Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556780/Gau-17560.inp" -scrdir="/scratch/webmo-13362/556780/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17561. 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; --------------------------------------------------- C6H7NBr(+1) para-brominated arenium cation in water --------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 N 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 9 B10 4 A9 3 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 3 A11 4 D10 0 Br 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.48335 B2 1.35027 B3 1.44405 B4 1.44405 B5 1.35027 B6 1.08563 B7 1.08611 B8 1.32089 B9 1.01492 B10 1.01492 B11 1.08611 B12 1.08563 B13 2.0085 B14 1.09424 A1 122.23071 A2 119.89625 A3 120.31994 A4 119.89625 A5 120.59471 A6 119.03689 A7 119.83996 A8 121.74666 A9 121.74666 A10 121.065 A11 120.59471 A12 106.57194 A13 111.97485 D1 -0.00851 D2 0.66518 D3 -0.66518 D4 -179.71556 D5 179.82641 D6 -179.20447 D7 179.69592 D8 0.17436 D9 -179.50674 D10 179.71556 D11 117.48948 D12 -130.28703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4834 estimate D2E/DX2 ! ! R2 R(1,6) 1.4834 estimate D2E/DX2 ! ! R3 R(1,14) 2.0085 estimate D2E/DX2 ! ! R4 R(1,15) 1.0942 estimate D2E/DX2 ! ! R5 R(2,3) 1.3503 estimate D2E/DX2 ! ! R6 R(2,13) 1.0856 estimate D2E/DX2 ! ! R7 R(3,4) 1.4441 estimate D2E/DX2 ! ! R8 R(3,12) 1.0861 estimate D2E/DX2 ! ! R9 R(4,5) 1.4441 estimate D2E/DX2 ! ! R10 R(4,9) 1.3209 estimate D2E/DX2 ! ! R11 R(5,6) 1.3503 estimate D2E/DX2 ! ! R12 R(5,8) 1.0861 estimate D2E/DX2 ! ! R13 R(6,7) 1.0856 estimate D2E/DX2 ! ! R14 R(9,10) 1.0149 estimate D2E/DX2 ! ! R15 R(9,11) 1.0149 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.4199 estimate D2E/DX2 ! ! A2 A(2,1,14) 106.5719 estimate D2E/DX2 ! ! A3 A(2,1,15) 111.9748 estimate D2E/DX2 ! ! A4 A(6,1,14) 106.5719 estimate D2E/DX2 ! ! A5 A(6,1,15) 111.9748 estimate D2E/DX2 ! ! A6 A(14,1,15) 103.2643 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.2307 estimate D2E/DX2 ! ! A8 A(1,2,13) 117.174 estimate D2E/DX2 ! ! A9 A(3,2,13) 120.5947 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.8963 estimate D2E/DX2 ! ! A11 A(2,3,12) 121.065 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.0369 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.3199 estimate D2E/DX2 ! ! A14 A(3,4,9) 119.84 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.84 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.8963 estimate D2E/DX2 ! ! A17 A(4,5,8) 119.0369 estimate D2E/DX2 ! ! A18 A(6,5,8) 121.065 estimate D2E/DX2 ! ! A19 A(1,6,5) 122.2307 estimate D2E/DX2 ! ! A20 A(1,6,7) 117.174 estimate D2E/DX2 ! ! A21 A(5,6,7) 120.5947 estimate D2E/DX2 ! ! A22 A(4,9,10) 121.7467 estimate D2E/DX2 ! ! A23 A(4,9,11) 121.7467 estimate D2E/DX2 ! ! A24 A(10,9,11) 116.5051 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.6036 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 179.6633 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 117.4895 estimate D2E/DX2 ! ! D4 D(14,1,2,13) -62.2435 estimate D2E/DX2 ! ! D5 D(15,1,2,3) -130.287 estimate D2E/DX2 ! ! D6 D(15,1,2,13) 49.98 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.6036 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -179.6633 estimate D2E/DX2 ! ! D9 D(14,1,6,5) -117.4895 estimate D2E/DX2 ! ! D10 D(14,1,6,7) 62.2435 estimate D2E/DX2 ! ! D11 D(15,1,6,5) 130.287 estimate D2E/DX2 ! ! D12 D(15,1,6,7) -49.98 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -0.0085 estimate D2E/DX2 ! ! D14 D(1,2,3,12) -179.5067 estimate D2E/DX2 ! ! D15 D(13,2,3,4) 179.7156 estimate D2E/DX2 ! ! D16 D(13,2,3,12) 0.2173 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.6652 estimate D2E/DX2 ! ! D18 D(2,3,4,9) -179.2045 estimate D2E/DX2 ! ! D19 D(12,3,4,5) -179.8264 estimate D2E/DX2 ! ! D20 D(12,3,4,9) 0.3039 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.6652 estimate D2E/DX2 ! ! D22 D(3,4,5,8) 179.8264 estimate D2E/DX2 ! ! D23 D(9,4,5,6) 179.2045 estimate D2E/DX2 ! ! D24 D(9,4,5,8) -0.3039 estimate D2E/DX2 ! ! D25 D(3,4,9,10) 179.6959 estimate D2E/DX2 ! ! D26 D(3,4,9,11) 0.1744 estimate D2E/DX2 ! ! D27 D(5,4,9,10) -0.1744 estimate D2E/DX2 ! ! D28 D(5,4,9,11) -179.6959 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.0085 estimate D2E/DX2 ! ! D30 D(4,5,6,7) -179.7156 estimate D2E/DX2 ! ! D31 D(8,5,6,1) 179.5067 estimate D2E/DX2 ! ! D32 D(8,5,6,7) -0.2173 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= 81 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 1.483354 3 6 0 1.142203 0.000000 2.203493 4 6 0 2.418724 -0.000186 1.528379 5 6 0 2.480416 0.014099 0.085717 6 6 0 1.339670 0.014115 -0.636729 7 1 0 1.372847 0.020140 -1.721838 8 1 0 3.451660 0.016556 -0.400401 9 7 0 3.535329 -0.016094 2.233851 10 1 0 4.447753 -0.021271 1.789428 11 1 0 3.525702 -0.030986 3.248612 12 1 0 1.120126 -0.008009 3.289347 13 1 0 -0.965794 -0.004500 1.979157 14 35 0 -0.888584 -1.707720 -0.572862 15 1 0 -0.656149 0.774060 -0.409464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483354 0.000000 3 C 2.481937 1.350270 0.000000 4 C 2.861148 2.419143 1.444051 0.000000 5 C 2.481937 2.847113 2.505193 1.444051 0.000000 6 C 1.483354 2.507921 2.847113 2.419143 1.350270 7 H 2.202236 3.486886 3.932153 3.414408 2.119906 8 H 3.474846 3.932272 3.480536 2.188019 1.086108 9 N 4.181973 3.614147 2.393373 1.320890 2.393373 10 H 4.794269 4.458323 3.331450 2.045862 2.602748 11 H 4.794269 3.943053 2.602748 2.045862 3.331450 12 H 3.474846 2.125172 1.086108 2.188019 3.480536 13 H 2.202236 1.085633 2.119906 3.414408 3.932153 14 Br 2.008497 2.816720 3.840384 4.274245 3.840384 15 H 1.094240 2.147664 3.265086 3.716119 3.265086 6 7 8 9 10 6 C 0.000000 7 H 1.085633 0.000000 8 H 2.125172 2.463265 0.000000 9 N 3.614147 4.508339 2.635782 0.000000 10 H 3.943053 4.667521 2.406030 1.014916 0.000000 11 H 4.458323 5.416897 3.650074 1.014916 1.726120 12 H 3.932272 5.017633 4.364733 2.635782 3.650074 13 H 3.486886 4.378038 5.017633 4.508339 5.416897 14 Br 2.816720 3.069156 4.673392 5.505474 6.074621 15 H 2.147664 2.531314 4.177080 5.017963 5.614045 11 12 13 14 15 11 H 0.000000 12 H 2.406030 0.000000 13 H 4.667521 2.463265 0.000000 14 Br 6.074621 4.673392 3.069156 0.000000 15 H 5.614045 4.177080 2.531314 2.497990 0.000000 Stoichiometry C6H7BrN(1+) Framework group CS[SG(C2HBrN),X(C4H6)] Deg. of freedom 22 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 -0.693756 -0.696558 -0.000000 2 6 0 -0.700818 0.095826 1.253961 3 6 0 -0.700818 1.446095 1.252596 4 6 0 -0.693587 2.164590 0.000000 5 6 0 -0.700818 1.446095 -1.252596 6 6 0 -0.700818 0.095826 -1.253961 7 1 0 -0.701577 -0.455775 -2.189019 8 1 0 -0.698045 2.007478 -2.182367 9 7 0 -0.677686 3.485384 0.000000 10 1 0 -0.667654 4.019315 -0.863060 11 1 0 -0.667654 4.019315 0.863060 12 1 0 -0.698045 2.007478 2.182367 13 1 0 -0.701577 -0.455775 2.189019 14 35 0 1.013996 -1.753743 -0.000000 15 1 0 -1.467824 -1.469980 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7456693 0.7309810 0.6749589 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 56 symmetry adapted basis functions of A" symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 544.9921241703 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 15. 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 -0.693756 -0.696558 -0.000000 2 C 2 1.9255 1.100 -0.700818 0.095826 1.253961 3 C 3 1.9255 1.100 -0.700818 1.446095 1.252596 4 C 4 1.9255 1.100 -0.693587 2.164590 0.000000 5 C 5 1.9255 1.100 -0.700818 1.446095 -1.252596 6 C 6 1.9255 1.100 -0.700818 0.095826 -1.253961 7 H 7 1.4430 1.100 -0.701577 -0.455775 -2.189019 8 H 8 1.4430 1.100 -0.698045 2.007478 -2.182367 9 N 9 1.8300 1.100 -0.677686 3.485384 0.000000 10 H 10 1.4430 1.100 -0.667654 4.019315 -0.863060 11 H 11 1.4430 1.100 -0.667654 4.019315 0.863060 12 H 12 1.4430 1.100 -0.698045 2.007478 2.182367 13 H 13 1.4430 1.100 -0.701577 -0.455775 2.189019 14 Br 14 2.0945 1.100 1.013996 -1.753743 -0.000000 15 H 15 1.4430 1.100 -1.467824 -1.469980 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 6.72D-04 NBF= 93 56 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 93 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') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=93841400. 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= 5989707. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1401. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1055 178. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1401. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 924 83. Error on total polarization charges = 0.00635 SCF Done: E(RB3LYP) = -2859.13355395 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0066 ********************************************************************** 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') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.93162 -61.89355 -56.41467 -56.41030 -56.41018 Alpha occ. eigenvalues -- -14.43595 -10.32642 -10.28993 -10.25948 -10.25948 Alpha occ. eigenvalues -- -10.24468 -10.24467 -8.60453 -6.55929 -6.54519 Alpha occ. eigenvalues -- -6.54485 -2.67466 -2.67086 -2.67057 -2.65934 Alpha occ. eigenvalues -- -2.65934 -1.00953 -0.90521 -0.82051 -0.81078 Alpha occ. eigenvalues -- -0.74594 -0.67163 -0.66972 -0.59070 -0.58082 Alpha occ. eigenvalues -- -0.54362 -0.48939 -0.48193 -0.47898 -0.46798 Alpha occ. eigenvalues -- -0.43787 -0.41033 -0.39074 -0.32837 -0.31446 Alpha occ. eigenvalues -- -0.30147 -0.29455 Alpha virt. eigenvalues -- -0.13518 -0.04204 -0.02519 0.05881 0.06530 Alpha virt. eigenvalues -- 0.08738 0.09248 0.13051 0.14064 0.15497 Alpha virt. eigenvalues -- 0.15860 0.16908 0.21550 0.24240 0.28598 Alpha virt. eigenvalues -- 0.29664 0.31379 0.38020 0.39492 0.41975 Alpha virt. eigenvalues -- 0.42853 0.45457 0.45837 0.47170 0.48015 Alpha virt. eigenvalues -- 0.48381 0.48522 0.50964 0.51849 0.54000 Alpha virt. eigenvalues -- 0.54786 0.55818 0.56854 0.58723 0.60021 Alpha virt. eigenvalues -- 0.60714 0.64817 0.68927 0.69783 0.74492 Alpha virt. eigenvalues -- 0.76760 0.80583 0.80771 0.82720 0.82777 Alpha virt. eigenvalues -- 0.84145 0.84886 0.88570 0.89535 0.92394 Alpha virt. eigenvalues -- 0.94527 0.96105 1.03305 1.06232 1.11022 Alpha virt. eigenvalues -- 1.12108 1.12305 1.20891 1.28315 1.34280 Alpha virt. eigenvalues -- 1.37902 1.40505 1.40970 1.44463 1.46318 Alpha virt. eigenvalues -- 1.54304 1.55056 1.59072 1.66072 1.67738 Alpha virt. eigenvalues -- 1.73079 1.81343 1.84843 1.88796 1.90730 Alpha virt. eigenvalues -- 1.92516 1.94460 1.99891 2.02372 2.08027 Alpha virt. eigenvalues -- 2.11952 2.16195 2.16338 2.23770 2.29174 Alpha virt. eigenvalues -- 2.32006 2.38133 2.40333 2.50816 2.52125 Alpha virt. eigenvalues -- 2.54409 2.58573 2.64724 2.67602 2.78455 Alpha virt. eigenvalues -- 2.79495 3.05585 3.24375 3.77493 4.01489 Alpha virt. eigenvalues -- 4.08433 4.14700 4.27401 4.33676 4.63593 Alpha virt. eigenvalues -- 8.60448 73.10833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.127074 0.344721 -0.030039 -0.040442 -0.030039 0.344721 2 C 0.344721 4.917127 0.600150 0.005485 -0.026692 -0.027342 3 C -0.030039 0.600150 4.893249 0.446132 -0.056514 -0.026692 4 C -0.040442 0.005485 0.446132 4.475174 0.446132 0.005485 5 C -0.030039 -0.026692 -0.056514 0.446132 4.893249 0.600150 6 C 0.344721 -0.027342 -0.026692 0.005485 0.600150 4.917127 7 H -0.041251 0.003684 0.000372 0.003335 -0.025112 0.364392 8 H 0.004744 -0.000370 0.004465 -0.040007 0.364813 -0.033155 9 N 0.000325 0.004859 -0.059759 0.373600 -0.059759 0.004859 10 H 0.000007 -0.000134 0.004003 -0.019422 -0.004351 0.000060 11 H 0.000007 0.000060 -0.004351 -0.019422 0.004003 -0.000134 12 H 0.004744 -0.033155 0.364813 -0.040007 0.004465 -0.000370 13 H -0.041251 0.364392 -0.025112 0.003335 0.000372 0.003684 14 Br 0.235627 -0.047888 0.001932 -0.001373 0.001932 -0.047888 15 H 0.363335 -0.032911 0.001619 0.000281 0.001619 -0.032911 7 8 9 10 11 12 1 C -0.041251 0.004744 0.000325 0.000007 0.000007 0.004744 2 C 0.003684 -0.000370 0.004859 -0.000134 0.000060 -0.033155 3 C 0.000372 0.004465 -0.059759 0.004003 -0.004351 0.364813 4 C 0.003335 -0.040007 0.373600 -0.019422 -0.019422 -0.040007 5 C -0.025112 0.364813 -0.059759 -0.004351 0.004003 0.004465 6 C 0.364392 -0.033155 0.004859 0.000060 -0.000134 -0.000370 7 H 0.476958 -0.004915 -0.000107 -0.000009 0.000003 0.000008 8 H -0.004915 0.491827 -0.006209 0.004376 -0.000083 -0.000067 9 N -0.000107 -0.006209 6.844623 0.309485 0.309485 -0.006209 10 H -0.000009 0.004376 0.309485 0.303812 -0.017666 -0.000083 11 H 0.000003 -0.000083 0.309485 -0.017666 0.303812 0.004376 12 H 0.000008 -0.000067 -0.006209 -0.000083 0.004376 0.491827 13 H -0.000094 0.000008 -0.000107 0.000003 -0.000009 -0.004915 14 Br 0.000097 -0.000145 0.000007 -0.000001 -0.000001 -0.000145 15 H -0.002241 -0.000108 0.000005 -0.000000 -0.000000 -0.000108 13 14 15 1 C -0.041251 0.235627 0.363335 2 C 0.364392 -0.047888 -0.032911 3 C -0.025112 0.001932 0.001619 4 C 0.003335 -0.001373 0.000281 5 C 0.000372 0.001932 0.001619 6 C 0.003684 -0.047888 -0.032911 7 H -0.000094 0.000097 -0.002241 8 H 0.000008 -0.000145 -0.000108 9 N -0.000107 0.000007 0.000005 10 H 0.000003 -0.000001 -0.000000 11 H -0.000009 -0.000001 -0.000000 12 H -0.004915 -0.000145 -0.000108 13 H 0.476958 0.000097 -0.002241 14 Br 0.000097 34.956706 -0.036184 15 H -0.002241 -0.036184 0.468158 Mulliken charges: 1 1 C -0.242284 2 C -0.071984 3 C -0.114268 4 C 0.401713 5 C -0.114268 6 C -0.071984 7 H 0.224881 8 H 0.214826 9 N -0.715099 10 H 0.419922 11 H 0.419922 12 H 0.214826 13 H 0.224881 14 Br -0.062773 15 H 0.271689 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029405 2 C 0.152897 3 C 0.100558 4 C 0.401713 5 C 0.100558 6 C 0.152897 9 N 0.124744 14 Br -0.062773 Electronic spatial extent (au): = 1557.3167 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5954 Y= 10.0908 Z= 0.0000 Tot= 11.0879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3547 YY= -16.0450 ZZ= -44.7084 XY= -5.4622 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.6520 YY= 22.6577 ZZ= -6.0057 XY= -5.4622 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.9437 YYY= 116.9026 ZZZ= -0.0000 XYY= -18.1219 XXY= -18.7354 XXZ= -0.0000 XZZ= -0.2833 YZZ= 5.0539 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -284.5876 YYYY= -533.9534 ZZZZ= -261.2752 XXXY= 186.7870 XXXZ= 0.0000 YYYX= 78.2890 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -221.5814 XXZZ= -101.0460 YYZZ= -183.0936 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 51.4753 N-N= 5.449921241703D+02 E-N=-7.874740904535D+03 KE= 2.840499281516D+03 Symmetry A' KE= 2.380405005238D+03 Symmetry A" KE= 4.600942762781D+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 0.001243901 0.002822092 0.000804804 2 6 0.001772974 -0.000507057 0.002994468 3 6 -0.004384413 0.000004262 -0.000136233 4 6 0.008769403 0.000102309 0.005542025 5 6 -0.002005347 0.000029328 -0.003901202 6 6 0.003468621 -0.000489192 0.000311038 7 1 0.000139285 0.000228522 0.000678898 8 1 -0.000801553 0.000349818 0.000466293 9 7 -0.006762655 -0.000048238 -0.004273611 10 1 -0.000180885 -0.000000542 -0.000201903 11 1 -0.000259999 -0.000001376 -0.000076702 12 1 0.000074905 0.000359053 -0.000920739 13 1 0.000671560 0.000234130 -0.000163448 14 35 -0.002115814 -0.002161231 -0.001351362 15 1 0.000370016 -0.000921879 0.000227674 ------------------------------------------------------------------- Cartesian Forces: Max 0.008769403 RMS 0.002404592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008521653 RMS 0.001300651 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01095 0.01579 0.01611 0.01780 0.01947 Eigenvalues --- 0.02019 0.02206 0.02267 0.02738 0.02738 Eigenvalues --- 0.04992 0.07435 0.11632 0.13832 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16836 0.22000 0.22370 0.23564 0.25000 Eigenvalues --- 0.33025 0.33667 0.34327 0.35266 0.35266 Eigenvalues --- 0.35322 0.35322 0.37927 0.38495 0.45159 Eigenvalues --- 0.45159 0.51512 0.54964 0.61710 RFO step: Lambda=-3.67993082D-04 EMin= 1.09463412D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01214862 RMS(Int)= 0.00012874 Iteration 2 RMS(Cart)= 0.00013465 RMS(Int)= 0.00001940 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001940 ClnCor: largest displacement from symmetrization is 1.32D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80313 0.00110 0.00000 0.00291 0.00291 2.80604 R2 2.80313 0.00110 0.00000 0.00291 0.00291 2.80604 R3 3.79551 0.00317 0.00000 0.02285 0.02285 3.81836 R4 2.06781 -0.00097 0.00000 -0.00282 -0.00282 2.06500 R5 2.55164 -0.00328 0.00000 -0.00597 -0.00597 2.54567 R6 2.05155 -0.00067 0.00000 -0.00190 -0.00190 2.04965 R7 2.72886 0.00166 0.00000 0.00452 0.00452 2.73338 R8 2.05245 -0.00092 0.00000 -0.00262 -0.00262 2.04983 R9 2.72886 0.00166 0.00000 0.00452 0.00452 2.73338 R10 2.49612 -0.00852 0.00000 -0.01380 -0.01380 2.48232 R11 2.55164 -0.00328 0.00000 -0.00597 -0.00597 2.54567 R12 2.05245 -0.00092 0.00000 -0.00262 -0.00262 2.04983 R13 2.05155 -0.00067 0.00000 -0.00190 -0.00190 2.04965 R14 1.91791 -0.00007 0.00000 -0.00016 -0.00016 1.91775 R15 1.91791 -0.00007 0.00000 -0.00016 -0.00016 1.91775 A1 2.01446 0.00031 0.00000 0.00237 0.00235 2.01681 A2 1.86003 0.00037 0.00000 0.00621 0.00617 1.86620 A3 1.95433 -0.00019 0.00000 -0.00276 -0.00276 1.95157 A4 1.86003 0.00037 0.00000 0.00621 0.00617 1.86620 A5 1.95433 -0.00019 0.00000 -0.00276 -0.00276 1.95157 A6 1.80230 -0.00074 0.00000 -0.00947 -0.00946 1.79284 A7 2.13333 -0.00009 0.00000 -0.00125 -0.00130 2.13203 A8 2.04507 0.00021 0.00000 0.00169 0.00163 2.04670 A9 2.10477 -0.00012 0.00000 -0.00036 -0.00042 2.10435 A10 2.09258 0.00002 0.00000 0.00019 0.00019 2.09277 A11 2.11298 0.00005 0.00000 0.00030 0.00028 2.11327 A12 2.07759 -0.00006 0.00000 -0.00042 -0.00044 2.07715 A13 2.09998 -0.00016 0.00000 -0.00008 -0.00008 2.09990 A14 2.09160 0.00008 0.00000 0.00004 0.00004 2.09164 A15 2.09160 0.00008 0.00000 0.00004 0.00004 2.09164 A16 2.09258 0.00002 0.00000 0.00019 0.00019 2.09277 A17 2.07759 -0.00006 0.00000 -0.00042 -0.00044 2.07715 A18 2.11298 0.00005 0.00000 0.00030 0.00028 2.11327 A19 2.13333 -0.00009 0.00000 -0.00125 -0.00130 2.13203 A20 2.04507 0.00021 0.00000 0.00169 0.00163 2.04670 A21 2.10477 -0.00012 0.00000 -0.00036 -0.00042 2.10435 A22 2.12488 -0.00017 0.00000 -0.00104 -0.00104 2.12384 A23 2.12488 -0.00017 0.00000 -0.00104 -0.00104 2.12384 A24 2.03340 0.00033 0.00000 0.00208 0.00208 2.03548 D1 -0.01054 -0.00005 0.00000 0.01566 0.01566 0.00512 D2 3.13572 -0.00035 0.00000 -0.00416 -0.00417 3.13155 D3 2.05058 0.00087 0.00000 0.02918 0.02920 2.07978 D4 -1.08635 0.00056 0.00000 0.00936 0.00937 -1.07698 D5 -2.27394 0.00011 0.00000 0.02009 0.02009 -2.25385 D6 0.87231 -0.00019 0.00000 0.00027 0.00027 0.87258 D7 0.01054 0.00005 0.00000 -0.01566 -0.01566 -0.00512 D8 -3.13572 0.00035 0.00000 0.00416 0.00417 -3.13155 D9 -2.05058 -0.00087 0.00000 -0.02918 -0.02920 -2.07978 D10 1.08635 -0.00056 0.00000 -0.00936 -0.00937 1.07698 D11 2.27394 -0.00011 0.00000 -0.02009 -0.02009 2.25385 D12 -0.87231 0.00019 0.00000 -0.00027 -0.00027 -0.87258 D13 -0.00015 0.00002 0.00000 -0.00775 -0.00773 -0.00788 D14 -3.13298 -0.00025 0.00000 -0.01727 -0.01726 3.13294 D15 3.13663 0.00033 0.00000 0.01274 0.01274 -3.13382 D16 0.00379 0.00007 0.00000 0.00322 0.00321 0.00700 D17 0.01161 0.00001 0.00000 -0.00127 -0.00126 0.01035 D18 -3.12771 -0.00006 0.00000 -0.00157 -0.00157 -3.12927 D19 -3.13856 0.00027 0.00000 0.00807 0.00807 -3.13049 D20 0.00530 0.00019 0.00000 0.00777 0.00777 0.01307 D21 -0.01161 -0.00001 0.00000 0.00127 0.00126 -0.01035 D22 3.13856 -0.00027 0.00000 -0.00807 -0.00807 3.13049 D23 3.12771 0.00006 0.00000 0.00157 0.00157 3.12927 D24 -0.00530 -0.00019 0.00000 -0.00777 -0.00777 -0.01307 D25 3.13629 0.00005 0.00000 0.00059 0.00059 3.13688 D26 0.00304 0.00003 0.00000 -0.00029 -0.00029 0.00276 D27 -0.00304 -0.00003 0.00000 0.00029 0.00029 -0.00276 D28 -3.13629 -0.00005 0.00000 -0.00059 -0.00059 -3.13688 D29 0.00015 -0.00002 0.00000 0.00775 0.00773 0.00788 D30 -3.13663 -0.00033 0.00000 -0.01274 -0.01274 3.13382 D31 3.13298 0.00025 0.00000 0.01727 0.01726 -3.13294 D32 -0.00379 -0.00007 0.00000 -0.00322 -0.00321 -0.00700 Item Value Threshold Converged? Maximum Force 0.008522 0.000450 NO RMS Force 0.001301 0.000300 NO Maximum Displacement 0.063854 0.001800 NO RMS Displacement 0.012185 0.001200 NO Predicted change in Energy=-1.851848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004750 -0.005230 0.002967 2 6 0 0.003049 -0.012076 1.487842 3 6 0 1.142650 -0.005843 2.206158 4 6 0 2.421325 -0.001912 1.530011 5 6 0 2.483050 0.008280 0.084921 6 6 0 1.345105 0.002064 -0.636017 7 1 0 1.378749 0.016848 -1.720020 8 1 0 3.453194 0.021597 -0.400120 9 7 0 3.531793 -0.009869 2.231657 10 1 0 4.443711 -0.011465 1.786369 11 1 0 3.521145 -0.021185 3.246368 12 1 0 1.121008 -0.002975 3.290660 13 1 0 -0.961599 -0.007810 1.983676 14 35 0 -0.922374 -1.698356 -0.594151 15 1 0 -0.641651 0.778138 -0.400276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484892 0.000000 3 C 2.479692 1.347111 0.000000 4 C 2.858621 2.418665 1.446444 0.000000 5 C 2.479692 2.849388 2.509286 1.446444 0.000000 6 C 1.484892 2.512388 2.849388 2.418665 1.347111 7 H 2.203871 3.490526 3.933337 3.413213 2.115979 8 H 3.472026 3.933070 3.483109 2.188769 1.084722 9 N 4.172184 3.606287 2.389282 1.313587 2.389282 10 H 4.783821 4.450685 3.327650 2.038592 2.596056 11 H 4.783821 3.933128 2.596056 2.038592 3.327650 12 H 3.472026 2.121336 1.084722 2.188769 3.483109 13 H 2.203871 1.084626 2.115979 3.413213 3.933337 14 Br 2.020590 2.834545 3.869193 4.309328 3.869193 15 H 1.092751 2.145942 3.254513 3.703553 3.254513 6 7 8 9 10 6 C 0.000000 7 H 1.084626 0.000000 8 H 2.121336 2.458756 0.000000 9 N 3.606287 4.500230 2.633139 0.000000 10 H 3.933128 4.657205 2.400615 1.014829 0.000000 11 H 4.450685 5.408911 3.647371 1.014829 1.727083 12 H 3.933070 5.017344 4.365954 2.633139 3.647371 13 H 3.490526 4.381233 5.017344 4.500230 5.408911 14 Br 2.834545 3.082966 4.705474 5.538572 6.107974 15 H 2.145942 2.530476 4.164146 4.996565 5.591583 11 12 13 14 15 11 H 0.000000 12 H 2.400615 0.000000 13 H 4.657205 2.458756 0.000000 14 Br 6.107974 4.705474 3.082966 0.000000 15 H 5.591583 4.164146 2.530476 2.499883 0.000000 Stoichiometry C6H7BrN(1+) Framework group CS[SG(C2HBrN),X(C4H6)] Deg. of freedom 22 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 -0.689976 -0.672812 0.000000 2 6 0 -0.686541 0.118940 1.256194 3 6 0 -0.686541 1.466050 1.254643 4 6 0 -0.680086 2.185792 0.000000 5 6 0 -0.686541 1.466050 -1.254643 6 6 0 -0.686541 0.118940 -1.256194 7 1 0 -0.698611 -0.431626 -2.190617 8 1 0 -0.692042 2.027109 -2.182977 9 7 0 -0.666058 3.499303 0.000000 10 1 0 -0.657140 4.032309 -0.863542 11 1 0 -0.657140 4.032309 0.863542 12 1 0 -0.692042 2.027109 2.182977 13 1 0 -0.698611 -0.431626 2.190617 14 35 0 0.998064 -1.783355 -0.000000 15 1 0 -1.476868 -1.431036 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7857050 0.7226543 0.6661065 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 56 symmetry adapted basis functions of A" symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 543.4583765121 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 15. 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 -0.689976 -0.672812 -0.000000 2 C 2 1.9255 1.100 -0.686541 0.118940 1.256194 3 C 3 1.9255 1.100 -0.686541 1.466050 1.254643 4 C 4 1.9255 1.100 -0.680086 2.185792 0.000000 5 C 5 1.9255 1.100 -0.686541 1.466050 -1.254643 6 C 6 1.9255 1.100 -0.686541 0.118940 -1.256194 7 H 7 1.4430 1.100 -0.698611 -0.431626 -2.190617 8 H 8 1.4430 1.100 -0.692042 2.027109 -2.182977 9 N 9 1.8300 1.100 -0.666058 3.499303 0.000000 10 H 10 1.4430 1.100 -0.657140 4.032309 -0.863542 11 H 11 1.4430 1.100 -0.657140 4.032309 0.863542 12 H 12 1.4430 1.100 -0.692042 2.027109 2.182977 13 H 13 1.4430 1.100 -0.698611 -0.431626 2.190617 14 Br 14 2.0945 1.100 0.998064 -1.783355 -0.000000 15 H 15 1.4430 1.100 -1.476868 -1.431036 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 6.70D-04 NBF= 93 56 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 93 56 Initial guess from the checkpoint file: "/scratch/webmo-13362/556780/Gau-17561.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999987 0.000000 -0.000000 0.005073 Ang= 0.58 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') (A') (A') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=93841400. 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= 6006675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1415 1289. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 668 369. Error on total polarization charges = 0.00636 SCF Done: E(RB3LYP) = -2859.13375159 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0066 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 0.000848988 -0.000165700 0.000535368 2 6 0.000034846 0.000242710 -0.000226895 3 6 -0.001179027 0.000135047 -0.000333994 4 6 0.002234209 -0.000273986 0.001409962 5 6 -0.000808625 0.000138949 -0.000920170 6 6 -0.000191416 0.000240326 0.000131175 7 1 -0.000106765 -0.000259291 -0.000021201 8 1 0.000162911 0.000042838 0.000166620 9 7 -0.001178380 -0.000051018 -0.000744952 10 1 0.000234376 -0.000002832 0.000083788 11 1 0.000176309 -0.000003444 0.000175680 12 1 0.000220163 0.000043442 0.000076017 13 1 -0.000063424 -0.000258835 -0.000089790 14 35 -0.000138844 0.000374503 -0.000085241 15 1 -0.000245321 -0.000202708 -0.000156367 ------------------------------------------------------------------- Cartesian Forces: Max 0.002234209 RMS 0.000557487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908893 RMS 0.000239011 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.98D-04 DEPred=-1.85D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.49D-02 DXNew= 5.0454D-01 2.2465D-01 Trust test= 1.07D+00 RLast= 7.49D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01057 0.01578 0.01605 0.01842 0.01946 Eigenvalues --- 0.02060 0.02206 0.02250 0.02738 0.02738 Eigenvalues --- 0.05041 0.06875 0.11628 0.14161 0.15975 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16299 Eigenvalues --- 0.16943 0.21999 0.22370 0.23587 0.25000 Eigenvalues --- 0.33319 0.33671 0.34433 0.35266 0.35302 Eigenvalues --- 0.35322 0.35568 0.36729 0.38497 0.45159 Eigenvalues --- 0.45169 0.51521 0.55169 0.59274 RFO step: Lambda=-2.43909051D-05 EMin= 1.05746930D-02 Quartic linear search produced a step of 0.06141. Iteration 1 RMS(Cart)= 0.00303266 RMS(Int)= 0.00000757 Iteration 2 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 ClnCor: largest displacement from symmetrization is 9.50D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80604 -0.00040 0.00018 -0.00144 -0.00126 2.80478 R2 2.80604 -0.00040 0.00018 -0.00144 -0.00126 2.80478 R3 3.81836 -0.00022 0.00140 -0.00159 -0.00019 3.81817 R4 2.06500 0.00005 -0.00017 0.00015 -0.00002 2.06497 R5 2.54567 -0.00008 -0.00037 -0.00019 -0.00055 2.54512 R6 2.04965 0.00001 -0.00012 0.00004 -0.00008 2.04956 R7 2.73338 0.00073 0.00028 0.00218 0.00246 2.73584 R8 2.04983 0.00007 -0.00016 0.00020 0.00004 2.04987 R9 2.73338 0.00073 0.00028 0.00218 0.00246 2.73584 R10 2.48232 -0.00091 -0.00085 -0.00163 -0.00247 2.47985 R11 2.54567 -0.00008 -0.00037 -0.00019 -0.00055 2.54512 R12 2.04983 0.00007 -0.00016 0.00020 0.00004 2.04987 R13 2.04965 0.00001 -0.00012 0.00004 -0.00008 2.04956 R14 1.91775 0.00017 -0.00001 0.00041 0.00040 1.91815 R15 1.91775 0.00017 -0.00001 0.00041 0.00040 1.91815 A1 2.01681 0.00019 0.00014 0.00107 0.00121 2.01802 A2 1.86620 0.00004 0.00038 0.00108 0.00146 1.86765 A3 1.95157 -0.00001 -0.00017 0.00056 0.00039 1.95196 A4 1.86620 0.00004 0.00038 0.00108 0.00146 1.86765 A5 1.95157 -0.00001 -0.00017 0.00056 0.00039 1.95196 A6 1.79284 -0.00031 -0.00058 -0.00505 -0.00563 1.78721 A7 2.13203 0.00004 -0.00008 -0.00033 -0.00041 2.13162 A8 2.04670 -0.00013 0.00010 -0.00055 -0.00046 2.04625 A9 2.10435 0.00009 -0.00003 0.00093 0.00090 2.10526 A10 2.09277 0.00021 0.00001 0.00108 0.00109 2.09386 A11 2.11327 0.00012 0.00002 0.00097 0.00099 2.11425 A12 2.07715 -0.00033 -0.00003 -0.00205 -0.00207 2.07508 A13 2.09990 -0.00070 -0.00000 -0.00260 -0.00261 2.09729 A14 2.09164 0.00035 0.00000 0.00130 0.00130 2.09295 A15 2.09164 0.00035 0.00000 0.00130 0.00130 2.09295 A16 2.09277 0.00021 0.00001 0.00108 0.00109 2.09386 A17 2.07715 -0.00033 -0.00003 -0.00205 -0.00207 2.07508 A18 2.11327 0.00012 0.00002 0.00097 0.00099 2.11425 A19 2.13203 0.00004 -0.00008 -0.00033 -0.00041 2.13162 A20 2.04670 -0.00013 0.00010 -0.00055 -0.00046 2.04625 A21 2.10435 0.00009 -0.00003 0.00093 0.00090 2.10526 A22 2.12384 0.00011 -0.00006 0.00075 0.00069 2.12453 A23 2.12384 0.00011 -0.00006 0.00075 0.00069 2.12453 A24 2.03548 -0.00023 0.00013 -0.00150 -0.00137 2.03411 D1 0.00512 -0.00000 0.00096 0.00219 0.00315 0.00827 D2 3.13155 0.00008 -0.00026 0.00659 0.00633 3.13788 D3 2.07978 0.00020 0.00179 0.00498 0.00678 2.08656 D4 -1.07698 0.00028 0.00058 0.00939 0.00997 -1.06702 D5 -2.25385 -0.00015 0.00123 -0.00012 0.00111 -2.25273 D6 0.87258 -0.00007 0.00002 0.00429 0.00430 0.87688 D7 -0.00512 0.00000 -0.00096 -0.00219 -0.00315 -0.00827 D8 -3.13155 -0.00008 0.00026 -0.00659 -0.00633 -3.13788 D9 -2.07978 -0.00020 -0.00179 -0.00498 -0.00678 -2.08656 D10 1.07698 -0.00028 -0.00058 -0.00939 -0.00997 1.06702 D11 2.25385 0.00015 -0.00123 0.00012 -0.00111 2.25273 D12 -0.87258 0.00007 -0.00002 -0.00429 -0.00430 -0.87688 D13 -0.00788 -0.00003 -0.00047 -0.00245 -0.00292 -0.01081 D14 3.13294 0.00001 -0.00106 0.00046 -0.00060 3.13234 D15 -3.13382 -0.00012 0.00078 -0.00699 -0.00621 -3.14002 D16 0.00700 -0.00007 0.00020 -0.00408 -0.00388 0.00312 D17 0.01035 0.00006 -0.00008 0.00256 0.00248 0.01283 D18 -3.12927 0.00003 -0.00010 0.00209 0.00199 -3.12728 D19 -3.13049 0.00002 0.00050 -0.00028 0.00021 -3.13028 D20 0.01307 -0.00001 0.00048 -0.00076 -0.00028 0.01279 D21 -0.01035 -0.00006 0.00008 -0.00256 -0.00248 -0.01283 D22 3.13049 -0.00002 -0.00050 0.00028 -0.00021 3.13028 D23 3.12927 -0.00003 0.00010 -0.00209 -0.00199 3.12728 D24 -0.01307 0.00001 -0.00048 0.00076 0.00028 -0.01279 D25 3.13688 0.00003 0.00004 0.00065 0.00069 3.13757 D26 0.00276 0.00000 -0.00002 -0.00019 -0.00020 0.00255 D27 -0.00276 -0.00000 0.00002 0.00019 0.00020 -0.00255 D28 -3.13688 -0.00003 -0.00004 -0.00065 -0.00069 -3.13757 D29 0.00788 0.00003 0.00047 0.00245 0.00292 0.01081 D30 3.13382 0.00012 -0.00078 0.00699 0.00621 3.14002 D31 -3.13294 -0.00001 0.00106 -0.00046 0.00060 -3.13234 D32 -0.00700 0.00007 -0.00020 0.00408 0.00388 -0.00312 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.011539 0.001800 NO RMS Displacement 0.003033 0.001200 NO Predicted change in Energy=-1.297770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005796 -0.004939 0.003629 2 6 0 0.003201 -0.012736 1.487831 3 6 0 1.142394 -0.004536 2.206228 4 6 0 2.423100 -0.001108 1.531138 5 6 0 2.482995 0.009588 0.084672 6 6 0 1.345165 0.001403 -0.635881 7 1 0 1.377663 0.010742 -1.719937 8 1 0 3.453536 0.022730 -0.399629 9 7 0 3.532460 -0.009393 2.232082 10 1 0 4.444874 -0.010744 1.787331 11 1 0 3.522508 -0.020463 3.247013 12 1 0 1.121591 -0.001839 3.290769 13 1 0 -0.961953 -0.013908 1.982601 14 35 0 -0.928380 -1.692495 -0.597907 15 1 0 -0.641044 0.777904 -0.399894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484225 0.000000 3 C 2.478567 1.346819 0.000000 4 C 2.859485 2.420315 1.447745 0.000000 5 C 2.478567 2.849339 2.509663 1.447745 0.000000 6 C 1.484225 2.512215 2.849339 2.420315 1.346819 7 H 2.202940 3.489911 3.933237 3.415050 2.116217 8 H 3.471354 3.933012 3.483190 2.188659 1.084744 9 N 4.171737 3.606882 2.390211 1.312278 2.390211 10 H 4.784040 4.451760 3.328947 2.037965 2.597774 11 H 4.784040 3.934502 2.597774 2.037965 3.328947 12 H 3.471354 2.121674 1.084744 2.188659 3.483190 13 H 2.202940 1.084583 2.116217 3.415050 3.933237 14 Br 2.020489 2.835443 3.873045 4.315790 3.873045 15 H 1.092738 2.145616 3.253418 3.704689 3.253418 6 7 8 9 10 6 C 0.000000 7 H 1.084583 0.000000 8 H 2.121674 2.460205 0.000000 9 N 3.606882 4.501335 2.633091 0.000000 10 H 3.934502 4.659311 2.401389 1.015039 0.000000 11 H 4.451760 5.410354 3.647550 1.015039 1.726709 12 H 3.933012 5.017261 4.365503 2.633091 3.647550 13 H 3.489911 4.379863 5.017261 4.501335 5.410354 14 Br 2.835443 3.078604 4.709830 5.544436 6.114696 15 H 2.145616 2.531053 4.163637 4.996526 5.592180 11 12 13 14 15 11 H 0.000000 12 H 2.401389 0.000000 13 H 4.659311 2.460205 0.000000 14 Br 6.114696 4.709830 3.078604 0.000000 15 H 5.592180 4.163637 2.531053 2.494924 0.000000 Stoichiometry C6H7BrN(1+) Framework group CS[SG(C2HBrN),X(C4H6)] Deg. of freedom 22 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 -0.688709 -0.667990 -0.000000 2 6 0 -0.683171 0.122635 1.256107 3 6 0 -0.683171 1.469453 1.254832 4 6 0 -0.675145 2.191464 0.000000 5 6 0 -0.683171 1.469453 -1.254832 6 6 0 -0.683171 0.122635 -1.256107 7 1 0 -0.690610 -0.428943 -2.189931 8 1 0 -0.687673 2.031249 -2.182751 9 7 0 -0.658877 3.503640 0.000000 10 1 0 -0.649420 4.037339 -0.863355 11 1 0 -0.649420 4.037339 0.863355 12 1 0 -0.687673 2.031249 2.182751 13 1 0 -0.690610 -0.428943 2.189931 14 35 0 0.992085 -1.789288 -0.000000 15 1 0 -1.476187 -1.425587 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7957618 0.7214019 0.6647373 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 56 symmetry adapted basis functions of A" symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 543.3260577339 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 15. 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 -0.688709 -0.667990 -0.000000 2 C 2 1.9255 1.100 -0.683171 0.122635 1.256107 3 C 3 1.9255 1.100 -0.683171 1.469453 1.254832 4 C 4 1.9255 1.100 -0.675145 2.191464 0.000000 5 C 5 1.9255 1.100 -0.683171 1.469453 -1.254832 6 C 6 1.9255 1.100 -0.683171 0.122635 -1.256107 7 H 7 1.4430 1.100 -0.690610 -0.428943 -2.189931 8 H 8 1.4430 1.100 -0.687673 2.031249 -2.182751 9 N 9 1.8300 1.100 -0.658877 3.503640 0.000000 10 H 10 1.4430 1.100 -0.649420 4.037339 -0.863355 11 H 11 1.4430 1.100 -0.649420 4.037339 0.863355 12 H 12 1.4430 1.100 -0.687673 2.031249 2.182751 13 H 13 1.4430 1.100 -0.690610 -0.428943 2.189931 14 Br 14 2.0945 1.100 0.992085 -1.789288 -0.000000 15 H 15 1.4430 1.100 -1.476187 -1.425587 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 6.68D-04 NBF= 93 56 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 93 56 Initial guess from the checkpoint file: "/scratch/webmo-13362/556780/Gau-17561.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000000 0.000000 0.001535 Ang= 0.18 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') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=93841400. 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= 6006675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1406 1273. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1406 1273. Error on total polarization charges = 0.00636 SCF Done: E(RB3LYP) = -2859.13376670 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0066 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 0.000190103 -0.000242141 0.000118513 2 6 0.000001044 0.000030653 -0.000189812 3 6 -0.000106538 -0.000005687 -0.000093684 4 6 0.000057227 0.000115136 0.000036928 5 6 -0.000130313 -0.000005938 -0.000056059 6 6 -0.000171162 0.000028838 0.000082711 7 1 -0.000005066 -0.000009161 -0.000034366 8 1 0.000104330 0.000012361 0.000020490 9 7 -0.000036861 -0.000051612 -0.000023636 10 1 0.000074222 -0.000026667 0.000056581 11 1 0.000083125 -0.000026573 0.000042492 12 1 0.000063221 0.000011928 0.000085546 13 1 -0.000033157 -0.000009457 0.000010089 14 35 -0.000042578 0.000074857 -0.000026407 15 1 -0.000047596 0.000103465 -0.000029387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242141 RMS 0.000083245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141856 RMS 0.000049682 Search for a local minimum. Step number 3 out of a maximum of 81 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= -1.51D-05 DEPred=-1.30D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 5.0454D-01 7.7364D-02 Trust test= 1.16D+00 RLast= 2.58D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00996 0.01566 0.01579 0.01821 0.01946 Eigenvalues --- 0.02113 0.02206 0.02266 0.02738 0.02743 Eigenvalues --- 0.05144 0.06521 0.11647 0.14117 0.15716 Eigenvalues --- 0.15998 0.16000 0.16000 0.16020 0.16084 Eigenvalues --- 0.16977 0.21999 0.22420 0.23259 0.25000 Eigenvalues --- 0.32563 0.33672 0.34381 0.35266 0.35285 Eigenvalues --- 0.35322 0.35442 0.37366 0.38494 0.45106 Eigenvalues --- 0.45159 0.51522 0.55508 0.61655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.63991504D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22709 -0.22709 Iteration 1 RMS(Cart)= 0.00107490 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000036 ClnCor: largest displacement from symmetrization is 2.37D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80478 -0.00013 -0.00029 -0.00019 -0.00047 2.80430 R2 2.80478 -0.00013 -0.00029 -0.00019 -0.00047 2.80430 R3 3.81817 -0.00003 -0.00004 0.00006 0.00002 3.81819 R4 2.06497 0.00011 -0.00001 0.00033 0.00032 2.06529 R5 2.54512 0.00006 -0.00013 0.00016 0.00004 2.54516 R6 2.04956 0.00003 -0.00002 0.00010 0.00008 2.04965 R7 2.73584 0.00005 0.00056 -0.00023 0.00032 2.73617 R8 2.04987 0.00008 0.00001 0.00023 0.00024 2.05011 R9 2.73584 0.00005 0.00056 -0.00023 0.00032 2.73617 R10 2.47985 0.00014 -0.00056 0.00055 -0.00001 2.47983 R11 2.54512 0.00006 -0.00013 0.00016 0.00004 2.54516 R12 2.04987 0.00008 0.00001 0.00023 0.00024 2.05011 R13 2.04956 0.00003 -0.00002 0.00010 0.00008 2.04965 R14 1.91815 0.00004 0.00009 0.00003 0.00012 1.91827 R15 1.91815 0.00004 0.00009 0.00003 0.00012 1.91827 A1 2.01802 0.00001 0.00027 -0.00013 0.00014 2.01816 A2 1.86765 0.00003 0.00033 0.00046 0.00079 1.86845 A3 1.95196 -0.00002 0.00009 -0.00053 -0.00044 1.95152 A4 1.86765 0.00003 0.00033 0.00046 0.00079 1.86845 A5 1.95196 -0.00002 0.00009 -0.00053 -0.00044 1.95152 A6 1.78721 -0.00004 -0.00128 0.00047 -0.00081 1.78640 A7 2.13162 0.00002 -0.00009 0.00010 0.00001 2.13163 A8 2.04625 -0.00002 -0.00010 0.00003 -0.00007 2.04617 A9 2.10526 -0.00001 0.00021 -0.00014 0.00006 2.10532 A10 2.09386 0.00002 0.00025 -0.00006 0.00019 2.09404 A11 2.11425 0.00005 0.00022 0.00023 0.00045 2.11470 A12 2.07508 -0.00008 -0.00047 -0.00016 -0.00064 2.07444 A13 2.09729 -0.00010 -0.00059 0.00005 -0.00054 2.09675 A14 2.09295 0.00005 0.00030 -0.00003 0.00027 2.09321 A15 2.09295 0.00005 0.00030 -0.00003 0.00027 2.09321 A16 2.09386 0.00002 0.00025 -0.00006 0.00019 2.09404 A17 2.07508 -0.00008 -0.00047 -0.00016 -0.00064 2.07444 A18 2.11425 0.00005 0.00022 0.00023 0.00045 2.11470 A19 2.13162 0.00002 -0.00009 0.00010 0.00001 2.13163 A20 2.04625 -0.00002 -0.00010 0.00003 -0.00007 2.04617 A21 2.10526 -0.00001 0.00021 -0.00014 0.00006 2.10532 A22 2.12453 0.00005 0.00016 0.00024 0.00039 2.12492 A23 2.12453 0.00005 0.00016 0.00024 0.00039 2.12492 A24 2.03411 -0.00011 -0.00031 -0.00048 -0.00079 2.03332 D1 0.00827 -0.00002 0.00071 0.00043 0.00115 0.00942 D2 3.13788 -0.00002 0.00144 -0.00074 0.00070 3.13858 D3 2.08656 0.00005 0.00154 0.00127 0.00281 2.08937 D4 -1.06702 0.00005 0.00226 0.00010 0.00236 -1.06466 D5 -2.25273 0.00002 0.00025 0.00182 0.00207 -2.25066 D6 0.87688 0.00002 0.00098 0.00065 0.00162 0.87850 D7 -0.00827 0.00002 -0.00071 -0.00043 -0.00115 -0.00942 D8 -3.13788 0.00002 -0.00144 0.00074 -0.00070 -3.13858 D9 -2.08656 -0.00005 -0.00154 -0.00127 -0.00281 -2.08937 D10 1.06702 -0.00005 -0.00226 -0.00010 -0.00236 1.06466 D11 2.25273 -0.00002 -0.00025 -0.00182 -0.00207 2.25066 D12 -0.87688 -0.00002 -0.00098 -0.00065 -0.00162 -0.87850 D13 -0.01081 0.00001 -0.00066 -0.00001 -0.00068 -0.01148 D14 3.13234 0.00000 -0.00014 -0.00036 -0.00050 3.13184 D15 -3.14002 0.00001 -0.00141 0.00120 -0.00021 -3.14023 D16 0.00312 0.00001 -0.00088 0.00085 -0.00003 0.00309 D17 0.01283 0.00000 0.00056 -0.00044 0.00012 0.01295 D18 -3.12728 0.00003 0.00045 0.00174 0.00219 -3.12510 D19 -3.13028 0.00001 0.00005 -0.00010 -0.00005 -3.13033 D20 0.01279 0.00003 -0.00006 0.00208 0.00201 0.01481 D21 -0.01283 -0.00000 -0.00056 0.00044 -0.00012 -0.01295 D22 3.13028 -0.00001 -0.00005 0.00010 0.00005 3.13033 D23 3.12728 -0.00003 -0.00045 -0.00174 -0.00219 3.12510 D24 -0.01279 -0.00003 0.00006 -0.00208 -0.00201 -0.01481 D25 3.13757 -0.00002 0.00016 -0.00156 -0.00140 3.13617 D26 0.00255 -0.00000 -0.00005 -0.00062 -0.00066 0.00189 D27 -0.00255 0.00000 0.00005 0.00062 0.00066 -0.00189 D28 -3.13757 0.00002 -0.00016 0.00156 0.00140 -3.13617 D29 0.01081 -0.00001 0.00066 0.00001 0.00068 0.01148 D30 3.14002 -0.00001 0.00141 -0.00120 0.00021 3.14023 D31 -3.13234 -0.00000 0.00014 0.00036 0.00050 -3.13184 D32 -0.00312 -0.00001 0.00088 -0.00085 0.00003 -0.00309 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004409 0.001800 NO RMS Displacement 0.001075 0.001200 YES Predicted change in Energy=-8.200758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005911 -0.005724 0.003697 2 6 0 0.003212 -0.013470 1.487648 3 6 0 1.142350 -0.003874 2.206150 4 6 0 2.423391 0.000225 1.531331 5 6 0 2.482903 0.010250 0.084672 6 6 0 1.345008 0.000667 -0.635799 7 1 0 1.377353 0.009299 -1.719910 8 1 0 3.453728 0.023870 -0.399333 9 7 0 3.532743 -0.009185 2.232263 10 1 0 4.445386 -0.011315 1.787836 11 1 0 3.523187 -0.021031 3.247252 12 1 0 1.121934 -0.000698 3.290826 13 1 0 -0.962053 -0.015349 1.982296 14 35 0 -0.930713 -1.691385 -0.599374 15 1 0 -0.640436 0.777925 -0.399509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483974 0.000000 3 C 2.478367 1.346839 0.000000 4 C 2.859705 2.420612 1.447917 0.000000 5 C 2.478367 2.849170 2.509572 1.447917 0.000000 6 C 1.483974 2.511901 2.849170 2.420612 1.346839 7 H 2.202703 3.489587 3.933110 3.415384 2.116307 8 H 3.471420 3.932957 3.483070 2.188519 1.084872 9 N 4.171938 3.607224 2.390542 1.312272 2.390542 10 H 4.784571 4.452305 3.329427 2.038232 2.598571 11 H 4.784571 3.935288 2.598571 2.038232 3.329427 12 H 3.471420 2.122063 1.084872 2.188519 3.483070 13 H 2.202703 1.084628 2.116307 3.415384 3.933110 14 Br 2.020498 2.836067 3.875081 4.318734 3.875081 15 H 1.092907 2.145216 3.252537 3.704051 3.252537 6 7 8 9 10 6 C 0.000000 7 H 1.084628 0.000000 8 H 2.122063 2.460786 0.000000 9 N 3.607224 4.501746 2.632989 0.000000 10 H 3.935288 4.660207 2.401735 1.015104 0.000000 11 H 4.452305 5.410936 3.647523 1.015104 1.726395 12 H 3.932957 5.017252 4.365219 2.632989 3.647523 13 H 3.489587 4.379471 5.017252 4.501746 5.410936 14 Br 2.836067 3.078165 4.712265 5.547108 6.117503 15 H 2.145216 2.530952 4.163025 4.996118 5.592223 11 12 13 14 15 11 H 0.000000 12 H 2.401735 0.000000 13 H 4.660207 2.460786 0.000000 14 Br 6.117503 4.712265 3.078165 0.000000 15 H 5.592223 4.163025 2.530952 2.494334 0.000000 Stoichiometry C6H7BrN(1+) Framework group CS[SG(C2HBrN),X(C4H6)] Deg. of freedom 22 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 -0.688124 -0.666081 -0.000000 2 6 0 -0.681820 0.124316 1.255951 3 6 0 -0.681820 1.471154 1.254786 4 6 0 -0.673713 2.193588 0.000000 5 6 0 -0.681820 1.471154 -1.254786 6 6 0 -0.681820 0.124316 -1.255951 7 1 0 -0.689124 -0.427417 -2.189735 8 1 0 -0.686215 2.033357 -2.182610 9 7 0 -0.654960 3.505725 0.000000 10 1 0 -0.644169 4.039775 -0.863197 11 1 0 -0.644169 4.039775 0.863197 12 1 0 -0.686215 2.033357 2.182610 13 1 0 -0.689124 -0.427417 2.189735 14 35 0 0.989589 -1.791998 -0.000000 15 1 0 -1.477191 -1.422269 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7996193 0.7207659 0.6641067 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 56 symmetry adapted basis functions of A" symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 543.2410821543 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 15. 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 -0.688124 -0.666081 0.000000 2 C 2 1.9255 1.100 -0.681820 0.124316 1.255951 3 C 3 1.9255 1.100 -0.681820 1.471154 1.254786 4 C 4 1.9255 1.100 -0.673713 2.193588 0.000000 5 C 5 1.9255 1.100 -0.681820 1.471154 -1.254786 6 C 6 1.9255 1.100 -0.681820 0.124316 -1.255951 7 H 7 1.4430 1.100 -0.689124 -0.427417 -2.189735 8 H 8 1.4430 1.100 -0.686215 2.033357 -2.182610 9 N 9 1.8300 1.100 -0.654960 3.505725 0.000000 10 H 10 1.4430 1.100 -0.644169 4.039775 -0.863197 11 H 11 1.4430 1.100 -0.644169 4.039775 0.863197 12 H 12 1.4430 1.100 -0.686215 2.033357 2.182610 13 H 13 1.4430 1.100 -0.689124 -0.427417 2.189735 14 Br 14 2.0945 1.100 0.989589 -1.791998 -0.000000 15 H 15 1.4430 1.100 -1.477191 -1.422269 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 6.67D-04 NBF= 93 56 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 93 56 Initial guess from the checkpoint file: "/scratch/webmo-13362/556780/Gau-17561.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000704 Ang= 0.08 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') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=93841400. 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= 5989707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1408 1255. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1398. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1407 1101. Error on total polarization charges = 0.00636 SCF Done: E(RB3LYP) = -2859.13376807 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0066 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 -0.000016998 -0.000141581 -0.000011683 2 6 -0.000009713 0.000034200 -0.000028247 3 6 0.000050388 0.000041310 0.000025439 4 6 -0.000125961 -0.000112992 -0.000080346 5 6 0.000044359 0.000041247 0.000034981 6 6 -0.000029886 0.000033987 0.000003678 7 1 0.000013145 -0.000012288 -0.000002609 8 1 -0.000001774 0.000010170 -0.000001580 9 7 0.000038657 0.000005342 0.000024462 10 1 -0.000000018 -0.000015761 0.000010008 11 1 0.000009126 -0.000015664 -0.000004462 12 1 -0.000002250 0.000010165 -0.000000827 13 1 0.000003361 -0.000012391 0.000012875 14 35 0.000017372 0.000067090 0.000011424 15 1 0.000010191 0.000067166 0.000006887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141581 RMS 0.000042885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059978 RMS 0.000016978 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.37D-06 DEPred=-8.20D-07 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 8.62D-03 DXNew= 5.0454D-01 2.5861D-02 Trust test= 1.67D+00 RLast= 8.62D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00882 0.01437 0.01579 0.01839 0.01947 Eigenvalues --- 0.02207 0.02211 0.02399 0.02738 0.02754 Eigenvalues --- 0.04842 0.06761 0.11644 0.14455 0.15581 Eigenvalues --- 0.15995 0.15998 0.16000 0.16000 0.16262 Eigenvalues --- 0.16988 0.21999 0.22425 0.24387 0.25000 Eigenvalues --- 0.33261 0.33672 0.34213 0.35266 0.35313 Eigenvalues --- 0.35322 0.35485 0.37657 0.38494 0.45159 Eigenvalues --- 0.45170 0.51521 0.55224 0.60012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.76167093D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01085 0.07868 -0.08954 Iteration 1 RMS(Cart)= 0.00029584 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 3.11D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80430 -0.00000 -0.00012 0.00005 -0.00007 2.80424 R2 2.80430 -0.00000 -0.00012 0.00005 -0.00007 2.80424 R3 3.81819 -0.00006 -0.00002 -0.00033 -0.00035 3.81784 R4 2.06529 0.00003 0.00000 0.00012 0.00012 2.06541 R5 2.54516 0.00001 -0.00005 0.00006 0.00001 2.54517 R6 2.04965 0.00000 -0.00001 0.00002 0.00002 2.04967 R7 2.73617 -0.00004 0.00022 -0.00025 -0.00003 2.73614 R8 2.05011 -0.00000 0.00001 0.00002 0.00003 2.05014 R9 2.73617 -0.00004 0.00022 -0.00025 -0.00003 2.73614 R10 2.47983 0.00006 -0.00022 0.00028 0.00006 2.47989 R11 2.54516 0.00001 -0.00005 0.00006 0.00001 2.54517 R12 2.05011 -0.00000 0.00001 0.00002 0.00003 2.05014 R13 2.04965 0.00000 -0.00001 0.00002 0.00002 2.04967 R14 1.91827 -0.00000 0.00004 -0.00003 0.00001 1.91828 R15 1.91827 -0.00000 0.00004 -0.00003 0.00001 1.91828 A1 2.01816 0.00000 0.00011 -0.00007 0.00004 2.01820 A2 1.86845 0.00001 0.00014 0.00012 0.00026 1.86871 A3 1.95152 -0.00001 0.00003 -0.00030 -0.00027 1.95125 A4 1.86845 0.00001 0.00014 0.00012 0.00026 1.86871 A5 1.95152 -0.00001 0.00003 -0.00030 -0.00027 1.95125 A6 1.78640 0.00001 -0.00051 0.00056 0.00005 1.78645 A7 2.13163 -0.00000 -0.00004 0.00003 -0.00001 2.13162 A8 2.04617 0.00002 -0.00004 0.00010 0.00006 2.04623 A9 2.10532 -0.00001 0.00008 -0.00013 -0.00005 2.10527 A10 2.09404 -0.00002 0.00010 -0.00014 -0.00004 2.09401 A11 2.11470 0.00001 0.00009 -0.00001 0.00008 2.11478 A12 2.07444 0.00001 -0.00019 0.00015 -0.00004 2.07440 A13 2.09675 0.00004 -0.00024 0.00028 0.00004 2.09679 A14 2.09321 -0.00002 0.00012 -0.00014 -0.00002 2.09319 A15 2.09321 -0.00002 0.00012 -0.00014 -0.00002 2.09319 A16 2.09404 -0.00002 0.00010 -0.00014 -0.00004 2.09401 A17 2.07444 0.00001 -0.00019 0.00015 -0.00004 2.07440 A18 2.11470 0.00001 0.00009 -0.00001 0.00008 2.11478 A19 2.13163 -0.00000 -0.00004 0.00003 -0.00001 2.13162 A20 2.04617 0.00002 -0.00004 0.00010 0.00006 2.04623 A21 2.10532 -0.00001 0.00008 -0.00013 -0.00005 2.10527 A22 2.12492 0.00001 0.00007 0.00002 0.00008 2.12501 A23 2.12492 0.00001 0.00007 0.00002 0.00008 2.12501 A24 2.03332 -0.00001 -0.00013 -0.00003 -0.00016 2.03315 D1 0.00942 -0.00001 0.00029 -0.00027 0.00002 0.00944 D2 3.13858 -0.00001 0.00057 -0.00049 0.00009 3.13867 D3 2.08937 0.00000 0.00064 -0.00007 0.00057 2.08993 D4 -1.06466 0.00001 0.00092 -0.00028 0.00063 -1.06402 D5 -2.25066 0.00002 0.00012 0.00051 0.00063 -2.25002 D6 0.87850 0.00002 0.00040 0.00030 0.00070 0.87920 D7 -0.00942 0.00001 -0.00029 0.00027 -0.00002 -0.00944 D8 -3.13858 0.00001 -0.00057 0.00049 -0.00009 -3.13867 D9 -2.08937 -0.00000 -0.00064 0.00007 -0.00057 -2.08993 D10 1.06466 -0.00001 -0.00092 0.00028 -0.00063 1.06402 D11 2.25066 -0.00002 -0.00012 -0.00051 -0.00063 2.25002 D12 -0.87850 -0.00002 -0.00040 -0.00030 -0.00070 -0.87920 D13 -0.01148 -0.00000 -0.00027 -0.00021 -0.00048 -0.01196 D14 3.13184 -0.00000 -0.00006 -0.00018 -0.00024 3.13160 D15 -3.14023 -0.00001 -0.00056 0.00001 -0.00055 -3.14078 D16 0.00309 -0.00001 -0.00035 0.00004 -0.00031 0.00278 D17 0.01295 0.00002 0.00022 0.00072 0.00094 0.01390 D18 -3.12510 -0.00000 0.00020 0.00014 0.00034 -3.12475 D19 -3.13033 0.00002 0.00002 0.00069 0.00071 -3.12962 D20 0.01481 -0.00000 -0.00000 0.00011 0.00011 0.01492 D21 -0.01295 -0.00002 -0.00022 -0.00072 -0.00094 -0.01390 D22 3.13033 -0.00002 -0.00002 -0.00069 -0.00071 3.12962 D23 3.12510 0.00000 -0.00020 -0.00014 -0.00034 3.12475 D24 -0.01481 0.00000 0.00000 -0.00011 -0.00011 -0.01492 D25 3.13617 0.00001 0.00005 0.00019 0.00023 3.13640 D26 0.00189 0.00001 -0.00003 0.00039 0.00037 0.00226 D27 -0.00189 -0.00001 0.00003 -0.00039 -0.00037 -0.00226 D28 -3.13617 -0.00001 -0.00005 -0.00019 -0.00023 -3.13640 D29 0.01148 0.00000 0.00027 0.00021 0.00048 0.01196 D30 3.14023 0.00001 0.00056 -0.00001 0.00055 3.14078 D31 -3.13184 0.00000 0.00006 0.00018 0.00024 -3.13160 D32 -0.00309 0.00001 0.00035 -0.00004 0.00031 -0.00278 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001192 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-1.320032D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.484 -DE/DX = 0.0 ! ! R2 R(1,6) 1.484 -DE/DX = 0.0 ! ! R3 R(1,14) 2.0205 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3468 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0846 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4479 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0849 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4479 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3123 -DE/DX = 0.0001 ! ! R11 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0849 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0151 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0151 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.6322 -DE/DX = 0.0 ! ! A2 A(2,1,14) 107.0541 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.8138 -DE/DX = 0.0 ! ! A4 A(6,1,14) 107.0541 -DE/DX = 0.0 ! ! A5 A(6,1,15) 111.8138 -DE/DX = 0.0 ! ! A6 A(14,1,15) 102.3533 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.1332 -DE/DX = 0.0 ! ! A8 A(1,2,13) 117.2371 -DE/DX = 0.0 ! ! A9 A(3,2,13) 120.6258 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.9799 -DE/DX = 0.0 ! ! A11 A(2,3,12) 121.1634 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.8566 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1351 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.9323 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.9323 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9799 -DE/DX = 0.0 ! ! A17 A(4,5,8) 118.8566 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.1634 -DE/DX = 0.0 ! ! A19 A(1,6,5) 122.1332 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.2371 -DE/DX = 0.0 ! ! A21 A(5,6,7) 120.6258 -DE/DX = 0.0 ! ! A22 A(4,9,10) 121.7492 -DE/DX = 0.0 ! ! A23 A(4,9,11) 121.7492 -DE/DX = 0.0 ! ! A24 A(10,9,11) 116.5004 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.5397 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.8275 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 119.7118 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -61.0004 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -128.9532 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 50.3346 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.5397 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -179.8275 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -119.7118 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 61.0004 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 128.9532 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -50.3346 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.6578 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 179.4412 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) -179.9219 -DE/DX = 0.0 ! ! D16 D(13,2,3,12) 0.1771 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.7423 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -179.0548 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -179.3545 -DE/DX = 0.0 ! ! D20 D(12,3,4,9) 0.8484 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.7423 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.3545 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 179.0548 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.8484 -DE/DX = 0.0 ! ! D25 D(3,4,9,10) 179.6891 -DE/DX = 0.0 ! ! D26 D(3,4,9,11) 0.1084 -DE/DX = 0.0 ! ! D27 D(5,4,9,10) -0.1084 -DE/DX = 0.0 ! ! D28 D(5,4,9,11) -179.6891 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.6578 -DE/DX = 0.0 ! ! D30 D(4,5,6,7) 179.9219 -DE/DX = 0.0 ! ! D31 D(8,5,6,1) -179.4412 -DE/DX = 0.0 ! ! D32 D(8,5,6,7) -0.1771 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005911 -0.005724 0.003697 2 6 0 0.003212 -0.013470 1.487648 3 6 0 1.142350 -0.003874 2.206150 4 6 0 2.423391 0.000225 1.531331 5 6 0 2.482903 0.010250 0.084672 6 6 0 1.345008 0.000667 -0.635799 7 1 0 1.377353 0.009299 -1.719910 8 1 0 3.453728 0.023870 -0.399333 9 7 0 3.532743 -0.009185 2.232263 10 1 0 4.445386 -0.011315 1.787836 11 1 0 3.523187 -0.021031 3.247252 12 1 0 1.121934 -0.000698 3.290826 13 1 0 -0.962053 -0.015349 1.982296 14 35 0 -0.930713 -1.691385 -0.599374 15 1 0 -0.640436 0.777925 -0.399509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483974 0.000000 3 C 2.478367 1.346839 0.000000 4 C 2.859705 2.420612 1.447917 0.000000 5 C 2.478367 2.849170 2.509572 1.447917 0.000000 6 C 1.483974 2.511901 2.849170 2.420612 1.346839 7 H 2.202703 3.489587 3.933110 3.415384 2.116307 8 H 3.471420 3.932957 3.483070 2.188519 1.084872 9 N 4.171938 3.607224 2.390542 1.312272 2.390542 10 H 4.784571 4.452305 3.329427 2.038232 2.598571 11 H 4.784571 3.935288 2.598571 2.038232 3.329427 12 H 3.471420 2.122063 1.084872 2.188519 3.483070 13 H 2.202703 1.084628 2.116307 3.415384 3.933110 14 Br 2.020498 2.836067 3.875081 4.318734 3.875081 15 H 1.092907 2.145216 3.252537 3.704051 3.252537 6 7 8 9 10 6 C 0.000000 7 H 1.084628 0.000000 8 H 2.122063 2.460786 0.000000 9 N 3.607224 4.501746 2.632989 0.000000 10 H 3.935288 4.660207 2.401735 1.015104 0.000000 11 H 4.452305 5.410936 3.647523 1.015104 1.726395 12 H 3.932957 5.017252 4.365219 2.632989 3.647523 13 H 3.489587 4.379471 5.017252 4.501746 5.410936 14 Br 2.836067 3.078165 4.712265 5.547108 6.117503 15 H 2.145216 2.530952 4.163025 4.996118 5.592223 11 12 13 14 15 11 H 0.000000 12 H 2.401735 0.000000 13 H 4.660207 2.460786 0.000000 14 Br 6.117503 4.712265 3.078165 0.000000 15 H 5.592223 4.163025 2.530952 2.494334 0.000000 Stoichiometry C6H7BrN(1+) Framework group CS[SG(C2HBrN),X(C4H6)] Deg. of freedom 22 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 -0.688124 -0.666081 0.000000 2 6 0 -0.681820 0.124316 1.255951 3 6 0 -0.681820 1.471154 1.254786 4 6 0 -0.673713 2.193588 0.000000 5 6 0 -0.681820 1.471154 -1.254786 6 6 0 -0.681820 0.124316 -1.255951 7 1 0 -0.689124 -0.427417 -2.189735 8 1 0 -0.686215 2.033357 -2.182610 9 7 0 -0.654960 3.505725 0.000000 10 1 0 -0.644169 4.039775 -0.863197 11 1 0 -0.644169 4.039775 0.863197 12 1 0 -0.686215 2.033357 2.182610 13 1 0 -0.689124 -0.427417 2.189735 14 35 0 0.989589 -1.791998 -0.000000 15 1 0 -1.477191 -1.422269 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7996193 0.7207659 0.6641067 ********************************************************************** 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') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.93043 -61.89235 -56.41345 -56.40912 -56.40899 Alpha occ. eigenvalues -- -14.43730 -10.32667 -10.29006 -10.25879 -10.25879 Alpha occ. eigenvalues -- -10.24466 -10.24466 -8.60328 -6.55800 -6.54396 Alpha occ. eigenvalues -- -6.54362 -2.67336 -2.66959 -2.66930 -2.65812 Alpha occ. eigenvalues -- -2.65812 -1.01311 -0.90446 -0.81865 -0.81148 Alpha occ. eigenvalues -- -0.74562 -0.67195 -0.67086 -0.59188 -0.58192 Alpha occ. eigenvalues -- -0.54412 -0.48892 -0.48122 -0.47967 -0.46821 Alpha occ. eigenvalues -- -0.43963 -0.40931 -0.39011 -0.32775 -0.31453 Alpha occ. eigenvalues -- -0.30101 -0.29498 Alpha virt. eigenvalues -- -0.13468 -0.04145 -0.02675 0.05841 0.06494 Alpha virt. eigenvalues -- 0.08631 0.09346 0.13068 0.14049 0.15552 Alpha virt. eigenvalues -- 0.15946 0.16876 0.21589 0.24234 0.28699 Alpha virt. eigenvalues -- 0.29640 0.31716 0.37998 0.39571 0.42044 Alpha virt. eigenvalues -- 0.43010 0.45526 0.45792 0.47077 0.48001 Alpha virt. eigenvalues -- 0.48381 0.48692 0.50814 0.51952 0.53699 Alpha virt. eigenvalues -- 0.54617 0.55783 0.57107 0.58746 0.59866 Alpha virt. eigenvalues -- 0.60837 0.64974 0.68860 0.69680 0.74577 Alpha virt. eigenvalues -- 0.76902 0.80695 0.80805 0.82758 0.82844 Alpha virt. eigenvalues -- 0.84181 0.84874 0.88572 0.89386 0.92581 Alpha virt. eigenvalues -- 0.94404 0.95809 1.02790 1.06226 1.11136 Alpha virt. eigenvalues -- 1.12024 1.12290 1.20749 1.28520 1.34309 Alpha virt. eigenvalues -- 1.38102 1.40206 1.40846 1.44406 1.46380 Alpha virt. eigenvalues -- 1.54072 1.55147 1.58953 1.66458 1.67524 Alpha virt. eigenvalues -- 1.72752 1.81213 1.85362 1.88912 1.90950 Alpha virt. eigenvalues -- 1.92333 1.94224 1.99965 2.02447 2.08227 Alpha virt. eigenvalues -- 2.12280 2.15980 2.16338 2.23925 2.29509 Alpha virt. eigenvalues -- 2.31907 2.38289 2.40762 2.51206 2.52499 Alpha virt. eigenvalues -- 2.54398 2.58937 2.65026 2.67838 2.78705 Alpha virt. eigenvalues -- 2.79515 3.05877 3.24505 3.77863 4.01343 Alpha virt. eigenvalues -- 4.08486 4.14289 4.27181 4.33661 4.63571 Alpha virt. eigenvalues -- 8.60548 73.10268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.126679 0.345276 -0.029946 -0.040625 -0.029946 0.345276 2 C 0.345276 4.912540 0.602104 0.005181 -0.026353 -0.027025 3 C -0.029946 0.602104 4.891550 0.444370 -0.055872 -0.026353 4 C -0.040625 0.005181 0.444370 4.477364 0.444370 0.005181 5 C -0.029946 -0.026353 -0.055872 0.444370 4.891550 0.602104 6 C 0.345276 -0.027025 -0.026353 0.005181 0.602104 4.912540 7 H -0.041131 0.003649 0.000367 0.003361 -0.025159 0.364385 8 H 0.004787 -0.000372 0.004433 -0.040241 0.364831 -0.033112 9 N 0.000342 0.004926 -0.059688 0.374475 -0.059688 0.004926 10 H 0.000008 -0.000136 0.004040 -0.019743 -0.004454 0.000066 11 H 0.000008 0.000066 -0.004454 -0.019743 0.004040 -0.000136 12 H 0.004787 -0.033112 0.364831 -0.040241 0.004433 -0.000372 13 H -0.041131 0.364385 -0.025159 0.003361 0.000367 0.003649 14 Br 0.234868 -0.046568 0.002159 -0.001190 0.002159 -0.046568 15 H 0.362702 -0.032519 0.001381 0.000320 0.001381 -0.032519 7 8 9 10 11 12 1 C -0.041131 0.004787 0.000342 0.000008 0.000008 0.004787 2 C 0.003649 -0.000372 0.004926 -0.000136 0.000066 -0.033112 3 C 0.000367 0.004433 -0.059688 0.004040 -0.004454 0.364831 4 C 0.003361 -0.040241 0.374475 -0.019743 -0.019743 -0.040241 5 C -0.025159 0.364831 -0.059688 -0.004454 0.004040 0.004433 6 C 0.364385 -0.033112 0.004926 0.000066 -0.000136 -0.000372 7 H 0.477244 -0.004976 -0.000109 -0.000010 0.000003 0.000008 8 H -0.004976 0.492046 -0.006179 0.004448 -0.000091 -0.000067 9 N -0.000109 -0.006179 6.841961 0.309448 0.309448 -0.006179 10 H -0.000010 0.004448 0.309448 0.303163 -0.017617 -0.000091 11 H 0.000003 -0.000091 0.309448 -0.017617 0.303163 0.004448 12 H 0.000008 -0.000067 -0.006179 -0.000091 0.004448 0.492046 13 H -0.000093 0.000008 -0.000109 0.000003 -0.000010 -0.004976 14 Br 0.000054 -0.000135 0.000007 -0.000001 -0.000001 -0.000135 15 H -0.002129 -0.000112 0.000006 -0.000000 -0.000000 -0.000112 13 14 15 1 C -0.041131 0.234868 0.362702 2 C 0.364385 -0.046568 -0.032519 3 C -0.025159 0.002159 0.001381 4 C 0.003361 -0.001190 0.000320 5 C 0.000367 0.002159 0.001381 6 C 0.003649 -0.046568 -0.032519 7 H -0.000093 0.000054 -0.002129 8 H 0.000008 -0.000135 -0.000112 9 N -0.000109 0.000007 0.000006 10 H 0.000003 -0.000001 -0.000000 11 H -0.000010 -0.000001 -0.000000 12 H -0.004976 -0.000135 -0.000112 13 H 0.477244 0.000054 -0.002129 14 Br 0.000054 34.961437 -0.036622 15 H -0.002129 -0.036622 0.467775 Mulliken charges: 1 1 C -0.241952 2 C -0.072042 3 C -0.113763 4 C 0.403802 5 C -0.113763 6 C -0.072042 7 H 0.224535 8 H 0.214732 9 N -0.713587 10 H 0.420876 11 H 0.420876 12 H 0.214732 13 H 0.224535 14 Br -0.069519 15 H 0.272579 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030627 2 C 0.152493 3 C 0.100969 4 C 0.403802 5 C 0.100969 6 C 0.152493 9 N 0.128165 14 Br -0.069519 Electronic spatial extent (au): = 1574.1084 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5723 Y= 10.4356 Z= -0.0000 Tot= 11.3933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4848 YY= -15.3192 ZZ= -44.7148 XY= -5.4255 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9785 YY= 23.1870 ZZ= -6.2085 XY= -5.4255 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.6414 YYY= 120.5614 ZZZ= 0.0000 XYY= -17.7932 XXY= -18.9911 XXZ= -0.0000 XZZ= -0.4059 YZZ= 5.1785 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -274.4978 YYYY= -540.6036 ZZZZ= -261.8570 XXXY= 186.1625 XXXZ= 0.0000 YYYX= 76.6353 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -225.0035 XXZZ= -99.5262 YYZZ= -186.8396 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 51.1230 N-N= 5.432410821543D+02 E-N=-7.871302390171D+03 KE= 2.840517566492D+03 Symmetry A' KE= 2.380423571623D+03 Symmetry A" KE= 4.600939948697D+02 B after Tr= 0.021584 -0.018461 0.013516 Rot= 0.999993 0.002001 0.000021 -0.003166 Ang= 0.43 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 H,5,B7,4,A6,3,D5,0 N,4,B8,3,A7,2,D6,0 H,9,B9,4,A8,3,D7,0 H,9,B10,4,A9,3,D8,0 H,3,B11,2,A10,1,D9,0 H,2,B12,3,A11,4,D10,0 Br,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.48397413 B2=1.34683857 B3=1.44791699 B4=1.44791699 B5=1.34683857 B6=1.08462755 B7=1.08487247 B8=1.31227154 B9=1.01510352 B10=1.01510352 B11=1.08487247 B12=1.08462755 B13=2.02049771 B14=1.09290693 A1=122.13322678 A2=119.97990002 A3=120.13514465 A4=119.97990002 A5=120.62580155 A6=118.85663882 A7=119.93227227 A8=121.74918133 A9=121.74918133 A10=121.1633887 A11=120.62580155 A12=107.05407978 A13=111.81378608 D1=-0.65782155 D2=0.74225422 D3=-0.74225422 D4=179.92194305 D5=179.35452612 D6=-179.05481126 D7=179.68910341 D8=0.10837707 D9=179.44123608 D10=-179.92194305 D11=119.7118109 D12=-128.95322107 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C6H7Br1N1(1+)\BESSELMAN\14-J an-2021\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Co nnectivity\\C6H7NBr(+1) para-brominated arenium cation in water\\1,1\C ,0.0059105473,-0.005724258,0.0036967347\C,0.0032119048,-0.0134698855,1 .4876481986\C,1.1423504326,-0.0038740812,2.2061504417\C,2.4233911206,0 .0002248901,1.5313307868\C,2.4829025107,0.0102500595,0.0846720492\C,1. 3450083647,0.000667366,-0.6357994789\H,1.3773533088,0.0092988204,-1.71 9910277\H,3.4537279699,0.0238702634,-0.3993328075\N,3.5327434744,-0.00 91849351,2.2322626006\H,4.4453855496,-0.0113151536,1.7878359333\H,3.52 31874915,-0.02103149,3.2472520095\H,1.1219341312,-0.0006976625,3.29082 6139\H,-0.9620532536,-0.0153493136,1.9822961157\Br,-0.9307131847,-1.69 13851799,-0.5993739384\H,-0.6404358562,0.7779254613,-0.3995091799\\Ver sion=ES64L-G16RevC.01\State=1-A'\HF=-2859.1337681\RMSD=4.527e-09\RMSF= 4.289e-05\Dipole=3.4544123,1.828022,2.1949971\Quadrupole=10.9388589,-1 2.5639005,1.6250416,3.6131998,9.8530246,2.2302483\PG=CS [SG(C2H1Br1N1) ,X(C4H6)]\\@ 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 11 minutes 18.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 59.9 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 05:03:33 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-13362/556780/Gau-17561.chk" --------------------------------------------------- C6H7NBr(+1) para-brominated arenium cation in water --------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0059105473,-0.005724258,0.0036967347 C,0,0.0032119048,-0.0134698855,1.4876481986 C,0,1.1423504326,-0.0038740812,2.2061504417 C,0,2.4233911206,0.0002248901,1.5313307868 C,0,2.4829025107,0.0102500595,0.0846720492 C,0,1.3450083647,0.000667366,-0.6357994789 H,0,1.3773533088,0.0092988204,-1.719910277 H,0,3.4537279699,0.0238702634,-0.3993328075 N,0,3.5327434744,-0.0091849351,2.2322626006 H,0,4.4453855496,-0.0113151536,1.7878359333 H,0,3.5231874915,-0.02103149,3.2472520095 H,0,1.1219341312,-0.0006976625,3.290826139 H,0,-0.9620532536,-0.0153493136,1.9822961157 Br,0,-0.9307131847,-1.6913851799,-0.5993739384 H,0,-0.6404358562,0.7779254613,-0.3995091799 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.484 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.484 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.0205 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3468 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0846 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4479 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0849 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4479 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.3123 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0849 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0846 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0151 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0151 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.6322 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 107.0541 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.8138 calculate D2E/DX2 analytically ! ! A4 A(6,1,14) 107.0541 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 111.8138 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 102.3533 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.1332 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 117.2371 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 120.6258 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.9799 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 121.1634 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 118.8566 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1351 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 119.9323 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.9323 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.9799 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 118.8566 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 121.1634 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 122.1332 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 117.2371 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 120.6258 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 121.7492 calculate D2E/DX2 analytically ! ! A23 A(4,9,11) 121.7492 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 116.5004 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.5397 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 179.8275 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 119.7118 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) -61.0004 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -128.9532 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,13) 50.3346 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.5397 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -179.8275 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,5) -119.7118 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,7) 61.0004 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,5) 128.9532 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,7) -50.3346 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.6578 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,12) 179.4412 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,4) -179.9219 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,12) 0.1771 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.7423 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -179.0548 calculate D2E/DX2 analytically ! ! D19 D(12,3,4,5) -179.3545 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,9) 0.8484 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.7423 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 179.3545 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 179.0548 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) -0.8484 calculate D2E/DX2 analytically ! ! D25 D(3,4,9,10) 179.6891 calculate D2E/DX2 analytically ! ! D26 D(3,4,9,11) 0.1084 calculate D2E/DX2 analytically ! ! D27 D(5,4,9,10) -0.1084 calculate D2E/DX2 analytically ! ! D28 D(5,4,9,11) -179.6891 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.6578 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,7) 179.9219 calculate D2E/DX2 analytically ! ! D31 D(8,5,6,1) -179.4412 calculate D2E/DX2 analytically ! ! D32 D(8,5,6,7) -0.1771 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 0.005911 -0.005724 0.003697 2 6 0 0.003212 -0.013470 1.487648 3 6 0 1.142350 -0.003874 2.206150 4 6 0 2.423391 0.000225 1.531331 5 6 0 2.482903 0.010250 0.084672 6 6 0 1.345008 0.000667 -0.635799 7 1 0 1.377353 0.009299 -1.719910 8 1 0 3.453728 0.023870 -0.399333 9 7 0 3.532743 -0.009185 2.232263 10 1 0 4.445386 -0.011315 1.787836 11 1 0 3.523187 -0.021031 3.247252 12 1 0 1.121934 -0.000698 3.290826 13 1 0 -0.962053 -0.015349 1.982296 14 35 0 -0.930713 -1.691385 -0.599374 15 1 0 -0.640436 0.777925 -0.399509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483974 0.000000 3 C 2.478367 1.346839 0.000000 4 C 2.859705 2.420612 1.447917 0.000000 5 C 2.478367 2.849170 2.509572 1.447917 0.000000 6 C 1.483974 2.511901 2.849170 2.420612 1.346839 7 H 2.202703 3.489587 3.933110 3.415384 2.116307 8 H 3.471420 3.932957 3.483070 2.188519 1.084872 9 N 4.171938 3.607224 2.390542 1.312272 2.390542 10 H 4.784571 4.452305 3.329427 2.038232 2.598571 11 H 4.784571 3.935288 2.598571 2.038232 3.329427 12 H 3.471420 2.122063 1.084872 2.188519 3.483070 13 H 2.202703 1.084628 2.116307 3.415384 3.933110 14 Br 2.020498 2.836067 3.875081 4.318734 3.875081 15 H 1.092907 2.145216 3.252537 3.704051 3.252537 6 7 8 9 10 6 C 0.000000 7 H 1.084628 0.000000 8 H 2.122063 2.460786 0.000000 9 N 3.607224 4.501746 2.632989 0.000000 10 H 3.935288 4.660207 2.401735 1.015104 0.000000 11 H 4.452305 5.410936 3.647523 1.015104 1.726395 12 H 3.932957 5.017252 4.365219 2.632989 3.647523 13 H 3.489587 4.379471 5.017252 4.501746 5.410936 14 Br 2.836067 3.078165 4.712265 5.547108 6.117503 15 H 2.145216 2.530952 4.163025 4.996118 5.592223 11 12 13 14 15 11 H 0.000000 12 H 2.401735 0.000000 13 H 4.660207 2.460786 0.000000 14 Br 6.117503 4.712265 3.078165 0.000000 15 H 5.592223 4.163025 2.530952 2.494334 0.000000 Stoichiometry C6H7BrN(1+) Framework group CS[SG(C2HBrN),X(C4H6)] Deg. of freedom 22 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 -0.688124 -0.666081 -0.000000 2 6 0 -0.681820 0.124316 1.255951 3 6 0 -0.681820 1.471154 1.254786 4 6 0 -0.673713 2.193588 0.000000 5 6 0 -0.681820 1.471154 -1.254786 6 6 0 -0.681820 0.124316 -1.255951 7 1 0 -0.689124 -0.427417 -2.189735 8 1 0 -0.686215 2.033357 -2.182610 9 7 0 -0.654960 3.505725 0.000000 10 1 0 -0.644169 4.039775 -0.863197 11 1 0 -0.644169 4.039775 0.863197 12 1 0 -0.686215 2.033357 2.182610 13 1 0 -0.689124 -0.427417 2.189735 14 35 0 0.989589 -1.791998 -0.000000 15 1 0 -1.477191 -1.422269 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7996193 0.7207659 0.6641067 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 56 symmetry adapted basis functions of A" symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 543.2410821543 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 15. 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 -0.688124 -0.666081 0.000000 2 C 2 1.9255 1.100 -0.681820 0.124316 1.255951 3 C 3 1.9255 1.100 -0.681820 1.471154 1.254786 4 C 4 1.9255 1.100 -0.673713 2.193588 0.000000 5 C 5 1.9255 1.100 -0.681820 1.471154 -1.254786 6 C 6 1.9255 1.100 -0.681820 0.124316 -1.255951 7 H 7 1.4430 1.100 -0.689124 -0.427417 -2.189735 8 H 8 1.4430 1.100 -0.686215 2.033357 -2.182610 9 N 9 1.8300 1.100 -0.654960 3.505725 0.000000 10 H 10 1.4430 1.100 -0.644169 4.039775 -0.863197 11 H 11 1.4430 1.100 -0.644169 4.039775 0.863197 12 H 12 1.4430 1.100 -0.686215 2.033357 2.182610 13 H 13 1.4430 1.100 -0.689124 -0.427417 2.189735 14 Br 14 2.0945 1.100 0.989589 -1.791998 -0.000000 15 H 15 1.4430 1.100 -1.477191 -1.422269 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 6.67D-04 NBF= 93 56 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 93 56 Initial guess from the checkpoint file: "/scratch/webmo-13362/556780/Gau-17561.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') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=93841400. 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= 5989707. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1400 1251. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1398. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1105 1101. Error on total polarization charges = 0.00636 SCF Done: E(RB3LYP) = -2859.13376807 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 149 NOA= 42 NOB= 42 NVA= 107 NVB= 107 **** Warning!!: The largest alpha MO coefficient is 0.19700708D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=111111111111111 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=93847741. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 1.36D-14 3.03D-09 XBig12= 2.18D+02 1.16D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.36D-14 3.03D-09 XBig12= 3.10D+01 9.11D-01. 33 vectors produced by pass 2 Test12= 1.36D-14 3.03D-09 XBig12= 3.98D-01 1.30D-01. 33 vectors produced by pass 3 Test12= 1.36D-14 3.03D-09 XBig12= 1.95D-03 6.33D-03. 33 vectors produced by pass 4 Test12= 1.36D-14 3.03D-09 XBig12= 3.97D-06 2.51D-04. 31 vectors produced by pass 5 Test12= 1.36D-14 3.03D-09 XBig12= 4.35D-09 7.24D-06. 9 vectors produced by pass 6 Test12= 1.36D-14 3.03D-09 XBig12= 3.97D-12 2.38D-07. 3 vectors produced by pass 7 Test12= 1.36D-14 3.03D-09 XBig12= 4.10D-15 7.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 208 with 33 vectors. Isotropic polarizability for W= 0.000000 116.13 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') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.93043 -61.89235 -56.41345 -56.40912 -56.40899 Alpha occ. eigenvalues -- -14.43730 -10.32667 -10.29006 -10.25879 -10.25879 Alpha occ. eigenvalues -- -10.24466 -10.24466 -8.60328 -6.55800 -6.54396 Alpha occ. eigenvalues -- -6.54362 -2.67336 -2.66959 -2.66930 -2.65812 Alpha occ. eigenvalues -- -2.65812 -1.01311 -0.90446 -0.81865 -0.81148 Alpha occ. eigenvalues -- -0.74562 -0.67195 -0.67086 -0.59188 -0.58192 Alpha occ. eigenvalues -- -0.54412 -0.48892 -0.48122 -0.47967 -0.46821 Alpha occ. eigenvalues -- -0.43963 -0.40931 -0.39011 -0.32775 -0.31453 Alpha occ. eigenvalues -- -0.30101 -0.29498 Alpha virt. eigenvalues -- -0.13468 -0.04145 -0.02675 0.05841 0.06494 Alpha virt. eigenvalues -- 0.08631 0.09346 0.13068 0.14049 0.15552 Alpha virt. eigenvalues -- 0.15946 0.16876 0.21589 0.24234 0.28699 Alpha virt. eigenvalues -- 0.29640 0.31716 0.37998 0.39571 0.42044 Alpha virt. eigenvalues -- 0.43010 0.45526 0.45792 0.47077 0.48001 Alpha virt. eigenvalues -- 0.48381 0.48692 0.50814 0.51952 0.53699 Alpha virt. eigenvalues -- 0.54617 0.55783 0.57107 0.58746 0.59866 Alpha virt. eigenvalues -- 0.60837 0.64974 0.68860 0.69680 0.74577 Alpha virt. eigenvalues -- 0.76902 0.80695 0.80805 0.82758 0.82844 Alpha virt. eigenvalues -- 0.84181 0.84874 0.88572 0.89386 0.92581 Alpha virt. eigenvalues -- 0.94404 0.95809 1.02790 1.06226 1.11136 Alpha virt. eigenvalues -- 1.12024 1.12290 1.20749 1.28520 1.34309 Alpha virt. eigenvalues -- 1.38102 1.40206 1.40846 1.44406 1.46380 Alpha virt. eigenvalues -- 1.54072 1.55147 1.58953 1.66458 1.67524 Alpha virt. eigenvalues -- 1.72752 1.81213 1.85362 1.88912 1.90950 Alpha virt. eigenvalues -- 1.92333 1.94224 1.99965 2.02447 2.08227 Alpha virt. eigenvalues -- 2.12280 2.15980 2.16338 2.23925 2.29509 Alpha virt. eigenvalues -- 2.31907 2.38289 2.40762 2.51206 2.52499 Alpha virt. eigenvalues -- 2.54398 2.58937 2.65026 2.67838 2.78705 Alpha virt. eigenvalues -- 2.79515 3.05877 3.24505 3.77863 4.01343 Alpha virt. eigenvalues -- 4.08486 4.14289 4.27181 4.33661 4.63571 Alpha virt. eigenvalues -- 8.60548 73.10268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.126678 0.345276 -0.029946 -0.040625 -0.029946 0.345276 2 C 0.345276 4.912540 0.602104 0.005181 -0.026353 -0.027025 3 C -0.029946 0.602104 4.891550 0.444370 -0.055872 -0.026353 4 C -0.040625 0.005181 0.444370 4.477364 0.444370 0.005181 5 C -0.029946 -0.026353 -0.055872 0.444370 4.891550 0.602104 6 C 0.345276 -0.027025 -0.026353 0.005181 0.602104 4.912540 7 H -0.041131 0.003649 0.000367 0.003361 -0.025159 0.364385 8 H 0.004787 -0.000372 0.004433 -0.040241 0.364831 -0.033112 9 N 0.000342 0.004926 -0.059688 0.374475 -0.059688 0.004926 10 H 0.000008 -0.000136 0.004040 -0.019743 -0.004454 0.000066 11 H 0.000008 0.000066 -0.004454 -0.019743 0.004040 -0.000136 12 H 0.004787 -0.033112 0.364831 -0.040241 0.004433 -0.000372 13 H -0.041131 0.364385 -0.025159 0.003361 0.000367 0.003649 14 Br 0.234868 -0.046568 0.002159 -0.001190 0.002159 -0.046568 15 H 0.362702 -0.032519 0.001381 0.000320 0.001381 -0.032519 7 8 9 10 11 12 1 C -0.041131 0.004787 0.000342 0.000008 0.000008 0.004787 2 C 0.003649 -0.000372 0.004926 -0.000136 0.000066 -0.033112 3 C 0.000367 0.004433 -0.059688 0.004040 -0.004454 0.364831 4 C 0.003361 -0.040241 0.374475 -0.019743 -0.019743 -0.040241 5 C -0.025159 0.364831 -0.059688 -0.004454 0.004040 0.004433 6 C 0.364385 -0.033112 0.004926 0.000066 -0.000136 -0.000372 7 H 0.477244 -0.004976 -0.000109 -0.000010 0.000003 0.000008 8 H -0.004976 0.492045 -0.006179 0.004448 -0.000091 -0.000067 9 N -0.000109 -0.006179 6.841961 0.309448 0.309448 -0.006179 10 H -0.000010 0.004448 0.309448 0.303163 -0.017617 -0.000091 11 H 0.000003 -0.000091 0.309448 -0.017617 0.303163 0.004448 12 H 0.000008 -0.000067 -0.006179 -0.000091 0.004448 0.492045 13 H -0.000093 0.000008 -0.000109 0.000003 -0.000010 -0.004976 14 Br 0.000054 -0.000135 0.000007 -0.000001 -0.000001 -0.000135 15 H -0.002129 -0.000112 0.000006 -0.000000 -0.000000 -0.000112 13 14 15 1 C -0.041131 0.234868 0.362702 2 C 0.364385 -0.046568 -0.032519 3 C -0.025159 0.002159 0.001381 4 C 0.003361 -0.001190 0.000320 5 C 0.000367 0.002159 0.001381 6 C 0.003649 -0.046568 -0.032519 7 H -0.000093 0.000054 -0.002129 8 H 0.000008 -0.000135 -0.000112 9 N -0.000109 0.000007 0.000006 10 H 0.000003 -0.000001 -0.000000 11 H -0.000010 -0.000001 -0.000000 12 H -0.004976 -0.000135 -0.000112 13 H 0.477244 0.000054 -0.002129 14 Br 0.000054 34.961437 -0.036622 15 H -0.002129 -0.036622 0.467775 Mulliken charges: 1 1 C -0.241951 2 C -0.072042 3 C -0.113763 4 C 0.403802 5 C -0.113763 6 C -0.072042 7 H 0.224535 8 H 0.214732 9 N -0.713587 10 H 0.420876 11 H 0.420876 12 H 0.214732 13 H 0.224535 14 Br -0.069519 15 H 0.272579 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030628 2 C 0.152493 3 C 0.100969 4 C 0.403802 5 C 0.100969 6 C 0.152493 9 N 0.128165 14 Br -0.069519 APT charges: 1 1 C 0.280569 2 C 0.220773 3 C -0.401553 4 C 1.291062 5 C -0.401553 6 C 0.220773 7 H 0.088203 8 H 0.079807 9 N -0.994042 10 H 0.355844 11 H 0.355844 12 H 0.079807 13 H 0.088203 14 Br -0.332390 15 H 0.068652 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.349221 2 C 0.308975 3 C -0.321746 4 C 1.291062 5 C -0.321746 6 C 0.308975 9 N -0.282353 14 Br -0.332390 Electronic spatial extent (au): = 1574.1084 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5723 Y= 10.4356 Z= 0.0000 Tot= 11.3933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4848 YY= -15.3192 ZZ= -44.7148 XY= -5.4255 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9785 YY= 23.1870 ZZ= -6.2085 XY= -5.4255 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.6414 YYY= 120.5615 ZZZ= 0.0000 XYY= -17.7932 XXY= -18.9911 XXZ= 0.0000 XZZ= -0.4059 YZZ= 5.1785 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -274.4978 YYYY= -540.6035 ZZZZ= -261.8570 XXXY= 186.1625 XXXZ= 0.0000 YYYX= 76.6353 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -225.0035 XXZZ= -99.5262 YYZZ= -186.8396 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 51.1230 N-N= 5.432410821543D+02 E-N=-7.871302392071D+03 KE= 2.840517567078D+03 Symmetry A' KE= 2.380423571742D+03 Symmetry A" KE= 4.600939953359D+02 Exact polarizability: 64.724 -26.727 189.964 -0.000 0.000 93.695 Approx polarizability: 83.950 -30.858 246.434 -0.000 0.000 107.993 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 --- -22.8310 -10.3077 -8.8828 0.0080 0.0093 0.0112 Low frequencies --- 47.0435 171.0959 178.7960 Diagonal vibrational polarizability: 90.3512801 66.9253677 3.2353970 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 -- 43.4934 171.0069 178.7829 Red. masses -- 5.2655 5.1578 4.3725 Frc consts -- 0.0059 0.0889 0.0823 IR Inten -- 7.3979 7.9655 0.8951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.09 0.00 -0.14 -0.07 -0.00 0.00 0.00 -0.21 2 6 -0.17 -0.09 0.00 0.01 -0.09 0.00 0.08 -0.08 -0.16 3 6 -0.10 -0.09 0.00 0.27 -0.09 0.00 0.21 -0.08 -0.07 4 6 0.05 -0.09 -0.00 0.15 -0.10 -0.00 -0.00 0.00 -0.01 5 6 -0.10 -0.09 -0.00 0.27 -0.09 -0.00 -0.21 0.08 -0.07 6 6 -0.17 -0.09 -0.00 0.01 -0.09 -0.00 -0.08 0.08 -0.16 7 1 -0.25 -0.09 0.00 -0.03 -0.09 0.00 -0.16 0.15 -0.21 8 1 -0.12 -0.09 0.00 0.44 -0.09 -0.00 -0.41 0.15 -0.03 9 7 0.34 -0.10 -0.00 -0.16 -0.10 0.00 0.00 0.00 0.11 10 1 0.49 -0.10 0.00 -0.35 -0.09 -0.00 -0.17 0.10 0.17 11 1 0.49 -0.10 -0.00 -0.35 -0.09 0.00 0.17 -0.10 0.17 12 1 -0.12 -0.09 -0.00 0.44 -0.09 0.00 0.41 -0.15 -0.03 13 1 -0.25 -0.09 -0.00 -0.03 -0.09 -0.00 0.16 -0.15 -0.21 14 35 0.03 0.11 -0.00 -0.06 0.10 0.00 0.00 -0.00 0.09 15 1 -0.03 -0.18 0.00 -0.12 -0.08 -0.00 0.00 0.00 -0.24 4 5 6 A' A" A" Frequencies -- 327.7199 359.8651 402.1444 Red. masses -- 4.9665 2.5236 2.6330 Frc consts -- 0.3143 0.1926 0.2509 IR Inten -- 23.4458 1.1842 0.1406 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 -0.00 -0.00 -0.00 0.06 -0.00 -0.00 -0.07 2 6 0.26 -0.05 0.03 0.08 0.05 0.01 0.19 -0.03 -0.06 3 6 -0.09 -0.06 0.02 -0.07 0.03 -0.13 -0.15 -0.03 0.05 4 6 -0.14 -0.11 0.00 0.00 0.00 -0.14 -0.00 0.00 0.07 5 6 -0.09 -0.06 -0.02 0.07 -0.03 -0.13 0.15 0.03 0.05 6 6 0.26 -0.05 -0.03 -0.08 -0.05 0.01 -0.19 0.03 -0.06 7 1 0.52 -0.09 -0.00 -0.17 -0.13 0.06 -0.49 0.10 -0.09 8 1 -0.11 -0.03 -0.00 0.12 -0.13 -0.20 0.19 0.10 0.09 9 7 0.07 -0.12 0.00 -0.00 0.00 0.21 0.00 0.00 -0.06 10 1 0.20 -0.12 0.00 0.12 0.34 0.42 0.27 -0.13 -0.14 11 1 0.20 -0.12 -0.00 -0.12 -0.34 0.42 -0.27 0.13 -0.14 12 1 -0.11 -0.03 0.00 -0.12 0.13 -0.20 -0.19 -0.10 0.09 13 1 0.52 -0.09 0.00 0.17 0.13 0.06 0.49 -0.10 -0.09 14 35 -0.09 0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 15 1 0.04 0.16 0.00 -0.00 -0.00 0.15 -0.00 -0.00 0.08 7 8 9 A' A' A" Frequencies -- 512.5931 553.6578 597.7465 Red. masses -- 3.0603 3.8069 6.7043 Frc consts -- 0.4738 0.6875 1.4114 IR Inten -- 19.0958 11.2240 3.8302 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.17 0.00 0.25 -0.20 -0.00 -0.00 0.00 -0.14 2 6 -0.05 0.05 0.09 0.00 -0.07 -0.10 -0.03 0.28 -0.22 3 6 -0.01 0.03 0.09 -0.02 -0.05 -0.10 0.01 0.28 0.16 4 6 0.18 -0.13 -0.00 0.19 0.13 0.00 -0.00 -0.00 0.14 5 6 -0.01 0.03 -0.09 -0.02 -0.05 0.10 -0.01 -0.28 0.16 6 6 -0.05 0.05 -0.09 0.00 -0.07 0.10 0.03 -0.28 -0.22 7 1 -0.40 -0.04 -0.03 -0.30 0.02 0.04 0.08 -0.17 -0.29 8 1 -0.36 0.14 -0.01 -0.40 -0.18 0.02 -0.01 -0.16 0.23 9 7 -0.03 -0.16 0.00 -0.02 0.16 0.00 0.00 -0.00 0.11 10 1 -0.19 -0.16 -0.00 -0.20 0.17 -0.00 0.01 0.06 0.15 11 1 -0.19 -0.16 0.00 -0.20 0.17 0.00 -0.01 -0.06 0.15 12 1 -0.36 0.14 0.01 -0.40 -0.18 -0.02 0.01 0.16 0.23 13 1 -0.40 -0.04 0.03 -0.30 0.02 -0.04 -0.08 0.17 -0.29 14 35 -0.01 -0.00 -0.00 -0.04 0.02 0.00 0.00 -0.00 -0.01 15 1 0.17 0.18 -0.00 0.18 -0.14 0.00 -0.00 0.00 0.18 10 11 12 A" A' A' Frequencies -- 623.1984 634.8207 755.2578 Red. masses -- 1.0663 1.3173 3.6588 Frc consts -- 0.2440 0.3128 1.2297 IR Inten -- 0.0383 261.5108 19.1571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.03 -0.00 -0.00 0.30 -0.05 -0.00 2 6 -0.04 0.00 0.01 -0.01 -0.00 -0.00 -0.15 0.01 0.01 3 6 0.02 0.00 0.00 0.03 -0.00 -0.00 0.10 0.01 0.01 4 6 -0.00 0.00 -0.00 0.02 0.00 -0.00 -0.27 -0.00 -0.00 5 6 -0.02 -0.00 0.00 0.03 -0.00 0.00 0.10 0.01 -0.01 6 6 0.04 -0.00 0.01 -0.01 -0.00 0.00 -0.15 0.01 -0.01 7 1 -0.08 -0.01 0.01 -0.07 -0.00 0.00 -0.08 0.03 -0.03 8 1 -0.28 -0.01 0.00 -0.05 0.00 0.00 0.50 0.03 -0.01 9 7 0.00 0.00 -0.00 -0.14 0.01 -0.00 0.06 -0.01 0.00 10 1 0.64 -0.00 0.00 0.69 -0.01 0.00 0.00 -0.01 0.00 11 1 -0.64 0.00 0.00 0.69 -0.01 -0.00 0.00 -0.01 -0.00 12 1 0.28 0.01 0.00 -0.05 0.00 -0.00 0.50 0.03 0.01 13 1 0.08 0.01 0.01 -0.07 -0.00 -0.00 -0.08 0.03 0.03 14 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 15 1 -0.00 0.00 -0.07 0.03 -0.00 -0.00 0.46 -0.20 -0.00 13 14 15 A' A" A' Frequencies -- 808.9240 815.7010 860.9480 Red. masses -- 5.2268 1.2601 1.9899 Frc consts -- 2.0151 0.4940 0.8690 IR Inten -- 12.1265 0.3897 126.3444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.06 -0.00 0.00 0.00 0.01 0.05 -0.07 -0.00 2 6 -0.00 -0.15 0.25 0.07 -0.01 -0.01 -0.05 0.02 0.03 3 6 -0.00 -0.08 0.22 0.08 -0.01 -0.00 -0.12 0.03 0.01 4 6 0.01 0.13 -0.00 -0.00 0.00 0.01 0.20 -0.01 -0.00 5 6 -0.00 -0.08 -0.22 -0.08 0.01 -0.00 -0.12 0.03 -0.01 6 6 -0.00 -0.15 -0.25 -0.07 0.01 -0.01 -0.05 0.02 -0.03 7 1 0.02 -0.36 -0.14 0.43 0.01 -0.02 0.43 0.07 -0.07 8 1 0.01 -0.10 -0.25 0.45 0.03 0.00 0.48 0.07 0.01 9 7 0.00 0.26 0.00 0.00 0.00 -0.00 -0.05 -0.01 -0.00 10 1 0.00 0.30 0.01 0.29 -0.02 -0.01 0.01 -0.02 0.00 11 1 0.00 0.30 -0.01 -0.29 0.02 -0.01 0.01 -0.02 -0.00 12 1 0.01 -0.10 0.25 -0.45 -0.03 0.00 0.48 0.07 -0.01 13 1 0.02 -0.36 0.14 -0.43 -0.01 -0.02 0.43 0.07 0.07 14 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 0.06 -0.00 -0.00 0.00 -0.00 0.18 0.13 -0.16 -0.00 16 17 18 A' A' A" Frequencies -- 911.8246 977.7938 1005.5685 Red. masses -- 3.1444 3.9603 1.3509 Frc consts -- 1.5403 2.2309 0.8048 IR Inten -- 7.5124 5.6319 1.5021 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.34 0.00 -0.00 -0.14 -0.00 -0.00 0.00 -0.06 2 6 -0.04 -0.05 -0.14 0.00 0.05 -0.20 -0.06 -0.01 0.04 3 6 -0.04 -0.10 -0.04 0.00 0.07 0.28 0.07 0.02 0.04 4 6 0.04 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.04 5 6 -0.04 -0.10 0.04 0.00 0.07 -0.28 -0.07 -0.02 0.04 6 6 -0.04 -0.05 0.14 0.00 0.05 0.20 0.06 0.01 0.04 7 1 0.08 -0.31 0.31 0.05 -0.13 0.31 -0.43 0.07 0.00 8 1 0.30 -0.27 -0.06 -0.07 -0.19 -0.45 0.45 -0.10 -0.01 9 7 -0.01 0.04 -0.00 -0.00 -0.03 -0.00 0.00 0.00 -0.03 10 1 0.01 0.04 0.00 0.00 -0.01 0.01 0.04 0.18 0.08 11 1 0.01 0.04 -0.00 0.00 -0.01 -0.01 -0.04 -0.18 0.08 12 1 0.30 -0.27 0.06 -0.07 -0.19 0.45 -0.45 0.10 -0.01 13 1 0.08 -0.31 -0.31 0.05 -0.13 -0.31 0.43 -0.07 0.00 14 35 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 0.16 0.22 0.00 -0.05 -0.10 -0.00 0.00 -0.00 -0.30 19 20 21 A' A" A" Frequencies -- 1026.5789 1029.6413 1099.2966 Red. masses -- 1.2390 1.6539 1.5229 Frc consts -- 0.7693 1.0331 1.0843 IR Inten -- 2.0257 2.0336 5.4053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.00 -0.00 -0.00 -0.09 0.00 -0.00 0.13 2 6 -0.08 -0.00 -0.00 0.06 -0.03 0.05 -0.05 -0.01 -0.07 3 6 0.06 -0.00 -0.01 -0.04 0.02 0.08 0.01 -0.05 0.02 4 6 0.01 0.00 -0.00 -0.00 -0.00 -0.09 -0.00 0.00 -0.02 5 6 0.06 -0.00 0.01 0.04 -0.02 0.08 -0.01 0.05 0.02 6 6 -0.08 -0.00 0.00 -0.06 0.03 0.05 0.05 0.01 -0.07 7 1 0.53 -0.02 0.01 0.30 0.19 -0.04 -0.12 0.04 -0.10 8 1 -0.41 0.01 0.02 -0.20 -0.13 0.03 0.01 0.30 0.17 9 7 0.00 0.00 -0.00 -0.00 -0.00 -0.09 0.00 0.00 -0.08 10 1 -0.02 0.00 -0.00 -0.00 0.48 0.20 -0.01 0.36 0.14 11 1 -0.02 0.00 0.00 0.00 -0.48 0.20 0.01 -0.36 0.14 12 1 -0.41 0.01 -0.02 0.20 0.13 0.03 -0.01 -0.30 0.17 13 1 0.53 -0.02 -0.01 -0.30 -0.19 -0.04 0.12 -0.04 -0.10 14 35 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.20 -0.18 -0.00 -0.00 0.00 -0.20 -0.00 0.00 0.60 22 23 24 A' A" A' Frequencies -- 1119.5743 1191.5700 1223.0556 Red. masses -- 1.1503 1.0531 1.0952 Frc consts -- 0.8495 0.8810 0.9653 IR Inten -- 7.6338 4.9243 67.2669 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.00 2 6 -0.05 -0.00 0.00 -0.02 -0.02 0.01 0.00 -0.03 -0.01 3 6 0.01 -0.01 -0.00 0.00 0.01 0.01 -0.00 0.04 -0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 0.00 5 6 0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.04 0.00 6 6 -0.05 -0.00 -0.00 0.02 0.02 0.01 0.00 -0.03 0.01 7 1 0.14 0.01 -0.01 -0.04 0.43 -0.23 -0.01 -0.42 0.24 8 1 -0.01 -0.03 -0.01 -0.02 -0.32 -0.17 0.01 0.45 0.25 9 7 0.00 0.01 0.00 0.00 -0.00 0.03 0.00 0.02 -0.00 10 1 -0.00 0.01 0.00 -0.00 -0.13 -0.05 -0.00 0.03 0.00 11 1 -0.00 0.01 -0.00 0.00 0.13 -0.05 -0.00 0.03 -0.00 12 1 -0.01 -0.03 0.01 0.02 0.32 -0.17 0.01 0.45 -0.25 13 1 0.14 0.01 0.01 0.04 -0.43 -0.23 -0.01 -0.42 -0.24 14 35 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.68 0.70 -0.00 0.00 -0.00 0.47 -0.04 0.01 -0.00 25 26 27 A" A" A' Frequencies -- 1357.3438 1405.4743 1426.7814 Red. masses -- 1.3952 2.0097 1.5698 Frc consts -- 1.5145 2.3390 1.8828 IR Inten -- 10.2819 0.0023 1.5546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.14 -0.00 0.00 0.21 0.00 0.05 -0.00 2 6 -0.02 -0.03 0.00 0.01 -0.05 -0.11 -0.00 -0.04 -0.08 3 6 0.00 -0.04 0.01 -0.00 -0.02 0.02 -0.00 -0.07 0.07 4 6 -0.00 -0.00 0.09 0.00 0.00 0.12 -0.00 -0.09 -0.00 5 6 -0.00 0.04 0.01 0.00 0.02 0.02 -0.00 -0.07 -0.07 6 6 0.02 0.03 0.00 -0.01 0.05 -0.11 -0.00 -0.04 0.08 7 1 -0.03 -0.38 0.25 0.02 -0.08 -0.04 0.01 0.45 -0.20 8 1 -0.01 -0.27 -0.18 0.00 -0.46 -0.28 0.01 0.39 0.21 9 7 -0.00 -0.00 -0.04 0.00 -0.00 -0.04 0.00 0.07 0.00 10 1 0.00 0.13 0.04 0.00 0.15 0.05 -0.00 0.18 0.06 11 1 -0.00 -0.13 0.04 -0.00 -0.15 0.05 -0.00 0.18 -0.06 12 1 0.01 0.27 -0.18 -0.00 0.46 -0.28 0.01 0.39 -0.21 13 1 0.03 0.38 0.25 -0.02 0.08 -0.04 0.01 0.45 0.20 14 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 0.00 -0.00 0.55 -0.00 0.00 -0.51 0.02 0.04 0.00 28 29 30 A" A' A" Frequencies -- 1489.6566 1567.2341 1642.1075 Red. masses -- 4.0156 2.2522 6.6892 Frc consts -- 5.2501 3.2593 10.6273 IR Inten -- 72.7330 139.4566 29.5212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.04 0.00 0.03 -0.00 0.00 -0.00 -0.05 2 6 -0.00 0.03 0.09 -0.00 -0.09 -0.03 0.01 0.36 0.06 3 6 0.00 0.09 -0.20 -0.00 -0.00 0.04 -0.00 -0.35 0.02 4 6 0.00 -0.00 0.38 0.00 0.28 0.00 0.00 -0.00 0.04 5 6 -0.00 -0.09 -0.20 -0.00 -0.00 -0.04 0.00 0.35 0.02 6 6 0.00 -0.03 0.09 -0.00 -0.09 0.03 -0.01 -0.36 0.06 7 1 0.00 0.39 -0.15 0.01 0.15 -0.12 0.01 0.15 -0.29 8 1 0.00 0.22 -0.03 0.01 0.22 0.08 0.00 -0.11 -0.30 9 7 -0.00 0.00 -0.09 -0.00 -0.10 -0.00 -0.00 -0.00 -0.04 10 1 0.00 0.35 0.12 -0.01 -0.53 -0.26 0.01 0.08 0.01 11 1 -0.00 -0.35 0.12 -0.01 -0.53 0.26 -0.01 -0.08 0.01 12 1 -0.00 -0.22 -0.03 0.01 0.22 -0.08 -0.00 0.11 -0.30 13 1 -0.00 -0.39 -0.15 0.01 0.15 0.12 -0.01 -0.15 -0.29 14 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 0.00 -0.00 -0.02 -0.00 0.05 0.00 0.00 -0.00 -0.23 31 32 33 A' A' A' Frequencies -- 1697.9628 1715.4492 3125.8219 Red. masses -- 2.0579 3.4515 1.0849 Frc consts -- 3.4956 5.9844 6.2454 IR Inten -- 63.7818 817.0160 16.4426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.01 -0.04 -0.00 -0.06 -0.06 -0.00 2 6 0.00 0.13 0.02 0.00 0.17 0.03 -0.00 0.00 -0.00 3 6 -0.00 -0.12 0.01 -0.00 -0.20 0.03 -0.00 0.00 -0.00 4 6 -0.00 -0.07 -0.00 0.00 0.21 -0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.12 -0.01 -0.00 -0.20 -0.03 -0.00 0.00 0.00 6 6 0.00 0.13 -0.02 0.00 0.17 -0.03 -0.00 0.00 0.00 7 1 -0.00 -0.07 0.12 -0.00 -0.11 0.16 0.00 -0.02 -0.02 8 1 0.00 0.02 0.09 0.00 0.15 0.20 -0.00 0.00 -0.00 9 7 0.00 0.15 0.00 -0.00 -0.16 0.00 -0.00 0.00 -0.00 10 1 -0.01 -0.51 -0.41 0.01 0.41 0.35 0.00 0.00 -0.00 11 1 -0.01 -0.51 0.41 0.01 0.41 -0.35 0.00 0.00 0.00 12 1 0.00 0.02 -0.09 0.00 0.15 -0.20 -0.00 0.00 0.00 13 1 -0.00 -0.07 -0.12 -0.00 -0.11 -0.16 0.00 -0.02 0.02 14 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.05 -0.00 0.01 -0.05 -0.00 0.70 0.71 0.00 34 35 36 A" A' A" Frequencies -- 3225.0499 3225.4253 3242.1861 Red. masses -- 1.0891 1.0903 1.0960 Frc consts -- 6.6743 6.6830 6.7882 IR Inten -- 0.0029 0.4030 0.0447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 0.03 -0.05 3 6 0.00 -0.03 -0.05 -0.00 0.03 0.05 0.00 -0.02 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.03 -0.05 -0.00 0.03 -0.05 -0.00 0.02 -0.02 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.00 -0.03 -0.05 7 1 -0.00 -0.14 -0.25 -0.00 -0.15 -0.26 0.00 0.33 0.55 8 1 0.00 -0.33 0.55 0.00 -0.33 0.54 0.00 -0.15 0.24 9 7 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 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.00 0.33 0.55 0.00 -0.33 -0.54 -0.00 0.15 0.24 13 1 0.00 0.14 -0.25 -0.00 -0.15 0.26 -0.00 -0.33 0.55 14 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 37 38 39 A' A' A" Frequencies -- 3243.6813 3547.7466 3654.1621 Red. masses -- 1.0980 1.0482 1.1060 Frc consts -- 6.8068 7.7732 8.7009 IR Inten -- 0.8507 441.3013 135.5270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 -0.03 0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 0.02 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.02 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 -0.03 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 0.00 0.33 0.55 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 0.00 -0.16 0.25 -0.00 0.00 0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 0.00 0.06 0.00 -0.00 0.00 -0.09 10 1 -0.00 -0.00 0.00 -0.01 -0.37 0.60 -0.01 -0.37 0.60 11 1 -0.00 -0.00 -0.00 -0.01 -0.37 -0.60 0.01 0.37 0.60 12 1 0.00 -0.16 -0.25 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.00 0.33 -0.55 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 0.02 0.02 0.00 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 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 14 has atomic number 35 and mass 78.91834 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 171.97619 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 474.979478 2503.921547 2717.547012 X -0.365503 0.000000 0.930810 Y 0.930810 -0.000000 0.365503 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18235 0.03459 0.03187 Rotational constants (GHZ): 3.79962 0.72077 0.66411 Zero-point vibrational energy 315795.3 (Joules/Mol) 75.47688 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.58 246.04 257.23 471.52 517.77 (Kelvin) 578.60 737.51 796.59 860.02 896.64 913.37 1086.65 1163.86 1173.61 1238.71 1311.91 1406.83 1446.79 1477.02 1481.42 1581.64 1610.82 1714.40 1759.70 1952.92 2022.16 2052.82 2143.28 2254.90 2362.63 2442.99 2468.15 4497.36 4640.13 4640.67 4664.78 4666.93 5104.42 5257.52 Zero-point correction= 0.120280 (Hartree/Particle) Thermal correction to Energy= 0.127679 Thermal correction to Enthalpy= 0.128623 Thermal correction to Gibbs Free Energy= 0.086756 Sum of electronic and zero-point Energies= -2859.013488 Sum of electronic and thermal Energies= -2859.006089 Sum of electronic and thermal Enthalpies= -2859.005145 Sum of electronic and thermal Free Energies= -2859.047012 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.120 27.679 88.115 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.334 Rotational 0.889 2.981 29.559 Vibrational 78.342 21.717 17.222 Vibration 1 0.595 1.980 5.093 Vibration 2 0.626 1.878 2.424 Vibration 3 0.629 1.868 2.341 Vibration 4 0.711 1.620 1.271 Vibration 5 0.734 1.555 1.123 Vibration 6 0.768 1.465 0.955 Vibration 7 0.868 1.222 0.627 Vibration 8 0.909 1.132 0.537 Vibration 9 0.956 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.124412D-39 -39.905139 -91.884977 Total V=0 0.262907D+16 15.419802 35.505407 Vib (Bot) 0.218084D-53 -53.661377 -123.559886 Vib (Bot) 1 0.475577D+01 0.677221 1.559359 Vib (Bot) 2 0.117808D+01 0.071174 0.163884 Vib (Bot) 3 0.112390D+01 0.050729 0.116807 Vib (Bot) 4 0.570937D+00 -0.243412 -0.560477 Vib (Bot) 5 0.509376D+00 -0.292961 -0.674568 Vib (Bot) 6 0.442517D+00 -0.354070 -0.815275 Vib (Bot) 7 0.317029D+00 -0.498901 -1.148761 Vib (Bot) 8 0.282450D+00 -0.549058 -1.264253 Vib (Bot) 9 0.250383D+00 -0.601395 -1.384764 Vib (V=0) 0.460855D+02 1.663564 3.830498 Vib (V=0) 1 0.528198D+01 0.722797 1.664301 Vib (V=0) 2 0.177979D+01 0.250369 0.576496 Vib (V=0) 3 0.173010D+01 0.238072 0.548182 Vib (V=0) 4 0.125893D+01 0.100000 0.230259 Vib (V=0) 5 0.121377D+01 0.084136 0.193729 Vib (V=0) 6 0.116770D+01 0.067331 0.155035 Vib (V=0) 7 0.109204D+01 0.038237 0.088045 Vib (V=0) 8 0.107426D+01 0.031111 0.071635 Vib (V=0) 9 0.105919D+01 0.024973 0.057503 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.886454D+08 7.947656 18.300155 Rotational 0.643549D+06 5.808582 13.374754 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017012 -0.000141556 -0.000011692 2 6 -0.000009738 0.000034196 -0.000028330 3 6 0.000050408 0.000041311 0.000025472 4 6 -0.000125899 -0.000112996 -0.000080307 5 6 0.000044398 0.000041248 0.000034985 6 6 -0.000029972 0.000033982 0.000003691 7 1 0.000013161 -0.000012289 -0.000002619 8 1 -0.000001775 0.000010171 -0.000001583 9 7 0.000038628 0.000005342 0.000024445 10 1 -0.000000026 -0.000015760 0.000010011 11 1 0.000009125 -0.000015664 -0.000004470 12 1 -0.000002253 0.000010166 -0.000000827 13 1 0.000003359 -0.000012392 0.000012893 14 35 0.000017384 0.000067100 0.000011432 15 1 0.000010213 0.000067142 0.000006900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141556 RMS 0.000042882 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059995 RMS 0.000016976 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 --- 0.00389 0.00784 0.01380 0.01534 0.01817 Eigenvalues --- 0.01971 0.02030 0.02215 0.02395 0.03136 Eigenvalues --- 0.03491 0.05331 0.09163 0.10744 0.11273 Eigenvalues --- 0.11460 0.11718 0.12156 0.12680 0.12835 Eigenvalues --- 0.14227 0.16346 0.19837 0.20959 0.21345 Eigenvalues --- 0.29439 0.29612 0.34639 0.35500 0.35624 Eigenvalues --- 0.36697 0.36779 0.36993 0.37061 0.46181 Eigenvalues --- 0.46247 0.51853 0.59806 0.63274 Angle between quadratic step and forces= 57.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065746 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 9.48D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80430 -0.00000 0.00000 0.00006 0.00006 2.80437 R2 2.80430 -0.00000 0.00000 0.00006 0.00006 2.80437 R3 3.81819 -0.00006 0.00000 -0.00102 -0.00102 3.81717 R4 2.06529 0.00003 0.00000 0.00018 0.00018 2.06548 R5 2.54516 0.00001 0.00000 0.00002 0.00002 2.54518 R6 2.04965 0.00000 0.00000 0.00001 0.00001 2.04966 R7 2.73617 -0.00004 0.00000 -0.00013 -0.00013 2.73604 R8 2.05011 -0.00000 0.00000 -0.00001 -0.00001 2.05010 R9 2.73617 -0.00004 0.00000 -0.00013 -0.00013 2.73604 R10 2.47983 0.00006 0.00000 0.00013 0.00013 2.47996 R11 2.54516 0.00001 0.00000 0.00002 0.00002 2.54518 R12 2.05011 -0.00000 0.00000 -0.00001 -0.00001 2.05010 R13 2.04965 0.00000 0.00000 0.00001 0.00001 2.04966 R14 1.91827 -0.00000 0.00000 -0.00001 -0.00001 1.91825 R15 1.91827 -0.00000 0.00000 -0.00001 -0.00001 1.91825 A1 2.01816 0.00000 0.00000 -0.00005 -0.00005 2.01811 A2 1.86845 0.00001 0.00000 0.00055 0.00055 1.86899 A3 1.95152 -0.00001 0.00000 -0.00066 -0.00066 1.95086 A4 1.86845 0.00001 0.00000 0.00055 0.00055 1.86899 A5 1.95152 -0.00001 0.00000 -0.00066 -0.00066 1.95086 A6 1.78640 0.00001 0.00000 0.00050 0.00050 1.78690 A7 2.13163 -0.00000 0.00000 0.00003 0.00003 2.13165 A8 2.04617 0.00002 0.00000 0.00006 0.00006 2.04624 A9 2.10532 -0.00001 0.00000 -0.00009 -0.00009 2.10523 A10 2.09404 -0.00002 0.00000 -0.00010 -0.00010 2.09394 A11 2.11470 0.00001 0.00000 0.00003 0.00003 2.11473 A12 2.07444 0.00001 0.00000 0.00006 0.00006 2.07450 A13 2.09675 0.00004 0.00000 0.00018 0.00018 2.09693 A14 2.09321 -0.00002 0.00000 -0.00009 -0.00009 2.09312 A15 2.09321 -0.00002 0.00000 -0.00009 -0.00009 2.09312 A16 2.09404 -0.00002 0.00000 -0.00010 -0.00010 2.09394 A17 2.07444 0.00001 0.00000 0.00006 0.00006 2.07450 A18 2.11470 0.00001 0.00000 0.00003 0.00003 2.11473 A19 2.13163 -0.00000 0.00000 0.00003 0.00003 2.13165 A20 2.04617 0.00002 0.00000 0.00006 0.00006 2.04624 A21 2.10532 -0.00001 0.00000 -0.00009 -0.00009 2.10523 A22 2.12492 0.00001 0.00000 0.00004 0.00004 2.12496 A23 2.12492 0.00001 0.00000 0.00004 0.00004 2.12496 A24 2.03332 -0.00001 0.00000 -0.00009 -0.00009 2.03323 D1 0.00942 -0.00001 0.00000 -0.00002 -0.00002 0.00940 D2 3.13858 -0.00001 0.00000 -0.00003 -0.00003 3.13855 D3 2.08937 0.00000 0.00000 0.00103 0.00103 2.09040 D4 -1.06466 0.00001 0.00000 0.00103 0.00103 -1.06363 D5 -2.25066 0.00002 0.00000 0.00160 0.00160 -2.24906 D6 0.87850 0.00002 0.00000 0.00159 0.00159 0.88010 D7 -0.00942 0.00001 0.00000 0.00002 0.00002 -0.00940 D8 -3.13858 0.00001 0.00000 0.00003 0.00003 -3.13855 D9 -2.08937 -0.00000 0.00000 -0.00103 -0.00103 -2.09040 D10 1.06466 -0.00001 0.00000 -0.00103 -0.00103 1.06363 D11 2.25066 -0.00002 0.00000 -0.00160 -0.00160 2.24906 D12 -0.87850 -0.00002 0.00000 -0.00159 -0.00159 -0.88010 D13 -0.01148 -0.00000 0.00000 -0.00083 -0.00083 -0.01231 D14 3.13184 -0.00000 0.00000 -0.00046 -0.00046 3.13138 D15 -3.14023 -0.00001 0.00000 -0.00082 -0.00082 -3.14106 D16 0.00309 -0.00001 0.00000 -0.00045 -0.00045 0.00264 D17 0.01295 0.00002 0.00000 0.00169 0.00169 0.01465 D18 -3.12510 -0.00000 0.00000 0.00111 0.00111 -3.12398 D19 -3.13033 0.00002 0.00000 0.00133 0.00133 -3.12900 D20 0.01481 -0.00000 0.00000 0.00075 0.00075 0.01556 D21 -0.01295 -0.00002 0.00000 -0.00169 -0.00169 -0.01465 D22 3.13033 -0.00002 0.00000 -0.00133 -0.00133 3.12900 D23 3.12510 0.00000 0.00000 -0.00111 -0.00111 3.12398 D24 -0.01481 0.00000 0.00000 -0.00075 -0.00075 -0.01556 D25 3.13617 0.00001 0.00000 -0.00002 -0.00002 3.13614 D26 0.00189 0.00001 0.00000 0.00060 0.00060 0.00249 D27 -0.00189 -0.00001 0.00000 -0.00060 -0.00060 -0.00249 D28 -3.13617 -0.00001 0.00000 0.00002 0.00002 -3.13614 D29 0.01148 0.00000 0.00000 0.00083 0.00083 0.01231 D30 3.14023 0.00001 0.00000 0.00082 0.00082 3.14106 D31 -3.13184 0.00000 0.00000 0.00046 0.00046 -3.13138 D32 -0.00309 0.00001 0.00000 0.00045 0.00045 -0.00264 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002746 0.001800 NO RMS Displacement 0.000657 0.001200 YES Predicted change in Energy=-2.238383D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.484 -DE/DX = 0.0 ! ! R2 R(1,6) 1.484 -DE/DX = 0.0 ! ! R3 R(1,14) 2.02 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3468 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0846 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4479 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0849 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4479 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3123 -DE/DX = 0.0001 ! ! R11 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0849 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0151 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0151 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.6291 -DE/DX = 0.0 ! ! A2 A(2,1,14) 107.0854 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.7759 -DE/DX = 0.0 ! ! A4 A(6,1,14) 107.0854 -DE/DX = 0.0 ! ! A5 A(6,1,15) 111.7759 -DE/DX = 0.0 ! ! A6 A(14,1,15) 102.3819 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.1348 -DE/DX = 0.0 ! ! A8 A(1,2,13) 117.2407 -DE/DX = 0.0 ! ! A9 A(3,2,13) 120.6206 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.9742 -DE/DX = 0.0 ! ! A11 A(2,3,12) 121.1654 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.8604 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1454 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.9272 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.9272 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9742 -DE/DX = 0.0 ! ! A17 A(4,5,8) 118.8604 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.1654 -DE/DX = 0.0 ! ! A19 A(1,6,5) 122.1348 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.2407 -DE/DX = 0.0 ! ! A21 A(5,6,7) 120.6206 -DE/DX = 0.0 ! ! A22 A(4,9,10) 121.7515 -DE/DX = 0.0 ! ! A23 A(4,9,11) 121.7515 -DE/DX = 0.0 ! ! A24 A(10,9,11) 116.4955 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.5384 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.8258 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 119.771 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -60.9416 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -128.8615 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 50.4259 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.5384 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -179.8258 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -119.771 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 60.9416 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 128.8615 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -50.4259 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.7054 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 179.4148 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) -179.9692 -DE/DX = 0.0 ! ! D16 D(13,2,3,12) 0.1511 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.8392 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -178.991 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -179.2783 -DE/DX = 0.0 ! ! D20 D(12,3,4,9) 0.8915 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.8392 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.2783 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.991 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.8915 -DE/DX = 0.0 ! ! D25 D(3,4,9,10) 179.6878 -DE/DX = 0.0 ! ! D26 D(3,4,9,11) 0.1428 -DE/DX = 0.0 ! ! D27 D(5,4,9,10) -0.1428 -DE/DX = 0.0 ! ! D28 D(5,4,9,11) -179.6878 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.7054 -DE/DX = 0.0 ! ! D30 D(4,5,6,7) 179.9692 -DE/DX = 0.0 ! ! D31 D(8,5,6,1) -179.4148 -DE/DX = 0.0 ! ! D32 D(8,5,6,7) -0.1511 -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 0.448248D+01 0.113933D+02 0.380041D+02 x 0.345441D+01 0.878024D+01 0.292877D+02 y 0.182802D+01 0.464637D+01 0.154986D+02 z 0.219500D+01 0.557913D+01 0.186100D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.116128D+03 0.172083D+02 0.191468D+02 aniso 0.122633D+03 0.181724D+02 0.202195D+02 xx 0.162076D+03 0.240172D+02 0.267227D+02 yx 0.234308D+02 0.347209D+01 0.386322D+01 yy 0.651119D+02 0.964858D+01 0.107355D+02 zx 0.433657D+02 0.642613D+01 0.715003D+01 zy 0.146155D+02 0.216580D+01 0.240978D+01 zz 0.121195D+03 0.179592D+02 0.199823D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00361495 -0.01481494 0.00761699 6 -2.15746031 -1.17036164 1.37091825 6 -1.91319800 -2.16212324 3.70213340 6 0.52361699 -2.14591092 4.94643133 6 2.69403233 -1.03792744 3.70213340 6 2.45404673 -0.04512229 1.37091825 1 4.06616432 0.79195158 0.42147352 1 4.49665471 -1.02910801 4.67857254 7 0.76719718 -3.14416232 7.20336256 1 2.45234447 -3.16908868 8.11955470 1 -0.71708023 -3.94245005 8.11955470 1 -3.51729079 -2.98456568 4.67857254 1 -3.97394470 -1.16989017 0.42147352 35 0.48958667 -2.00644631 -3.21353036 1 -0.45608708 1.86915679 -0.70285265 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.448248D+01 0.113933D+02 0.380041D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.448248D+01 0.113933D+02 0.380041D+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 0.116128D+03 0.172083D+02 0.191468D+02 aniso 0.122633D+03 0.181724D+02 0.202195D+02 xx 0.920963D+02 0.136473D+02 0.151846D+02 yx 0.655171D+01 0.970863D+00 0.108023D+01 yy 0.668444D+02 0.990532D+01 0.110212D+02 zx 0.661784D+01 0.980662D+00 0.109113D+01 zy -0.271215D+02 -0.401899D+01 -0.447173D+01 zz 0.189442D+03 0.280724D+02 0.312348D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C6H7Br1N1(1+)\BESSELMAN\14-J an-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C6H7NBr(+1) para-brominated arenium cation in water\\1,1\C, 0.0059105473,-0.005724258,0.0036967347\C,0.0032119048,-0.0134698855,1. 4876481986\C,1.1423504326,-0.0038740812,2.2061504417\C,2.4233911206,0. 0002248901,1.5313307868\C,2.4829025107,0.0102500595,0.0846720492\C,1.3 450083647,0.000667366,-0.6357994789\H,1.3773533088,0.0092988204,-1.719 910277\H,3.4537279699,0.0238702634,-0.3993328075\N,3.5327434744,-0.009 1849351,2.2322626006\H,4.4453855496,-0.0113151536,1.7878359333\H,3.523 1874915,-0.02103149,3.2472520095\H,1.1219341312,-0.0006976625,3.290826 139\H,-0.9620532536,-0.0153493136,1.9822961157\Br,-0.9307131847,-1.691 3851799,-0.5993739384\H,-0.6404358562,0.7779254613,-0.3995091799\\Vers ion=ES64L-G16RevC.01\State=1-A'\HF=-2859.1337681\RMSD=3.393e-09\RMSF=4 .288e-05\ZeroPoint=0.1202801\Thermal=0.1276786\ETot=-2859.0060894\HTot =-2859.0051453\GTot=-2859.0470117\Dipole=3.4544133,1.8280231,2.1949977 \DipoleDeriv=0.1812888,0.2403924,0.0688623,0.4010382,0.5403529,0.25651 34,0.0699318,0.155002,0.1200658,0.5265507,-0.0153279,0.1070088,-0.0036 188,-0.1417927,0.014341,0.5115875,0.1853183,0.2775602,-1.0875722,-0.12 28655,-0.1676416,-0.0026303,-0.1508375,0.001224,0.0135353,-0.039694,0. 0337502,2.0795042,0.1786638,0.7397148,-0.024787,0.4156278,-0.0189592,0 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I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 13 minutes 13.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 7.1 seconds. File lengths (MBytes): RWF= 75 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 05:04:41 2021.