Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556800/Gau-23683.inp" -scrdir="/scratch/webmo-13362/556800/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23684. 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; ----------------------------------------------------------- C6H6NBr2(+1) ortho arenium from ortho-bromoaniline 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 5 A7 6 D6 0 Br 3 B9 4 A8 5 D7 0 N 2 B10 3 A9 4 D8 0 H 11 B11 2 A10 3 D9 0 H 11 B12 2 A11 3 D10 0 Br 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.51218 B2 1.42581 B3 1.37176 B4 1.43957 B5 1.48795 B6 1.08473 B7 1.08457 B8 1.08619 B9 1.89505 B10 1.31399 B11 1.01801 B12 1.01633 B13 1.9903 B14 1.09693 A1 118.92386 A2 119.93141 A3 123.01398 A4 116.39772 A5 116.44433 A6 118.58838 A7 118.52781 A8 121.11354 A9 122.09319 A10 120.01903 A11 121.0729 A12 109.17443 A13 108.3324 D1 4.45933 D2 -1.13 D3 -5.85404 D4 -177.52753 D5 179.61777 D6 179.87002 D7 -179.0607 D8 -177.86005 D9 0.65473 D10 172.69207 D11 -129.45994 D12 117.99738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 estimate D2E/DX2 ! ! R2 R(1,6) 1.4879 estimate D2E/DX2 ! ! R3 R(1,14) 1.9903 estimate D2E/DX2 ! ! R4 R(1,15) 1.0969 estimate D2E/DX2 ! ! R5 R(2,3) 1.4258 estimate D2E/DX2 ! ! R6 R(2,11) 1.314 estimate D2E/DX2 ! ! R7 R(3,4) 1.3718 estimate D2E/DX2 ! ! R8 R(3,10) 1.895 estimate D2E/DX2 ! ! R9 R(4,5) 1.4396 estimate D2E/DX2 ! ! R10 R(4,9) 1.0862 estimate D2E/DX2 ! ! R11 R(5,6) 1.3492 estimate D2E/DX2 ! ! R12 R(5,8) 1.0846 estimate D2E/DX2 ! ! R13 R(6,7) 1.0847 estimate D2E/DX2 ! ! R14 R(11,12) 1.018 estimate D2E/DX2 ! ! R15 R(11,13) 1.0163 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.3977 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.1744 estimate D2E/DX2 ! ! A3 A(2,1,15) 108.3324 estimate D2E/DX2 ! ! A4 A(6,1,14) 108.7982 estimate D2E/DX2 ! ! A5 A(6,1,15) 109.4993 estimate D2E/DX2 ! ! A6 A(14,1,15) 103.9113 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.9239 estimate D2E/DX2 ! ! A8 A(1,2,11) 118.9432 estimate D2E/DX2 ! ! A9 A(3,2,11) 122.0932 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.9314 estimate D2E/DX2 ! ! A11 A(2,3,10) 118.9234 estimate D2E/DX2 ! ! A12 A(4,3,10) 121.1135 estimate D2E/DX2 ! ! A13 A(3,4,5) 123.014 estimate D2E/DX2 ! ! A14 A(3,4,9) 118.4556 estimate D2E/DX2 ! ! A15 A(5,4,9) 118.5278 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.2914 estimate D2E/DX2 ! ! A17 A(4,5,8) 118.5884 estimate D2E/DX2 ! ! A18 A(6,5,8) 121.1193 estimate D2E/DX2 ! ! A19 A(1,6,5) 121.205 estimate D2E/DX2 ! ! A20 A(1,6,7) 116.4443 estimate D2E/DX2 ! ! A21 A(5,6,7) 122.3277 estimate D2E/DX2 ! ! A22 A(2,11,12) 120.019 estimate D2E/DX2 ! ! A23 A(2,11,13) 121.0729 estimate D2E/DX2 ! ! A24 A(12,11,13) 118.4411 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -5.854 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 176.3913 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -129.4599 estimate D2E/DX2 ! ! D4 D(14,1,2,11) 52.7854 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 117.9974 estimate D2E/DX2 ! ! D6 D(15,1,2,11) -59.7573 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 4.1774 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -177.5275 estimate D2E/DX2 ! ! D9 D(14,1,6,5) 127.9774 estimate D2E/DX2 ! ! D10 D(14,1,6,7) -53.7276 estimate D2E/DX2 ! ! D11 D(15,1,6,5) -119.071 estimate D2E/DX2 ! ! D12 D(15,1,6,7) 59.2241 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 4.4593 estimate D2E/DX2 ! ! D14 D(1,2,3,10) -177.5647 estimate D2E/DX2 ! ! D15 D(11,2,3,4) -177.8601 estimate D2E/DX2 ! ! D16 D(11,2,3,10) 0.1159 estimate D2E/DX2 ! ! D17 D(1,2,11,12) 178.3349 estimate D2E/DX2 ! ! D18 D(1,2,11,13) -9.6278 estimate D2E/DX2 ! ! D19 D(3,2,11,12) 0.6547 estimate D2E/DX2 ! ! D20 D(3,2,11,13) 172.6921 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -1.13 estimate D2E/DX2 ! ! D22 D(2,3,4,9) 178.2782 estimate D2E/DX2 ! ! D23 D(10,3,4,5) -179.0607 estimate D2E/DX2 ! ! D24 D(10,3,4,9) 0.3475 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -0.7222 estimate D2E/DX2 ! ! D26 D(3,4,5,8) 179.6178 estimate D2E/DX2 ! ! D27 D(9,4,5,6) 179.87 estimate D2E/DX2 ! ! D28 D(9,4,5,8) 0.21 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.9848 estimate D2E/DX2 ! ! D30 D(4,5,6,7) -179.1782 estimate D2E/DX2 ! ! D31 D(8,5,6,1) 178.6665 estimate D2E/DX2 ! ! D32 D(8,5,6,7) 0.4731 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 1.512176 3 6 0 1.247957 0.000000 2.201763 4 6 0 2.420256 0.092431 1.495437 5 6 0 2.466352 0.168368 0.058615 6 6 0 1.325846 0.135938 -0.661540 7 1 0 1.322850 0.177749 -1.745456 8 1 0 3.433411 0.245967 -0.426233 9 1 0 3.355854 0.118880 2.046591 10 35 0 1.248666 -0.070478 4.095500 11 7 0 -1.148991 -0.045051 2.148071 12 1 0 -1.167267 -0.071400 3.165577 13 1 0 -2.028399 0.066168 1.650883 14 35 0 -1.194742 1.451404 -0.653706 15 1 0 -0.488797 -0.919396 -0.345015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512176 0.000000 3 C 2.530841 1.425808 0.000000 4 C 2.846491 2.422078 1.371759 0.000000 5 C 2.472787 2.867766 2.471016 1.439566 0.000000 6 C 1.487945 2.549781 2.867586 2.419127 1.349233 7 H 2.197304 3.520468 3.951929 3.422713 2.135968 8 H 3.468499 3.950473 3.426817 2.177814 1.084575 9 H 3.932483 3.400219 2.116941 1.086192 2.178465 10 Br 4.282202 2.870139 1.895048 2.856483 4.223299 11 N 2.436477 1.313991 2.397973 3.631027 4.181158 12 H 3.374683 2.025178 2.601412 3.960622 4.786846 13 H 2.616141 2.034212 3.323004 4.451447 4.769544 14 Br 1.990305 2.867930 4.028282 4.419709 3.944260 15 H 1.096926 2.129171 3.216782 3.587986 3.174753 6 7 8 9 10 6 C 0.000000 7 H 1.084727 0.000000 8 H 2.123513 2.489874 0.000000 9 H 3.384552 4.303044 2.477302 0.000000 10 Br 4.762142 5.846700 5.031831 2.945187 0.000000 11 N 3.748531 4.617271 5.264042 4.508969 3.088994 12 H 4.572245 5.511897 5.845345 4.663363 2.588724 13 H 4.074693 4.772677 5.846205 5.399031 4.090718 14 Br 2.843215 3.025291 4.787966 5.456660 5.553497 15 H 2.122934 2.539100 4.092479 4.645335 4.843307 11 12 13 14 15 11 N 0.000000 12 H 1.018011 0.000000 13 H 1.016328 1.747790 0.000000 14 Br 3.176700 4.111764 2.815137 0.000000 15 H 2.723199 3.674735 2.706533 2.492857 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276216 0.394170 0.710068 2 6 0 -0.040507 -0.309597 0.470011 3 6 0 -1.172445 0.461614 0.073932 4 6 0 -1.033952 1.804036 -0.171926 5 6 0 0.216192 2.503023 -0.027336 6 6 0 1.321013 1.844366 0.380059 7 1 0 2.276384 2.340665 0.512670 8 1 0 0.245595 3.564718 -0.246975 9 1 0 -1.905820 2.362813 -0.499689 10 35 0 -2.839038 -0.409783 -0.159185 11 7 0 -0.115952 -1.605115 0.676201 12 1 0 -1.000636 -2.091169 0.544171 13 1 0 0.718835 -2.158056 0.850299 14 35 0 2.711021 -0.539289 -0.305462 15 1 0 1.558807 0.248670 1.759934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7047261 0.3797963 0.3229008 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 944.6116289498 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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 1.276216 0.394170 0.710068 2 C 2 1.9255 1.100 -0.040507 -0.309597 0.470011 3 C 3 1.9255 1.100 -1.172445 0.461614 0.073932 4 C 4 1.9255 1.100 -1.033952 1.804036 -0.171926 5 C 5 1.9255 1.100 0.216192 2.503023 -0.027336 6 C 6 1.9255 1.100 1.321013 1.844366 0.380059 7 H 7 1.4430 1.100 2.276384 2.340665 0.512670 8 H 8 1.4430 1.100 0.245595 3.564718 -0.246975 9 H 9 1.4430 1.100 -1.905820 2.362813 -0.499689 10 Br 10 2.0945 1.100 -2.839038 -0.409783 -0.159185 11 N 11 1.8300 1.100 -0.115952 -1.605115 0.676201 12 H 12 1.4430 1.100 -1.000636 -2.091169 0.544171 13 H 13 1.4430 1.100 0.718835 -2.158056 0.850299 14 Br 14 2.0945 1.100 2.711021 -0.539289 -0.305462 15 H 15 1.4430 1.100 1.558807 0.248670 1.759934 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.29D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7151808. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1542. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 923 317. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1542. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-15 for 874 682. Error on total polarization charges = 0.00806 SCF Done: E(RB3LYP) = -5430.22122862 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.95117-482.94514 -61.91254 -61.90693 -56.43394 Alpha occ. eigenvalues -- -56.42958 -56.42933 -56.42798 -56.42354 -56.42330 Alpha occ. eigenvalues -- -14.44236 -10.34297 -10.30925 -10.29677 -10.27393 Alpha occ. eigenvalues -- -10.25649 -10.24146 -8.62361 -8.61772 -6.57805 Alpha occ. eigenvalues -- -6.57278 -6.56438 -6.56417 -6.55823 -6.55764 Alpha occ. eigenvalues -- -2.69365 -2.68976 -2.68956 -2.68808 -2.68421 Alpha occ. eigenvalues -- -2.68372 -2.67868 -2.67867 -2.67214 -2.67213 Alpha occ. eigenvalues -- -1.02440 -0.91256 -0.86664 -0.82183 -0.77595 Alpha occ. eigenvalues -- -0.76127 -0.68293 -0.66179 -0.59752 -0.59305 Alpha occ. eigenvalues -- -0.53696 -0.50945 -0.49914 -0.47758 -0.46239 Alpha occ. eigenvalues -- -0.42882 -0.41404 -0.40013 -0.38363 -0.33310 Alpha occ. eigenvalues -- -0.32670 -0.31699 -0.31242 -0.27258 Alpha virt. eigenvalues -- -0.14935 -0.04631 -0.04162 -0.01942 0.05133 Alpha virt. eigenvalues -- 0.06082 0.09158 0.09677 0.12700 0.14578 Alpha virt. eigenvalues -- 0.15521 0.17375 0.19749 0.21513 0.23960 Alpha virt. eigenvalues -- 0.26422 0.28752 0.29756 0.35822 0.36317 Alpha virt. eigenvalues -- 0.39717 0.40814 0.42523 0.42660 0.42950 Alpha virt. eigenvalues -- 0.43289 0.43822 0.44119 0.45540 0.46039 Alpha virt. eigenvalues -- 0.47581 0.48816 0.49965 0.50743 0.52316 Alpha virt. eigenvalues -- 0.54111 0.55317 0.55416 0.57869 0.59741 Alpha virt. eigenvalues -- 0.60843 0.63101 0.63532 0.68931 0.69488 Alpha virt. eigenvalues -- 0.71896 0.75918 0.76461 0.80447 0.80715 Alpha virt. eigenvalues -- 0.81579 0.82525 0.83384 0.86466 0.87492 Alpha virt. eigenvalues -- 0.92260 0.92877 0.94563 0.95193 0.97045 Alpha virt. eigenvalues -- 1.02025 1.06259 1.12535 1.15207 1.20111 Alpha virt. eigenvalues -- 1.21818 1.28792 1.29948 1.34294 1.41653 Alpha virt. eigenvalues -- 1.42430 1.44947 1.48126 1.52075 1.55396 Alpha virt. eigenvalues -- 1.57330 1.63419 1.65776 1.70487 1.74760 Alpha virt. eigenvalues -- 1.79453 1.84196 1.88198 1.90071 1.93829 Alpha virt. eigenvalues -- 1.94600 1.97144 2.05585 2.07661 2.13296 Alpha virt. eigenvalues -- 2.14961 2.18101 2.18604 2.25422 2.26758 Alpha virt. eigenvalues -- 2.40485 2.42222 2.47082 2.53278 2.54984 Alpha virt. eigenvalues -- 2.59807 2.61232 2.67891 2.77551 2.78955 Alpha virt. eigenvalues -- 3.02601 3.20435 3.79393 4.00293 4.06786 Alpha virt. eigenvalues -- 4.11057 4.27711 4.32377 4.62046 8.58531 Alpha virt. eigenvalues -- 8.60585 73.09195 73.35537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.251021 0.299717 -0.025801 -0.044749 -0.026170 0.321632 2 C 0.299717 4.686459 0.420581 -0.003933 -0.024547 -0.014973 3 C -0.025801 0.420581 4.879110 0.525894 -0.032738 -0.036465 4 C -0.044749 -0.003933 0.525894 4.962522 0.430251 -0.011812 5 C -0.026170 -0.024547 -0.032738 0.430251 4.818349 0.602467 6 C 0.321632 -0.014973 -0.036465 -0.011812 0.602467 4.947036 7 H -0.041916 0.003251 0.000421 0.003988 -0.024779 0.366197 8 H 0.005195 -0.000104 0.004409 -0.036455 0.372103 -0.038146 9 H 0.000110 0.005110 -0.037823 0.359251 -0.031969 0.004712 10 Br 0.004274 -0.071243 0.296752 -0.065005 0.004522 -0.000209 11 N -0.071260 0.395298 -0.064259 0.005461 0.000073 0.004999 12 H 0.004141 -0.023617 -0.008581 0.000309 -0.000014 -0.000076 13 H -0.006349 -0.025691 0.004233 -0.000046 -0.000040 0.000339 14 Br 0.254691 -0.044722 0.005585 -0.000990 0.002897 -0.044854 15 H 0.354959 -0.028087 0.001824 0.000059 0.000464 -0.029452 7 8 9 10 11 12 1 C -0.041916 0.005195 0.000110 0.004274 -0.071260 0.004141 2 C 0.003251 -0.000104 0.005110 -0.071243 0.395298 -0.023617 3 C 0.000421 0.004409 -0.037823 0.296752 -0.064259 -0.008581 4 C 0.003988 -0.036455 0.359251 -0.065005 0.005461 0.000309 5 C -0.024779 0.372103 -0.031969 0.004522 0.000073 -0.000014 6 C 0.366197 -0.038146 0.004712 -0.000209 0.004999 -0.000076 7 H 0.472956 -0.004618 -0.000111 0.000005 -0.000070 0.000001 8 H -0.004618 0.492009 -0.004641 -0.000083 0.000002 0.000000 9 H -0.000111 -0.004641 0.474082 -0.002444 -0.000098 -0.000008 10 Br 0.000005 -0.000083 -0.002444 34.851726 -0.015355 0.028644 11 N -0.000070 0.000002 -0.000098 -0.015355 6.855866 0.296619 12 H 0.000001 0.000000 -0.000008 0.028644 0.296619 0.296306 13 H -0.000003 -0.000000 0.000002 0.000457 0.304592 -0.013844 14 Br -0.000193 -0.000139 -0.000002 -0.000105 -0.015177 0.000079 15 H -0.001589 -0.000127 0.000008 -0.000080 -0.005941 -0.000148 13 14 15 1 C -0.006349 0.254691 0.354959 2 C -0.025691 -0.044722 -0.028087 3 C 0.004233 0.005585 0.001824 4 C -0.000046 -0.000990 0.000059 5 C -0.000040 0.002897 0.000464 6 C 0.000339 -0.044854 -0.029452 7 H -0.000003 -0.000193 -0.001589 8 H -0.000000 -0.000139 -0.000127 9 H 0.000002 -0.000002 0.000008 10 Br 0.000457 -0.000105 -0.000080 11 N 0.304592 -0.015177 -0.005941 12 H -0.013844 0.000079 -0.000148 13 H 0.298886 0.015776 0.000502 14 Br 0.015776 34.879905 -0.032547 15 H 0.000502 -0.032547 0.436451 Mulliken charges: 1 1 C -0.279496 2 C 0.426502 3 C 0.066861 4 C -0.124744 5 C -0.090869 6 C -0.071395 7 H 0.226460 8 H 0.210598 9 H 0.233818 10 Br -0.031858 11 N -0.690750 12 H 0.420190 13 H 0.421183 14 Br -0.020204 15 H 0.303704 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024208 2 C 0.426502 3 C 0.066861 4 C 0.109075 5 C 0.119729 6 C 0.155065 10 Br -0.031858 11 N 0.150623 14 Br -0.020204 Electronic spatial extent (au): = 2824.9741 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4148 Y= 0.6290 Z= 2.8252 Tot= 2.9239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.6865 YY= -50.6391 ZZ= -72.4154 XY= 1.1139 XZ= 3.8868 YZ= -3.2606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4395 YY= 11.6079 ZZ= -10.1684 XY= 1.1139 XZ= 3.8868 YZ= -3.2606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.2624 YYY= -18.5444 ZZZ= -6.9423 XYY= -2.0935 XXY= -10.9326 XXZ= -5.2126 XZZ= 5.3600 YZZ= -14.3183 YYZ= -0.5860 XYZ= 5.4104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1818.0834 YYYY= -534.5649 ZZZZ= -140.3993 XXXY= 8.0006 XXXZ= -8.7083 YYYX= -2.9401 YYYZ= -28.0162 ZZZX= -1.6166 ZZZY= 3.0827 XXYY= -389.8432 XXZZ= -340.5273 YYZZ= -143.8399 XXYZ= 10.4141 YYXZ= 5.4290 ZZXY= -6.0468 N-N= 9.446116289498D+02 E-N=-1.479968458449D+04 KE= 5.395852571981D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001232449 -0.001510653 -0.000320514 2 6 -0.007153038 -0.000488543 0.003435282 3 6 0.003777350 0.000064117 -0.004500570 4 6 -0.001283342 -0.000242225 0.003582274 5 6 -0.001542092 -0.000031575 -0.001120865 6 6 0.000628779 0.000881216 0.000403284 7 1 0.000057522 -0.000277418 0.000636343 8 1 -0.000427682 -0.000268072 0.000456295 9 1 -0.000430816 0.000015787 -0.000720689 10 35 0.000574438 -0.000003838 0.001017102 11 7 0.006166719 0.001554259 -0.002738062 12 1 -0.001390494 -0.000048679 -0.000911942 13 1 -0.000189603 -0.001243880 0.001022466 14 35 -0.000246195 0.000814469 -0.000663344 15 1 0.000226004 0.000785034 0.000422940 ------------------------------------------------------------------- Cartesian Forces: Max 0.007153038 RMS 0.001997280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005289102 RMS 0.000985612 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00857 0.01463 0.01676 0.01796 0.01945 Eigenvalues --- 0.02084 0.02147 0.02334 0.02830 0.02890 Eigenvalues --- 0.04966 0.06863 0.11176 0.14465 0.15990 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.17511 Eigenvalues --- 0.18495 0.22056 0.22920 0.24571 0.24973 Eigenvalues --- 0.24987 0.30544 0.32989 0.34024 0.35256 Eigenvalues --- 0.35429 0.35447 0.38594 0.40565 0.44657 Eigenvalues --- 0.44929 0.49142 0.53698 0.63453 RFO step: Lambda=-2.70865683D-04 EMin= 8.57473688D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01321516 RMS(Int)= 0.00016478 Iteration 2 RMS(Cart)= 0.00016626 RMS(Int)= 0.00004736 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85760 0.00036 0.00000 0.00153 0.00153 2.85913 R2 2.81181 -0.00076 0.00000 -0.00211 -0.00211 2.80970 R3 3.76113 0.00096 0.00000 0.00664 0.00664 3.76777 R4 2.07289 -0.00090 0.00000 -0.00264 -0.00264 2.07025 R5 2.69439 0.00166 0.00000 0.00419 0.00419 2.69857 R6 2.48308 -0.00529 0.00000 -0.00833 -0.00833 2.47475 R7 2.59225 -0.00348 0.00000 -0.00696 -0.00696 2.58529 R8 3.58112 0.00102 0.00000 0.00550 0.00550 3.58663 R9 2.72038 -0.00020 0.00000 -0.00082 -0.00082 2.71956 R10 2.05261 -0.00073 0.00000 -0.00208 -0.00208 2.05053 R11 2.54968 -0.00170 0.00000 -0.00322 -0.00322 2.54646 R12 2.04955 -0.00060 0.00000 -0.00170 -0.00170 2.04785 R13 2.04984 -0.00065 0.00000 -0.00183 -0.00183 2.04800 R14 1.92376 -0.00090 0.00000 -0.00200 -0.00200 1.92176 R15 1.92058 -0.00046 0.00000 -0.00103 -0.00103 1.91955 A1 2.03152 0.00008 0.00000 0.00110 0.00111 2.03263 A2 1.90545 0.00060 0.00000 0.00304 0.00305 1.90850 A3 1.89076 -0.00016 0.00000 -0.00124 -0.00126 1.88950 A4 1.89889 -0.00071 0.00000 -0.00483 -0.00484 1.89405 A5 1.91112 0.00013 0.00000 0.00138 0.00139 1.91251 A6 1.81359 0.00007 0.00000 0.00054 0.00054 1.81413 A7 2.07561 -0.00153 0.00000 -0.00532 -0.00533 2.07028 A8 2.07595 0.00021 0.00000 0.00033 0.00032 2.07627 A9 2.13093 0.00132 0.00000 0.00469 0.00467 2.13560 A10 2.09320 0.00123 0.00000 0.00524 0.00524 2.09844 A11 2.07560 0.00038 0.00000 0.00145 0.00145 2.07705 A12 2.11383 -0.00161 0.00000 -0.00649 -0.00650 2.10733 A13 2.14700 -0.00043 0.00000 -0.00256 -0.00257 2.14443 A14 2.06744 0.00061 0.00000 0.00379 0.00378 2.07122 A15 2.06870 -0.00018 0.00000 -0.00119 -0.00119 2.06751 A16 2.09948 0.00053 0.00000 0.00159 0.00159 2.10107 A17 2.06976 -0.00051 0.00000 -0.00232 -0.00232 2.06744 A18 2.11393 -0.00002 0.00000 0.00072 0.00072 2.11465 A19 2.11543 0.00012 0.00000 0.00052 0.00051 2.11594 A20 2.03234 -0.00001 0.00000 -0.00004 -0.00005 2.03229 A21 2.13502 -0.00012 0.00000 -0.00072 -0.00073 2.13429 A22 2.09473 0.00117 0.00000 0.00856 0.00833 2.10306 A23 2.11312 0.00054 0.00000 0.00463 0.00440 2.11752 A24 2.06719 -0.00157 0.00000 -0.00857 -0.00880 2.05839 D1 -0.10217 0.00003 0.00000 0.00741 0.00741 -0.09476 D2 3.07861 0.00009 0.00000 0.01592 0.01590 3.09451 D3 -2.25950 0.00043 0.00000 0.01057 0.01056 -2.24894 D4 0.92128 0.00049 0.00000 0.01907 0.01906 0.94034 D5 2.05944 0.00012 0.00000 0.00905 0.00905 2.06849 D6 -1.04296 0.00018 0.00000 0.01755 0.01754 -1.02542 D7 0.07291 0.00008 0.00000 -0.00120 -0.00122 0.07169 D8 -3.09844 -0.00016 0.00000 -0.00987 -0.00988 -3.10832 D9 2.23363 0.00035 0.00000 -0.00029 -0.00031 2.23332 D10 -0.93772 0.00012 0.00000 -0.00896 -0.00897 -0.94669 D11 -2.07818 0.00013 0.00000 -0.00149 -0.00151 -2.07969 D12 1.03366 -0.00011 0.00000 -0.01016 -0.01017 1.02348 D13 0.07783 0.00000 0.00000 -0.00695 -0.00696 0.07087 D14 -3.09909 0.00001 0.00000 -0.00040 -0.00038 -3.09947 D15 -3.10424 -0.00009 0.00000 -0.01585 -0.01587 -3.12011 D16 0.00202 -0.00008 0.00000 -0.00930 -0.00929 -0.00727 D17 3.11253 -0.00020 0.00000 -0.00872 -0.00875 3.10378 D18 -0.16804 0.00092 0.00000 0.02974 0.02973 -0.13831 D19 0.01143 -0.00007 0.00000 0.00030 0.00031 0.01174 D20 3.01405 0.00106 0.00000 0.03876 0.03879 3.05284 D21 -0.01972 -0.00004 0.00000 0.00051 0.00052 -0.01920 D22 3.11154 0.00003 0.00000 0.00501 0.00502 3.11656 D23 -3.12520 -0.00009 0.00000 -0.00636 -0.00634 -3.13154 D24 0.00606 -0.00002 0.00000 -0.00186 -0.00184 0.00422 D25 -0.01260 -0.00000 0.00000 0.00551 0.00552 -0.00708 D26 3.13492 0.00016 0.00000 0.00847 0.00847 -3.13980 D27 3.13932 -0.00007 0.00000 0.00098 0.00100 3.14033 D28 0.00367 0.00009 0.00000 0.00394 0.00395 0.00761 D29 -0.01719 -0.00003 0.00000 -0.00484 -0.00485 -0.02204 D30 -3.12725 0.00022 0.00000 0.00433 0.00431 -3.12294 D31 3.11832 -0.00019 0.00000 -0.00789 -0.00789 3.11043 D32 0.00826 0.00005 0.00000 0.00128 0.00128 0.00954 Item Value Threshold Converged? Maximum Force 0.005289 0.000450 NO RMS Force 0.000986 0.000300 NO Maximum Displacement 0.070945 0.001800 NO RMS Displacement 0.013220 0.001200 NO Predicted change in Energy=-1.362224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001076 0.009098 0.001448 2 6 0 -0.002957 0.008848 1.514432 3 6 0 1.249752 0.010730 2.199975 4 6 0 2.419891 0.096407 1.496367 5 6 0 2.464046 0.164431 0.059523 6 6 0 1.324640 0.137258 -0.659399 7 1 0 1.322753 0.169555 -1.742673 8 1 0 3.431282 0.229070 -0.424857 9 1 0 3.356280 0.119497 2.044150 10 35 0 1.261062 -0.059462 4.096604 11 7 0 -1.148167 -0.047689 2.147126 12 1 0 -1.175311 -0.082299 3.163125 13 1 0 -2.030589 0.028625 1.649807 14 35 0 -1.182749 1.472297 -0.660376 15 1 0 -0.495862 -0.905786 -0.342589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512985 0.000000 3 C 2.529445 1.428024 0.000000 4 C 2.846663 2.424497 1.368075 0.000000 5 C 2.470693 2.868286 2.465698 1.439132 0.000000 6 C 1.486831 2.550400 2.863152 2.418382 1.347528 7 H 2.195501 3.520236 3.946521 3.420591 2.133186 8 H 3.465718 3.950105 3.420013 2.175228 1.083673 9 H 3.931496 3.402545 2.115082 1.085091 2.176430 10 Br 4.285790 2.875764 1.897961 2.851036 4.218450 11 N 2.433717 1.309582 2.399213 3.629778 4.177459 12 H 3.373927 2.025071 2.610985 3.966799 4.789378 13 H 2.614650 2.032242 3.326205 4.453640 4.769611 14 Br 1.993819 2.874609 4.029249 4.418555 3.940543 15 H 1.095531 2.127919 3.217421 3.589954 3.173028 6 7 8 9 10 6 C 0.000000 7 H 1.083757 0.000000 8 H 2.121645 2.487181 0.000000 9 H 3.381872 4.298577 2.472576 0.000000 10 Br 4.760494 5.844091 5.023615 2.938457 0.000000 11 N 3.745072 4.613370 5.259567 4.508724 3.099191 12 H 4.572707 5.510953 5.847330 4.672060 2.609180 13 H 4.074530 4.772178 5.846062 5.402047 4.102382 14 Br 2.840656 3.024243 4.784387 5.454110 5.563034 15 H 2.121918 2.534552 4.088658 4.646151 4.848657 11 12 13 14 15 11 N 0.000000 12 H 1.016950 0.000000 13 H 1.015785 1.741819 0.000000 14 Br 3.192745 4.127466 2.853062 0.000000 15 H 2.713027 3.664671 2.682938 2.495612 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275929 0.387811 0.713169 2 6 0 -0.040489 -0.318470 0.473719 3 6 0 -1.169942 0.457616 0.072124 4 6 0 -1.034208 1.797195 -0.170231 5 6 0 0.214675 2.495859 -0.017721 6 6 0 1.318722 1.837821 0.387123 7 1 0 2.270567 2.336354 0.528495 8 1 0 0.240708 3.558705 -0.227549 9 1 0 -1.903879 2.357930 -0.496837 10 35 0 -2.843237 -0.406389 -0.164162 11 7 0 -0.117900 -1.607142 0.693575 12 1 0 -0.999393 -2.099421 0.571842 13 1 0 0.709426 -2.157568 0.904247 14 35 0 2.716372 -0.534511 -0.311408 15 1 0 1.560026 0.238519 1.760637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7082806 0.3783776 0.3224158 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 943.8923186619 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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 1.275929 0.387811 0.713169 2 C 2 1.9255 1.100 -0.040489 -0.318470 0.473719 3 C 3 1.9255 1.100 -1.169942 0.457616 0.072124 4 C 4 1.9255 1.100 -1.034208 1.797195 -0.170231 5 C 5 1.9255 1.100 0.214675 2.495859 -0.017721 6 C 6 1.9255 1.100 1.318722 1.837821 0.387123 7 H 7 1.4430 1.100 2.270567 2.336354 0.528495 8 H 8 1.4430 1.100 0.240708 3.558705 -0.227549 9 H 9 1.4430 1.100 -1.903879 2.357930 -0.496837 10 Br 10 2.0945 1.100 -2.843237 -0.406389 -0.164162 11 N 11 1.8300 1.100 -0.117900 -1.607142 0.693575 12 H 12 1.4430 1.100 -0.999393 -2.099421 0.571842 13 H 13 1.4430 1.100 0.709426 -2.157568 0.904247 14 Br 14 2.0945 1.100 2.716372 -0.534511 -0.311408 15 H 15 1.4430 1.100 1.560026 0.238519 1.760637 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.24D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556800/Gau-23684.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000984 0.000093 -0.000098 Ang= -0.11 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7124043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1537 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1531. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1524 870. Error on total polarization charges = 0.00806 SCF Done: E(RB3LYP) = -5430.22139670 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000579662 -0.000410553 -0.000198308 2 6 -0.002093060 -0.000912821 0.001064746 3 6 0.000773277 0.000350434 -0.001236172 4 6 -0.000252143 -0.000152200 0.001349816 5 6 -0.000199002 0.000164115 -0.000764760 6 6 0.000000357 0.000053467 0.000072661 7 1 -0.000041046 -0.000027877 -0.000040556 8 1 0.000076495 0.000019976 -0.000010263 9 1 0.000036710 -0.000038103 -0.000149740 10 35 -0.000255803 0.000075846 0.000329808 11 7 0.002311111 0.001019732 -0.001052160 12 1 -0.000450376 -0.000032307 0.000133192 13 1 -0.000413008 -0.000550698 0.000364747 14 35 0.000128728 0.000179100 0.000207217 15 1 -0.000201903 0.000261888 -0.000070226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002311111 RMS 0.000674076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001551717 RMS 0.000300107 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.68D-04 DEPred=-1.36D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-02 DXNew= 5.0454D-01 2.1656D-01 Trust test= 1.23D+00 RLast= 7.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00751 0.01487 0.01745 0.01803 0.01941 Eigenvalues --- 0.02084 0.02145 0.02313 0.02393 0.02843 Eigenvalues --- 0.05001 0.06861 0.11182 0.14493 0.14996 Eigenvalues --- 0.15984 0.15999 0.16000 0.16074 0.17875 Eigenvalues --- 0.18362 0.22008 0.22873 0.23786 0.24976 Eigenvalues --- 0.26651 0.30609 0.33001 0.34030 0.35265 Eigenvalues --- 0.35436 0.35591 0.39316 0.40874 0.44801 Eigenvalues --- 0.45141 0.49212 0.54000 0.60393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-9.65748409D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83487 -0.83487 Iteration 1 RMS(Cart)= 0.01443882 RMS(Int)= 0.00015133 Iteration 2 RMS(Cart)= 0.00013465 RMS(Int)= 0.00007307 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85913 0.00008 0.00128 -0.00044 0.00083 2.85996 R2 2.80970 -0.00007 -0.00176 0.00099 -0.00077 2.80893 R3 3.76777 -0.00002 0.00554 -0.00384 0.00170 3.76947 R4 2.07025 -0.00010 -0.00220 0.00106 -0.00114 2.06911 R5 2.69857 0.00001 0.00350 -0.00231 0.00118 2.69975 R6 2.47475 -0.00155 -0.00696 0.00141 -0.00555 2.46921 R7 2.58529 -0.00049 -0.00581 0.00254 -0.00327 2.58201 R8 3.58663 0.00033 0.00459 -0.00073 0.00386 3.59049 R9 2.71956 0.00072 -0.00068 0.00279 0.00211 2.72168 R10 2.05053 -0.00004 -0.00174 0.00100 -0.00074 2.04978 R11 2.54646 -0.00008 -0.00269 0.00162 -0.00107 2.54539 R12 2.04785 0.00007 -0.00142 0.00122 -0.00020 2.04765 R13 2.04800 0.00004 -0.00153 0.00116 -0.00037 2.04764 R14 1.92176 0.00014 -0.00167 0.00154 -0.00014 1.92162 R15 1.91955 0.00014 -0.00086 0.00099 0.00014 1.91969 A1 2.03263 0.00019 0.00092 0.00036 0.00124 2.03387 A2 1.90850 -0.00035 0.00254 -0.00651 -0.00394 1.90456 A3 1.88950 0.00005 -0.00105 0.00344 0.00236 1.89187 A4 1.89405 -0.00005 -0.00404 -0.00019 -0.00424 1.88981 A5 1.91251 0.00006 0.00116 0.00274 0.00391 1.91643 A6 1.81413 0.00009 0.00045 0.00010 0.00056 1.81469 A7 2.07028 -0.00031 -0.00445 0.00188 -0.00263 2.06765 A8 2.07627 0.00048 0.00027 0.00241 0.00266 2.07892 A9 2.13560 -0.00016 0.00390 -0.00343 0.00045 2.13605 A10 2.09844 0.00045 0.00437 -0.00035 0.00399 2.10243 A11 2.07705 -0.00069 0.00121 -0.00455 -0.00334 2.07371 A12 2.10733 0.00024 -0.00542 0.00484 -0.00058 2.10675 A13 2.14443 -0.00025 -0.00214 -0.00001 -0.00217 2.14226 A14 2.07122 0.00027 0.00316 -0.00021 0.00295 2.07418 A15 2.06751 -0.00002 -0.00099 0.00021 -0.00078 2.06673 A16 2.10107 -0.00005 0.00132 -0.00093 0.00038 2.10144 A17 2.06744 -0.00001 -0.00194 0.00106 -0.00087 2.06656 A18 2.11465 0.00006 0.00060 -0.00009 0.00052 2.11516 A19 2.11594 -0.00002 0.00043 0.00012 0.00052 2.11646 A20 2.03229 -0.00003 -0.00004 -0.00041 -0.00045 2.03184 A21 2.13429 0.00005 -0.00061 0.00065 0.00004 2.13433 A22 2.10306 0.00023 0.00696 -0.00209 0.00452 2.10758 A23 2.11752 0.00045 0.00368 0.00191 0.00524 2.12277 A24 2.05839 -0.00064 -0.00734 0.00025 -0.00744 2.05096 D1 -0.09476 0.00003 0.00619 0.01410 0.02027 -0.07449 D2 3.09451 -0.00014 0.01328 -0.00552 0.00774 3.10225 D3 -2.24894 0.00025 0.00882 0.01947 0.02828 -2.22066 D4 0.94034 0.00008 0.01591 -0.00015 0.01575 0.95608 D5 2.06849 0.00029 0.00755 0.02085 0.02839 2.09688 D6 -1.02542 0.00013 0.01464 0.00123 0.01586 -1.00957 D7 0.07169 0.00009 -0.00102 -0.01017 -0.01122 0.06047 D8 -3.10832 0.00013 -0.00825 0.00041 -0.00786 -3.11618 D9 2.23332 -0.00028 -0.00026 -0.01877 -0.01905 2.21427 D10 -0.94669 -0.00024 -0.00749 -0.00819 -0.01569 -0.96238 D11 -2.07969 -0.00017 -0.00126 -0.01734 -0.01862 -2.09831 D12 1.02348 -0.00013 -0.00849 -0.00676 -0.01527 1.00822 D13 0.07087 -0.00012 -0.00581 -0.01168 -0.01749 0.05338 D14 -3.09947 -0.00014 -0.00032 -0.01422 -0.01451 -3.11398 D15 -3.12011 0.00007 -0.01325 0.00882 -0.00446 -3.12458 D16 -0.00727 0.00005 -0.00775 0.00627 -0.00149 -0.00875 D17 3.10378 0.00005 -0.00731 0.01095 0.00363 3.10741 D18 -0.13831 0.00054 0.02482 0.01184 0.03666 -0.10165 D19 0.01174 -0.00013 0.00026 -0.00959 -0.00933 0.00241 D20 3.05284 0.00036 0.03238 -0.00871 0.02370 3.07653 D21 -0.01920 0.00011 0.00043 0.00461 0.00507 -0.01413 D22 3.11656 0.00004 0.00419 0.00117 0.00538 3.12194 D23 -3.13154 0.00014 -0.00530 0.00736 0.00208 -3.12947 D24 0.00422 0.00007 -0.00154 0.00392 0.00239 0.00661 D25 -0.00708 -0.00001 0.00461 -0.00007 0.00456 -0.00252 D26 -3.13980 -0.00009 0.00707 -0.00504 0.00202 -3.13778 D27 3.14033 0.00006 0.00084 0.00337 0.00424 -3.13861 D28 0.00761 -0.00002 0.00330 -0.00160 0.00170 0.00931 D29 -0.02204 -0.00009 -0.00405 0.00323 -0.00083 -0.02287 D30 -3.12294 -0.00013 0.00360 -0.00794 -0.00438 -3.12731 D31 3.11043 -0.00001 -0.00658 0.00835 0.00178 3.11221 D32 0.00954 -0.00005 0.00107 -0.00282 -0.00177 0.00777 Item Value Threshold Converged? Maximum Force 0.001552 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.066432 0.001800 NO RMS Displacement 0.014450 0.001200 NO Predicted change in Energy=-4.864195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001575 0.011733 0.000571 2 6 0 -0.004749 0.004486 1.513976 3 6 0 1.249615 0.017867 2.197661 4 6 0 2.419651 0.099570 1.496782 5 6 0 2.463593 0.158500 0.058409 6 6 0 1.324575 0.131450 -0.660074 7 1 0 1.322631 0.161015 -1.743231 8 1 0 3.431138 0.218642 -0.425701 9 1 0 3.356207 0.126405 2.043328 10 35 0 1.258063 -0.037029 4.096852 11 7 0 -1.146304 -0.053789 2.147051 12 1 0 -1.176341 -0.089906 3.162843 13 1 0 -2.032546 -0.006529 1.652779 14 35 0 -1.160355 1.500091 -0.648217 15 1 0 -0.510607 -0.891924 -0.350368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513426 0.000000 3 C 2.528383 1.428648 0.000000 4 C 2.847577 2.426325 1.366342 0.000000 5 C 2.470210 2.869688 2.463721 1.440250 0.000000 6 C 1.486424 2.551415 2.860973 2.419138 1.346963 7 H 2.194687 3.520772 3.944167 3.421244 2.132535 8 H 3.465261 3.951396 3.417803 2.175597 1.083569 9 H 3.932011 3.404572 2.115025 1.084699 2.176625 10 Br 4.285859 2.875355 1.900003 2.851020 4.219071 11 N 2.433532 1.306647 2.397525 3.628003 4.175985 12 H 3.374962 2.024919 2.613131 3.967722 4.790442 13 H 2.618200 2.032572 3.327172 4.456193 4.773313 14 Br 1.994720 2.871818 4.012974 4.402150 3.928382 15 H 1.094928 2.129606 3.227778 3.602976 3.180622 6 7 8 9 10 6 C 0.000000 7 H 1.083563 0.000000 8 H 2.121353 2.486967 0.000000 9 H 3.381706 4.298216 2.471887 0.000000 10 Br 4.760373 5.843797 5.024053 2.940388 0.000000 11 N 3.744263 4.612600 5.257970 4.507310 3.095640 12 H 4.573649 5.511568 5.848223 4.673767 2.607968 13 H 4.079043 4.776837 5.850011 5.404523 4.099090 14 Br 2.836935 3.026120 4.772152 5.434221 5.543209 15 H 2.123936 2.531701 4.095898 4.660368 4.861770 11 12 13 14 15 11 N 0.000000 12 H 1.016877 0.000000 13 H 1.015856 1.737910 0.000000 14 Br 3.198166 4.129469 2.885343 0.000000 15 H 2.709923 3.664571 2.666987 2.496521 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279755 0.385655 0.725560 2 6 0 -0.040638 -0.317278 0.495544 3 6 0 -1.162606 0.461340 0.076051 4 6 0 -1.024507 1.797989 -0.171316 5 6 0 0.226067 2.494489 -0.012342 6 6 0 1.326351 1.834833 0.398196 7 1 0 2.279190 2.330782 0.540463 8 1 0 0.255159 3.556630 -0.224783 9 1 0 -1.889503 2.360229 -0.506335 10 35 0 -2.836183 -0.403406 -0.171671 11 7 0 -0.125804 -1.600921 0.724315 12 1 0 -1.008026 -2.092704 0.606538 13 1 0 0.690754 -2.153877 0.968110 14 35 0 2.703328 -0.538534 -0.322400 15 1 0 1.576446 0.231145 1.768138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6982169 0.3802515 0.3242914 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 944.5661311147 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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 1.279755 0.385655 0.725560 2 C 2 1.9255 1.100 -0.040638 -0.317278 0.495544 3 C 3 1.9255 1.100 -1.162606 0.461340 0.076051 4 C 4 1.9255 1.100 -1.024507 1.797989 -0.171316 5 C 5 1.9255 1.100 0.226067 2.494489 -0.012342 6 C 6 1.9255 1.100 1.326351 1.834833 0.398196 7 H 7 1.4430 1.100 2.279190 2.330782 0.540463 8 H 8 1.4430 1.100 0.255159 3.556630 -0.224783 9 H 9 1.4430 1.100 -1.889503 2.360229 -0.506335 10 Br 10 2.0945 1.100 -2.836183 -0.403406 -0.171671 11 N 11 1.8300 1.100 -0.125804 -1.600921 0.724315 12 H 12 1.4430 1.100 -1.008026 -2.092704 0.606538 13 H 13 1.4430 1.100 0.690754 -2.153877 0.968110 14 Br 14 2.0945 1.100 2.703328 -0.538534 -0.322400 15 H 15 1.4430 1.100 1.576446 0.231145 1.768138 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.21D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556800/Gau-23684.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000223 -0.000150 0.001077 Ang= 0.13 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7087107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1530. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1533 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1530. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1532 1385. Error on total polarization charges = 0.00804 SCF Done: E(RB3LYP) = -5430.22145614 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063893 -0.000736176 0.000043467 2 6 0.001190273 0.000519866 -0.000611549 3 6 -0.000352065 0.000093342 0.000786446 4 6 0.000139000 -0.000030901 -0.000357154 5 6 0.000304175 0.000164851 -0.000093462 6 6 -0.000125080 -0.000104598 0.000117515 7 1 -0.000057477 -0.000086982 -0.000172906 8 1 0.000126830 0.000051163 -0.000088873 9 1 0.000138522 -0.000026211 0.000120994 10 35 -0.000117814 -0.000004589 -0.000043530 11 7 -0.001058415 -0.000185018 0.000101353 12 1 0.000184966 0.000011994 0.000302755 13 1 -0.000119490 -0.000056783 -0.000087449 14 35 0.000050354 0.000252394 0.000230876 15 1 -0.000239886 0.000137647 -0.000248481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190273 RMS 0.000345386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001030540 RMS 0.000205321 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= -5.94D-05 DEPred=-4.86D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 8.32D-02 DXNew= 5.0454D-01 2.4954D-01 Trust test= 1.22D+00 RLast= 8.32D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00449 0.01500 0.01750 0.01900 0.01943 Eigenvalues --- 0.02081 0.02167 0.02341 0.02406 0.02838 Eigenvalues --- 0.04843 0.06849 0.11247 0.14467 0.15659 Eigenvalues --- 0.15989 0.16000 0.16004 0.16233 0.17983 Eigenvalues --- 0.18568 0.22138 0.22926 0.24717 0.25468 Eigenvalues --- 0.26579 0.30710 0.33011 0.34069 0.35304 Eigenvalues --- 0.35439 0.35734 0.39085 0.40849 0.44807 Eigenvalues --- 0.45091 0.50693 0.54920 0.70382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.01953632D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47559 -0.08876 -0.38683 Iteration 1 RMS(Cart)= 0.01166893 RMS(Int)= 0.00010166 Iteration 2 RMS(Cart)= 0.00007367 RMS(Int)= 0.00007321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85996 -0.00010 0.00099 -0.00072 0.00026 2.86022 R2 2.80893 0.00009 -0.00118 0.00086 -0.00032 2.80862 R3 3.76947 0.00008 0.00338 -0.00149 0.00189 3.77137 R4 2.06911 0.00008 -0.00156 0.00101 -0.00055 2.06856 R5 2.69975 0.00003 0.00218 -0.00117 0.00100 2.70075 R6 2.46921 0.00103 -0.00586 0.00416 -0.00170 2.46751 R7 2.58201 0.00061 -0.00425 0.00312 -0.00112 2.58089 R8 3.59049 -0.00004 0.00396 -0.00216 0.00180 3.59229 R9 2.72168 0.00031 0.00069 0.00042 0.00111 2.72279 R10 2.04978 0.00018 -0.00116 0.00101 -0.00015 2.04963 R11 2.54539 0.00034 -0.00175 0.00142 -0.00033 2.54507 R12 2.04765 0.00016 -0.00075 0.00077 0.00002 2.04767 R13 2.04764 0.00017 -0.00088 0.00087 -0.00002 2.04762 R14 1.92162 0.00030 -0.00084 0.00101 0.00017 1.92179 R15 1.91969 0.00014 -0.00033 0.00046 0.00013 1.91982 A1 2.03387 -0.00002 0.00102 -0.00074 0.00022 2.03409 A2 1.90456 -0.00037 -0.00069 -0.00305 -0.00372 1.90084 A3 1.89187 0.00021 0.00064 0.00234 0.00296 1.89482 A4 1.88981 0.00012 -0.00389 0.00086 -0.00303 1.88678 A5 1.91643 0.00002 0.00240 0.00057 0.00298 1.91941 A6 1.81469 0.00006 0.00047 0.00006 0.00054 1.81524 A7 2.06765 0.00030 -0.00331 0.00277 -0.00060 2.06705 A8 2.07892 -0.00022 0.00139 -0.00125 0.00016 2.07908 A9 2.13605 -0.00008 0.00202 -0.00155 0.00050 2.13655 A10 2.10243 -0.00026 0.00393 -0.00259 0.00129 2.10373 A11 2.07371 -0.00008 -0.00103 -0.00006 -0.00108 2.07263 A12 2.10675 0.00033 -0.00279 0.00264 -0.00014 2.10661 A13 2.14226 0.00005 -0.00203 0.00124 -0.00081 2.14145 A14 2.07418 -0.00006 0.00287 -0.00169 0.00118 2.07536 A15 2.06673 0.00001 -0.00083 0.00045 -0.00037 2.06637 A16 2.10144 -0.00014 0.00079 -0.00078 -0.00000 2.10144 A17 2.06656 0.00010 -0.00131 0.00100 -0.00030 2.06626 A18 2.11516 0.00004 0.00052 -0.00022 0.00031 2.11547 A19 2.11646 0.00007 0.00044 0.00025 0.00067 2.11712 A20 2.03184 -0.00011 -0.00023 -0.00041 -0.00063 2.03121 A21 2.13433 0.00004 -0.00026 0.00032 0.00007 2.13440 A22 2.10758 -0.00025 0.00537 -0.00373 0.00130 2.10888 A23 2.12277 0.00011 0.00420 -0.00123 0.00262 2.12539 A24 2.05096 0.00013 -0.00694 0.00419 -0.00309 2.04786 D1 -0.07449 -0.00005 0.01251 0.00207 0.01455 -0.05995 D2 3.10225 -0.00000 0.00983 0.00293 0.01275 3.11500 D3 -2.22066 0.00012 0.01754 0.00396 0.02147 -2.19919 D4 0.95608 0.00017 0.01486 0.00482 0.01968 0.97576 D5 2.09688 0.00014 0.01700 0.00423 0.02120 2.11808 D6 -1.00957 0.00019 0.01433 0.00509 0.01941 -0.99016 D7 0.06047 0.00006 -0.00581 -0.00461 -0.01045 0.05002 D8 -3.11618 0.00013 -0.00756 0.00055 -0.00704 -3.12322 D9 2.21427 -0.00036 -0.00918 -0.00851 -0.01770 2.19657 D10 -0.96238 -0.00030 -0.01093 -0.00335 -0.01429 -0.97667 D11 -2.09831 -0.00022 -0.00944 -0.00769 -0.01716 -2.11547 D12 1.00822 -0.00016 -0.01120 -0.00253 -0.01374 0.99448 D13 0.05338 -0.00001 -0.01101 0.00069 -0.01032 0.04307 D14 -3.11398 0.00002 -0.00705 0.00032 -0.00671 -3.12069 D15 -3.12458 -0.00006 -0.00826 -0.00019 -0.00847 -3.13304 D16 -0.00875 -0.00003 -0.00430 -0.00056 -0.00486 -0.01362 D17 3.10741 -0.00001 -0.00166 0.00148 -0.00019 3.10722 D18 -0.10165 0.00004 0.02893 -0.01223 0.01670 -0.08495 D19 0.00241 0.00003 -0.00432 0.00229 -0.00203 0.00038 D20 3.07653 0.00008 0.02627 -0.01143 0.01486 3.09139 D21 -0.01413 0.00004 0.00261 -0.00132 0.00132 -0.01282 D22 3.12194 0.00001 0.00450 -0.00114 0.00339 3.12533 D23 -3.12947 0.00002 -0.00147 -0.00089 -0.00235 -3.13181 D24 0.00661 -0.00001 0.00042 -0.00071 -0.00027 0.00634 D25 -0.00252 -0.00001 0.00431 -0.00107 0.00326 0.00074 D26 -3.13778 -0.00007 0.00424 -0.00170 0.00254 -3.13524 D27 -3.13861 0.00002 0.00241 -0.00124 0.00119 -3.13742 D28 0.00931 -0.00004 0.00234 -0.00187 0.00047 0.00978 D29 -0.02287 -0.00004 -0.00227 0.00409 0.00181 -0.02106 D30 -3.12731 -0.00010 -0.00041 -0.00136 -0.00180 -3.12911 D31 3.11221 0.00002 -0.00220 0.00475 0.00255 3.11476 D32 0.00777 -0.00004 -0.00035 -0.00070 -0.00106 0.00671 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.048027 0.001800 NO RMS Displacement 0.011671 0.001200 NO Predicted change in Energy=-1.720767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002418 0.014426 0.000241 2 6 0 -0.005599 0.004323 1.513766 3 6 0 1.249491 0.025154 2.197040 4 6 0 2.419464 0.104097 1.496899 5 6 0 2.463322 0.154393 0.057606 6 6 0 1.324290 0.125293 -0.660450 7 1 0 1.322097 0.150055 -1.743718 8 1 0 3.431039 0.210447 -0.426675 9 1 0 3.356229 0.133514 2.042799 10 35 0 1.256987 -0.022139 4.097395 11 7 0 -1.145971 -0.060968 2.146431 12 1 0 -1.177005 -0.099350 3.162198 13 1 0 -2.033748 -0.031944 1.653368 14 35 0 -1.141541 1.523340 -0.638885 15 1 0 -0.523642 -0.880061 -0.355352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513562 0.000000 3 C 2.528501 1.429178 0.000000 4 C 2.848428 2.427174 1.365748 0.000000 5 C 2.470376 2.870278 2.463182 1.440839 0.000000 6 C 1.486256 2.551558 2.860222 2.419506 1.346791 7 H 2.194112 3.520684 3.943405 3.421684 2.132412 8 H 3.465445 3.951997 3.417216 2.175944 1.083580 9 H 3.932777 3.405650 2.115154 1.084620 2.176858 10 Br 4.286503 2.875754 1.900958 2.851293 4.219752 11 N 2.433008 1.305748 2.397544 3.627874 4.175712 12 H 3.374992 2.024912 2.614367 3.968527 4.791123 13 H 2.619405 2.033272 3.328438 4.458037 4.775439 14 Br 1.995721 2.869091 4.000508 4.388232 3.918437 15 H 1.094636 2.131690 3.236992 3.614038 3.187880 6 7 8 9 10 6 C 0.000000 7 H 1.083554 0.000000 8 H 2.121390 2.487144 0.000000 9 H 3.381774 4.298334 2.471805 0.000000 10 Br 4.760604 5.844013 5.024720 2.941497 0.000000 11 N 3.743723 4.611849 5.257715 4.507590 3.095477 12 H 4.573792 5.511417 5.848936 4.675199 2.608615 13 H 4.081041 4.778599 5.852285 5.406560 4.099061 14 Br 2.834664 3.029204 4.762059 5.417839 5.529357 15 H 2.125717 2.528923 4.102901 4.672457 4.871717 11 12 13 14 15 11 N 0.000000 12 H 1.016965 0.000000 13 H 1.015924 1.736410 0.000000 14 Br 3.204378 4.133111 2.910217 0.000000 15 H 2.705019 3.661905 2.652297 2.497704 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282694 0.382576 0.735672 2 6 0 -0.040240 -0.317017 0.509206 3 6 0 -1.157144 0.462806 0.076828 4 6 0 -1.015808 1.797879 -0.173913 5 6 0 0.235289 2.492904 -0.007441 6 6 0 1.331923 1.831887 0.410048 7 1 0 2.285020 2.326115 0.556442 8 1 0 0.267078 3.554789 -0.220832 9 1 0 -1.877350 2.361304 -0.515526 10 35 0 -2.831631 -0.400449 -0.177187 11 7 0 -0.131638 -1.597067 0.750237 12 1 0 -1.015272 -2.087221 0.635534 13 1 0 0.677821 -2.150601 1.015716 14 35 0 2.693786 -0.541072 -0.331379 15 1 0 1.588471 0.222114 1.774411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6907086 0.3814942 0.3256601 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 944.9483394756 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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 1.282694 0.382576 0.735672 2 C 2 1.9255 1.100 -0.040240 -0.317017 0.509206 3 C 3 1.9255 1.100 -1.157144 0.462806 0.076828 4 C 4 1.9255 1.100 -1.015808 1.797879 -0.173913 5 C 5 1.9255 1.100 0.235289 2.492904 -0.007441 6 C 6 1.9255 1.100 1.331923 1.831887 0.410048 7 H 7 1.4430 1.100 2.285020 2.326115 0.556442 8 H 8 1.4430 1.100 0.267078 3.554789 -0.220832 9 H 9 1.4430 1.100 -1.877350 2.361304 -0.515526 10 Br 10 2.0945 1.100 -2.831631 -0.400449 -0.177187 11 N 11 1.8300 1.100 -0.131638 -1.597067 0.750237 12 H 12 1.4430 1.100 -1.015272 -2.087221 0.635534 13 H 13 1.4430 1.100 0.677821 -2.150601 1.015716 14 Br 14 2.0945 1.100 2.693786 -0.541072 -0.331379 15 H 15 1.4430 1.100 1.588471 0.222114 1.774411 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.21D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556800/Gau-23684.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000116 0.000858 Ang= -0.10 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7068675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 339. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1531 252. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 339. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1521 269. Error on total polarization charges = 0.00803 SCF Done: E(RB3LYP) = -5430.22147119 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203426 -0.000819475 0.000149190 2 6 0.002395879 0.000590011 -0.001152201 3 6 -0.000964467 0.000127989 0.001464749 4 6 0.000287149 -0.000030307 -0.001049691 5 6 0.000448924 0.000155555 0.000243601 6 6 -0.000203832 -0.000079010 0.000034125 7 1 -0.000032307 -0.000089017 -0.000184513 8 1 0.000109220 0.000058870 -0.000100397 9 1 0.000130507 -0.000017513 0.000207612 10 35 -0.000105834 -0.000000772 -0.000273999 11 7 -0.002117209 -0.000638899 0.000629549 12 1 0.000404713 0.000113739 0.000286529 13 1 0.000077986 0.000260168 -0.000245981 14 35 0.000001291 0.000199505 0.000226146 15 1 -0.000228593 0.000169155 -0.000234720 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395879 RMS 0.000647812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001764454 RMS 0.000306422 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= -1.51D-05 DEPred=-1.72D-05 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 5.0454D-01 1.9187D-01 Trust test= 8.75D-01 RLast= 6.40D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00355 0.01515 0.01746 0.01922 0.01941 Eigenvalues --- 0.02078 0.02173 0.02343 0.02664 0.02961 Eigenvalues --- 0.04715 0.06843 0.11276 0.14435 0.15967 Eigenvalues --- 0.15991 0.16001 0.16021 0.16414 0.17814 Eigenvalues --- 0.18806 0.22121 0.22952 0.24898 0.26313 Eigenvalues --- 0.26660 0.30816 0.33020 0.34021 0.35307 Eigenvalues --- 0.35442 0.35639 0.39162 0.41212 0.44780 Eigenvalues --- 0.45086 0.50682 0.54623 0.73554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.78584591D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.46702 -1.70811 -0.11008 0.35116 Iteration 1 RMS(Cart)= 0.01008334 RMS(Int)= 0.00009099 Iteration 2 RMS(Cart)= 0.00006836 RMS(Int)= 0.00005986 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86022 -0.00020 -0.00036 -0.00043 -0.00079 2.85943 R2 2.80862 0.00013 0.00046 -0.00032 0.00014 2.80876 R3 3.77137 0.00008 0.00003 0.00236 0.00239 3.77376 R4 2.06856 0.00005 0.00039 -0.00090 -0.00051 2.06805 R5 2.70075 -0.00030 -0.00029 -0.00028 -0.00056 2.70019 R6 2.46751 0.00176 0.00177 0.00065 0.00242 2.46992 R7 2.58089 0.00095 0.00159 -0.00018 0.00140 2.58229 R8 3.59229 -0.00028 -0.00022 -0.00101 -0.00122 3.59107 R9 2.72279 0.00007 0.00141 -0.00117 0.00024 2.72303 R10 2.04963 0.00022 0.00069 -0.00019 0.00050 2.05013 R11 2.54507 0.00045 0.00091 -0.00025 0.00066 2.54572 R12 2.04767 0.00015 0.00068 -0.00040 0.00028 2.04795 R13 2.04762 0.00018 0.00071 -0.00028 0.00042 2.04804 R14 1.92179 0.00027 0.00098 -0.00045 0.00053 1.92232 R15 1.91982 0.00005 0.00052 -0.00059 -0.00007 1.91975 A1 2.03409 -0.00008 -0.00037 -0.00045 -0.00084 2.03325 A2 1.90084 -0.00038 -0.00557 -0.00071 -0.00632 1.89452 A3 1.89482 0.00022 0.00421 0.00125 0.00547 1.90029 A4 1.88678 0.00017 -0.00173 -0.00110 -0.00285 1.88393 A5 1.91941 0.00006 0.00294 0.00167 0.00459 1.92400 A6 1.81524 0.00001 0.00047 -0.00075 -0.00026 1.81498 A7 2.06705 0.00054 0.00163 0.00081 0.00244 2.06949 A8 2.07908 -0.00036 -0.00052 -0.00148 -0.00201 2.07707 A9 2.13655 -0.00018 -0.00102 0.00069 -0.00033 2.13621 A10 2.10373 -0.00049 -0.00090 -0.00097 -0.00186 2.10186 A11 2.07263 0.00007 -0.00129 0.00169 0.00041 2.07304 A12 2.10661 0.00042 0.00222 -0.00071 0.00151 2.10812 A13 2.14145 0.00016 0.00024 0.00048 0.00073 2.14218 A14 2.07536 -0.00019 -0.00031 -0.00061 -0.00092 2.07444 A15 2.06637 0.00003 0.00007 0.00013 0.00019 2.06656 A16 2.10144 -0.00015 -0.00065 0.00025 -0.00040 2.10104 A17 2.06626 0.00012 0.00058 -0.00026 0.00031 2.06657 A18 2.11547 0.00003 0.00008 0.00001 0.00009 2.11556 A19 2.11712 0.00002 0.00068 -0.00017 0.00050 2.11763 A20 2.03121 -0.00005 -0.00081 0.00029 -0.00052 2.03068 A21 2.13440 0.00004 0.00035 -0.00019 0.00015 2.13455 A22 2.10888 -0.00037 -0.00211 -0.00030 -0.00213 2.10674 A23 2.12539 -0.00008 0.00104 -0.00136 -0.00004 2.12536 A24 2.04786 0.00044 0.00034 0.00121 0.00183 2.04969 D1 -0.05995 -0.00008 0.01385 -0.00099 0.01289 -0.04706 D2 3.11500 -0.00006 0.01126 -0.00159 0.00967 3.12467 D3 -2.19919 0.00006 0.02098 0.00137 0.02236 -2.17683 D4 0.97576 0.00007 0.01838 0.00077 0.01914 0.99490 D5 2.11808 0.00013 0.02108 0.00197 0.02309 2.14117 D6 -0.99016 0.00014 0.01849 0.00137 0.01987 -0.97029 D7 0.05002 0.00007 -0.01221 0.00074 -0.01142 0.03860 D8 -3.12322 0.00014 -0.00496 -0.00157 -0.00651 -3.12973 D9 2.19657 -0.00035 -0.02127 -0.00141 -0.02266 2.17391 D10 -0.97667 -0.00028 -0.01403 -0.00373 -0.01774 -0.99441 D11 -2.11547 -0.00021 -0.02015 -0.00202 -0.02215 -2.13762 D12 0.99448 -0.00015 -0.01290 -0.00434 -0.01724 0.97724 D13 0.04307 0.00001 -0.00848 0.00026 -0.00822 0.03485 D14 -3.12069 0.00003 -0.00621 0.00132 -0.00492 -3.12561 D15 -3.13304 -0.00001 -0.00578 0.00084 -0.00492 -3.13796 D16 -0.01362 0.00001 -0.00351 0.00190 -0.00162 -0.01523 D17 3.10722 0.00009 0.00192 0.00450 0.00643 3.11365 D18 -0.08495 -0.00019 0.00523 -0.00637 -0.00115 -0.08610 D19 0.00038 0.00009 -0.00084 0.00387 0.00303 0.00341 D20 3.09139 -0.00019 0.00246 -0.00700 -0.00455 3.08684 D21 -0.01282 0.00005 0.00053 0.00077 0.00126 -0.01155 D22 3.12533 0.00000 0.00191 0.00018 0.00207 3.12740 D23 -3.13181 0.00004 -0.00172 -0.00035 -0.00209 -3.13390 D24 0.00634 -0.00001 -0.00033 -0.00093 -0.00128 0.00506 D25 0.00074 -0.00003 0.00174 -0.00100 0.00072 0.00146 D26 -3.13524 -0.00009 0.00026 0.00041 0.00068 -3.13456 D27 -3.13742 0.00002 0.00038 -0.00042 -0.00008 -3.13750 D28 0.00978 -0.00004 -0.00111 0.00099 -0.00013 0.00965 D29 -0.02106 -0.00003 0.00455 0.00019 0.00476 -0.01630 D30 -3.12911 -0.00010 -0.00310 0.00263 -0.00044 -3.12955 D31 3.11476 0.00003 0.00608 -0.00127 0.00481 3.11957 D32 0.00671 -0.00004 -0.00157 0.00118 -0.00039 0.00632 Item Value Threshold Converged? Maximum Force 0.001764 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.037362 0.001800 NO RMS Displacement 0.010085 0.001200 NO Predicted change in Energy=-5.213962D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003148 0.012534 -0.000124 2 6 0 -0.004638 0.000444 1.512972 3 6 0 1.249057 0.029822 2.197868 4 6 0 2.419138 0.108982 1.496485 5 6 0 2.463316 0.152483 0.056853 6 6 0 1.323991 0.117271 -0.661115 7 1 0 1.321458 0.137211 -1.744706 8 1 0 3.431023 0.208506 -0.427779 9 1 0 3.355794 0.143100 2.042820 10 35 0 1.254776 -0.011778 4.097714 11 7 0 -1.146417 -0.070772 2.145103 12 1 0 -1.176302 -0.105043 3.161332 13 1 0 -2.033822 -0.043915 1.651323 14 35 0 -1.123743 1.543111 -0.624263 15 1 0 -0.537488 -0.871373 -0.361822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513145 0.000000 3 C 2.529720 1.428880 0.000000 4 C 2.848966 2.426261 1.366490 0.000000 5 C 2.471088 2.869529 2.464430 1.440966 0.000000 6 C 1.486330 2.550600 2.861302 2.419639 1.347138 7 H 2.194012 3.519901 3.944701 3.422136 2.133000 8 H 3.466241 3.951402 3.418614 2.176375 1.083727 9 H 3.933593 3.404936 2.115469 1.084883 2.177308 10 Br 4.286636 2.875268 1.900310 2.852493 4.220914 11 N 2.432284 1.307027 2.398166 3.628525 4.176218 12 H 3.374155 2.025096 2.613201 3.967960 4.790713 13 H 2.618034 2.034378 3.328880 4.458274 4.775474 14 Br 1.996986 2.863563 3.985555 4.371076 3.907014 15 H 1.094366 2.135145 3.248986 3.627125 3.198186 6 7 8 9 10 6 C 0.000000 7 H 1.083777 0.000000 8 H 2.121875 2.487900 0.000000 9 H 3.382330 4.299292 2.472609 0.000000 10 Br 4.761082 5.844700 5.026397 2.942933 0.000000 11 N 3.743412 4.611320 5.258391 4.508448 3.095464 12 H 4.572963 5.510599 5.848716 4.674669 2.606846 13 H 4.080228 4.777418 5.852428 5.407051 4.098870 14 Br 2.832981 3.034956 4.750334 5.398112 5.511089 15 H 2.128872 2.526913 4.113341 4.687121 4.882477 11 12 13 14 15 11 N 0.000000 12 H 1.017246 0.000000 13 H 1.015888 1.737586 0.000000 14 Br 3.205389 4.129153 2.919792 0.000000 15 H 2.701191 3.661689 2.641298 2.498461 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285862 0.380992 0.748042 2 6 0 -0.039373 -0.313856 0.523214 3 6 0 -1.151930 0.464070 0.077406 4 6 0 -1.005292 1.798375 -0.178374 5 6 0 0.245849 2.492057 -0.005649 6 6 0 1.338313 1.830302 0.422583 7 1 0 2.291695 2.323051 0.573697 8 1 0 0.281315 3.553153 -0.223092 9 1 0 -1.863732 2.361813 -0.528500 10 35 0 -2.825678 -0.397736 -0.181509 11 7 0 -0.135241 -1.592770 0.775224 12 1 0 -1.019849 -2.080759 0.656383 13 1 0 0.672071 -2.146499 1.046627 14 35 0 2.681166 -0.544736 -0.340124 15 1 0 1.602539 0.213530 1.782116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6819882 0.3832907 0.3273976 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 945.6098579573 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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 1.285862 0.380992 0.748042 2 C 2 1.9255 1.100 -0.039373 -0.313856 0.523214 3 C 3 1.9255 1.100 -1.151930 0.464070 0.077406 4 C 4 1.9255 1.100 -1.005292 1.798375 -0.178374 5 C 5 1.9255 1.100 0.245849 2.492057 -0.005649 6 C 6 1.9255 1.100 1.338313 1.830302 0.422583 7 H 7 1.4430 1.100 2.291695 2.323051 0.573697 8 H 8 1.4430 1.100 0.281315 3.553153 -0.223092 9 H 9 1.4430 1.100 -1.863732 2.361813 -0.528500 10 Br 10 2.0945 1.100 -2.825678 -0.397736 -0.181509 11 N 11 1.8300 1.100 -0.135241 -1.592770 0.775224 12 H 12 1.4430 1.100 -1.019849 -2.080759 0.656383 13 H 13 1.4430 1.100 0.672071 -2.146499 1.046627 14 Br 14 2.0945 1.100 2.681166 -0.544736 -0.340124 15 H 15 1.4430 1.100 1.602539 0.213530 1.782116 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.24D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556800/Gau-23684.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000236 -0.000208 0.000938 Ang= 0.11 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7068675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 659. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1535 1409. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 659. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1531 251. Error on total polarization charges = 0.00802 SCF Done: E(RB3LYP) = -5430.22150166 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098472 -0.000626312 0.000163574 2 6 0.000921173 0.000485967 -0.000399533 3 6 -0.000540379 -0.000050345 0.000622035 4 6 0.000138513 0.000019982 -0.000548410 5 6 0.000142538 0.000020538 0.000244885 6 6 -0.000183731 0.000025112 -0.000109267 7 1 0.000025774 -0.000072161 -0.000030059 8 1 0.000014675 0.000014411 -0.000028664 9 1 0.000019890 0.000002783 0.000074171 10 35 -0.000026884 0.000031509 -0.000173659 11 7 -0.000744169 -0.000513297 0.000394902 12 1 0.000162954 0.000115368 0.000019856 13 1 0.000063670 0.000145734 -0.000120934 14 35 -0.000007043 0.000239403 -0.000029091 15 1 -0.000085452 0.000161307 -0.000079807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921173 RMS 0.000298105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606795 RMS 0.000122407 Search for a local minimum. Step number 5 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 5 DE= -3.05D-05 DEPred=-5.21D-06 R= 5.84D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 5.0454D-01 1.9526D-01 Trust test= 5.84D+00 RLast= 6.51D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00198 0.01530 0.01742 0.01938 0.01981 Eigenvalues --- 0.02089 0.02191 0.02323 0.02596 0.02829 Eigenvalues --- 0.04151 0.06846 0.11308 0.14436 0.15248 Eigenvalues --- 0.15994 0.16000 0.16008 0.16122 0.18134 Eigenvalues --- 0.18649 0.22122 0.22900 0.23869 0.25316 Eigenvalues --- 0.26874 0.30556 0.33047 0.34100 0.35276 Eigenvalues --- 0.35438 0.35682 0.40043 0.41267 0.44850 Eigenvalues --- 0.45504 0.49038 0.54114 0.61362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.08813154D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80904 0.32988 -1.48508 0.19074 0.15542 Iteration 1 RMS(Cart)= 0.01497227 RMS(Int)= 0.00014090 Iteration 2 RMS(Cart)= 0.00013600 RMS(Int)= 0.00004233 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85943 -0.00002 -0.00087 0.00034 -0.00054 2.85889 R2 2.80876 -0.00004 0.00034 -0.00068 -0.00034 2.80842 R3 3.77376 0.00020 0.00247 0.00215 0.00461 3.77837 R4 2.06805 -0.00006 -0.00024 -0.00091 -0.00114 2.06691 R5 2.70019 -0.00027 -0.00037 -0.00070 -0.00107 2.69912 R6 2.46992 0.00061 0.00323 -0.00149 0.00174 2.47166 R7 2.58229 0.00038 0.00207 -0.00101 0.00107 2.58336 R8 3.59107 -0.00018 -0.00113 -0.00037 -0.00150 3.58957 R9 2.72303 -0.00011 0.00086 -0.00097 -0.00010 2.72293 R10 2.05013 0.00005 0.00081 -0.00053 0.00029 2.05042 R11 2.54572 0.00014 0.00103 -0.00059 0.00044 2.54616 R12 2.04795 0.00003 0.00058 -0.00048 0.00010 2.04805 R13 2.04804 0.00003 0.00073 -0.00053 0.00020 2.04824 R14 1.92232 0.00001 0.00098 -0.00078 0.00020 1.92252 R15 1.91975 0.00000 0.00020 -0.00039 -0.00019 1.91956 A1 2.03325 0.00002 -0.00104 0.00060 -0.00054 2.03270 A2 1.89452 -0.00005 -0.00846 0.00171 -0.00680 1.88772 A3 1.90029 0.00008 0.00717 -0.00069 0.00647 1.90677 A4 1.88393 -0.00009 -0.00354 -0.00172 -0.00530 1.87863 A5 1.92400 0.00002 0.00554 0.00036 0.00585 1.92985 A6 1.81498 0.00002 0.00013 -0.00034 -0.00017 1.81481 A7 2.06949 0.00018 0.00303 -0.00083 0.00218 2.07167 A8 2.07707 -0.00004 -0.00242 0.00103 -0.00136 2.07571 A9 2.13621 -0.00015 -0.00059 -0.00020 -0.00077 2.13545 A10 2.10186 -0.00021 -0.00223 0.00051 -0.00174 2.10012 A11 2.07304 0.00007 0.00003 0.00038 0.00042 2.07347 A12 2.10812 0.00014 0.00227 -0.00092 0.00137 2.10949 A13 2.14218 0.00010 0.00082 -0.00011 0.00070 2.14288 A14 2.07444 -0.00010 -0.00101 0.00020 -0.00080 2.07364 A15 2.06656 0.00000 0.00019 -0.00009 0.00011 2.06667 A16 2.10104 -0.00002 -0.00070 0.00057 -0.00015 2.10090 A17 2.06657 0.00004 0.00057 -0.00042 0.00016 2.06673 A18 2.11556 -0.00001 0.00013 -0.00015 -0.00001 2.11555 A19 2.11763 -0.00006 0.00091 -0.00075 0.00013 2.11775 A20 2.03068 0.00005 -0.00098 0.00094 -0.00004 2.03064 A21 2.13455 0.00002 0.00030 -0.00024 0.00005 2.13460 A22 2.10674 -0.00013 -0.00311 0.00122 -0.00172 2.10503 A23 2.12536 -0.00008 0.00046 -0.00069 -0.00007 2.12529 A24 2.04969 0.00020 0.00190 -0.00076 0.00131 2.05100 D1 -0.04706 -0.00004 0.01883 0.00015 0.01901 -0.02805 D2 3.12467 0.00001 0.01720 0.00006 0.01727 -3.14124 D3 -2.17683 0.00010 0.03111 0.00064 0.03174 -2.14509 D4 0.99490 0.00015 0.02948 0.00054 0.03000 1.02490 D5 2.14117 0.00007 0.03159 0.00052 0.03216 2.17333 D6 -0.97029 0.00011 0.02997 0.00043 0.03042 -0.93987 D7 0.03860 0.00002 -0.01708 0.00087 -0.01616 0.02243 D8 -3.12973 0.00004 -0.00902 -0.00104 -0.01004 -3.13977 D9 2.17391 -0.00010 -0.03185 0.00218 -0.02964 2.14428 D10 -0.99441 -0.00008 -0.02380 0.00027 -0.02351 -1.01793 D11 -2.13762 -0.00011 -0.03078 0.00103 -0.02973 -2.16735 D12 0.97724 -0.00009 -0.02273 -0.00088 -0.02361 0.95363 D13 0.03485 0.00003 -0.01127 -0.00036 -0.01163 0.02321 D14 -3.12561 0.00001 -0.00654 -0.00188 -0.00846 -3.13407 D15 -3.13796 -0.00002 -0.00961 -0.00024 -0.00984 3.13538 D16 -0.01523 -0.00004 -0.00489 -0.00176 -0.00666 -0.02189 D17 3.11365 0.00006 0.00509 0.00334 0.00844 3.12209 D18 -0.08610 -0.00012 0.00079 -0.00148 -0.00069 -0.08679 D19 0.00341 0.00010 0.00332 0.00325 0.00658 0.00998 D20 3.08684 -0.00008 -0.00099 -0.00156 -0.00255 3.08429 D21 -0.01155 -0.00001 0.00069 -0.00044 0.00022 -0.01133 D22 3.12740 -0.00002 0.00289 -0.00067 0.00220 3.12960 D23 -3.13390 0.00002 -0.00410 0.00110 -0.00301 -3.13691 D24 0.00506 0.00000 -0.00189 0.00087 -0.00104 0.00402 D25 0.00146 -0.00000 0.00186 0.00148 0.00331 0.00478 D26 -3.13456 -0.00003 0.00142 0.00093 0.00236 -3.13220 D27 -3.13750 0.00001 -0.00033 0.00171 0.00135 -3.13616 D28 0.00965 -0.00001 -0.00077 0.00117 0.00039 0.01005 D29 -0.01630 -0.00001 0.00695 -0.00165 0.00532 -0.01098 D30 -3.12955 -0.00003 -0.00156 0.00036 -0.00117 -3.13072 D31 3.11957 0.00002 0.00740 -0.00110 0.00630 3.12587 D32 0.00632 -0.00000 -0.00111 0.00091 -0.00019 0.00613 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.056487 0.001800 NO RMS Displacement 0.014978 0.001200 NO Predicted change in Energy=-1.876378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004228 0.011960 -0.000564 2 6 0 -0.004106 -0.003603 1.512217 3 6 0 1.247910 0.036928 2.198431 4 6 0 2.417926 0.116043 1.495838 5 6 0 2.462557 0.148666 0.055985 6 6 0 1.323226 0.106570 -0.662044 7 1 0 1.320791 0.119338 -1.745851 8 1 0 3.430295 0.203120 -0.428886 9 1 0 3.354349 0.156756 2.042422 10 35 0 1.251974 0.005000 4.097678 11 7 0 -1.146274 -0.086053 2.144186 12 1 0 -1.174900 -0.115537 3.160707 13 1 0 -2.033590 -0.064941 1.650174 14 35 0 -1.096202 1.573003 -0.607562 15 1 0 -0.556732 -0.856670 -0.370071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512861 0.000000 3 C 2.530623 1.428312 0.000000 4 C 2.849015 2.425042 1.367054 0.000000 5 C 2.471217 2.868488 2.465345 1.440913 0.000000 6 C 1.486150 2.549777 2.862314 2.419692 1.347372 7 H 2.193908 3.519300 3.945816 3.422318 2.133331 8 H 3.466403 3.950408 3.419535 2.176472 1.083781 9 H 3.933802 3.403829 2.115605 1.085034 2.177450 10 Br 4.286453 2.874442 1.899519 2.853305 4.221543 11 N 2.431836 1.307948 2.397953 3.628322 4.176042 12 H 3.373479 2.025045 2.611365 3.966589 4.789592 13 H 2.617090 2.035091 3.328543 4.457866 4.775186 14 Br 1.999426 2.858640 3.965851 4.346966 3.890217 15 H 1.093761 2.139188 3.263809 3.643676 3.210658 6 7 8 9 10 6 C 0.000000 7 H 1.083884 0.000000 8 H 2.122127 2.488257 0.000000 9 H 3.382619 4.299740 2.472909 0.000000 10 Br 4.761339 5.845052 5.027336 2.943991 0.000000 11 N 3.743055 4.610963 5.258260 4.508316 3.094513 12 H 4.572023 5.509805 5.847610 4.673200 2.604259 13 H 4.079704 4.776904 5.852211 5.406744 4.097572 14 Br 2.829669 3.041496 4.732618 5.369876 5.487426 15 H 2.132445 2.523976 4.125893 4.705710 4.896394 11 12 13 14 15 11 N 0.000000 12 H 1.017351 0.000000 13 H 1.015787 1.738280 0.000000 14 Br 3.213579 4.130037 2.942606 0.000000 15 H 2.694976 3.660301 2.624754 2.500148 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289805 0.376801 0.764778 2 6 0 -0.039210 -0.311158 0.543013 3 6 0 -1.144508 0.465415 0.078977 4 6 0 -0.989910 1.798027 -0.183855 5 6 0 0.261152 2.489181 -0.001146 6 6 0 1.347613 1.826041 0.440736 7 1 0 2.301138 2.316606 0.598668 8 1 0 0.301936 3.549205 -0.223108 9 1 0 -1.843172 2.361985 -0.546061 10 35 0 -2.817782 -0.392911 -0.188612 11 7 0 -0.144236 -1.586621 0.812999 12 1 0 -1.030289 -2.071025 0.689434 13 1 0 0.658433 -2.141363 1.095499 14 35 0 2.664957 -0.549205 -0.352887 15 1 0 1.620836 0.199151 1.791994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6708980 0.3855178 0.3297587 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 946.4348764449 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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 1.289805 0.376801 0.764778 2 C 2 1.9255 1.100 -0.039210 -0.311158 0.543013 3 C 3 1.9255 1.100 -1.144508 0.465415 0.078977 4 C 4 1.9255 1.100 -0.989910 1.798027 -0.183855 5 C 5 1.9255 1.100 0.261152 2.489181 -0.001146 6 C 6 1.9255 1.100 1.347613 1.826041 0.440736 7 H 7 1.4430 1.100 2.301138 2.316606 0.598668 8 H 8 1.4430 1.100 0.301936 3.549205 -0.223108 9 H 9 1.4430 1.100 -1.843172 2.361985 -0.546061 10 Br 10 2.0945 1.100 -2.817782 -0.392911 -0.188612 11 N 11 1.8300 1.100 -0.144236 -1.586621 0.812999 12 H 12 1.4430 1.100 -1.030289 -2.071025 0.689434 13 H 13 1.4430 1.100 0.658433 -2.141363 1.095499 14 Br 14 2.0945 1.100 2.664957 -0.549205 -0.352887 15 H 15 1.4430 1.100 1.620836 0.199151 1.791994 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.27D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556800/Gau-23684.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000120 -0.000209 0.001420 Ang= 0.17 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7059468. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1523. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1530 250. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 1.03D-15 for 1530 250. Error on total polarization charges = 0.00801 SCF Done: E(RB3LYP) = -5430.22151626 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219453 -0.000245987 0.000184915 2 6 -0.000194295 0.000222022 0.000035990 3 6 -0.000023380 -0.000045837 -0.000074131 4 6 0.000060675 0.000020821 -0.000087478 5 6 -0.000005683 -0.000053976 0.000204271 6 6 -0.000144087 0.000070416 -0.000161494 7 1 0.000048629 -0.000028868 0.000059990 8 1 -0.000016321 -0.000034959 0.000009507 9 1 -0.000028028 0.000016384 -0.000013406 10 35 0.000047794 0.000039187 0.000010267 11 7 0.000129474 -0.000237010 -0.000007784 12 1 -0.000031478 0.000089496 -0.000068560 13 1 -0.000037072 0.000020964 -0.000011200 14 35 0.000006325 0.000113173 -0.000095617 15 1 -0.000032004 0.000054174 0.000014730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245987 RMS 0.000102840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163390 RMS 0.000051394 Search for a local minimum. Step number 6 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 5 6 DE= -1.46D-05 DEPred=-1.88D-05 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 9.24D-02 DXNew= 5.0454D-01 2.7714D-01 Trust test= 7.78D-01 RLast= 9.24D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.01534 0.01765 0.01926 0.01952 Eigenvalues --- 0.02091 0.02180 0.02306 0.02468 0.02777 Eigenvalues --- 0.04106 0.06885 0.11376 0.14387 0.15220 Eigenvalues --- 0.15995 0.16001 0.16016 0.16126 0.18200 Eigenvalues --- 0.18361 0.22187 0.22764 0.24138 0.25292 Eigenvalues --- 0.27047 0.30549 0.33058 0.34134 0.35289 Eigenvalues --- 0.35443 0.35755 0.39790 0.41208 0.44871 Eigenvalues --- 0.45272 0.49850 0.54505 0.63134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-8.00094902D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66551 -0.96027 0.63881 -0.41822 0.06929 RFO-DIIS coefs: 0.00488 Iteration 1 RMS(Cart)= 0.01000493 RMS(Int)= 0.00005323 Iteration 2 RMS(Cart)= 0.00005354 RMS(Int)= 0.00001287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85889 -0.00005 -0.00011 -0.00046 -0.00058 2.85832 R2 2.80842 -0.00008 -0.00031 -0.00012 -0.00043 2.80798 R3 3.77837 0.00012 0.00286 0.00002 0.00288 3.78124 R4 2.06691 -0.00004 -0.00070 0.00002 -0.00069 2.06622 R5 2.69912 0.00004 -0.00031 0.00031 -0.00000 2.69912 R6 2.47166 -0.00009 0.00031 -0.00020 0.00011 2.47178 R7 2.58336 -0.00001 0.00019 -0.00006 0.00013 2.58348 R8 3.58957 0.00001 -0.00033 0.00029 -0.00003 3.58954 R9 2.72293 -0.00016 0.00009 -0.00041 -0.00031 2.72263 R10 2.05042 -0.00003 0.00006 -0.00010 -0.00004 2.05038 R11 2.54616 0.00001 0.00008 0.00007 0.00016 2.54632 R12 2.04805 -0.00002 0.00002 -0.00004 -0.00002 2.04803 R13 2.04824 -0.00006 0.00004 -0.00018 -0.00014 2.04810 R14 1.92252 -0.00007 0.00005 -0.00009 -0.00004 1.92248 R15 1.91956 0.00003 -0.00007 0.00011 0.00004 1.91960 A1 2.03270 0.00009 -0.00014 0.00048 0.00027 2.03298 A2 1.88772 0.00005 -0.00366 0.00012 -0.00356 1.88416 A3 1.90677 -0.00003 0.00355 -0.00038 0.00316 1.90992 A4 1.87863 -0.00013 -0.00339 -0.00025 -0.00365 1.87498 A5 1.92985 -0.00000 0.00327 0.00028 0.00354 1.93339 A6 1.81481 0.00002 0.00011 -0.00033 -0.00020 1.81461 A7 2.07167 -0.00009 0.00074 -0.00050 0.00021 2.07188 A8 2.07571 0.00000 -0.00046 -0.00024 -0.00067 2.07503 A9 2.13545 0.00009 -0.00030 0.00074 0.00046 2.13591 A10 2.10012 0.00002 -0.00049 0.00029 -0.00022 2.09990 A11 2.07347 0.00009 0.00003 0.00033 0.00037 2.07383 A12 2.10949 -0.00012 0.00049 -0.00061 -0.00011 2.10938 A13 2.14288 0.00000 0.00015 -0.00011 0.00002 2.14291 A14 2.07364 0.00000 -0.00009 0.00013 0.00004 2.07367 A15 2.06667 -0.00001 -0.00005 -0.00002 -0.00006 2.06660 A16 2.10090 0.00004 -0.00002 0.00011 0.00008 2.10098 A17 2.06673 -0.00001 -0.00001 -0.00002 -0.00003 2.06670 A18 2.11555 -0.00003 0.00003 -0.00009 -0.00005 2.11550 A19 2.11775 -0.00006 0.00012 -0.00026 -0.00016 2.11759 A20 2.03064 0.00007 -0.00006 0.00039 0.00033 2.03097 A21 2.13460 -0.00001 0.00001 -0.00014 -0.00012 2.13447 A22 2.10503 0.00002 -0.00044 0.00017 -0.00025 2.10478 A23 2.12529 0.00000 0.00046 0.00009 0.00058 2.12587 A24 2.05100 -0.00002 -0.00014 -0.00041 -0.00052 2.05048 D1 -0.02805 -0.00001 0.01232 0.00038 0.01271 -0.01534 D2 -3.14124 0.00003 0.01238 0.00023 0.01261 -3.12863 D3 -2.14509 0.00006 0.01977 0.00030 0.02007 -2.12502 D4 1.02490 0.00010 0.01983 0.00015 0.01997 1.04487 D5 2.17333 0.00003 0.01974 0.00081 0.02056 2.19389 D6 -0.93987 0.00007 0.01980 0.00066 0.02047 -0.91939 D7 0.02243 0.00001 -0.01015 0.00123 -0.00892 0.01351 D8 -3.13977 -0.00000 -0.00655 0.00041 -0.00614 3.13727 D9 2.14428 0.00004 -0.01772 0.00151 -0.01621 2.12807 D10 -1.01793 0.00002 -0.01413 0.00069 -0.01343 -1.03136 D11 -2.16735 -0.00002 -0.01777 0.00112 -0.01665 -2.18400 D12 0.95363 -0.00003 -0.01418 0.00031 -0.01388 0.93976 D13 0.02321 0.00001 -0.00754 -0.00137 -0.00891 0.01430 D14 -3.13407 -0.00000 -0.00541 -0.00068 -0.00609 -3.14016 D15 3.13538 -0.00003 -0.00760 -0.00123 -0.00883 3.12655 D16 -0.02189 -0.00004 -0.00547 -0.00054 -0.00602 -0.02791 D17 3.12209 0.00003 0.00343 0.00201 0.00544 3.12753 D18 -0.08679 -0.00003 0.00276 -0.00057 0.00219 -0.08460 D19 0.00998 0.00008 0.00347 0.00188 0.00535 0.01534 D20 3.08429 0.00001 0.00281 -0.00070 0.00210 3.08639 D21 -0.01133 -0.00001 -0.00015 0.00083 0.00068 -0.01066 D22 3.12960 -0.00001 0.00160 0.00048 0.00207 3.13167 D23 -3.13691 -0.00001 -0.00232 0.00012 -0.00220 -3.13912 D24 0.00402 0.00000 -0.00057 -0.00023 -0.00080 0.00322 D25 0.00478 0.00002 0.00275 0.00082 0.00357 0.00835 D26 -3.13220 0.00001 0.00205 0.00022 0.00228 -3.12992 D27 -3.13616 0.00001 0.00101 0.00117 0.00218 -3.13398 D28 0.01005 0.00001 0.00031 0.00057 0.00089 0.01093 D29 -0.01098 -0.00001 0.00285 -0.00183 0.00102 -0.00996 D30 -3.13072 -0.00000 -0.00096 -0.00097 -0.00193 -3.13265 D31 3.12587 -0.00001 0.00356 -0.00122 0.00235 3.12822 D32 0.00613 0.00000 -0.00025 -0.00035 -0.00060 0.00553 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.036702 0.001800 NO RMS Displacement 0.010007 0.001200 NO Predicted change in Energy=-3.968038D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004854 0.013006 -0.000391 2 6 0 -0.004365 -0.005148 1.512056 3 6 0 1.247321 0.042651 2.198400 4 6 0 2.417268 0.120385 1.495407 5 6 0 2.461949 0.145162 0.055562 6 6 0 1.322554 0.100827 -0.662385 7 1 0 1.320292 0.109518 -1.746158 8 1 0 3.429715 0.196832 -0.429528 9 1 0 3.353646 0.164780 2.041740 10 35 0 1.251747 0.017634 4.097733 11 7 0 -1.146325 -0.096314 2.143324 12 1 0 -1.175321 -0.123009 3.159892 13 1 0 -2.033762 -0.082174 1.649236 14 35 0 -1.078238 1.592425 -0.597948 15 1 0 -0.568631 -0.845995 -0.374279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512556 0.000000 3 C 2.530515 1.428311 0.000000 4 C 2.848792 2.424942 1.367120 0.000000 5 C 2.470974 2.868217 2.465276 1.440751 0.000000 6 C 1.485920 2.549536 2.862365 2.419679 1.347455 7 H 2.193861 3.519065 3.945799 3.422165 2.133271 8 H 3.466153 3.950120 3.419448 2.176297 1.083768 9 H 3.933555 3.403774 2.115670 1.085013 2.177248 10 Br 4.286453 2.874728 1.899502 2.853261 4.221374 11 N 2.431136 1.308008 2.398309 3.628492 4.175728 12 H 3.372815 2.024943 2.611725 3.966919 4.789417 13 H 2.616639 2.035486 3.329065 4.458292 4.775238 14 Br 2.000948 2.856144 3.953427 4.332158 3.880021 15 H 1.093398 2.140953 3.272010 3.653109 3.217386 6 7 8 9 10 6 C 0.000000 7 H 1.083810 0.000000 8 H 2.122161 2.488133 0.000000 9 H 3.382560 4.299506 2.472646 0.000000 10 Br 4.761371 5.845014 5.027101 2.943932 0.000000 11 N 3.742490 4.610275 5.257913 4.508683 3.095714 12 H 4.571573 5.509217 5.847443 4.673824 2.605760 13 H 4.079453 4.776518 5.852238 5.407329 4.098740 14 Br 2.827157 3.044724 4.722043 5.352356 5.473409 15 H 2.134492 2.522516 4.132471 4.716255 4.904948 11 12 13 14 15 11 N 0.000000 12 H 1.017331 0.000000 13 H 1.015809 1.738007 0.000000 14 Br 3.220411 4.132009 2.960936 0.000000 15 H 2.689624 3.658025 2.612402 2.501124 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292166 0.373627 0.774460 2 6 0 -0.038934 -0.310562 0.555636 3 6 0 -1.139451 0.465790 0.080019 4 6 0 -0.980676 1.797295 -0.186255 5 6 0 0.270007 2.486958 0.003271 6 6 0 1.353292 1.822746 0.451545 7 1 0 2.306801 2.312043 0.612957 8 1 0 0.313585 3.546585 -0.219990 9 1 0 -1.830608 2.361725 -0.555427 10 35 0 -2.813167 -0.389716 -0.193648 11 7 0 -0.149644 -1.582768 0.838688 12 1 0 -1.036036 -2.065960 0.712993 13 1 0 0.649366 -2.137607 1.131270 14 35 0 2.655282 -0.551485 -0.361265 15 1 0 1.631963 0.189532 1.797283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6640465 0.3867811 0.3312040 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 946.8740608199 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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 1.292166 0.373627 0.774460 2 C 2 1.9255 1.100 -0.038934 -0.310562 0.555636 3 C 3 1.9255 1.100 -1.139451 0.465790 0.080019 4 C 4 1.9255 1.100 -0.980676 1.797295 -0.186255 5 C 5 1.9255 1.100 0.270007 2.486958 0.003271 6 C 6 1.9255 1.100 1.353292 1.822746 0.451545 7 H 7 1.4430 1.100 2.306801 2.312043 0.612957 8 H 8 1.4430 1.100 0.313585 3.546585 -0.219990 9 H 9 1.4430 1.100 -1.830608 2.361725 -0.555427 10 Br 10 2.0945 1.100 -2.813167 -0.389716 -0.193648 11 N 11 1.8300 1.100 -0.149644 -1.582768 0.838688 12 H 12 1.4430 1.100 -1.036036 -2.065960 0.712993 13 H 13 1.4430 1.100 0.649366 -2.137607 1.131270 14 Br 14 2.0945 1.100 2.655282 -0.551485 -0.361265 15 H 15 1.4430 1.100 1.631963 0.189532 1.797283 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.28D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556800/Gau-23684.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000016 -0.000130 0.000854 Ang= -0.10 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7059468. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 316. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 880 103. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 316. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-15 for 483 417. Error on total polarization charges = 0.00800 SCF Done: E(RB3LYP) = -5430.22151953 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123132 -0.000022390 0.000073485 2 6 -0.000115352 0.000069069 0.000044346 3 6 -0.000029119 -0.000006251 -0.000074899 4 6 0.000008438 -0.000003627 -0.000014842 5 6 -0.000001269 -0.000016490 0.000095138 6 6 -0.000061279 -0.000032540 -0.000076633 7 1 0.000029318 -0.000014656 0.000022719 8 1 -0.000008586 -0.000026906 0.000004199 9 1 -0.000022621 0.000011368 0.000005915 10 35 -0.000015060 0.000029275 -0.000010858 11 7 0.000136418 -0.000080573 0.000022421 12 1 -0.000028828 0.000058042 -0.000018557 13 1 -0.000023134 -0.000029225 0.000024328 14 35 0.000003565 0.000077304 -0.000087263 15 1 0.000004376 -0.000012401 -0.000009500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136418 RMS 0.000051251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158783 RMS 0.000039004 Search for a local minimum. Step number 7 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 5 6 7 DE= -3.27D-06 DEPred=-3.97D-06 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 5.83D-02 DXNew= 5.0454D-01 1.7484D-01 Trust test= 8.25D-01 RLast= 5.83D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.01516 0.01751 0.01937 0.01969 Eigenvalues --- 0.02092 0.02173 0.02335 0.02479 0.02725 Eigenvalues --- 0.04295 0.06897 0.11455 0.14311 0.15357 Eigenvalues --- 0.15991 0.16006 0.16014 0.16155 0.17994 Eigenvalues --- 0.18377 0.22172 0.22859 0.24205 0.25372 Eigenvalues --- 0.28320 0.30755 0.33057 0.34155 0.35289 Eigenvalues --- 0.35444 0.35717 0.39277 0.42001 0.44902 Eigenvalues --- 0.45196 0.49805 0.54355 0.63398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-9.19132525D-06. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.63501 -0.36219 -0.47297 0.44573 -0.26127 RFO-DIIS coefs: 0.01569 0.00000 Iteration 1 RMS(Cart)= 0.01105550 RMS(Int)= 0.00006239 Iteration 2 RMS(Cart)= 0.00006337 RMS(Int)= 0.00001762 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85832 0.00005 -0.00031 0.00010 -0.00022 2.85810 R2 2.80798 -0.00003 -0.00046 0.00007 -0.00039 2.80759 R3 3.78124 0.00009 0.00304 0.00018 0.00322 3.78447 R4 2.06622 0.00001 -0.00076 0.00014 -0.00062 2.06560 R5 2.69912 -0.00006 0.00005 -0.00028 -0.00024 2.69888 R6 2.47178 -0.00006 -0.00027 0.00024 -0.00002 2.47175 R7 2.58348 -0.00004 -0.00013 0.00003 -0.00010 2.58339 R8 3.58954 -0.00001 0.00020 -0.00025 -0.00005 3.58949 R9 2.72263 -0.00007 -0.00003 -0.00014 -0.00016 2.72247 R10 2.05038 -0.00002 -0.00007 0.00001 -0.00006 2.05032 R11 2.54632 0.00000 0.00003 0.00009 0.00012 2.54644 R12 2.04803 -0.00001 -0.00003 -0.00000 -0.00004 2.04799 R13 2.04810 -0.00002 -0.00012 0.00002 -0.00010 2.04801 R14 1.92248 -0.00001 -0.00003 0.00007 0.00004 1.92252 R15 1.91960 0.00000 0.00002 -0.00005 -0.00003 1.91957 A1 2.03298 0.00003 0.00023 -0.00007 0.00006 2.03303 A2 1.88416 0.00007 -0.00370 0.00049 -0.00321 1.88095 A3 1.90992 -0.00000 0.00337 -0.00014 0.00322 1.91314 A4 1.87498 -0.00008 -0.00387 0.00020 -0.00368 1.87130 A5 1.93339 -0.00003 0.00360 -0.00050 0.00309 1.93648 A6 1.81461 0.00002 0.00000 0.00009 0.00011 1.81472 A7 2.07188 -0.00006 0.00013 0.00002 0.00010 2.07198 A8 2.07503 0.00016 -0.00040 0.00060 0.00023 2.07526 A9 2.13591 -0.00010 0.00027 -0.00062 -0.00032 2.13559 A10 2.09990 0.00005 0.00001 0.00007 0.00004 2.09994 A11 2.07383 -0.00003 0.00005 -0.00021 -0.00014 2.07369 A12 2.10938 -0.00002 -0.00002 0.00014 0.00014 2.10952 A13 2.14291 -0.00001 -0.00010 0.00001 -0.00012 2.14279 A14 2.07367 -0.00000 0.00023 -0.00018 0.00006 2.07373 A15 2.06660 0.00001 -0.00013 0.00018 0.00006 2.06666 A16 2.10098 0.00001 0.00009 -0.00003 0.00005 2.10103 A17 2.06670 0.00000 -0.00010 0.00010 0.00001 2.06671 A18 2.11550 -0.00002 0.00002 -0.00008 -0.00005 2.11545 A19 2.11759 -0.00003 -0.00001 0.00000 -0.00004 2.11755 A20 2.03097 0.00003 0.00016 0.00006 0.00023 2.03120 A21 2.13447 -0.00001 -0.00008 -0.00006 -0.00013 2.13435 A22 2.10478 -0.00000 0.00005 -0.00030 -0.00024 2.10455 A23 2.12587 0.00004 0.00092 0.00020 0.00114 2.12701 A24 2.05048 -0.00004 -0.00098 0.00004 -0.00093 2.04955 D1 -0.01534 0.00002 0.01393 0.00082 0.01475 -0.00060 D2 -3.12863 0.00004 0.01380 0.00054 0.01434 -3.11429 D3 -2.12502 0.00005 0.02176 0.00023 0.02198 -2.10305 D4 1.04487 0.00007 0.02162 -0.00005 0.02157 1.06644 D5 2.19389 -0.00000 0.02197 -0.00006 0.02192 2.21581 D6 -0.91939 0.00002 0.02184 -0.00033 0.02151 -0.89788 D7 0.01351 -0.00002 -0.01018 -0.00027 -0.01045 0.00307 D8 3.13727 -0.00001 -0.00694 0.00011 -0.00683 3.13044 D9 2.12807 0.00003 -0.01789 0.00048 -0.01741 2.11066 D10 -1.03136 0.00003 -0.01466 0.00086 -0.01379 -1.04515 D11 -2.18400 -0.00001 -0.01817 0.00044 -0.01774 -2.20175 D12 0.93976 -0.00001 -0.01494 0.00081 -0.01413 0.92563 D13 0.01430 -0.00001 -0.00944 -0.00106 -0.01050 0.00380 D14 -3.14016 -0.00001 -0.00661 -0.00003 -0.00665 3.13638 D15 3.12655 -0.00003 -0.00932 -0.00075 -0.01007 3.11648 D16 -0.02791 -0.00002 -0.00648 0.00027 -0.00621 -0.03412 D17 3.12753 0.00002 0.00437 0.00115 0.00552 3.13305 D18 -0.08460 0.00002 0.00496 0.00008 0.00504 -0.07955 D19 0.01534 0.00004 0.00423 0.00085 0.00509 0.02042 D20 3.08639 0.00004 0.00483 -0.00021 0.00461 3.09100 D21 -0.01066 -0.00001 0.00048 0.00074 0.00122 -0.00944 D22 3.13167 0.00000 0.00225 0.00047 0.00272 3.13440 D23 -3.13912 -0.00001 -0.00241 -0.00030 -0.00272 3.14135 D24 0.00322 -0.00000 -0.00064 -0.00057 -0.00121 0.00200 D25 0.00835 0.00001 0.00376 -0.00015 0.00360 0.01195 D26 -3.12992 0.00001 0.00255 -0.00008 0.00247 -3.12746 D27 -3.13398 0.00000 0.00199 0.00011 0.00210 -3.13188 D28 0.01093 0.00001 0.00078 0.00018 0.00097 0.01190 D29 -0.00996 0.00000 0.00160 -0.00007 0.00153 -0.00843 D30 -3.13265 0.00000 -0.00183 -0.00047 -0.00230 -3.13495 D31 3.12822 -0.00000 0.00285 -0.00014 0.00270 3.13092 D32 0.00553 -0.00000 -0.00059 -0.00055 -0.00113 0.00440 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.040447 0.001800 NO RMS Displacement 0.011058 0.001200 NO Predicted change in Energy=-3.771037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005693 0.014922 -0.000667 2 6 0 -0.004884 -0.006424 1.511621 3 6 0 1.246309 0.049372 2.197997 4 6 0 2.416305 0.125062 1.494960 5 6 0 2.461262 0.141220 0.055083 6 6 0 1.321890 0.094583 -0.662876 7 1 0 1.319923 0.098966 -1.746623 8 1 0 3.429126 0.189432 -0.430125 9 1 0 3.352498 0.173090 2.041241 10 35 0 1.250137 0.031394 4.097385 11 7 0 -1.145928 -0.107077 2.143081 12 1 0 -1.174492 -0.131271 3.159743 13 1 0 -2.033991 -0.102691 1.649968 14 35 0 -1.058405 1.613829 -0.588812 15 1 0 -0.581062 -0.833827 -0.379315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512440 0.000000 3 C 2.530379 1.428184 0.000000 4 C 2.848702 2.424813 1.367069 0.000000 5 C 2.470815 2.867957 2.465081 1.440669 0.000000 6 C 1.485713 2.549308 2.862228 2.419696 1.347520 7 H 2.193782 3.518860 3.945618 3.422074 2.133211 8 H 3.465958 3.949831 3.419259 2.176213 1.083749 9 H 3.933427 3.403635 2.115634 1.084982 2.177185 10 Br 4.286189 2.874488 1.899478 2.853303 4.221267 11 N 2.431188 1.307996 2.397976 3.628147 4.175309 12 H 3.372782 2.024815 2.611105 3.966236 4.788724 13 H 2.617713 2.036095 3.329238 4.458815 4.776029 14 Br 2.002653 2.854285 3.940245 4.316496 3.869268 15 H 1.093069 2.142946 3.280528 3.662865 3.224152 6 7 8 9 10 6 C 0.000000 7 H 1.083758 0.000000 8 H 2.122172 2.487989 0.000000 9 H 3.382569 4.299391 2.472608 0.000000 10 Br 4.761221 5.844816 5.027059 2.944101 0.000000 11 N 3.742216 4.610061 5.257416 4.508292 3.095094 12 H 4.571143 5.508860 5.846649 4.673042 2.604699 13 H 4.080453 4.777680 5.853014 5.407718 4.097966 14 Br 2.824783 3.048242 4.710841 5.333757 5.458380 15 H 2.136254 2.520591 4.138992 4.727141 4.913526 11 12 13 14 15 11 N 0.000000 12 H 1.017352 0.000000 13 H 1.015793 1.737521 0.000000 14 Br 3.229924 4.136486 2.985019 0.000000 15 H 2.685092 3.656593 2.600682 2.502551 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294755 0.369828 0.784556 2 6 0 -0.039083 -0.309827 0.569110 3 6 0 -1.133821 0.466482 0.080642 4 6 0 -0.970475 1.796697 -0.189036 5 6 0 0.279932 2.484565 0.008059 6 6 0 1.359502 1.818963 0.463372 7 1 0 2.313144 2.306635 0.628525 8 1 0 0.326753 3.543796 -0.216325 9 1 0 -1.816723 2.361719 -0.565601 10 35 0 -2.807966 -0.386161 -0.199100 11 7 0 -0.157654 -1.578128 0.866110 12 1 0 -1.045086 -2.058888 0.738288 13 1 0 0.635804 -2.133811 1.171848 14 35 0 2.645147 -0.554182 -0.370116 15 1 0 1.643492 0.179195 1.802811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6566075 0.3881254 0.3327665 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 947.3316832128 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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 1.294755 0.369828 0.784556 2 C 2 1.9255 1.100 -0.039083 -0.309827 0.569110 3 C 3 1.9255 1.100 -1.133821 0.466482 0.080642 4 C 4 1.9255 1.100 -0.970475 1.796697 -0.189036 5 C 5 1.9255 1.100 0.279932 2.484565 0.008059 6 C 6 1.9255 1.100 1.359502 1.818963 0.463372 7 H 7 1.4430 1.100 2.313144 2.306635 0.628525 8 H 8 1.4430 1.100 0.326753 3.543796 -0.216325 9 H 9 1.4430 1.100 -1.816723 2.361719 -0.565601 10 Br 10 2.0945 1.100 -2.807966 -0.386161 -0.199100 11 N 11 1.8300 1.100 -0.157654 -1.578128 0.866110 12 H 12 1.4430 1.100 -1.045086 -2.058888 0.738288 13 H 13 1.4430 1.100 0.635804 -2.133811 1.171848 14 Br 14 2.0945 1.100 2.645147 -0.554182 -0.370116 15 H 15 1.4430 1.100 1.643492 0.179195 1.802811 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.29D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556800/Gau-23684.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000007 -0.000098 0.000987 Ang= 0.11 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7096332. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 1.27D-15 for 1533 1408. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-15 for 1520 1518. Error on total polarization charges = 0.00799 SCF Done: E(RB3LYP) = -5430.22151962 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002002 0.000094455 0.000057247 2 6 -0.000045986 -0.000016696 -0.000052677 3 6 0.000012334 0.000015128 0.000010752 4 6 0.000010207 0.000000691 -0.000010861 5 6 0.000013508 -0.000007438 0.000032233 6 6 0.000008126 -0.000042173 -0.000009285 7 1 0.000015089 -0.000016301 -0.000004559 8 1 0.000003785 -0.000019620 0.000000336 9 1 -0.000006017 0.000006129 0.000018002 10 35 -0.000003517 0.000023023 0.000001235 11 7 -0.000000628 0.000027042 0.000000173 12 1 -0.000006272 0.000034492 -0.000004313 13 1 -0.000014048 -0.000018822 -0.000007592 14 35 0.000019911 -0.000044940 -0.000002417 15 1 -0.000008493 -0.000034971 -0.000028272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094455 RMS 0.000025931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039028 RMS 0.000012694 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -8.59D-08 DEPred=-3.77D-06 R= 2.28D-02 Trust test= 2.28D-02 RLast= 6.32D-02 DXMaxT set to 1.50D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.01433 0.01727 0.01943 0.01949 Eigenvalues --- 0.02060 0.02105 0.02293 0.02348 0.02691 Eigenvalues --- 0.04231 0.06911 0.11481 0.14389 0.15061 Eigenvalues --- 0.15964 0.16001 0.16012 0.16145 0.17967 Eigenvalues --- 0.18324 0.22174 0.22734 0.24259 0.25114 Eigenvalues --- 0.28362 0.30794 0.33097 0.34143 0.35284 Eigenvalues --- 0.35444 0.35720 0.38519 0.42024 0.44905 Eigenvalues --- 0.45160 0.49511 0.54105 0.62803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.90598057D-07. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.27104 -0.31095 -0.08174 0.21839 -0.10388 RFO-DIIS coefs: 0.02525 -0.01810 0.00000 Iteration 1 RMS(Cart)= 0.00190147 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85810 -0.00003 -0.00003 -0.00012 -0.00015 2.85795 R2 2.80759 0.00002 -0.00005 0.00006 0.00001 2.80760 R3 3.78447 -0.00004 0.00045 -0.00033 0.00012 3.78458 R4 2.06560 0.00004 -0.00007 0.00010 0.00003 2.06563 R5 2.69888 0.00004 0.00003 0.00007 0.00010 2.69897 R6 2.47175 0.00001 -0.00008 0.00007 -0.00001 2.47174 R7 2.58339 0.00000 -0.00008 0.00006 -0.00002 2.58337 R8 3.58949 -0.00000 0.00011 -0.00010 0.00001 3.58950 R9 2.72247 -0.00001 0.00004 -0.00007 -0.00003 2.72244 R10 2.05032 0.00000 -0.00001 0.00001 0.00000 2.05032 R11 2.54644 0.00001 0.00002 0.00001 0.00003 2.54647 R12 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R13 2.04801 0.00001 -0.00001 0.00003 0.00001 2.04802 R14 1.92252 0.00000 0.00004 -0.00003 0.00001 1.92252 R15 1.91957 0.00001 0.00001 0.00001 0.00002 1.91959 A1 2.03303 0.00001 0.00001 0.00003 0.00003 2.03307 A2 1.88095 -0.00001 -0.00056 -0.00001 -0.00056 1.88038 A3 1.91314 0.00001 0.00051 0.00011 0.00062 1.91376 A4 1.87130 0.00002 -0.00054 0.00017 -0.00037 1.87094 A5 1.93648 -0.00002 0.00048 -0.00021 0.00027 1.93675 A6 1.81472 -0.00000 0.00004 -0.00010 -0.00006 1.81466 A7 2.07198 -0.00002 -0.00005 0.00001 -0.00005 2.07193 A8 2.07526 0.00002 0.00011 -0.00000 0.00010 2.07537 A9 2.13559 -0.00001 -0.00004 -0.00000 -0.00004 2.13555 A10 2.09994 0.00001 0.00011 -0.00005 0.00006 2.09999 A11 2.07369 0.00001 -0.00012 0.00014 0.00002 2.07372 A12 2.10952 -0.00002 0.00001 -0.00008 -0.00007 2.10945 A13 2.14279 -0.00000 -0.00008 0.00004 -0.00004 2.14275 A14 2.07373 -0.00001 0.00007 -0.00011 -0.00004 2.07369 A15 2.06666 0.00001 0.00001 0.00006 0.00007 2.06674 A16 2.10103 -0.00000 -0.00000 -0.00001 -0.00002 2.10101 A17 2.06671 0.00001 0.00000 0.00007 0.00007 2.06678 A18 2.11545 -0.00001 0.00000 -0.00005 -0.00005 2.11540 A19 2.11755 0.00000 0.00003 -0.00001 0.00002 2.11757 A20 2.03120 0.00000 -0.00000 0.00005 0.00004 2.03124 A21 2.13435 -0.00001 -0.00002 -0.00003 -0.00005 2.13429 A22 2.10455 -0.00001 0.00002 -0.00009 -0.00007 2.10447 A23 2.12701 0.00001 0.00037 -0.00008 0.00028 2.12729 A24 2.04955 -0.00000 -0.00033 0.00016 -0.00017 2.04938 D1 -0.00060 0.00001 0.00269 0.00010 0.00279 0.00219 D2 -3.11429 0.00001 0.00227 0.00007 0.00234 -3.11195 D3 -2.10305 -0.00001 0.00382 -0.00014 0.00367 -2.09937 D4 1.06644 -0.00001 0.00339 -0.00017 0.00322 1.06967 D5 2.21581 -0.00000 0.00380 -0.00007 0.00373 2.21955 D6 -0.89788 -0.00000 0.00338 -0.00010 0.00328 -0.89460 D7 0.00307 -0.00000 -0.00174 -0.00012 -0.00187 0.00120 D8 3.13044 -0.00000 -0.00111 -0.00008 -0.00119 3.12925 D9 2.11066 -0.00000 -0.00288 0.00002 -0.00286 2.10780 D10 -1.04515 0.00000 -0.00224 0.00006 -0.00218 -1.04733 D11 -2.20175 -0.00001 -0.00288 -0.00011 -0.00300 -2.20474 D12 0.92563 -0.00000 -0.00225 -0.00007 -0.00232 0.92331 D13 0.00380 -0.00001 -0.00211 0.00003 -0.00208 0.00172 D14 3.13638 -0.00000 -0.00122 0.00001 -0.00121 3.13518 D15 3.11648 -0.00001 -0.00168 0.00006 -0.00162 3.11487 D16 -0.03412 -0.00000 -0.00078 0.00004 -0.00074 -0.03486 D17 3.13305 0.00001 0.00094 0.00044 0.00138 3.13443 D18 -0.07955 0.00002 0.00180 0.00025 0.00205 -0.07751 D19 0.02042 0.00001 0.00050 0.00041 0.00091 0.02134 D20 3.09100 0.00002 0.00136 0.00022 0.00158 3.09258 D21 -0.00944 0.00000 0.00048 -0.00015 0.00033 -0.00911 D22 3.13440 0.00000 0.00066 -0.00005 0.00061 3.13501 D23 3.14135 -0.00000 -0.00043 -0.00013 -0.00056 3.14079 D24 0.00200 -0.00000 -0.00025 -0.00004 -0.00029 0.00172 D25 0.01195 0.00000 0.00056 0.00013 0.00069 0.01264 D26 -3.12746 0.00000 0.00037 0.00012 0.00050 -3.12696 D27 -3.13188 0.00000 0.00038 0.00003 0.00041 -3.13147 D28 0.01190 0.00000 0.00019 0.00002 0.00022 0.01212 D29 -0.00843 -0.00000 0.00016 0.00002 0.00018 -0.00825 D30 -3.13495 -0.00001 -0.00051 -0.00003 -0.00054 -3.13549 D31 3.13092 -0.00000 0.00035 0.00002 0.00037 3.13130 D32 0.00440 -0.00001 -0.00032 -0.00002 -0.00034 0.00405 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007699 0.001800 NO RMS Displacement 0.001901 0.001200 NO Predicted change in Energy=-9.183524D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005849 0.015408 -0.000696 2 6 0 -0.005041 -0.006661 1.511503 3 6 0 1.246138 0.050597 2.197892 4 6 0 2.416170 0.125838 1.494885 5 6 0 2.461199 0.140475 0.055010 6 6 0 1.321814 0.093582 -0.662938 7 1 0 1.319911 0.097334 -1.746695 8 1 0 3.429065 0.187945 -0.430270 9 1 0 3.352297 0.174419 2.041231 10 35 0 1.249989 0.033726 4.097297 11 7 0 -1.145925 -0.108729 2.143013 12 1 0 -1.174394 -0.132219 3.159699 13 1 0 -2.034106 -0.106765 1.650080 14 35 0 -1.055208 1.617277 -0.586982 15 1 0 -0.583068 -0.831646 -0.380365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512360 0.000000 3 C 2.530316 1.428236 0.000000 4 C 2.848707 2.424890 1.367060 0.000000 5 C 2.470844 2.867989 2.465034 1.440653 0.000000 6 C 1.485720 2.549271 2.862153 2.419681 1.347534 7 H 2.193825 3.518830 3.945553 3.422052 2.133200 8 H 3.465969 3.949866 3.419250 2.176244 1.083750 9 H 3.933433 3.403692 2.115604 1.084983 2.177219 10 Br 4.286141 2.874554 1.899484 2.853246 4.221198 11 N 2.431187 1.307990 2.397991 3.628169 4.175309 12 H 3.372741 2.024772 2.611029 3.966150 4.788632 13 H 2.617979 2.036254 3.329394 4.459052 4.776311 14 Br 2.002715 2.853710 3.937791 4.313818 3.867585 15 H 1.093084 2.143334 3.282036 3.664528 3.225234 6 7 8 9 10 6 C 0.000000 7 H 1.083765 0.000000 8 H 2.122156 2.487914 0.000000 9 H 3.382592 4.299409 2.472730 0.000000 10 Br 4.761153 5.844756 5.027029 2.943960 0.000000 11 N 3.742195 4.610058 5.257408 4.508274 3.095145 12 H 4.571060 5.508807 5.846556 4.672893 2.604661 13 H 4.080734 4.777988 5.853286 5.407902 4.098035 14 Br 2.824473 3.048992 4.709167 5.330614 5.455643 15 H 2.136462 2.520157 4.139960 4.728995 4.915122 11 12 13 14 15 11 N 0.000000 12 H 1.017355 0.000000 13 H 1.015802 1.737441 0.000000 14 Br 3.231130 4.136733 2.989148 0.000000 15 H 2.684559 3.656627 2.598783 2.502565 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295287 0.369281 0.786040 2 6 0 -0.038942 -0.309691 0.571418 3 6 0 -1.132782 0.466554 0.080689 4 6 0 -0.968840 1.796583 -0.189497 5 6 0 0.281442 2.484277 0.008875 6 6 0 1.360477 1.818485 0.465220 7 1 0 2.314142 2.305960 0.630869 8 1 0 0.328737 3.543481 -0.215550 9 1 0 -1.814586 2.361581 -0.567229 10 35 0 -2.807023 -0.385615 -0.199962 11 7 0 -0.158711 -1.577359 0.870604 12 1 0 -1.046230 -2.057808 0.742185 13 1 0 0.633651 -2.133001 1.179276 14 35 0 2.643300 -0.554654 -0.371575 15 1 0 1.645720 0.177769 1.803562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6552867 0.3883807 0.3330456 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 947.4239100325 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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 1.295287 0.369281 0.786040 2 C 2 1.9255 1.100 -0.038942 -0.309691 0.571418 3 C 3 1.9255 1.100 -1.132782 0.466554 0.080689 4 C 4 1.9255 1.100 -0.968840 1.796583 -0.189497 5 C 5 1.9255 1.100 0.281442 2.484277 0.008875 6 C 6 1.9255 1.100 1.360477 1.818485 0.465220 7 H 7 1.4430 1.100 2.314142 2.305960 0.630869 8 H 8 1.4430 1.100 0.328737 3.543481 -0.215550 9 H 9 1.4430 1.100 -1.814586 2.361581 -0.567229 10 Br 10 2.0945 1.100 -2.807023 -0.385615 -0.199962 11 N 11 1.8300 1.100 -0.158711 -1.577359 0.870604 12 H 12 1.4430 1.100 -1.046230 -2.057808 0.742185 13 H 13 1.4430 1.100 0.633651 -2.133001 1.179276 14 Br 14 2.0945 1.100 2.643300 -0.554654 -0.371575 15 H 15 1.4430 1.100 1.645720 0.177769 1.803562 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.30D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556800/Gau-23684.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000015 -0.000025 0.000156 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7105563. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 337. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1022 666. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 337. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1530 1433. Error on total polarization charges = 0.00799 SCF Done: E(RB3LYP) = -5430.22151924 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015396 0.000020648 0.000008516 2 6 0.000010218 -0.000000144 -0.000025258 3 6 -0.000013161 0.000005851 0.000019177 4 6 0.000003226 -0.000000155 -0.000009771 5 6 0.000009021 -0.000005717 0.000013580 6 6 0.000013018 -0.000023113 0.000000061 7 1 0.000008892 -0.000023239 0.000001477 8 1 0.000005262 -0.000015976 0.000006161 9 1 -0.000004587 0.000005109 0.000012980 10 35 -0.000012030 0.000026467 0.000000186 11 7 -0.000017072 0.000016273 0.000005559 12 1 -0.000004211 0.000020019 -0.000002556 13 1 0.000000154 0.000007109 -0.000013120 14 35 0.000006178 -0.000017638 -0.000011362 15 1 0.000010488 -0.000015494 -0.000005629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026467 RMS 0.000012701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013225 RMS 0.000004319 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= 3.75D-07 DEPred=-9.18D-08 R=-4.08D+00 Trust test=-4.08D+00 RLast= 1.08D-02 DXMaxT set to 7.50D-02 ITU= -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.01449 0.01709 0.01934 0.01982 Eigenvalues --- 0.02063 0.02099 0.02265 0.02358 0.02589 Eigenvalues --- 0.03929 0.06886 0.11160 0.14286 0.15183 Eigenvalues --- 0.15869 0.16005 0.16016 0.16137 0.17543 Eigenvalues --- 0.18347 0.22144 0.22778 0.24239 0.24699 Eigenvalues --- 0.28241 0.30752 0.32900 0.33865 0.35282 Eigenvalues --- 0.35439 0.35617 0.38370 0.42546 0.44939 Eigenvalues --- 0.45131 0.49490 0.53976 0.62778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.71641955D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.47750 0.00000 0.52250 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00158245 RMS(Int)= 0.00000415 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85795 -0.00001 0.00019 -0.00018 0.00002 2.85797 R2 2.80760 0.00001 0.00020 -0.00009 0.00011 2.80771 R3 3.78458 -0.00001 -0.00175 0.00127 -0.00048 3.78411 R4 2.06563 0.00000 0.00031 -0.00019 0.00012 2.06575 R5 2.69897 -0.00000 0.00007 -0.00008 -0.00001 2.69897 R6 2.47174 0.00001 0.00002 -0.00000 0.00002 2.47176 R7 2.58337 0.00001 0.00006 -0.00002 0.00003 2.58340 R8 3.58950 -0.00000 0.00002 -0.00005 -0.00003 3.58947 R9 2.72244 -0.00000 0.00010 -0.00011 -0.00001 2.72243 R10 2.05032 0.00000 0.00003 -0.00002 0.00001 2.05033 R11 2.54647 0.00000 -0.00008 0.00008 -0.00000 2.54647 R12 2.04799 0.00000 0.00002 -0.00001 0.00001 2.04800 R13 2.04802 0.00000 0.00004 -0.00004 0.00001 2.04803 R14 1.92252 0.00000 -0.00002 0.00003 0.00000 1.92253 R15 1.91959 -0.00000 0.00001 -0.00001 -0.00000 1.91958 A1 2.03307 -0.00000 -0.00005 -0.00001 -0.00004 2.03303 A2 1.88038 -0.00001 0.00197 -0.00140 0.00058 1.88096 A3 1.91376 0.00001 -0.00200 0.00155 -0.00046 1.91330 A4 1.87094 0.00001 0.00211 -0.00137 0.00075 1.87168 A5 1.93675 -0.00001 -0.00175 0.00095 -0.00080 1.93594 A6 1.81466 -0.00000 -0.00002 0.00011 0.00008 1.81474 A7 2.07193 0.00001 -0.00002 0.00003 0.00002 2.07194 A8 2.07537 0.00000 -0.00017 0.00028 0.00010 2.07546 A9 2.13555 -0.00001 0.00019 -0.00030 -0.00012 2.13543 A10 2.09999 -0.00000 -0.00005 0.00003 -0.00001 2.09999 A11 2.07372 0.00000 0.00006 -0.00006 -0.00000 2.07371 A12 2.10945 0.00000 -0.00003 0.00004 0.00001 2.10945 A13 2.14275 0.00000 0.00008 -0.00006 0.00003 2.14278 A14 2.07369 -0.00000 -0.00001 -0.00006 -0.00008 2.07362 A15 2.06674 0.00000 -0.00007 0.00012 0.00005 2.06678 A16 2.10101 -0.00000 -0.00002 -0.00001 -0.00002 2.10099 A17 2.06678 0.00000 -0.00004 0.00009 0.00005 2.06683 A18 2.11540 -0.00000 0.00005 -0.00008 -0.00003 2.11537 A19 2.11757 0.00000 0.00002 -0.00000 0.00002 2.11759 A20 2.03124 -0.00000 -0.00014 0.00010 -0.00005 2.03119 A21 2.13429 0.00000 0.00009 -0.00007 0.00002 2.13431 A22 2.10447 -0.00000 0.00016 -0.00014 0.00002 2.10449 A23 2.12729 -0.00000 -0.00074 0.00055 -0.00020 2.12710 A24 2.04938 0.00001 0.00058 -0.00038 0.00019 2.04957 D1 0.00219 0.00000 -0.00916 0.00721 -0.00195 0.00024 D2 -3.11195 0.00000 -0.00871 0.00686 -0.00185 -3.11381 D3 -2.09937 -0.00001 -0.01340 0.01007 -0.00334 -2.10271 D4 1.06967 -0.00001 -0.01295 0.00972 -0.00324 1.06643 D5 2.21955 -0.00001 -0.01340 0.00990 -0.00351 2.21604 D6 -0.89460 -0.00001 -0.01296 0.00955 -0.00341 -0.89801 D7 0.00120 -0.00000 0.00643 -0.00501 0.00142 0.00263 D8 3.12925 -0.00000 0.00419 -0.00339 0.00080 3.13005 D9 2.10780 -0.00000 0.01059 -0.00787 0.00271 2.11052 D10 -1.04733 -0.00000 0.00834 -0.00625 0.00209 -1.04524 D11 -2.20474 -0.00000 0.01084 -0.00802 0.00282 -2.20192 D12 0.92331 -0.00000 0.00859 -0.00640 0.00219 0.92550 D13 0.00172 -0.00000 0.00658 -0.00523 0.00135 0.00307 D14 3.13518 -0.00000 0.00410 -0.00346 0.00064 3.13581 D15 3.11487 -0.00000 0.00610 -0.00485 0.00125 3.11612 D16 -0.03486 -0.00000 0.00363 -0.00309 0.00054 -0.03432 D17 3.13443 0.00000 -0.00361 0.00283 -0.00078 3.13365 D18 -0.07751 0.00000 -0.00370 0.00318 -0.00052 -0.07803 D19 0.02134 -0.00000 -0.00314 0.00246 -0.00068 0.02066 D20 3.09258 0.00000 -0.00323 0.00281 -0.00042 3.09216 D21 -0.00911 0.00000 -0.00081 0.00069 -0.00012 -0.00923 D22 3.13501 0.00000 -0.00174 0.00133 -0.00041 3.13460 D23 3.14079 0.00000 0.00171 -0.00111 0.00061 3.14140 D24 0.00172 0.00000 0.00078 -0.00047 0.00031 0.00203 D25 0.01264 0.00000 -0.00224 0.00177 -0.00048 0.01216 D26 -3.12696 0.00000 -0.00155 0.00133 -0.00022 -3.12718 D27 -3.13147 0.00000 -0.00131 0.00113 -0.00019 -3.13165 D28 0.01212 0.00000 -0.00062 0.00069 0.00008 0.01219 D29 -0.00825 -0.00000 -0.00089 0.00065 -0.00024 -0.00849 D30 -3.13549 -0.00000 0.00149 -0.00107 0.00042 -3.13507 D31 3.13130 -0.00000 -0.00161 0.00109 -0.00051 3.13078 D32 0.00405 -0.00000 0.00077 -0.00062 0.00015 0.00420 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005967 0.001800 NO RMS Displacement 0.001582 0.001200 NO Predicted change in Energy=-4.467935D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005758 0.015384 -0.000704 2 6 0 -0.004989 -0.006399 1.511510 3 6 0 1.246229 0.049634 2.197922 4 6 0 2.416287 0.125068 1.494944 5 6 0 2.461325 0.140974 0.055090 6 6 0 1.321938 0.094592 -0.662885 7 1 0 1.320018 0.098910 -1.746644 8 1 0 3.429181 0.188723 -0.430192 9 1 0 3.352393 0.173087 2.041386 10 35 0 1.250053 0.032055 4.097305 11 7 0 -1.145927 -0.107224 2.143142 12 1 0 -1.174298 -0.131168 3.159822 13 1 0 -2.034068 -0.104018 1.650147 14 35 0 -1.058365 1.614295 -0.588381 15 1 0 -0.581024 -0.833333 -0.379802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512371 0.000000 3 C 2.530337 1.428233 0.000000 4 C 2.848737 2.424899 1.367079 0.000000 5 C 2.470908 2.868028 2.465062 1.440646 0.000000 6 C 1.485778 2.549300 2.862162 2.419660 1.347532 7 H 2.193848 3.518850 3.945564 3.422044 2.133213 8 H 3.466023 3.949912 3.419299 2.176271 1.083754 9 H 3.933470 3.403674 2.115578 1.084988 2.177247 10 Br 4.286142 2.874533 1.899468 2.853250 4.221202 11 N 2.431273 1.308000 2.397919 3.628152 4.175384 12 H 3.372816 2.024792 2.610918 3.966078 4.788651 13 H 2.617939 2.036151 3.329267 4.458950 4.776274 14 Br 2.002463 2.854083 3.939899 4.316393 3.869489 15 H 1.093146 2.143058 3.280724 3.662934 3.224019 6 7 8 9 10 6 C 0.000000 7 H 1.083770 0.000000 8 H 2.122140 2.487907 0.000000 9 H 3.382601 4.299444 2.472820 0.000000 10 Br 4.761143 5.844750 5.027064 2.943897 0.000000 11 N 3.742308 4.610185 5.257494 4.508194 3.094975 12 H 4.571132 5.508898 5.846584 4.672730 2.604418 13 H 4.080728 4.777998 5.853255 5.407756 4.097871 14 Br 2.825047 3.048716 4.711194 5.333624 5.457832 15 H 2.135989 2.520178 4.138706 4.727241 4.913880 11 12 13 14 15 11 N 0.000000 12 H 1.017358 0.000000 13 H 1.015800 1.737544 0.000000 14 Br 3.229939 4.136315 2.985900 0.000000 15 H 2.685441 3.657040 2.600755 2.502447 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294933 0.369983 0.784372 2 6 0 -0.038933 -0.309653 0.569520 3 6 0 -1.133671 0.466521 0.080694 4 6 0 -0.970486 1.796759 -0.189017 5 6 0 0.279803 2.484777 0.008137 6 6 0 1.359474 1.819221 0.463315 7 1 0 2.313090 2.306991 0.628407 8 1 0 0.326559 3.544072 -0.215990 9 1 0 -1.816855 2.361555 -0.565663 10 35 0 -2.807705 -0.386257 -0.199232 11 7 0 -0.157724 -1.577855 0.866866 12 1 0 -1.045183 -2.058529 0.738861 13 1 0 0.635373 -2.133399 1.173815 14 35 0 2.644856 -0.554348 -0.370262 15 1 0 1.644055 0.179831 1.802667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6562176 0.3881846 0.3328103 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 947.3490401400 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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 1.294933 0.369983 0.784372 2 C 2 1.9255 1.100 -0.038933 -0.309653 0.569520 3 C 3 1.9255 1.100 -1.133671 0.466521 0.080694 4 C 4 1.9255 1.100 -0.970486 1.796759 -0.189017 5 C 5 1.9255 1.100 0.279803 2.484777 0.008137 6 C 6 1.9255 1.100 1.359474 1.819221 0.463315 7 H 7 1.4430 1.100 2.313090 2.306991 0.628407 8 H 8 1.4430 1.100 0.326559 3.544072 -0.215990 9 H 9 1.4430 1.100 -1.816855 2.361555 -0.565663 10 Br 10 2.0945 1.100 -2.807705 -0.386257 -0.199232 11 N 11 1.8300 1.100 -0.157724 -1.577855 0.866866 12 H 12 1.4430 1.100 -1.045183 -2.058529 0.738861 13 H 13 1.4430 1.100 0.635373 -2.133399 1.173815 14 Br 14 2.0945 1.100 2.644856 -0.554348 -0.370262 15 H 15 1.4430 1.100 1.644055 0.179831 1.802667 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.29D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556800/Gau-23684.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 0.000020 -0.000154 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7096332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1519. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 668 640. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 1536 1535. Error on total polarization charges = 0.00799 SCF Done: E(RB3LYP) = -5430.22151964 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015909 -0.000032685 -0.000006003 2 6 -0.000012650 0.000009880 0.000012281 3 6 0.000007559 0.000017465 -0.000010951 4 6 -0.000001510 0.000009383 0.000015805 5 6 -0.000001738 -0.000017687 0.000004756 6 6 -0.000002209 0.000002062 0.000004833 7 1 0.000010362 -0.000018309 0.000003591 8 1 0.000004981 -0.000015318 0.000011068 9 1 -0.000002478 0.000003562 0.000005135 10 35 -0.000006084 0.000020280 0.000006484 11 7 -0.000005220 0.000003975 -0.000025526 12 1 -0.000010014 0.000023174 -0.000009346 13 1 -0.000006721 0.000007300 -0.000003033 14 35 0.000018078 -0.000014578 -0.000019879 15 1 -0.000008266 0.000001495 0.000010786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032685 RMS 0.000012455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023402 RMS 0.000006138 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -3.93D-07 DEPred=-4.47D-08 R= 8.81D+00 Trust test= 8.81D+00 RLast= 9.44D-03 DXMaxT set to 7.50D-02 ITU= 0 -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00116 0.01475 0.01631 0.01837 0.01960 Eigenvalues --- 0.02077 0.02106 0.02232 0.02360 0.02647 Eigenvalues --- 0.03893 0.06942 0.10732 0.14036 0.15115 Eigenvalues --- 0.15882 0.15949 0.16009 0.16178 0.17033 Eigenvalues --- 0.18371 0.22047 0.22768 0.23983 0.24989 Eigenvalues --- 0.28276 0.30822 0.32834 0.34101 0.35277 Eigenvalues --- 0.35441 0.35597 0.38362 0.42725 0.44898 Eigenvalues --- 0.45145 0.49126 0.53913 0.62397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.22177499D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41512 0.68949 -0.10461 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00112296 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85797 -0.00001 -0.00003 -0.00002 -0.00004 2.85792 R2 2.80771 -0.00001 -0.00006 0.00000 -0.00006 2.80765 R3 3.78411 -0.00001 0.00029 -0.00003 0.00026 3.78437 R4 2.06575 -0.00000 -0.00007 -0.00001 -0.00007 2.06567 R5 2.69897 0.00001 0.00001 0.00000 0.00002 2.69898 R6 2.47176 -0.00000 -0.00001 0.00001 -0.00000 2.47176 R7 2.58340 -0.00000 -0.00002 0.00001 -0.00001 2.58339 R8 3.58947 0.00000 0.00002 -0.00000 0.00002 3.58949 R9 2.72243 -0.00000 0.00000 -0.00001 -0.00000 2.72243 R10 2.05033 -0.00000 -0.00000 0.00000 -0.00000 2.05033 R11 2.54647 -0.00000 0.00000 0.00000 0.00001 2.54647 R12 2.04800 -0.00000 -0.00000 0.00000 -0.00000 2.04800 R13 2.04803 -0.00000 -0.00000 -0.00000 -0.00001 2.04802 R14 1.92253 -0.00000 -0.00000 -0.00000 -0.00000 1.92253 R15 1.91958 0.00000 0.00000 -0.00000 0.00000 1.91958 A1 2.03303 0.00001 0.00003 -0.00001 0.00002 2.03305 A2 1.88096 0.00000 -0.00040 -0.00002 -0.00041 1.88055 A3 1.91330 -0.00001 0.00033 0.00001 0.00034 1.91364 A4 1.87168 -0.00001 -0.00047 0.00001 -0.00047 1.87121 A5 1.93594 0.00001 0.00050 0.00001 0.00050 1.93645 A6 1.81474 -0.00000 -0.00006 0.00000 -0.00005 1.81469 A7 2.07194 -0.00001 -0.00002 0.00002 -0.00000 2.07194 A8 2.07546 -0.00002 -0.00005 -0.00003 -0.00007 2.07539 A9 2.13543 0.00002 0.00006 0.00001 0.00008 2.13551 A10 2.09999 0.00000 0.00001 -0.00001 -0.00000 2.09998 A11 2.07371 0.00001 0.00000 0.00001 0.00002 2.07373 A12 2.10945 -0.00001 -0.00001 0.00000 -0.00001 2.10944 A13 2.14278 -0.00000 -0.00002 0.00000 -0.00002 2.14276 A14 2.07362 0.00001 0.00004 -0.00000 0.00004 2.07365 A15 2.06678 -0.00000 -0.00002 0.00000 -0.00002 2.06677 A16 2.10099 0.00000 0.00001 -0.00000 0.00001 2.10100 A17 2.06683 -0.00000 -0.00002 0.00000 -0.00002 2.06681 A18 2.11537 0.00000 0.00001 -0.00000 0.00001 2.11538 A19 2.11759 0.00000 -0.00001 0.00000 -0.00001 2.11758 A20 2.03119 0.00000 0.00003 -0.00001 0.00003 2.03122 A21 2.13431 -0.00000 -0.00002 0.00000 -0.00001 2.13430 A22 2.10449 -0.00000 -0.00002 -0.00001 -0.00003 2.10446 A23 2.12710 0.00001 0.00015 -0.00001 0.00014 2.12723 A24 2.04957 -0.00001 -0.00013 0.00002 -0.00011 2.04946 D1 0.00024 -0.00000 0.00143 0.00001 0.00144 0.00168 D2 -3.11381 -0.00000 0.00133 -0.00002 0.00131 -3.11250 D3 -2.10271 0.00001 0.00234 0.00002 0.00235 -2.10036 D4 1.06643 0.00001 0.00223 -0.00001 0.00222 1.06865 D5 2.21604 0.00001 0.00244 0.00002 0.00246 2.21850 D6 -0.89801 0.00001 0.00234 -0.00001 0.00233 -0.89568 D7 0.00263 0.00000 -0.00103 0.00004 -0.00099 0.00163 D8 3.13005 0.00000 -0.00059 0.00000 -0.00059 3.12946 D9 2.11052 0.00000 -0.00189 0.00001 -0.00187 2.10865 D10 -1.04524 0.00000 -0.00145 -0.00002 -0.00147 -1.04671 D11 -2.20192 0.00000 -0.00196 0.00002 -0.00194 -2.20386 D12 0.92550 -0.00000 -0.00153 -0.00001 -0.00154 0.92396 D13 0.00307 0.00000 -0.00101 -0.00003 -0.00104 0.00203 D14 3.13581 0.00000 -0.00050 -0.00003 -0.00052 3.13529 D15 3.11612 0.00000 -0.00090 -0.00001 -0.00091 3.11521 D16 -0.03432 0.00000 -0.00039 -0.00000 -0.00039 -0.03472 D17 3.13365 0.00000 0.00060 0.00003 0.00063 3.13428 D18 -0.07803 0.00000 0.00052 -0.00002 0.00050 -0.07753 D19 0.02066 0.00000 0.00049 0.00000 0.00049 0.02115 D20 3.09216 0.00000 0.00041 -0.00005 0.00037 3.09253 D21 -0.00923 -0.00000 0.00010 0.00002 0.00012 -0.00911 D22 3.13460 0.00000 0.00031 0.00003 0.00033 3.13493 D23 3.14140 -0.00000 -0.00041 0.00001 -0.00040 3.14099 D24 0.00203 -0.00000 -0.00021 0.00003 -0.00019 0.00185 D25 0.01216 0.00000 0.00035 0.00003 0.00038 0.01254 D26 -3.12718 -0.00000 0.00018 0.00002 0.00019 -3.12698 D27 -3.13165 -0.00000 0.00015 0.00001 0.00016 -3.13149 D28 0.01219 -0.00000 -0.00002 0.00000 -0.00002 0.01217 D29 -0.00849 -0.00000 0.00016 -0.00005 0.00011 -0.00838 D30 -3.13507 -0.00000 -0.00030 -0.00001 -0.00032 -3.13539 D31 3.13078 -0.00000 0.00034 -0.00004 0.00030 3.13108 D32 0.00420 -0.00000 -0.00012 -0.00000 -0.00013 0.00407 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004095 0.001800 NO RMS Displacement 0.001123 0.001200 YES Predicted change in Energy=-3.610663D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005830 0.015442 -0.000695 2 6 0 -0.005025 -0.006591 1.511492 3 6 0 1.246164 0.050334 2.197902 4 6 0 2.416211 0.125601 1.494901 5 6 0 2.461247 0.140595 0.055037 6 6 0 1.321854 0.093913 -0.662916 7 1 0 1.319941 0.097840 -1.746674 8 1 0 3.429106 0.188082 -0.430258 9 1 0 3.352324 0.173996 2.041292 10 35 0 1.250015 0.033317 4.097299 11 7 0 -1.145931 -0.108293 2.143038 12 1 0 -1.174360 -0.131882 3.159724 13 1 0 -2.034095 -0.106041 1.650075 14 35 0 -1.056198 1.616385 -0.587314 15 1 0 -0.582427 -0.832120 -0.380242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512348 0.000000 3 C 2.530323 1.428241 0.000000 4 C 2.848723 2.424899 1.367072 0.000000 5 C 2.470878 2.868000 2.465044 1.440646 0.000000 6 C 1.485746 2.549267 2.862151 2.419668 1.347535 7 H 2.193833 3.518819 3.945552 3.422044 2.133206 8 H 3.465995 3.949880 3.419275 2.176258 1.083752 9 H 3.933453 3.403689 2.115592 1.084986 2.177233 10 Br 4.286142 2.874563 1.899477 2.853244 4.221193 11 N 2.431200 1.307998 2.397977 3.628174 4.175335 12 H 3.372745 2.024774 2.610984 3.966123 4.788628 13 H 2.617949 2.036226 3.329364 4.459031 4.776303 14 Br 2.002601 2.853769 3.938377 4.314589 3.868202 15 H 1.093107 2.143257 3.281661 3.664044 3.224840 6 7 8 9 10 6 C 0.000000 7 H 1.083767 0.000000 8 H 2.122147 2.487905 0.000000 9 H 3.382597 4.299426 2.472783 0.000000 10 Br 4.761142 5.844747 5.027043 2.943919 0.000000 11 N 3.742223 4.610084 5.257439 4.508253 3.095117 12 H 4.571066 5.508816 5.846559 4.672828 2.604598 13 H 4.080723 4.777973 5.853278 5.407863 4.098011 14 Br 2.824671 3.048956 4.709848 5.331522 5.456218 15 H 2.136289 2.520113 4.139531 4.728463 4.914793 11 12 13 14 15 11 N 0.000000 12 H 1.017357 0.000000 13 H 1.015801 1.737484 0.000000 14 Br 3.230694 4.136507 2.988134 0.000000 15 H 2.684847 3.656785 2.599369 2.502502 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295209 0.369534 0.785502 2 6 0 -0.038907 -0.309638 0.570893 3 6 0 -1.133038 0.466548 0.080704 4 6 0 -0.969354 1.796650 -0.189339 5 6 0 0.280912 2.484468 0.008655 6 6 0 1.360169 1.818753 0.464591 7 1 0 2.313818 2.306328 0.630045 8 1 0 0.328023 3.543710 -0.215635 9 1 0 -1.815317 2.361558 -0.566726 10 35 0 -2.807194 -0.385835 -0.199752 11 7 0 -0.158358 -1.577466 0.869562 12 1 0 -1.045851 -2.057994 0.741251 13 1 0 0.634222 -2.133037 1.177796 14 35 0 2.643719 -0.554585 -0.371190 15 1 0 1.645295 0.178509 1.803260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6555164 0.3883315 0.3329810 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 947.4052566863 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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 1.295209 0.369534 0.785502 2 C 2 1.9255 1.100 -0.038907 -0.309638 0.570893 3 C 3 1.9255 1.100 -1.133038 0.466548 0.080704 4 C 4 1.9255 1.100 -0.969354 1.796650 -0.189339 5 C 5 1.9255 1.100 0.280912 2.484468 0.008655 6 C 6 1.9255 1.100 1.360169 1.818753 0.464591 7 H 7 1.4430 1.100 2.313818 2.306328 0.630045 8 H 8 1.4430 1.100 0.328023 3.543710 -0.215635 9 H 9 1.4430 1.100 -1.815317 2.361558 -0.566726 10 Br 10 2.0945 1.100 -2.807194 -0.385835 -0.199752 11 N 11 1.8300 1.100 -0.158358 -1.577466 0.869562 12 H 12 1.4430 1.100 -1.045851 -2.057994 0.741251 13 H 13 1.4430 1.100 0.634222 -2.133037 1.177796 14 Br 14 2.0945 1.100 2.643719 -0.554585 -0.371190 15 H 15 1.4430 1.100 1.645295 0.178509 1.803260 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.30D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556800/Gau-23684.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000016 -0.000016 0.000106 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7096332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1522. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 763 622. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1522. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1538 1537. Error on total polarization charges = 0.00799 SCF Done: E(RB3LYP) = -5430.22151938 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002419 -0.000006745 -0.000003286 2 6 -0.000000103 0.000006695 -0.000000686 3 6 -0.000005785 0.000008786 0.000002838 4 6 -0.000001806 0.000001197 0.000005555 5 6 0.000002935 -0.000009259 0.000005969 6 6 0.000006775 -0.000014495 0.000001892 7 1 0.000009803 -0.000021740 0.000002076 8 1 0.000005161 -0.000014370 0.000009083 9 1 -0.000003794 0.000005297 0.000008845 10 35 -0.000011708 0.000023862 0.000001678 11 7 -0.000005072 0.000010421 -0.000003950 12 1 -0.000008279 0.000019571 -0.000005275 13 1 -0.000002505 0.000009000 -0.000008517 14 35 0.000007503 -0.000009256 -0.000018891 15 1 0.000004455 -0.000008964 0.000002670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023862 RMS 0.000009147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001786 RMS 0.000000418 Search for a local minimum. Step number 11 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 5 6 7 8 9 10 11 DE= 2.58D-07 DEPred=-3.61D-08 R=-7.14D+00 Trust test=-7.14D+00 RLast= 6.62D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.01478 0.01651 0.01878 0.01966 Eigenvalues --- 0.02092 0.02116 0.02249 0.02372 0.02626 Eigenvalues --- 0.03903 0.06916 0.10720 0.14249 0.15080 Eigenvalues --- 0.15868 0.15921 0.16010 0.16219 0.17167 Eigenvalues --- 0.18383 0.22026 0.22777 0.23685 0.24879 Eigenvalues --- 0.28289 0.31191 0.32813 0.33989 0.35277 Eigenvalues --- 0.35438 0.35582 0.38370 0.43166 0.44902 Eigenvalues --- 0.45127 0.49036 0.53927 0.62363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.69261937D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.48709 0.00000 0.00000 0.00000 0.51291 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073627 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85792 0.00000 0.00020 -0.00015 0.00006 2.85798 R2 2.80765 0.00000 0.00017 -0.00014 0.00003 2.80768 R3 3.78437 0.00000 -0.00160 0.00154 -0.00006 3.78430 R4 2.06567 -0.00000 0.00028 -0.00023 0.00005 2.06572 R5 2.69898 -0.00000 0.00007 -0.00010 -0.00003 2.69896 R6 2.47176 0.00000 0.00001 -0.00000 0.00001 2.47177 R7 2.58339 0.00000 0.00005 -0.00004 0.00001 2.58340 R8 3.58949 -0.00000 0.00002 -0.00005 -0.00003 3.58946 R9 2.72243 0.00000 0.00010 -0.00010 -0.00000 2.72242 R10 2.05033 -0.00000 0.00003 -0.00003 0.00000 2.05033 R11 2.54647 -0.00000 -0.00008 0.00008 -0.00000 2.54647 R12 2.04800 -0.00000 0.00002 -0.00001 0.00000 2.04800 R13 2.04802 0.00000 0.00004 -0.00004 0.00000 2.04803 R14 1.92253 -0.00000 -0.00002 0.00002 -0.00000 1.92252 R15 1.91958 -0.00000 0.00001 0.00000 0.00001 1.91959 A1 2.03305 -0.00000 -0.00004 0.00004 0.00002 2.03307 A2 1.88055 0.00000 0.00185 -0.00160 0.00026 1.88081 A3 1.91364 0.00000 -0.00191 0.00167 -0.00024 1.91340 A4 1.87121 -0.00000 0.00193 -0.00170 0.00024 1.87145 A5 1.93645 -0.00000 -0.00157 0.00131 -0.00026 1.93619 A6 1.81469 0.00000 -0.00004 0.00005 0.00001 1.81469 A7 2.07194 0.00000 -0.00003 -0.00001 -0.00003 2.07192 A8 2.07539 0.00000 -0.00018 0.00024 0.00005 2.07544 A9 2.13551 -0.00000 0.00020 -0.00022 -0.00003 2.13548 A10 2.09998 -0.00000 -0.00004 0.00004 0.00001 2.09999 A11 2.07373 -0.00000 0.00005 -0.00006 -0.00001 2.07372 A12 2.10944 0.00000 -0.00003 0.00003 0.00000 2.10944 A13 2.14276 0.00000 0.00007 -0.00006 0.00002 2.14278 A14 2.07365 -0.00000 0.00001 -0.00002 -0.00001 2.07364 A15 2.06677 -0.00000 -0.00008 0.00008 -0.00001 2.06676 A16 2.10100 0.00000 -0.00001 0.00001 0.00001 2.10101 A17 2.06681 -0.00000 -0.00006 0.00005 -0.00001 2.06680 A18 2.11538 -0.00000 0.00006 -0.00006 -0.00000 2.11537 A19 2.11758 -0.00000 0.00001 -0.00004 -0.00003 2.11755 A20 2.03122 0.00000 -0.00013 0.00015 0.00003 2.03124 A21 2.13430 0.00000 0.00009 -0.00009 -0.00000 2.13430 A22 2.10446 0.00000 0.00017 -0.00013 0.00004 2.10450 A23 2.12723 -0.00000 -0.00070 0.00059 -0.00011 2.12713 A24 2.04946 0.00000 0.00052 -0.00047 0.00005 2.04951 D1 0.00168 0.00000 -0.00873 0.00774 -0.00099 0.00069 D2 -3.11250 0.00000 -0.00828 0.00746 -0.00081 -3.11331 D3 -2.10036 0.00000 -0.01265 0.01114 -0.00151 -2.10187 D4 1.06865 0.00000 -0.01220 0.01086 -0.00133 1.06732 D5 2.21850 -0.00000 -0.01262 0.01108 -0.00154 2.21696 D6 -0.89568 -0.00000 -0.01217 0.01081 -0.00136 -0.89703 D7 0.00163 -0.00000 0.00609 -0.00549 0.00061 0.00224 D8 3.12946 -0.00000 0.00401 -0.00354 0.00046 3.12993 D9 2.10865 0.00000 0.00996 -0.00882 0.00114 2.10978 D10 -1.04671 0.00000 0.00787 -0.00688 0.00099 -1.04572 D11 -2.20386 0.00000 0.01019 -0.00904 0.00115 -2.20271 D12 0.92396 0.00000 0.00810 -0.00710 0.00100 0.92497 D13 0.00203 -0.00000 0.00629 -0.00554 0.00075 0.00279 D14 3.13529 0.00000 0.00397 -0.00356 0.00041 3.13570 D15 3.11521 -0.00000 0.00582 -0.00525 0.00057 3.11578 D16 -0.03472 -0.00000 0.00349 -0.00326 0.00023 -0.03449 D17 3.13428 -0.00000 -0.00346 0.00308 -0.00038 3.13390 D18 -0.07753 -0.00000 -0.00362 0.00301 -0.00061 -0.07814 D19 0.02115 0.00000 -0.00298 0.00279 -0.00019 0.02096 D20 3.09253 0.00000 -0.00315 0.00272 -0.00042 3.09210 D21 -0.00911 -0.00000 -0.00080 0.00070 -0.00009 -0.00920 D22 3.13493 -0.00000 -0.00167 0.00133 -0.00034 3.13459 D23 3.14099 -0.00000 0.00158 -0.00132 0.00026 3.14125 D24 0.00185 -0.00000 0.00070 -0.00069 0.00001 0.00186 D25 0.01254 -0.00000 -0.00215 0.00182 -0.00033 0.01221 D26 -3.12698 -0.00000 -0.00151 0.00127 -0.00024 -3.12722 D27 -3.13149 0.00000 -0.00128 0.00120 -0.00008 -3.13157 D28 0.01217 0.00000 -0.00064 0.00064 0.00001 0.01218 D29 -0.00838 0.00000 -0.00081 0.00084 0.00003 -0.00835 D30 -3.13539 0.00000 0.00141 -0.00122 0.00019 -3.13520 D31 3.13108 0.00000 -0.00147 0.00141 -0.00006 3.13102 D32 0.00407 -0.00000 0.00075 -0.00065 0.00009 0.00417 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.002729 0.001800 NO RMS Displacement 0.000736 0.001200 YES Predicted change in Energy=-1.613758D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4857 -DE/DX = 0.0 ! ! R3 R(1,14) 2.0026 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4282 -DE/DX = 0.0 ! ! R6 R(2,11) 1.308 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3671 -DE/DX = 0.0 ! ! R8 R(3,10) 1.8995 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4406 -DE/DX = 0.0 ! ! R10 R(4,9) 1.085 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3475 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0838 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0838 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0174 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0158 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.485 -DE/DX = 0.0 ! ! A2 A(2,1,14) 107.7475 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.6435 -DE/DX = 0.0 ! ! A4 A(6,1,14) 107.2125 -DE/DX = 0.0 ! ! A5 A(6,1,15) 110.9504 -DE/DX = 0.0 ! ! A6 A(14,1,15) 103.9738 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.7136 -DE/DX = 0.0 ! ! A8 A(1,2,11) 118.911 -DE/DX = 0.0 ! ! A9 A(3,2,11) 122.3557 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3202 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.8159 -DE/DX = 0.0 ! ! A12 A(4,3,10) 120.8622 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.7714 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.8116 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.4169 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.3783 -DE/DX = 0.0 ! ! A17 A(4,5,8) 118.4194 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.2021 -DE/DX = 0.0 ! ! A19 A(1,6,5) 121.3284 -DE/DX = 0.0 ! ! A20 A(1,6,7) 116.3803 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.2864 -DE/DX = 0.0 ! ! A22 A(2,11,12) 120.5767 -DE/DX = 0.0 ! ! A23 A(2,11,13) 121.8815 -DE/DX = 0.0 ! ! A24 A(12,11,13) 117.4254 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0961 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -178.3329 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -120.3417 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 61.2292 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 127.1106 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) -51.3185 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0936 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 179.305 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) 120.8166 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) -59.9721 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) -126.2721 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) 52.9393 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.1164 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) 179.6389 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) 178.4885 -DE/DX = 0.0 ! ! D16 D(11,2,3,10) -1.9891 -DE/DX = 0.0 ! ! D17 D(1,2,11,12) 179.5809 -DE/DX = 0.0 ! ! D18 D(1,2,11,13) -4.4423 -DE/DX = 0.0 ! ! D19 D(3,2,11,12) 1.212 -DE/DX = 0.0 ! ! D20 D(3,2,11,13) 177.1887 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.5218 -DE/DX = 0.0 ! ! D22 D(2,3,4,9) 179.6183 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) 179.9656 -DE/DX = 0.0 ! ! D24 D(10,3,4,9) 0.1058 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.7185 -DE/DX = 0.0 ! ! D26 D(3,4,5,8) -179.1629 -DE/DX = 0.0 ! ! D27 D(9,4,5,6) -179.4211 -DE/DX = 0.0 ! ! D28 D(9,4,5,8) 0.6975 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.4804 -DE/DX = 0.0 ! ! D30 D(4,5,6,7) -179.6446 -DE/DX = 0.0 ! ! D31 D(8,5,6,1) 179.3977 -DE/DX = 0.0 ! ! D32 D(8,5,6,7) 0.2335 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005830 0.015442 -0.000695 2 6 0 -0.005025 -0.006591 1.511492 3 6 0 1.246164 0.050334 2.197902 4 6 0 2.416211 0.125601 1.494901 5 6 0 2.461247 0.140595 0.055037 6 6 0 1.321854 0.093913 -0.662916 7 1 0 1.319941 0.097840 -1.746674 8 1 0 3.429106 0.188082 -0.430258 9 1 0 3.352324 0.173996 2.041292 10 35 0 1.250015 0.033317 4.097299 11 7 0 -1.145931 -0.108293 2.143038 12 1 0 -1.174360 -0.131882 3.159724 13 1 0 -2.034095 -0.106041 1.650075 14 35 0 -1.056198 1.616385 -0.587314 15 1 0 -0.582427 -0.832120 -0.380242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512348 0.000000 3 C 2.530323 1.428241 0.000000 4 C 2.848723 2.424899 1.367072 0.000000 5 C 2.470878 2.868000 2.465044 1.440646 0.000000 6 C 1.485746 2.549267 2.862151 2.419668 1.347535 7 H 2.193833 3.518819 3.945552 3.422044 2.133206 8 H 3.465995 3.949880 3.419275 2.176258 1.083752 9 H 3.933453 3.403689 2.115592 1.084986 2.177233 10 Br 4.286142 2.874563 1.899477 2.853244 4.221193 11 N 2.431200 1.307998 2.397977 3.628174 4.175335 12 H 3.372745 2.024774 2.610984 3.966123 4.788628 13 H 2.617949 2.036226 3.329364 4.459031 4.776303 14 Br 2.002601 2.853769 3.938377 4.314589 3.868202 15 H 1.093107 2.143257 3.281661 3.664044 3.224840 6 7 8 9 10 6 C 0.000000 7 H 1.083767 0.000000 8 H 2.122147 2.487905 0.000000 9 H 3.382597 4.299426 2.472783 0.000000 10 Br 4.761142 5.844747 5.027043 2.943919 0.000000 11 N 3.742223 4.610084 5.257439 4.508253 3.095117 12 H 4.571066 5.508816 5.846559 4.672828 2.604598 13 H 4.080723 4.777973 5.853278 5.407863 4.098011 14 Br 2.824671 3.048956 4.709848 5.331522 5.456218 15 H 2.136289 2.520113 4.139531 4.728463 4.914793 11 12 13 14 15 11 N 0.000000 12 H 1.017357 0.000000 13 H 1.015801 1.737484 0.000000 14 Br 3.230694 4.136507 2.988134 0.000000 15 H 2.684847 3.656785 2.599369 2.502502 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295209 0.369534 0.785502 2 6 0 -0.038907 -0.309638 0.570893 3 6 0 -1.133038 0.466548 0.080704 4 6 0 -0.969354 1.796650 -0.189339 5 6 0 0.280912 2.484468 0.008655 6 6 0 1.360169 1.818753 0.464591 7 1 0 2.313818 2.306328 0.630045 8 1 0 0.328023 3.543710 -0.215635 9 1 0 -1.815317 2.361558 -0.566726 10 35 0 -2.807194 -0.385835 -0.199752 11 7 0 -0.158358 -1.577466 0.869562 12 1 0 -1.045851 -2.057994 0.741251 13 1 0 0.634222 -2.133037 1.177796 14 35 0 2.643719 -0.554585 -0.371190 15 1 0 1.645295 0.178509 1.803260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6555164 0.3883315 0.3329810 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.95037-482.94461 -61.91175 -61.90636 -56.43314 Alpha occ. eigenvalues -- -56.42880 -56.42855 -56.42753 -56.42299 -56.42281 Alpha occ. eigenvalues -- -14.44457 -10.34369 -10.30873 -10.29625 -10.27280 Alpha occ. eigenvalues -- -10.25517 -10.24057 -8.62281 -8.61714 -6.57724 Alpha occ. eigenvalues -- -6.57231 -6.56359 -6.56338 -6.55754 -6.55713 Alpha occ. eigenvalues -- -2.69283 -2.68896 -2.68876 -2.68757 -2.68362 Alpha occ. eigenvalues -- -2.68327 -2.67789 -2.67788 -2.67151 -2.67151 Alpha occ. eigenvalues -- -1.02718 -0.91299 -0.86542 -0.82070 -0.77556 Alpha occ. eigenvalues -- -0.76037 -0.68494 -0.66312 -0.59838 -0.59353 Alpha occ. eigenvalues -- -0.53722 -0.50838 -0.49997 -0.47800 -0.46271 Alpha occ. eigenvalues -- -0.42970 -0.41166 -0.40022 -0.38445 -0.33264 Alpha occ. eigenvalues -- -0.32588 -0.31563 -0.31215 -0.27224 Alpha virt. eigenvalues -- -0.15083 -0.04633 -0.03864 -0.02272 0.05097 Alpha virt. eigenvalues -- 0.06333 0.08988 0.09577 0.12666 0.14702 Alpha virt. eigenvalues -- 0.15718 0.17444 0.19969 0.21597 0.24048 Alpha virt. eigenvalues -- 0.26257 0.28294 0.29867 0.36285 0.36464 Alpha virt. eigenvalues -- 0.40024 0.40757 0.42234 0.42742 0.42854 Alpha virt. eigenvalues -- 0.43063 0.43854 0.44001 0.45537 0.46030 Alpha virt. eigenvalues -- 0.47585 0.48172 0.49816 0.50658 0.52069 Alpha virt. eigenvalues -- 0.54067 0.55230 0.55563 0.57816 0.59280 Alpha virt. eigenvalues -- 0.60448 0.62721 0.64058 0.69210 0.69726 Alpha virt. eigenvalues -- 0.71492 0.75707 0.76424 0.80486 0.81062 Alpha virt. eigenvalues -- 0.81690 0.82142 0.83403 0.86796 0.87518 Alpha virt. eigenvalues -- 0.91779 0.91921 0.94485 0.95092 0.98614 Alpha virt. eigenvalues -- 1.02919 1.06606 1.13088 1.16217 1.19803 Alpha virt. eigenvalues -- 1.20928 1.29315 1.30727 1.34356 1.41468 Alpha virt. eigenvalues -- 1.42010 1.45589 1.47717 1.52350 1.55519 Alpha virt. eigenvalues -- 1.58338 1.62433 1.65804 1.70246 1.75908 Alpha virt. eigenvalues -- 1.78037 1.84215 1.88033 1.90250 1.92401 Alpha virt. eigenvalues -- 1.94819 1.97826 2.05109 2.07861 2.13370 Alpha virt. eigenvalues -- 2.15559 2.17423 2.19013 2.25264 2.27238 Alpha virt. eigenvalues -- 2.40859 2.42571 2.47481 2.53722 2.55332 Alpha virt. eigenvalues -- 2.60261 2.61837 2.67498 2.78257 2.79157 Alpha virt. eigenvalues -- 3.03734 3.20756 3.79526 4.00558 4.06840 Alpha virt. eigenvalues -- 4.12192 4.28172 4.32711 4.62625 8.58580 Alpha virt. eigenvalues -- 8.60210 73.08465 73.26889 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.254771 0.297960 -0.025954 -0.045364 -0.025506 0.324570 2 C 0.297960 4.678599 0.424215 -0.004140 -0.024408 -0.015847 3 C -0.025954 0.424215 4.872709 0.530107 -0.033316 -0.036151 4 C -0.045364 -0.004140 0.530107 4.959944 0.430291 -0.012215 5 C -0.025506 -0.024408 -0.033316 0.430291 4.815230 0.606617 6 C 0.324570 -0.015847 -0.036151 -0.012215 0.606617 4.938361 7 H -0.041790 0.003292 0.000431 0.004001 -0.025206 0.366661 8 H 0.005289 -0.000103 0.004537 -0.036698 0.372233 -0.038661 9 H 0.000093 0.005066 -0.037896 0.359656 -0.032048 0.004766 10 Br 0.004291 -0.071015 0.295630 -0.065064 0.004562 -0.000202 11 N -0.070733 0.393013 -0.063982 0.005479 0.000070 0.005068 12 H 0.004085 -0.023233 -0.008375 0.000292 -0.000011 -0.000084 13 H -0.005476 -0.024784 0.004046 -0.000046 -0.000036 0.000291 14 Br 0.251712 -0.043322 0.005553 -0.001406 0.001893 -0.045428 15 H 0.358177 -0.030310 0.002361 0.000025 0.001217 -0.028741 7 8 9 10 11 12 1 C -0.041790 0.005289 0.000093 0.004291 -0.070733 0.004085 2 C 0.003292 -0.000103 0.005066 -0.071015 0.393013 -0.023233 3 C 0.000431 0.004537 -0.037896 0.295630 -0.063982 -0.008375 4 C 0.004001 -0.036698 0.359656 -0.065064 0.005479 0.000292 5 C -0.025206 0.372233 -0.032048 0.004562 0.000070 -0.000011 6 C 0.366661 -0.038661 0.004766 -0.000202 0.005068 -0.000084 7 H 0.473796 -0.004678 -0.000112 0.000005 -0.000073 0.000001 8 H -0.004678 0.493689 -0.004721 -0.000086 0.000001 0.000000 9 H -0.000112 -0.004721 0.474103 -0.002581 -0.000097 -0.000008 10 Br 0.000005 -0.000086 -0.002581 34.855556 -0.014640 0.028061 11 N -0.000073 0.000001 -0.000097 -0.014640 6.849373 0.297124 12 H 0.000001 0.000000 -0.000008 0.028061 0.297124 0.295420 13 H -0.000003 -0.000000 0.000002 0.000441 0.308075 -0.014462 14 Br 0.000103 -0.000161 -0.000006 -0.000101 -0.013814 -0.000064 15 H -0.002066 -0.000119 0.000008 -0.000078 -0.005503 -0.000135 13 14 15 1 C -0.005476 0.251712 0.358177 2 C -0.024784 -0.043322 -0.030310 3 C 0.004046 0.005553 0.002361 4 C -0.000046 -0.001406 0.000025 5 C -0.000036 0.001893 0.001217 6 C 0.000291 -0.045428 -0.028741 7 H -0.000003 0.000103 -0.002066 8 H -0.000000 -0.000161 -0.000119 9 H 0.000002 -0.000006 0.000008 10 Br 0.000441 -0.000101 -0.000078 11 N 0.308075 -0.013814 -0.005503 12 H -0.014462 -0.000064 -0.000135 13 H 0.297438 0.009250 0.000915 14 Br 0.009250 34.885290 -0.032612 15 H 0.000915 -0.032612 0.439996 Mulliken charges: 1 1 C -0.286126 2 C 0.435016 3 C 0.066086 4 C -0.124861 5 C -0.091581 6 C -0.069004 7 H 0.225638 8 H 0.209478 9 H 0.233775 10 Br -0.034780 11 N -0.689362 12 H 0.421391 13 H 0.424349 14 Br -0.016885 15 H 0.296867 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010741 2 C 0.435016 3 C 0.066086 4 C 0.108914 5 C 0.117897 6 C 0.156633 10 Br -0.034780 11 N 0.156379 14 Br -0.016885 Electronic spatial extent (au): = 2773.1150 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5067 Y= 0.4581 Z= 3.5630 Tot= 3.6279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.0257 YY= -51.0738 ZZ= -70.8012 XY= 1.5826 XZ= 4.3456 YZ= -4.6919 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0588 YY= 10.8931 ZZ= -8.8343 XY= 1.5826 XZ= 4.3456 YZ= -4.6919 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.9464 YYY= -18.6021 ZZZ= -8.0149 XYY= -2.3931 XXY= -10.7975 XXZ= -5.1161 XZZ= 6.2460 YZZ= -17.1059 YYZ= 1.8540 XYZ= 5.9961 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1771.7029 YYYY= -529.2029 ZZZZ= -166.0041 XXXY= 9.5271 XXXZ= -5.7686 YYYX= -1.4885 YYYZ= -34.4359 ZZZX= -1.7289 ZZZY= -0.9160 XXYY= -381.5030 XXZZ= -330.6340 YYZZ= -139.2047 XXYZ= 11.0885 YYXZ= 5.7380 ZZXY= -8.3211 N-N= 9.474052566863D+02 E-N=-1.480540949393D+04 KE= 5.395881685617D+03 B after Tr= -0.045186 -0.160823 -0.036373 Rot= 0.999828 -0.001383 -0.001162 -0.018436 Ang= -2.12 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,5,A7,6,D6,0 Br,3,B9,4,A8,5,D7,0 N,2,B10,3,A9,4,D8,0 H,11,B11,2,A10,3,D9,0 H,11,B12,2,A11,3,D10,0 Br,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.51234775 B2=1.42824126 B3=1.3670721 B4=1.44064573 B5=1.48574553 B6=1.08376679 B7=1.08375238 B8=1.0849858 B9=1.89947657 B10=1.30799846 B11=1.01735679 B12=1.01580062 B13=2.00260118 B14=1.09310679 A1=118.71364967 A2=120.32015209 A3=122.77136199 A4=116.48496233 A5=116.38028498 A6=118.41942471 A7=118.41692426 A8=120.86219892 A9=122.35574031 A10=120.57673129 A11=121.88148583 A12=107.74752907 A13=109.6434833 D1=0.11640181 D2=-0.52183913 D3=0.09611964 D4=179.3049823 D5=-179.16287998 D6=-179.42113576 D7=179.965576 D8=178.48845094 D9=1.21198847 D10=177.18870001 D11=-120.34172451 D12=127.11056567 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C6H6Br2N1(1+)\BESSELMAN\14-J an-2021\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Co nnectivity\\C6H6NBr2(+1) ortho arenium from ortho-bromoaniline in wate r\\1,1\C,-0.0058300876,0.0154421919,-0.0006948321\C,-0.0050253994,-0.0 06590551,1.5114922014\C,1.2461636609,0.0503339035,2.1979021671\C,2.416 2106882,0.1256014158,1.4949008303\C,2.4612465422,0.1405954121,0.055037 2733\C,1.3218541358,0.0939133058,-0.6629158337\H,1.3199414276,0.097840 3277,-1.7466738175\H,3.4291064782,0.1880822623,-0.4302578579\H,3.35232 42065,0.1739958817,2.0412923038\Br,1.2500146152,0.0333171713,4.0972986 129\N,-1.1459314853,-0.1082928318,2.1430378701\H,-1.174359881,-0.13188 18575,3.1597237738\H,-2.034094637,-0.1060405105,1.65007535\Br,-1.05619 79627,1.616384577,-0.5873142043\H,-0.5824271478,-0.8321203555,-0.38024 19473\\Version=ES64L-G16RevC.01\State=1-A\HF=-5430.2215194\RMSD=6.149e -09\RMSF=9.147e-06\Dipole=-0.2914686,-1.3141199,-0.4747763\Quadrupole= 6.9717393,-8.6136262,1.6418869,1.4448306,-3.6991938,1.0040601\PG=C01 [ X(C6H6Br2N1)]\\@ The archive entry for this job was punched. THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 54 minutes 49.2 seconds. Elapsed time: 0 days 0 hours 4 minutes 40.6 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 08:41:02 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-13362/556800/Gau-23684.chk" ----------------------------------------------------------- C6H6NBr2(+1) ortho arenium from ortho-bromoaniline in water ----------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0058300876,0.0154421919,-0.0006948321 C,0,-0.0050253994,-0.006590551,1.5114922014 C,0,1.2461636609,0.0503339035,2.1979021671 C,0,2.4162106882,0.1256014158,1.4949008303 C,0,2.4612465422,0.1405954121,0.0550372733 C,0,1.3218541358,0.0939133058,-0.6629158337 H,0,1.3199414276,0.0978403277,-1.7466738175 H,0,3.4291064782,0.1880822623,-0.4302578579 H,0,3.3523242065,0.1739958817,2.0412923038 Br,0,1.2500146152,0.0333171713,4.0972986129 N,0,-1.1459314853,-0.1082928318,2.1430378701 H,0,-1.174359881,-0.1318818575,3.1597237738 H,0,-2.034094637,-0.1060405105,1.65007535 Br,0,-1.0561979627,1.616384577,-0.5873142043 H,0,-0.5824271478,-0.8321203555,-0.3802419473 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4857 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.0026 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4282 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.308 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3671 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.8995 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4406 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.085 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3475 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0838 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0838 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0174 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0158 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.485 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 107.7475 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.6435 calculate D2E/DX2 analytically ! ! A4 A(6,1,14) 107.2125 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 110.9504 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 103.9738 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.7136 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 118.911 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 122.3557 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.3202 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.8159 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 120.8622 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.7714 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 118.8116 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.4169 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.3783 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 118.4194 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 121.2021 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 121.3284 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 116.3803 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 122.2864 calculate D2E/DX2 analytically ! ! A22 A(2,11,12) 120.5767 calculate D2E/DX2 analytically ! ! A23 A(2,11,13) 121.8815 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 117.4254 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0961 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -178.3329 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -120.3417 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 61.2292 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 127.1106 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,11) -51.3185 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0936 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 179.305 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,5) 120.8166 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,7) -59.9721 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,5) -126.2721 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,7) 52.9393 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.1164 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,10) 179.6389 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,4) 178.4885 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,10) -1.9891 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,12) 179.5809 calculate D2E/DX2 analytically ! ! D18 D(1,2,11,13) -4.4423 calculate D2E/DX2 analytically ! ! D19 D(3,2,11,12) 1.212 calculate D2E/DX2 analytically ! ! D20 D(3,2,11,13) 177.1887 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -0.5218 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,9) 179.6183 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,5) 179.9656 calculate D2E/DX2 analytically ! ! D24 D(10,3,4,9) 0.1058 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.7185 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,8) -179.1629 calculate D2E/DX2 analytically ! ! D27 D(9,4,5,6) -179.4211 calculate D2E/DX2 analytically ! ! D28 D(9,4,5,8) 0.6975 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.4804 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,7) -179.6446 calculate D2E/DX2 analytically ! ! D31 D(8,5,6,1) 179.3977 calculate D2E/DX2 analytically ! ! D32 D(8,5,6,7) 0.2335 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 -0.005830 0.015442 -0.000695 2 6 0 -0.005025 -0.006591 1.511492 3 6 0 1.246164 0.050334 2.197902 4 6 0 2.416211 0.125601 1.494901 5 6 0 2.461247 0.140595 0.055037 6 6 0 1.321854 0.093913 -0.662916 7 1 0 1.319941 0.097840 -1.746674 8 1 0 3.429106 0.188082 -0.430258 9 1 0 3.352324 0.173996 2.041292 10 35 0 1.250015 0.033317 4.097299 11 7 0 -1.145931 -0.108293 2.143038 12 1 0 -1.174360 -0.131882 3.159724 13 1 0 -2.034095 -0.106041 1.650075 14 35 0 -1.056198 1.616385 -0.587314 15 1 0 -0.582427 -0.832120 -0.380242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512348 0.000000 3 C 2.530323 1.428241 0.000000 4 C 2.848723 2.424899 1.367072 0.000000 5 C 2.470878 2.868000 2.465044 1.440646 0.000000 6 C 1.485746 2.549267 2.862151 2.419668 1.347535 7 H 2.193833 3.518819 3.945552 3.422044 2.133206 8 H 3.465995 3.949880 3.419275 2.176258 1.083752 9 H 3.933453 3.403689 2.115592 1.084986 2.177233 10 Br 4.286142 2.874563 1.899477 2.853244 4.221193 11 N 2.431200 1.307998 2.397977 3.628174 4.175335 12 H 3.372745 2.024774 2.610984 3.966123 4.788628 13 H 2.617949 2.036226 3.329364 4.459031 4.776303 14 Br 2.002601 2.853769 3.938377 4.314589 3.868202 15 H 1.093107 2.143257 3.281661 3.664044 3.224840 6 7 8 9 10 6 C 0.000000 7 H 1.083767 0.000000 8 H 2.122147 2.487905 0.000000 9 H 3.382597 4.299426 2.472783 0.000000 10 Br 4.761142 5.844747 5.027043 2.943919 0.000000 11 N 3.742223 4.610084 5.257439 4.508253 3.095117 12 H 4.571066 5.508816 5.846559 4.672828 2.604598 13 H 4.080723 4.777973 5.853278 5.407863 4.098011 14 Br 2.824671 3.048956 4.709848 5.331522 5.456218 15 H 2.136289 2.520113 4.139531 4.728463 4.914793 11 12 13 14 15 11 N 0.000000 12 H 1.017357 0.000000 13 H 1.015801 1.737484 0.000000 14 Br 3.230694 4.136507 2.988134 0.000000 15 H 2.684847 3.656785 2.599369 2.502502 0.000000 Stoichiometry C6H6Br2N(1+) Framework group C1[X(C6H6Br2N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295209 0.369534 0.785502 2 6 0 -0.038907 -0.309638 0.570893 3 6 0 -1.133038 0.466548 0.080704 4 6 0 -0.969354 1.796650 -0.189339 5 6 0 0.280912 2.484468 0.008655 6 6 0 1.360169 1.818753 0.464591 7 1 0 2.313818 2.306328 0.630045 8 1 0 0.328023 3.543710 -0.215635 9 1 0 -1.815317 2.361558 -0.566726 10 35 0 -2.807194 -0.385835 -0.199752 11 7 0 -0.158358 -1.577466 0.869562 12 1 0 -1.045851 -2.057994 0.741251 13 1 0 0.634222 -2.133037 1.177796 14 35 0 2.643719 -0.554585 -0.371190 15 1 0 1.645295 0.178509 1.803260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6555164 0.3883315 0.3329810 Standard basis: 6-31G(d) (6D, 7F) There are 177 symmetry adapted cartesian basis functions of A symmetry. There are 177 symmetry adapted basis functions of A symmetry. 177 basis functions, 386 primitive gaussians, 177 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 947.4052566863 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 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 1.295209 0.369534 0.785502 2 C 2 1.9255 1.100 -0.038907 -0.309638 0.570893 3 C 3 1.9255 1.100 -1.133038 0.466548 0.080704 4 C 4 1.9255 1.100 -0.969354 1.796650 -0.189339 5 C 5 1.9255 1.100 0.280912 2.484468 0.008655 6 C 6 1.9255 1.100 1.360169 1.818753 0.464591 7 H 7 1.4430 1.100 2.313818 2.306328 0.630045 8 H 8 1.4430 1.100 0.328023 3.543710 -0.215635 9 H 9 1.4430 1.100 -1.815317 2.361558 -0.566726 10 Br 10 2.0945 1.100 -2.807194 -0.385835 -0.199752 11 N 11 1.8300 1.100 -0.158358 -1.577466 0.869562 12 H 12 1.4430 1.100 -1.045851 -2.057994 0.741251 13 H 13 1.4430 1.100 0.634222 -2.133037 1.177796 14 Br 14 2.0945 1.100 2.643719 -0.554585 -0.371190 15 H 15 1.4430 1.100 1.645295 0.178509 1.803260 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 177 RedAO= T EigKep= 6.30D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Initial guess from the checkpoint file: "/scratch/webmo-13362/556800/Gau-23684.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7096332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1538. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 440 361. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1538. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1538 1413. Error on total polarization charges = 0.00799 SCF Done: E(RB3LYP) = -5430.22151938 A.U. after 1 cycles NFock= 1 Conv=0.60D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 177 NBasis= 177 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 177 NOA= 59 NOB= 59 NVA= 118 NVB= 118 **** Warning!!: The largest alpha MO coefficient is 0.19709037D+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 canonical form, NReq=136127608. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.45D-14 2.08D-09 XBig12= 1.96D+02 8.15D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.45D-14 2.08D-09 XBig12= 1.75D+01 6.48D-01. 45 vectors produced by pass 2 Test12= 1.45D-14 2.08D-09 XBig12= 3.18D-01 9.80D-02. 45 vectors produced by pass 3 Test12= 1.45D-14 2.08D-09 XBig12= 1.74D-03 6.81D-03. 45 vectors produced by pass 4 Test12= 1.45D-14 2.08D-09 XBig12= 3.26D-06 2.22D-04. 39 vectors produced by pass 5 Test12= 1.45D-14 2.08D-09 XBig12= 3.01D-09 5.77D-06. 6 vectors produced by pass 6 Test12= 1.45D-14 2.08D-09 XBig12= 2.49D-12 2.82D-07. 3 vectors produced by pass 7 Test12= 1.45D-14 2.08D-09 XBig12= 2.26D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 273 with 48 vectors. Isotropic polarizability for W= 0.000000 137.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.95037-482.94461 -61.91175 -61.90636 -56.43314 Alpha occ. eigenvalues -- -56.42880 -56.42855 -56.42753 -56.42299 -56.42281 Alpha occ. eigenvalues -- -14.44457 -10.34369 -10.30873 -10.29625 -10.27280 Alpha occ. eigenvalues -- -10.25517 -10.24057 -8.62281 -8.61714 -6.57724 Alpha occ. eigenvalues -- -6.57231 -6.56359 -6.56338 -6.55754 -6.55713 Alpha occ. eigenvalues -- -2.69283 -2.68896 -2.68876 -2.68757 -2.68362 Alpha occ. eigenvalues -- -2.68327 -2.67789 -2.67788 -2.67151 -2.67151 Alpha occ. eigenvalues -- -1.02718 -0.91299 -0.86542 -0.82070 -0.77556 Alpha occ. eigenvalues -- -0.76037 -0.68494 -0.66312 -0.59838 -0.59353 Alpha occ. eigenvalues -- -0.53722 -0.50838 -0.49997 -0.47800 -0.46271 Alpha occ. eigenvalues -- -0.42970 -0.41166 -0.40022 -0.38445 -0.33264 Alpha occ. eigenvalues -- -0.32588 -0.31563 -0.31215 -0.27224 Alpha virt. eigenvalues -- -0.15083 -0.04633 -0.03864 -0.02272 0.05097 Alpha virt. eigenvalues -- 0.06333 0.08988 0.09577 0.12666 0.14702 Alpha virt. eigenvalues -- 0.15718 0.17444 0.19969 0.21597 0.24048 Alpha virt. eigenvalues -- 0.26257 0.28294 0.29867 0.36285 0.36464 Alpha virt. eigenvalues -- 0.40024 0.40757 0.42234 0.42742 0.42854 Alpha virt. eigenvalues -- 0.43063 0.43854 0.44001 0.45537 0.46030 Alpha virt. eigenvalues -- 0.47585 0.48172 0.49816 0.50658 0.52069 Alpha virt. eigenvalues -- 0.54067 0.55230 0.55563 0.57816 0.59280 Alpha virt. eigenvalues -- 0.60448 0.62721 0.64058 0.69210 0.69726 Alpha virt. eigenvalues -- 0.71492 0.75707 0.76424 0.80486 0.81062 Alpha virt. eigenvalues -- 0.81690 0.82142 0.83403 0.86796 0.87518 Alpha virt. eigenvalues -- 0.91779 0.91921 0.94485 0.95092 0.98614 Alpha virt. eigenvalues -- 1.02919 1.06606 1.13088 1.16217 1.19803 Alpha virt. eigenvalues -- 1.20928 1.29315 1.30727 1.34356 1.41468 Alpha virt. eigenvalues -- 1.42010 1.45589 1.47717 1.52350 1.55519 Alpha virt. eigenvalues -- 1.58338 1.62433 1.65804 1.70246 1.75908 Alpha virt. eigenvalues -- 1.78037 1.84215 1.88033 1.90250 1.92401 Alpha virt. eigenvalues -- 1.94819 1.97826 2.05109 2.07861 2.13370 Alpha virt. eigenvalues -- 2.15559 2.17423 2.19013 2.25264 2.27238 Alpha virt. eigenvalues -- 2.40859 2.42571 2.47481 2.53722 2.55332 Alpha virt. eigenvalues -- 2.60261 2.61837 2.67497 2.78257 2.79157 Alpha virt. eigenvalues -- 3.03734 3.20756 3.79526 4.00558 4.06840 Alpha virt. eigenvalues -- 4.12192 4.28172 4.32711 4.62625 8.58580 Alpha virt. eigenvalues -- 8.60210 73.08465 73.26889 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.254771 0.297960 -0.025954 -0.045364 -0.025506 0.324570 2 C 0.297960 4.678601 0.424214 -0.004140 -0.024408 -0.015847 3 C -0.025954 0.424214 4.872710 0.530107 -0.033316 -0.036151 4 C -0.045364 -0.004140 0.530107 4.959942 0.430291 -0.012215 5 C -0.025506 -0.024408 -0.033316 0.430291 4.815229 0.606616 6 C 0.324570 -0.015847 -0.036151 -0.012215 0.606616 4.938361 7 H -0.041790 0.003292 0.000431 0.004001 -0.025206 0.366661 8 H 0.005289 -0.000103 0.004537 -0.036698 0.372233 -0.038661 9 H 0.000093 0.005066 -0.037896 0.359656 -0.032048 0.004766 10 Br 0.004291 -0.071015 0.295630 -0.065064 0.004562 -0.000202 11 N -0.070733 0.393013 -0.063982 0.005479 0.000070 0.005068 12 H 0.004085 -0.023233 -0.008375 0.000292 -0.000011 -0.000084 13 H -0.005476 -0.024784 0.004046 -0.000046 -0.000036 0.000291 14 Br 0.251712 -0.043322 0.005553 -0.001406 0.001893 -0.045428 15 H 0.358177 -0.030310 0.002361 0.000025 0.001217 -0.028741 7 8 9 10 11 12 1 C -0.041790 0.005289 0.000093 0.004291 -0.070733 0.004085 2 C 0.003292 -0.000103 0.005066 -0.071015 0.393013 -0.023233 3 C 0.000431 0.004537 -0.037896 0.295630 -0.063982 -0.008375 4 C 0.004001 -0.036698 0.359656 -0.065064 0.005479 0.000292 5 C -0.025206 0.372233 -0.032048 0.004562 0.000070 -0.000011 6 C 0.366661 -0.038661 0.004766 -0.000202 0.005068 -0.000084 7 H 0.473796 -0.004678 -0.000112 0.000005 -0.000073 0.000001 8 H -0.004678 0.493689 -0.004721 -0.000086 0.000001 0.000000 9 H -0.000112 -0.004721 0.474103 -0.002581 -0.000097 -0.000008 10 Br 0.000005 -0.000086 -0.002581 34.855556 -0.014640 0.028061 11 N -0.000073 0.000001 -0.000097 -0.014640 6.849373 0.297124 12 H 0.000001 0.000000 -0.000008 0.028061 0.297124 0.295420 13 H -0.000003 -0.000000 0.000002 0.000441 0.308075 -0.014462 14 Br 0.000103 -0.000161 -0.000006 -0.000101 -0.013814 -0.000064 15 H -0.002066 -0.000119 0.000008 -0.000078 -0.005503 -0.000135 13 14 15 1 C -0.005476 0.251712 0.358177 2 C -0.024784 -0.043322 -0.030310 3 C 0.004046 0.005553 0.002361 4 C -0.000046 -0.001406 0.000025 5 C -0.000036 0.001893 0.001217 6 C 0.000291 -0.045428 -0.028741 7 H -0.000003 0.000103 -0.002066 8 H -0.000000 -0.000161 -0.000119 9 H 0.000002 -0.000006 0.000008 10 Br 0.000441 -0.000101 -0.000078 11 N 0.308075 -0.013814 -0.005503 12 H -0.014462 -0.000064 -0.000135 13 H 0.297438 0.009250 0.000915 14 Br 0.009250 34.885290 -0.032612 15 H 0.000915 -0.032612 0.439996 Mulliken charges: 1 1 C -0.286126 2 C 0.435014 3 C 0.066085 4 C -0.124860 5 C -0.091580 6 C -0.069005 7 H 0.225638 8 H 0.209478 9 H 0.233775 10 Br -0.034780 11 N -0.689362 12 H 0.421391 13 H 0.424349 14 Br -0.016885 15 H 0.296867 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010741 2 C 0.435014 3 C 0.066085 4 C 0.108916 5 C 0.117898 6 C 0.156633 10 Br -0.034780 11 N 0.156379 14 Br -0.016885 APT charges: 1 1 C 0.169748 2 C 0.801423 3 C -0.030617 4 C 0.452979 5 C -0.226172 6 C 0.032785 7 H 0.096155 8 H 0.076812 9 H 0.110054 10 Br -0.242252 11 N -0.913983 12 H 0.403582 13 H 0.362875 14 Br -0.188392 15 H 0.095002 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.264750 2 C 0.801423 3 C -0.030617 4 C 0.563033 5 C -0.149360 6 C 0.128940 10 Br -0.242252 11 N -0.147526 14 Br -0.188392 Electronic spatial extent (au): = 2773.1150 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5067 Y= 0.4581 Z= 3.5630 Tot= 3.6279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.0256 YY= -51.0737 ZZ= -70.8012 XY= 1.5826 XZ= 4.3456 YZ= -4.6919 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0588 YY= 10.8931 ZZ= -8.8344 XY= 1.5826 XZ= 4.3456 YZ= -4.6919 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.9464 YYY= -18.6020 ZZZ= -8.0149 XYY= -2.3931 XXY= -10.7975 XXZ= -5.1161 XZZ= 6.2460 YZZ= -17.1059 YYZ= 1.8540 XYZ= 5.9961 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1771.7026 YYYY= -529.2027 ZZZZ= -166.0041 XXXY= 9.5271 XXXZ= -5.7686 YYYX= -1.4885 YYYZ= -34.4359 ZZZX= -1.7289 ZZZY= -0.9160 XXYY= -381.5029 XXZZ= -330.6340 YYZZ= -139.2047 XXYZ= 11.0885 YYXZ= 5.7380 ZZXY= -8.3211 N-N= 9.474052566863D+02 E-N=-1.480540949955D+04 KE= 5.395881685597D+03 Exact polarizability: 179.248 7.624 160.162 6.503 -11.867 73.803 Approx polarizability: 208.764 8.429 212.884 6.749 -17.589 97.878 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.3885 -4.7993 -0.0194 -0.0177 -0.0105 9.9008 Low frequencies --- 28.8893 111.8399 154.1648 Diagonal vibrational polarizability: 29.2166435 27.8580394 259.9052626 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 -- 28.8422 111.7744 154.1200 Red. masses -- 8.5016 6.4521 7.6581 Frc consts -- 0.0042 0.0475 0.1072 IR Inten -- 7.3657 5.6026 7.8043 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.16 -0.03 -0.14 0.12 0.03 -0.05 -0.10 2 6 0.01 0.02 0.22 -0.02 -0.13 -0.00 -0.03 -0.04 0.07 3 6 0.07 -0.01 0.02 0.04 -0.11 -0.12 -0.05 -0.06 0.05 4 6 0.10 -0.03 -0.04 0.14 -0.15 -0.28 -0.09 -0.03 0.16 5 6 0.08 -0.02 0.06 0.12 -0.16 -0.14 -0.09 -0.03 0.11 6 6 0.04 -0.00 0.17 0.01 -0.13 0.17 -0.02 -0.05 -0.09 7 1 0.03 0.00 0.22 -0.03 -0.13 0.36 0.01 -0.06 -0.22 8 1 0.10 -0.02 0.04 0.18 -0.18 -0.21 -0.12 -0.01 0.17 9 1 0.14 -0.05 -0.16 0.21 -0.16 -0.43 -0.13 -0.01 0.27 10 35 0.10 -0.03 -0.08 -0.07 0.05 0.05 -0.11 0.03 -0.06 11 7 -0.05 0.07 0.40 -0.08 -0.12 0.01 -0.10 0.04 0.37 12 1 -0.05 0.08 0.38 -0.07 -0.11 -0.07 -0.14 0.07 0.53 13 1 -0.10 0.09 0.57 -0.13 -0.13 0.14 -0.12 0.04 0.43 14 35 -0.15 0.02 -0.10 0.04 0.11 -0.01 0.17 0.00 -0.05 15 1 0.17 -0.07 0.10 -0.04 -0.25 0.10 0.08 -0.01 -0.11 4 5 6 A A A Frequencies -- 225.3420 253.6847 295.9892 Red. masses -- 5.3066 4.3241 8.6066 Frc consts -- 0.1588 0.1640 0.4443 IR Inten -- 13.4842 2.3075 3.6040 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.05 0.06 0.11 0.00 -0.11 -0.08 -0.13 2 6 0.07 -0.10 0.13 0.10 0.02 -0.02 -0.01 -0.19 -0.12 3 6 0.02 -0.12 0.23 0.05 -0.09 -0.13 0.08 -0.16 -0.19 4 6 -0.01 -0.13 0.14 -0.00 -0.09 -0.14 -0.16 -0.11 -0.01 5 6 -0.00 -0.09 -0.15 -0.12 0.05 0.12 -0.28 -0.01 0.04 6 6 0.03 -0.04 -0.16 -0.07 0.15 0.16 -0.24 -0.05 -0.11 7 1 0.07 -0.04 -0.36 -0.17 0.27 0.36 -0.25 -0.03 -0.11 8 1 -0.02 -0.14 -0.35 -0.25 0.09 0.28 -0.35 0.02 0.19 9 1 -0.06 -0.19 0.18 -0.00 -0.17 -0.25 -0.29 -0.22 0.14 10 35 -0.02 0.07 -0.05 -0.06 0.03 -0.00 0.17 0.11 0.04 11 7 0.25 -0.15 0.00 0.26 0.02 0.04 -0.11 -0.15 0.08 12 1 0.31 -0.26 0.02 0.34 -0.13 0.02 -0.14 -0.10 0.12 13 1 0.36 -0.08 -0.15 0.33 0.15 0.10 -0.17 -0.14 0.25 14 35 -0.05 0.04 0.02 0.00 -0.06 -0.01 -0.02 0.01 0.02 15 1 0.08 0.13 0.06 0.08 0.07 -0.02 -0.14 0.02 -0.10 7 8 9 A A A Frequencies -- 327.6481 446.1563 473.1777 Red. masses -- 5.2841 2.7783 3.0487 Frc consts -- 0.3342 0.3258 0.4022 IR Inten -- 8.1743 16.0321 0.8915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.10 0.01 0.05 0.21 -0.15 -0.10 -0.04 2 6 -0.08 0.05 0.23 0.05 0.03 -0.03 -0.13 0.03 -0.09 3 6 -0.11 0.08 0.32 0.03 -0.03 -0.12 -0.13 0.09 -0.00 4 6 -0.09 -0.03 -0.14 -0.11 0.02 0.15 -0.05 0.11 -0.00 5 6 -0.13 -0.01 -0.10 -0.01 -0.07 -0.17 0.04 -0.05 -0.06 6 6 -0.17 0.05 0.12 -0.05 0.03 0.10 -0.07 -0.13 0.08 7 1 -0.24 0.15 0.23 -0.09 0.12 0.10 -0.06 -0.19 0.18 8 1 -0.11 -0.03 -0.18 0.04 -0.12 -0.39 0.19 -0.06 -0.07 9 1 -0.02 -0.18 -0.51 -0.23 0.11 0.55 -0.02 0.20 0.06 10 35 0.05 0.02 -0.01 0.00 0.01 0.00 0.03 0.01 0.00 11 7 -0.08 -0.02 -0.08 -0.01 0.04 -0.03 0.18 0.04 0.08 12 1 -0.11 0.04 -0.13 0.02 0.04 -0.27 0.34 -0.29 0.26 13 1 -0.05 -0.14 -0.37 -0.14 0.09 0.38 0.45 0.33 -0.08 14 35 0.07 -0.04 -0.04 0.02 -0.02 -0.02 0.01 -0.00 -0.00 15 1 0.11 0.00 0.03 0.05 -0.05 0.17 -0.22 -0.20 -0.03 10 11 12 A A A Frequencies -- 535.9368 570.2674 632.9868 Red. masses -- 5.8279 3.0216 1.2785 Frc consts -- 0.9863 0.5790 0.3018 IR Inten -- 18.5057 3.1854 206.0104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.08 -0.09 -0.11 0.02 0.19 0.01 -0.02 -0.04 2 6 -0.06 -0.21 -0.03 -0.10 -0.01 0.17 -0.00 0.00 0.02 3 6 0.09 0.02 0.06 0.04 0.03 -0.13 -0.02 0.03 0.06 4 6 0.17 0.09 0.09 0.02 0.09 -0.05 0.00 0.01 -0.03 5 6 0.11 0.32 -0.18 -0.02 0.11 0.11 0.00 0.00 0.00 6 6 -0.06 0.22 0.10 -0.01 -0.06 -0.15 -0.01 -0.02 -0.01 7 1 -0.03 0.06 0.41 0.10 -0.19 -0.42 -0.03 -0.00 0.07 8 1 0.05 0.31 -0.23 0.08 0.10 0.08 0.00 0.02 0.08 9 1 0.04 0.03 0.28 0.05 0.05 -0.17 0.00 0.01 -0.04 10 35 -0.02 -0.02 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 11 7 -0.04 -0.24 0.08 0.03 -0.08 -0.01 0.04 -0.03 -0.11 12 1 -0.03 -0.26 0.15 0.24 -0.32 -0.52 -0.04 0.03 0.25 13 1 -0.01 -0.19 0.10 0.06 0.09 0.23 -0.20 0.20 0.90 14 35 0.01 -0.02 -0.01 0.02 -0.01 -0.02 -0.00 0.00 0.00 15 1 -0.14 0.07 -0.11 0.03 0.16 0.17 0.04 0.02 -0.03 13 14 15 A A A Frequencies -- 658.0275 667.9043 764.6247 Red. masses -- 3.0926 1.6272 2.1414 Frc consts -- 0.7890 0.4277 0.7377 IR Inten -- 29.6647 69.6875 59.4762 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.11 0.09 -0.09 0.08 0.11 0.02 -0.00 -0.06 2 6 0.15 -0.05 -0.01 -0.05 0.00 -0.04 -0.08 0.05 0.23 3 6 0.16 0.12 -0.01 -0.05 -0.05 -0.04 0.01 -0.03 -0.14 4 6 -0.08 0.17 -0.06 0.03 -0.06 0.02 -0.01 0.01 0.02 5 6 -0.05 0.09 -0.02 0.00 -0.01 0.05 0.03 -0.04 -0.07 6 6 -0.14 -0.09 0.00 0.05 0.05 0.01 0.02 -0.02 -0.04 7 1 -0.10 -0.09 -0.20 0.14 -0.04 -0.29 -0.14 0.10 0.49 8 1 0.22 0.06 -0.10 -0.02 -0.05 -0.19 -0.09 0.07 0.41 9 1 -0.12 0.06 -0.12 0.08 -0.06 -0.10 -0.08 0.12 0.33 10 35 -0.02 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 7 0.04 -0.05 -0.00 0.01 -0.00 -0.06 0.01 -0.03 -0.06 12 1 -0.20 0.22 0.65 -0.21 0.17 0.81 -0.10 0.05 0.42 13 1 0.03 -0.22 -0.26 0.04 0.01 -0.13 0.08 -0.05 -0.25 14 35 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 15 1 0.12 -0.07 0.10 -0.17 0.01 0.12 0.19 0.10 -0.10 16 17 18 A A A Frequencies -- 799.5275 815.2804 953.3213 Red. masses -- 2.0511 4.1671 3.6234 Frc consts -- 0.7725 1.6319 1.9402 IR Inten -- 40.8303 22.6155 2.2191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.04 0.12 0.15 0.06 0.13 0.22 -0.22 0.13 2 6 0.08 0.01 -0.09 -0.04 -0.13 -0.13 -0.13 0.02 -0.06 3 6 0.05 -0.00 0.10 -0.16 0.10 0.02 -0.11 -0.06 0.01 4 6 0.06 -0.04 -0.02 -0.16 0.11 -0.12 0.13 -0.11 0.02 5 6 0.01 0.01 -0.04 0.00 -0.10 0.00 -0.02 0.20 -0.07 6 6 -0.03 -0.10 -0.12 0.20 0.12 -0.06 -0.06 0.04 -0.05 7 1 -0.17 -0.03 0.49 0.01 0.42 0.21 -0.08 0.12 -0.13 8 1 -0.12 0.15 0.61 -0.13 -0.00 0.43 -0.25 0.26 0.14 9 1 -0.03 -0.04 0.18 -0.10 0.31 0.02 -0.00 -0.16 0.23 10 35 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 11 7 0.00 0.06 0.01 -0.04 -0.18 0.07 -0.05 0.07 -0.03 12 1 -0.05 0.17 0.01 0.04 -0.34 0.11 0.14 -0.33 0.16 13 1 -0.03 -0.02 -0.05 0.06 -0.09 0.01 0.22 0.44 -0.08 14 35 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 -0.26 0.22 0.21 -0.00 0.10 0.20 0.10 -0.22 0.17 19 20 21 A A A Frequencies -- 994.1702 1030.1279 1040.4467 Red. masses -- 1.3407 1.4675 2.4260 Frc consts -- 0.7807 0.9175 1.5473 IR Inten -- 1.8461 14.6548 75.6026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 -0.02 -0.02 0.01 -0.05 -0.10 0.02 2 6 0.01 0.00 0.02 0.02 -0.00 -0.00 0.06 0.01 0.04 3 6 0.00 0.01 0.04 -0.02 -0.03 -0.03 -0.11 -0.08 -0.01 4 6 0.02 -0.02 -0.13 -0.08 0.02 0.09 -0.16 -0.04 -0.08 5 6 0.01 -0.01 -0.02 0.05 0.02 -0.12 0.06 0.18 0.04 6 6 -0.01 0.02 0.08 0.01 0.02 0.06 0.12 0.02 -0.05 7 1 0.19 -0.16 -0.54 0.16 -0.15 -0.29 0.16 -0.20 0.41 8 1 -0.09 0.07 0.32 -0.14 0.19 0.62 0.17 0.12 -0.29 9 1 -0.21 0.15 0.63 0.07 -0.18 -0.55 -0.35 -0.16 0.14 10 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 7 0.01 -0.00 -0.00 0.02 0.01 0.01 0.07 0.02 0.01 12 1 -0.02 0.06 -0.03 -0.02 0.10 -0.06 -0.09 0.34 -0.11 13 1 -0.03 -0.06 -0.01 -0.06 -0.09 0.04 -0.16 -0.30 0.01 14 35 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 0.03 -0.12 -0.06 0.01 -0.15 -0.03 -0.11 -0.30 0.00 22 23 24 A A A Frequencies -- 1060.1518 1109.5067 1113.6952 Red. masses -- 2.7387 1.5607 1.2039 Frc consts -- 1.8135 1.1319 0.8798 IR Inten -- 61.8851 5.1943 1.4642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.13 -0.01 0.01 0.11 0.00 -0.08 0.01 0.05 2 6 -0.04 0.02 0.03 -0.01 -0.01 -0.04 0.01 -0.01 -0.04 3 6 0.27 0.05 0.05 0.06 -0.04 0.04 0.01 0.03 0.01 4 6 -0.08 0.01 -0.01 -0.10 -0.03 -0.02 0.04 0.01 0.01 5 6 -0.06 -0.05 -0.01 0.06 0.04 0.01 -0.04 -0.01 0.01 6 6 0.15 0.11 -0.01 0.01 -0.06 0.02 0.02 0.01 -0.06 7 1 0.12 0.17 0.07 0.09 -0.24 0.07 -0.05 0.09 0.09 8 1 -0.33 -0.04 -0.04 0.39 0.04 0.07 -0.18 -0.02 -0.02 9 1 -0.24 -0.26 -0.05 -0.30 -0.32 -0.01 0.09 0.06 -0.02 10 35 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 7 -0.04 0.03 -0.03 -0.08 0.01 -0.02 0.01 0.00 0.01 12 1 0.10 -0.26 0.09 0.09 -0.33 0.14 -0.01 0.05 0.01 13 1 0.18 0.36 -0.01 0.18 0.36 -0.05 -0.02 -0.04 -0.00 14 35 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 15 1 -0.45 -0.33 0.09 0.44 0.13 -0.16 0.67 -0.59 -0.35 25 26 27 A A A Frequencies -- 1211.3421 1317.9574 1347.7238 Red. masses -- 1.0623 1.5094 1.5954 Frc consts -- 0.9184 1.5447 1.7074 IR Inten -- 8.8559 5.2791 2.6374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.03 -0.01 -0.01 -0.11 -0.16 0.01 2 6 -0.03 0.01 0.01 0.13 0.01 0.04 0.01 -0.05 -0.02 3 6 0.01 -0.02 0.01 -0.01 -0.12 0.03 0.00 -0.03 0.01 4 6 0.01 -0.00 0.00 -0.05 0.00 -0.02 -0.03 0.00 -0.01 5 6 0.03 -0.01 0.01 0.00 0.02 -0.00 0.03 -0.02 0.01 6 6 -0.02 0.02 -0.03 -0.02 0.03 -0.02 0.02 0.08 0.02 7 1 -0.28 0.57 -0.19 0.00 -0.03 0.02 -0.06 0.30 -0.12 8 1 0.61 -0.00 0.18 0.19 0.03 0.06 0.14 -0.02 0.02 9 1 -0.10 -0.16 0.01 0.42 0.71 -0.05 0.05 0.12 -0.02 10 35 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 7 0.01 0.00 0.00 -0.06 0.01 -0.02 0.01 0.05 -0.01 12 1 -0.01 0.06 -0.03 0.07 -0.25 0.08 -0.03 0.13 -0.02 13 1 -0.03 -0.06 0.02 0.12 0.27 -0.03 0.04 0.08 -0.03 14 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 -0.16 -0.29 -0.01 -0.15 -0.22 -0.01 0.49 0.73 -0.03 28 29 30 A A A Frequencies -- 1430.7618 1444.1670 1532.2987 Red. masses -- 2.3200 2.2131 3.4876 Frc consts -- 2.7982 2.7195 4.8247 IR Inten -- 134.5522 147.7751 199.4468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.00 -0.02 -0.02 -0.06 0.01 -0.04 -0.06 -0.00 2 6 0.23 0.01 0.06 0.12 -0.01 0.04 0.06 0.30 -0.06 3 6 -0.12 0.10 -0.06 -0.09 0.13 -0.06 -0.03 -0.18 0.03 4 6 0.01 -0.02 0.01 0.09 -0.04 0.04 0.10 0.16 -0.01 5 6 0.13 0.02 0.03 -0.10 -0.08 -0.01 -0.15 0.01 -0.04 6 6 -0.02 -0.06 0.01 -0.03 0.16 -0.05 0.10 -0.05 0.05 7 1 -0.25 0.43 -0.18 0.26 -0.49 0.20 0.05 0.09 -0.02 8 1 -0.49 0.01 -0.14 0.60 -0.09 0.19 0.09 0.02 0.02 9 1 -0.21 -0.34 0.03 -0.08 -0.31 0.05 -0.17 -0.21 0.00 10 35 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 7 -0.07 -0.03 -0.01 -0.02 -0.01 -0.00 -0.03 -0.10 0.02 12 1 0.08 -0.34 0.11 0.04 -0.15 0.05 0.19 -0.52 0.19 13 1 0.09 0.17 -0.02 0.04 0.06 -0.01 -0.28 -0.46 0.03 14 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.07 -0.01 -0.03 -0.01 -0.04 0.01 0.11 0.20 -0.01 31 32 33 A A A Frequencies -- 1580.5714 1679.1140 1705.9087 Red. masses -- 2.9760 2.8386 2.5390 Frc consts -- 4.3804 4.7153 4.3533 IR Inten -- 3.6595 141.6848 451.5178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.02 -0.01 0.02 -0.01 0.04 -0.01 2 6 0.05 -0.18 0.06 -0.04 -0.07 0.01 0.01 -0.19 0.05 3 6 -0.09 -0.16 0.01 0.01 -0.12 0.03 -0.01 0.06 -0.02 4 6 0.12 0.25 -0.02 0.01 0.14 -0.03 0.01 -0.04 0.01 5 6 -0.11 -0.03 -0.02 0.18 -0.11 0.08 -0.14 0.06 -0.05 6 6 0.06 -0.04 0.03 -0.16 0.14 -0.08 0.12 -0.10 0.06 7 1 0.04 0.02 0.00 -0.02 -0.24 0.06 0.02 0.17 -0.04 8 1 -0.07 -0.03 -0.01 -0.25 -0.14 -0.03 0.13 0.09 0.01 9 1 -0.28 -0.31 -0.01 -0.21 -0.15 -0.03 0.10 0.08 0.01 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 7 -0.02 0.06 -0.02 0.01 0.13 -0.03 0.01 0.18 -0.04 12 1 -0.19 0.41 -0.14 0.30 -0.42 0.17 0.36 -0.51 0.20 13 1 0.31 0.55 -0.04 -0.38 -0.43 -0.01 -0.43 -0.43 -0.03 14 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 -0.08 -0.09 -0.00 -0.01 -0.07 0.01 -0.03 0.04 -0.01 34 35 36 A A A Frequencies -- 3124.8053 3234.2163 3241.8043 Red. masses -- 1.0847 1.0902 1.0900 Frc consts -- 6.2401 6.7188 6.7490 IR Inten -- 20.1302 3.4291 1.5053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.05 0.04 -0.03 0.04 -0.02 0.02 5 6 0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.00 -0.05 0.01 6 6 0.00 0.00 -0.00 0.02 0.01 0.00 0.04 0.02 0.01 7 1 -0.02 -0.01 -0.00 -0.20 -0.10 -0.03 -0.51 -0.26 -0.09 8 1 -0.00 -0.00 -0.00 0.02 0.49 -0.10 0.03 0.60 -0.13 9 1 0.00 -0.00 0.00 0.64 -0.43 0.29 -0.41 0.28 -0.18 10 35 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.00 -0.00 -0.00 -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 0.34 -0.19 0.92 -0.00 0.00 -0.00 -0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3253.7820 3520.7043 3632.8890 Red. masses -- 1.0988 1.0484 1.1045 Frc consts -- 6.8541 7.6570 8.5889 IR Inten -- 0.1514 334.6929 192.3933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.06 -0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 0.69 0.35 0.12 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.59 -0.12 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.12 0.08 -0.05 0.00 0.00 0.00 0.00 -0.00 0.00 10 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 7 0.00 -0.00 0.00 -0.02 -0.05 0.01 -0.08 0.01 -0.02 12 1 -0.00 -0.00 -0.00 0.69 0.38 0.10 0.51 0.29 0.07 13 1 0.00 -0.00 0.00 -0.47 0.33 -0.18 0.63 -0.44 0.25 14 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 1 0.01 -0.01 0.02 -0.00 0.00 -0.01 -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 1 and mass 1.00783 Atom 10 has atomic number 35 and mass 78.91834 Atom 11 has atomic number 7 and mass 14.00307 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: 249.88670 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1090.137907 4647.424419 5419.953257 X 0.999947 0.007166 0.007406 Y -0.006945 0.999543 -0.029430 Z -0.007613 0.029377 0.999539 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07945 0.01864 0.01598 Rotational constants (GHZ): 1.65552 0.38833 0.33298 Zero-point vibrational energy 289022.3 (Joules/Mol) 69.07799 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.50 160.82 221.74 324.22 365.00 (Kelvin) 425.86 471.41 641.92 680.80 771.09 820.49 910.73 946.75 960.97 1100.12 1150.34 1173.01 1371.62 1430.39 1482.12 1496.97 1525.32 1596.33 1602.36 1742.85 1896.25 1939.07 2058.55 2077.83 2204.64 2274.09 2415.87 2454.42 4495.90 4653.32 4664.23 4681.47 5065.51 5226.92 Zero-point correction= 0.110083 (Hartree/Particle) Thermal correction to Energy= 0.118772 Thermal correction to Enthalpy= 0.119716 Thermal correction to Gibbs Free Energy= 0.073486 Sum of electronic and zero-point Energies= -5430.111437 Sum of electronic and thermal Energies= -5430.102748 Sum of electronic and thermal Enthalpies= -5430.101803 Sum of electronic and thermal Free Energies= -5430.148033 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.530 31.543 97.298 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.448 Rotational 0.889 2.981 31.685 Vibrational 72.753 25.582 23.165 Vibration 1 0.593 1.984 5.907 Vibration 2 0.607 1.940 3.238 Vibration 3 0.620 1.898 2.621 Vibration 4 0.650 1.802 1.916 Vibration 5 0.665 1.757 1.705 Vibration 6 0.690 1.681 1.439 Vibration 7 0.711 1.620 1.272 Vibration 8 0.805 1.369 0.807 Vibration 9 0.830 1.310 0.729 Vibration 10 0.891 1.171 0.574 Vibration 11 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.157990D-33 -33.801370 -77.830531 Total V=0 0.681005D+17 16.833150 38.759761 Vib (Bot) 0.542464D-48 -48.265629 -111.135717 Vib (Bot) 1 0.717897D+01 0.856062 1.971155 Vib (Bot) 2 0.183167D+01 0.262847 0.605228 Vib (Bot) 3 0.131407D+01 0.118619 0.273129 Vib (Bot) 4 0.875807D+00 -0.057592 -0.132610 Vib (Bot) 5 0.767995D+00 -0.114641 -0.263972 Vib (Bot) 6 0.643954D+00 -0.191145 -0.440127 Vib (Bot) 7 0.571087D+00 -0.243298 -0.560214 Vib (Bot) 8 0.385562D+00 -0.413906 -0.953054 Vib (Bot) 9 0.355515D+00 -0.449142 -1.034188 Vib (Bot) 10 0.296757D+00 -0.527600 -1.214843 Vib (Bot) 11 0.269811D+00 -0.568940 -1.310033 Vib (V=0) 0.233825D+03 2.368891 5.454574 Vib (V=0) 1 0.769636D+01 0.886285 2.040747 Vib (V=0) 2 0.239869D+01 0.379974 0.874921 Vib (V=0) 3 0.190598D+01 0.280118 0.644996 Vib (V=0) 4 0.150848D+01 0.178540 0.411104 Vib (V=0) 5 0.141642D+01 0.151191 0.348129 Vib (V=0) 6 0.131528D+01 0.119017 0.274048 Vib (V=0) 7 0.125904D+01 0.100039 0.230349 Vib (V=0) 8 0.113139D+01 0.053614 0.123450 Vib (V=0) 9 0.111351D+01 0.046693 0.107515 Vib (V=0) 10 0.108143D+01 0.034000 0.078287 Vib (V=0) 11 0.106815D+01 0.028634 0.065931 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.155263D+09 8.191069 18.860632 Rotational 0.187582D+07 6.273190 14.444554 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002407 -0.000006721 -0.000003410 2 6 0.000000021 0.000006714 -0.000000831 3 6 -0.000005652 0.000008794 0.000002920 4 6 -0.000001710 0.000001202 0.000005366 5 6 0.000002938 -0.000009258 0.000006107 6 6 0.000006849 -0.000014493 0.000001933 7 1 0.000009785 -0.000021744 0.000002070 8 1 0.000005126 -0.000014370 0.000009082 9 1 -0.000003850 0.000005293 0.000008836 10 35 -0.000011746 0.000023858 0.000001715 11 7 -0.000005350 0.000010392 -0.000003809 12 1 -0.000008246 0.000019574 -0.000005243 13 1 -0.000002516 0.000009002 -0.000008552 14 35 0.000007502 -0.000009262 -0.000018871 15 1 0.000004442 -0.000008982 0.000002686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023858 RMS 0.000009149 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001829 RMS 0.000000426 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 --- 0.00111 0.01054 0.01365 0.01539 0.01827 Eigenvalues --- 0.02157 0.02370 0.02652 0.02674 0.03162 Eigenvalues --- 0.03584 0.05033 0.09684 0.11300 0.11543 Eigenvalues --- 0.12067 0.12692 0.13753 0.13878 0.14769 Eigenvalues --- 0.15403 0.18144 0.19514 0.20830 0.22077 Eigenvalues --- 0.23789 0.30378 0.30625 0.34722 0.34915 Eigenvalues --- 0.36994 0.37095 0.37209 0.42879 0.45526 Eigenvalues --- 0.46027 0.50351 0.56195 0.63977 Angle between quadratic step and forces= 70.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85792 0.00000 0.00000 0.00001 0.00001 2.85793 R2 2.80765 0.00000 0.00000 0.00000 0.00000 2.80765 R3 3.78437 0.00000 0.00000 0.00000 0.00000 3.78437 R4 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R5 2.69898 -0.00000 0.00000 -0.00000 -0.00000 2.69898 R6 2.47176 0.00000 0.00000 0.00000 0.00000 2.47176 R7 2.58339 0.00000 0.00000 0.00000 0.00000 2.58339 R8 3.58949 -0.00000 0.00000 -0.00000 -0.00000 3.58949 R9 2.72243 -0.00000 0.00000 -0.00000 -0.00000 2.72242 R10 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R11 2.54647 -0.00000 0.00000 -0.00000 -0.00000 2.54647 R12 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R13 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R14 1.92253 -0.00000 0.00000 -0.00000 -0.00000 1.92253 R15 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A1 2.03305 -0.00000 0.00000 -0.00000 -0.00000 2.03304 A2 1.88055 0.00000 0.00000 0.00000 0.00000 1.88055 A3 1.91364 0.00000 0.00000 -0.00000 -0.00000 1.91364 A4 1.87121 -0.00000 0.00000 -0.00000 -0.00000 1.87121 A5 1.93645 -0.00000 0.00000 -0.00000 -0.00000 1.93645 A6 1.81469 0.00000 0.00000 0.00001 0.00001 1.81469 A7 2.07194 0.00000 0.00000 0.00000 0.00000 2.07195 A8 2.07539 0.00000 0.00000 -0.00000 -0.00000 2.07539 A9 2.13551 -0.00000 0.00000 -0.00000 -0.00000 2.13551 A10 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A11 2.07373 -0.00000 0.00000 -0.00000 -0.00000 2.07373 A12 2.10944 0.00000 0.00000 0.00000 0.00000 2.10945 A13 2.14276 0.00000 0.00000 0.00000 0.00000 2.14277 A14 2.07365 -0.00000 0.00000 -0.00000 -0.00000 2.07365 A15 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06676 A16 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A17 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A18 2.11538 -0.00000 0.00000 -0.00000 -0.00000 2.11538 A19 2.11758 -0.00000 0.00000 -0.00000 -0.00000 2.11758 A20 2.03122 0.00000 0.00000 -0.00000 -0.00000 2.03122 A21 2.13430 0.00000 0.00000 0.00000 0.00000 2.13430 A22 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A23 2.12723 -0.00000 0.00000 -0.00000 -0.00000 2.12723 A24 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 D1 0.00168 0.00000 0.00000 0.00002 0.00002 0.00169 D2 -3.11250 0.00000 0.00000 0.00003 0.00003 -3.11247 D3 -2.10036 0.00000 0.00000 0.00002 0.00002 -2.10034 D4 1.06865 0.00000 0.00000 0.00003 0.00003 1.06869 D5 2.21850 -0.00000 0.00000 0.00001 0.00001 2.21851 D6 -0.89568 -0.00000 0.00000 0.00003 0.00003 -0.89565 D7 0.00163 -0.00000 0.00000 -0.00001 -0.00001 0.00163 D8 3.12946 -0.00000 0.00000 0.00000 0.00000 3.12947 D9 2.10865 0.00000 0.00000 -0.00001 -0.00001 2.10864 D10 -1.04671 0.00000 0.00000 0.00000 0.00000 -1.04671 D11 -2.20386 0.00000 0.00000 -0.00001 -0.00001 -2.20387 D12 0.92396 0.00000 0.00000 0.00001 0.00001 0.92397 D13 0.00203 -0.00000 0.00000 -0.00002 -0.00002 0.00202 D14 3.13529 0.00000 0.00000 -0.00001 -0.00001 3.13528 D15 3.11521 -0.00000 0.00000 -0.00003 -0.00003 3.11518 D16 -0.03472 -0.00000 0.00000 -0.00002 -0.00002 -0.03474 D17 3.13428 -0.00000 0.00000 0.00000 0.00000 3.13428 D18 -0.07753 -0.00000 0.00000 -0.00001 -0.00001 -0.07755 D19 0.02115 0.00000 0.00000 0.00001 0.00001 0.02117 D20 3.09253 0.00000 0.00000 0.00000 0.00000 3.09253 D21 -0.00911 0.00000 0.00000 0.00001 0.00001 -0.00910 D22 3.13493 -0.00000 0.00000 0.00000 0.00000 3.13493 D23 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D24 0.00185 -0.00000 0.00000 -0.00001 -0.00001 0.00184 D25 0.01254 -0.00000 0.00000 -0.00000 -0.00000 0.01254 D26 -3.12698 -0.00000 0.00000 -0.00000 -0.00000 -3.12699 D27 -3.13149 0.00000 0.00000 0.00001 0.00001 -3.13148 D28 0.01217 0.00000 0.00000 0.00000 0.00000 0.01218 D29 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D30 -3.13539 0.00000 0.00000 -0.00001 -0.00001 -3.13540 D31 3.13108 0.00000 0.00000 0.00001 0.00001 3.13109 D32 0.00407 -0.00000 0.00000 -0.00001 -0.00001 0.00407 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-4.798882D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4857 -DE/DX = 0.0 ! ! R3 R(1,14) 2.0026 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4282 -DE/DX = 0.0 ! ! R6 R(2,11) 1.308 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3671 -DE/DX = 0.0 ! ! R8 R(3,10) 1.8995 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4406 -DE/DX = 0.0 ! ! R10 R(4,9) 1.085 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3475 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0838 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0838 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0174 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0158 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.485 -DE/DX = 0.0 ! ! A2 A(2,1,14) 107.7475 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.6435 -DE/DX = 0.0 ! ! A4 A(6,1,14) 107.2125 -DE/DX = 0.0 ! ! A5 A(6,1,15) 110.9504 -DE/DX = 0.0 ! ! A6 A(14,1,15) 103.9738 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.7136 -DE/DX = 0.0 ! ! A8 A(1,2,11) 118.911 -DE/DX = 0.0 ! ! A9 A(3,2,11) 122.3557 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3202 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.8159 -DE/DX = 0.0 ! ! A12 A(4,3,10) 120.8622 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.7714 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.8116 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.4169 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.3783 -DE/DX = 0.0 ! ! A17 A(4,5,8) 118.4194 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.2021 -DE/DX = 0.0 ! ! A19 A(1,6,5) 121.3284 -DE/DX = 0.0 ! ! A20 A(1,6,7) 116.3803 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.2864 -DE/DX = 0.0 ! ! A22 A(2,11,12) 120.5767 -DE/DX = 0.0 ! ! A23 A(2,11,13) 121.8815 -DE/DX = 0.0 ! ! A24 A(12,11,13) 117.4254 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0961 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -178.3329 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -120.3417 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 61.2292 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 127.1106 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) -51.3185 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0936 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 179.305 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) 120.8166 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) -59.9721 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) -126.2721 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) 52.9393 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.1164 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) 179.6389 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) 178.4885 -DE/DX = 0.0 ! ! D16 D(11,2,3,10) -1.9891 -DE/DX = 0.0 ! ! D17 D(1,2,11,12) 179.5809 -DE/DX = 0.0 ! ! D18 D(1,2,11,13) -4.4423 -DE/DX = 0.0 ! ! D19 D(3,2,11,12) 1.212 -DE/DX = 0.0 ! ! D20 D(3,2,11,13) 177.1887 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.5218 -DE/DX = 0.0 ! ! D22 D(2,3,4,9) 179.6183 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) 179.9656 -DE/DX = 0.0 ! ! D24 D(10,3,4,9) 0.1058 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.7185 -DE/DX = 0.0 ! ! D26 D(3,4,5,8) -179.1629 -DE/DX = 0.0 ! ! D27 D(9,4,5,6) -179.4211 -DE/DX = 0.0 ! ! D28 D(9,4,5,8) 0.6975 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.4804 -DE/DX = 0.0 ! ! D30 D(4,5,6,7) -179.6446 -DE/DX = 0.0 ! ! D31 D(8,5,6,1) 179.3977 -DE/DX = 0.0 ! ! D32 D(8,5,6,7) 0.2335 -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 0.142733D+01 0.362791D+01 0.121014D+02 x -0.291464D+00 -0.740827D+00 -0.247113D+01 y -0.131412D+01 -0.334016D+01 -0.111416D+02 z -0.474777D+00 -0.120676D+01 -0.402533D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.137738D+03 0.204106D+02 0.227099D+02 aniso 0.100966D+03 0.149616D+02 0.166470D+02 xx 0.158757D+03 0.235254D+02 0.261755D+02 yx -0.993831D+01 -0.147271D+01 -0.163861D+01 yy 0.755001D+02 0.111880D+02 0.124483D+02 zx 0.885763D+00 0.131257D+00 0.146043D+00 zy -0.170698D+02 -0.252948D+01 -0.281443D+01 zz 0.178955D+03 0.265184D+02 0.295057D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01452128 -0.01338302 -0.02418041 6 -0.59070622 2.63294486 -0.93669553 6 1.41966342 4.12160532 -1.95001829 6 3.81275899 3.15866744 -2.09058037 6 4.44682734 0.65523243 -1.22896964 6 2.65055367 -0.86554694 -0.25678015 1 3.06421244 -2.75432132 0.41835952 1 6.39319655 0.03627045 -1.38002353 1 5.30265788 4.32558571 -2.87946555 35 0.69829899 7.43897756 -3.11582998 7 -2.89583527 3.49750996 -0.71647034 1 -3.33391229 5.27502270 -1.30353259 1 -4.33207628 2.40150240 -0.06779041 35 -2.13776203 -2.41502527 -2.03549904 1 -0.69761622 -0.24457237 1.91151985 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.142733D+01 0.362791D+01 0.121014D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.142733D+01 0.362791D+01 0.121014D+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 0.137738D+03 0.204106D+02 0.227099D+02 aniso 0.100966D+03 0.149616D+02 0.166470D+02 xx 0.159325D+03 0.236095D+02 0.262691D+02 yx -0.265735D+01 -0.393778D+00 -0.438137D+00 yy 0.177541D+03 0.263088D+02 0.292725D+02 zx -0.512351D+01 -0.759226D+00 -0.844753D+00 zy -0.213344D+02 -0.316143D+01 -0.351756D+01 zz 0.763468D+02 0.113134D+02 0.125879D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C6H6Br2N1(1+)\BESSELMAN\14-J an-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C6H6NBr2(+1) ortho arenium from ortho-bromoaniline in water \\1,1\C,-0.0058300876,0.0154421919,-0.0006948321\C,-0.0050253994,-0.00 6590551,1.5114922014\C,1.2461636609,0.0503339035,2.1979021671\C,2.4162 106882,0.1256014158,1.4949008303\C,2.4612465422,0.1405954121,0.0550372 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ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 25 minutes 2.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 6.0 seconds. File lengths (MBytes): RWF= 119 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 08:43:08 2021.