.00001 0.00000 0.00007 0.00007 2.11069 A17 2.08443 0.00001 0.00000 0.00007 0.00007 2.08449 A18 2.08814 -0.00002 0.00000 -0.00013 -0.00013 2.08801 A19 2.00634 0.00002 0.00000 0.00011 0.00011 2.00645 A20 2.00634 0.00002 0.00000 0.00011 0.00011 2.00645 A21 1.93786 -0.00002 0.00000 -0.00016 -0.00016 1.93770 D1 0.00084 -0.00000 0.00000 -0.00013 -0.00013 0.00071 D2 3.13929 0.00000 0.00000 0.00004 0.00004 3.13932 D3 -3.13734 -0.00000 0.00000 0.00003 0.00003 -3.13732 D4 0.00110 0.00000 0.00000 0.00020 0.00020 0.00130 D5 0.00060 0.00000 0.00000 0.00011 0.00011 0.00071 D6 3.14104 0.00000 0.00000 0.00003 0.00003 3.14107 D7 3.13880 -0.00000 0.00000 -0.00005 -0.00005 3.13876 D8 -0.00394 -0.00000 0.00000 -0.00013 -0.00013 -0.00407 D9 -0.00084 0.00000 0.00000 0.00013 0.00013 -0.00071 D10 3.13734 0.00000 0.00000 -0.00003 -0.00003 3.13732 D11 -3.13929 -0.00000 0.00000 -0.00004 -0.00004 -3.13932 D12 -0.00110 -0.00000 0.00000 -0.00020 -0.00020 -0.00130 D13 -0.00060 -0.00000 0.00000 -0.00011 -0.00011 -0.00071 D14 -3.14104 -0.00000 0.00000 -0.00003 -0.00003 -3.14107 D15 -3.13880 0.00000 0.00000 0.00005 0.00005 -3.13876 D16 0.00394 0.00000 0.00000 0.00013 0.00013 0.00407 D17 0.00199 0.00000 0.00000 0.00008 0.00008 0.00207 D18 -3.08647 0.00000 0.00000 0.00021 0.00021 -3.08626 D19 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D20 0.05397 0.00000 0.00000 0.00013 0.00013 0.05410 D21 -0.00199 -0.00000 0.00000 -0.00008 -0.00008 -0.00207 D22 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D23 3.08647 -0.00000 0.00000 -0.00021 -0.00021 3.08626 D24 -0.05397 -0.00000 0.00000 -0.00013 -0.00013 -0.05410 D25 -2.73929 -0.00000 0.00000 -0.00005 -0.00005 -2.73935 D26 -0.45676 -0.00000 0.00000 -0.00008 -0.00008 -0.45684 D27 0.45676 0.00000 0.00000 0.00008 0.00008 0.45684 D28 2.73929 0.00000 0.00000 0.00005 0.00005 2.73935 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000355 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-7.603096D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0 ! ! R3 R(1,14) 1.085 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3937 -DE/DX = -0.0001 ! ! R5 R(2,13) 1.9226 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,12) 1.085 -DE/DX = 0.0 ! ! R8 R(4,5) 1.408 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.087 -DE/DX = 0.0 ! ! R10 R(5,6) 1.408 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.3935 -DE/DX = 0.0 ! ! R12 R(6,7) 1.087 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0135 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0135 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5595 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.4623 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.978 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6976 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.6511 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.6511 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5595 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.4623 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.978 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9295 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.4288 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.6417 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.3243 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.8022 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.8022 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.9295 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.4288 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.6417 -DE/DX = 0.0 ! ! A19 A(5,8,9) 114.9551 -DE/DX = 0.0 ! ! A20 A(5,8,10) 114.9551 -DE/DX = 0.0 ! ! A21 A(9,8,10) 111.0315 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0482 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.8678 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -179.7566 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.063 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0345 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9686 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 179.8402 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) -0.2257 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0482 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 179.7566 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -179.8678 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) -0.063 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0345 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.9686 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -179.8402 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.2257 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.1138 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -176.8416 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) -179.9522 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 3.0924 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.1138 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.9522 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 176.8416 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -3.0924 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) -156.95 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) -26.1704 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 26.1704 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) 156.95 -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 0.179577D+01 0.456440D+01 0.152252D+02 x 0.149084D+01 0.378934D+01 0.126399D+02 y 0.523882D+00 0.133158D+01 0.444166D+01 z -0.853077D+00 -0.216831D+01 -0.723269D+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 0.110994D+03 0.164476D+02 0.183004D+02 aniso 0.117463D+03 0.174062D+02 0.193670D+02 xx 0.161830D+03 0.239807D+02 0.266821D+02 yx 0.518456D+00 0.768272D-01 0.854818D-01 yy 0.422846D+02 0.626592D+01 0.697178D+01 zx -0.280437D+02 -0.415565D+01 -0.462378D+01 zy -0.296667D+00 -0.439615D-01 -0.489137D-01 zz 0.128867D+03 0.190962D+02 0.212474D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00376843 0.00069974 -0.00061442 6 2.18629945 -0.76415022 -1.24767116 6 4.50598764 -0.78511334 -0.00061442 6 4.63308187 -0.03118711 2.51808303 6 2.45074378 0.75348732 3.82256596 6 0.13162468 0.75317991 2.51808303 1 -1.57874711 1.34984798 3.48648980 7 2.60236239 1.62362163 6.30325804 1 0.97667732 1.49051686 7.30705610 1 4.08721845 0.94851328 7.30705610 1 6.44446142 -0.04817491 3.48648980 1 6.20519812 -1.38898123 -0.97623851 35 2.00395055 -1.81064468 -4.72206146 1 -1.80707961 0.00713699 -0.97623851 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.179577D+01 0.456440D+01 0.152252D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.179577D+01 0.456440D+01 0.152252D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.110994D+03 0.164476D+02 0.183004D+02 aniso 0.117463D+03 0.174062D+02 0.193670D+02 xx 0.111072D+03 0.164592D+02 0.183133D+02 yx -0.100334D+02 -0.148679D+01 -0.165428D+01 yy 0.552393D+02 0.818562D+01 0.910773D+01 zx 0.640983D+01 0.949839D+00 0.105684D+01 zy 0.367858D+02 0.545110D+01 0.606516D+01 zz 0.166670D+03 0.246980D+02 0.274802D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-31G(d)\C6H6Br1N1\BESSELMAN\14-Jan- 2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C6H6NBr 4-bromoaniline Cs\\0,1\C,-0.0012715123,-0.000116345,-0 .0016091141\C,0.0018322223,-0.001534845,1.3920975652\C,1.2018265304,-0 .0001163449,2.100928717\C,2.409677489,0.0017292664,1.4072135461\C,2.43 57038845,0.0014560774,-0.0005937764\C,1.208793395,0.0017292663,-0.6914 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SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 11 minutes 23.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 57.8 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 08:32:28 2021.