Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556779/Gau-14272.inp" -scrdir="/scratch/webmo-13362/556779/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 14273. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ C6H7NBr(+1) meta-brominated arenium cation ------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 N 5 B7 4 A6 3 D5 0 H 8 B8 5 A7 4 D6 0 H 8 B9 5 A8 4 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 3 A11 4 D10 0 Br 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.47149 B2 1.37361 B3 1.40418 B4 1.43125 B5 1.39131 B6 1.08573 B7 1.35594 B8 1.0091 B9 1.0095 B10 1.0885 B11 1.0848 B12 1.08472 B13 2.03863 B14 1.09488 A1 119.65076 A2 119.89688 A3 124.05469 A4 116.59193 A5 120.9624 A6 120.11739 A7 121.76655 A8 121.43968 A9 118.0532 A10 120.89195 A11 122.13322 A12 101.73769 A13 113.05904 D1 0.10179 D2 0.05599 D3 -0.01682 D4 -179.85668 D5 -179.94802 D6 0.00951 D7 178.81649 D8 -179.35174 D9 -179.2154 D10 179.53944 D11 115.5961 D12 -135.46472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 estimate D2E/DX2 ! ! R2 R(1,6) 1.4638 estimate D2E/DX2 ! ! R3 R(1,14) 2.0386 estimate D2E/DX2 ! ! R4 R(1,15) 1.0949 estimate D2E/DX2 ! ! R5 R(2,3) 1.3736 estimate D2E/DX2 ! ! R6 R(2,13) 1.0847 estimate D2E/DX2 ! ! R7 R(3,4) 1.4042 estimate D2E/DX2 ! ! R8 R(3,12) 1.0848 estimate D2E/DX2 ! ! R9 R(4,5) 1.4313 estimate D2E/DX2 ! ! R10 R(4,11) 1.0885 estimate D2E/DX2 ! ! R11 R(5,6) 1.3913 estimate D2E/DX2 ! ! R12 R(5,8) 1.3559 estimate D2E/DX2 ! ! R13 R(6,7) 1.0857 estimate D2E/DX2 ! ! R14 R(8,9) 1.0091 estimate D2E/DX2 ! ! R15 R(8,10) 1.0095 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.0703 estimate D2E/DX2 ! ! A2 A(2,1,14) 101.7377 estimate D2E/DX2 ! ! A3 A(2,1,15) 113.059 estimate D2E/DX2 ! ! A4 A(6,1,14) 106.3435 estimate D2E/DX2 ! ! A5 A(6,1,15) 113.0516 estimate D2E/DX2 ! ! A6 A(14,1,15) 102.2811 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.6508 estimate D2E/DX2 ! ! A8 A(1,2,13) 118.2137 estimate D2E/DX2 ! ! A9 A(3,2,13) 122.1332 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.8969 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.892 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.2077 estimate D2E/DX2 ! ! A13 A(3,4,5) 124.0547 estimate D2E/DX2 ! ! A14 A(3,4,11) 118.0532 estimate D2E/DX2 ! ! A15 A(5,4,11) 117.8896 estimate D2E/DX2 ! ! A16 A(4,5,6) 116.5919 estimate D2E/DX2 ! ! A17 A(4,5,8) 120.1174 estimate D2E/DX2 ! ! A18 A(6,5,8) 123.2906 estimate D2E/DX2 ! ! A19 A(1,6,5) 121.7347 estimate D2E/DX2 ! ! A20 A(1,6,7) 117.3021 estimate D2E/DX2 ! ! A21 A(5,6,7) 120.9624 estimate D2E/DX2 ! ! A22 A(5,8,9) 121.7666 estimate D2E/DX2 ! ! A23 A(5,8,10) 121.4397 estimate D2E/DX2 ! ! A24 A(9,8,10) 116.7837 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2861 estimate D2E/DX2 ! ! D2 D(6,1,2,13) -179.7457 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 115.5961 estimate D2E/DX2 ! ! D4 D(14,1,2,13) -63.8635 estimate D2E/DX2 ! ! D5 D(15,1,2,3) -135.4647 estimate D2E/DX2 ! ! D6 D(15,1,2,13) 45.0757 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.3316 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -179.9819 estimate D2E/DX2 ! ! D9 D(14,1,6,5) -113.0368 estimate D2E/DX2 ! ! D10 D(14,1,6,7) 66.6497 estimate D2E/DX2 ! ! D11 D(15,1,6,5) 135.5133 estimate D2E/DX2 ! ! D12 D(15,1,6,7) -44.8001 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.1018 estimate D2E/DX2 ! ! D14 D(1,2,3,12) -179.2154 estimate D2E/DX2 ! ! D15 D(13,2,3,4) 179.5394 estimate D2E/DX2 ! ! D16 D(13,2,3,12) 0.2222 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.056 estimate D2E/DX2 ! ! D18 D(2,3,4,11) -179.3517 estimate D2E/DX2 ! ! D19 D(12,3,4,5) 179.3847 estimate D2E/DX2 ! ! D20 D(12,3,4,11) -0.023 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.0168 estimate D2E/DX2 ! ! D22 D(3,4,5,8) -179.948 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 179.3918 estimate D2E/DX2 ! ! D24 D(11,4,5,8) -0.5394 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -0.1815 estimate D2E/DX2 ! ! D26 D(4,5,6,7) -179.8567 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 179.7473 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0721 estimate D2E/DX2 ! ! D29 D(4,5,8,9) 0.0095 estimate D2E/DX2 ! ! D30 D(4,5,8,10) 178.8165 estimate D2E/DX2 ! ! D31 D(6,5,8,9) -179.9169 estimate D2E/DX2 ! ! D32 D(6,5,8,10) -1.1099 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 1.471489 3 6 0 1.193741 0.000000 2.151028 4 6 0 2.404213 0.002163 1.439362 5 6 0 2.494138 0.005606 0.010943 6 6 0 1.291592 0.006449 -0.688793 7 1 0 1.277035 0.006681 -1.774424 8 7 0 3.707455 0.006452 -0.594394 9 1 0 4.565840 0.004565 -0.063868 10 1 0 3.794187 -0.008926 -1.600043 11 1 0 3.332342 -0.008768 2.007939 12 1 0 1.217282 -0.012747 3.235498 13 1 0 -0.955801 -0.009015 1.984303 14 35 0 -0.862320 -1.800115 -0.414721 15 1 0 -0.718096 0.706541 -0.428843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471489 0.000000 3 C 2.460069 1.373605 0.000000 4 C 2.802143 2.404429 1.404178 0.000000 5 C 2.494169 2.890320 2.504202 1.431251 0.000000 6 C 1.463792 2.516956 2.841513 2.401455 1.391312 7 H 2.186194 3.488096 3.926341 3.405725 2.160758 8 N 3.754806 4.244189 3.722384 2.415496 1.355939 9 H 4.566289 4.817078 4.034456 2.632934 2.073053 10 H 4.117775 4.881623 4.564310 3.342174 2.070172 11 H 3.890553 3.375257 2.143400 1.088496 2.165822 12 H 3.456933 2.143284 1.084801 2.152936 3.468206 13 H 2.202520 1.084719 2.156018 3.403936 3.974474 14 Br 2.038627 2.746233 3.748448 4.166061 3.835052 15 H 1.094883 2.150842 3.287865 3.706096 3.317103 6 7 8 9 10 6 C 0.000000 7 H 1.085728 0.000000 8 N 2.417707 2.701742 0.000000 9 H 3.333353 3.707053 1.009102 0.000000 10 H 2.663381 2.523233 1.009499 1.719146 0.000000 11 H 3.381902 4.304741 2.629274 2.411241 3.637422 12 H 3.925041 5.010316 4.568304 4.700953 5.479316 13 H 3.492342 4.371936 5.328778 5.889288 5.950624 14 Br 2.824557 3.112899 4.917195 5.731046 5.128002 15 H 2.143956 2.506180 4.483641 5.342842 4.716387 11 12 13 14 15 11 H 0.000000 12 H 2.445484 0.000000 13 H 4.288209 2.507548 0.000000 14 Br 5.164629 4.565471 2.995344 0.000000 15 H 4.780756 4.206003 2.528200 2.510841 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.266651 0.224062 0.901965 2 6 0 0.009421 1.592853 0.427072 3 6 0 -1.172670 1.879875 -0.210949 4 6 0 -2.127375 0.868439 -0.403954 5 6 0 -1.959218 -0.485505 0.028524 6 6 0 -0.766107 -0.788578 0.676893 7 1 0 -0.563460 -1.794180 1.032568 8 7 0 -2.934492 -1.399153 -0.200952 9 1 0 -3.791031 -1.154225 -0.674912 10 1 0 -2.829498 -2.363166 0.079660 11 1 0 -3.048894 1.126556 -0.922608 12 1 0 -1.377866 2.878970 -0.580403 13 1 0 0.774920 2.344144 0.588901 14 35 0 1.862522 -0.319527 -0.244206 15 1 0 0.684801 0.192522 1.913362 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7320539 0.8677426 0.7177856 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 548.7581179867 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 0.266651 0.224062 0.901965 2 C 2 1.9255 1.100 0.009421 1.592853 0.427072 3 C 3 1.9255 1.100 -1.172670 1.879875 -0.210949 4 C 4 1.9255 1.100 -2.127375 0.868439 -0.403954 5 C 5 1.9255 1.100 -1.959218 -0.485505 0.028524 6 C 6 1.9255 1.100 -0.766107 -0.788578 0.676893 7 H 7 1.4430 1.100 -0.563460 -1.794180 1.032568 8 N 8 1.8300 1.100 -2.934492 -1.399153 -0.200952 9 H 9 1.4430 1.100 -3.791031 -1.154225 -0.674912 10 H 10 1.4430 1.100 -2.829498 -2.363166 0.079660 11 H 11 1.4430 1.100 -3.048894 1.126556 -0.922608 12 H 12 1.4430 1.100 -1.377866 2.878970 -0.580403 13 H 13 1.4430 1.100 0.774920 2.344144 0.588901 14 Br 14 2.0945 1.100 1.862522 -0.319527 -0.244206 15 H 15 1.4430 1.100 0.684801 0.192522 1.913362 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.84D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 5838075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1394. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1390 1260. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1394. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1369 1242. Error on total polarization charges = 0.00630 SCF Done: E(RB3LYP) = -2859.08637365 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0066 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.94736 -61.90893 -56.43046 -56.42551 -56.42547 Alpha occ. eigenvalues -- -14.37623 -10.29899 -10.29349 -10.28469 -10.27669 Alpha occ. eigenvalues -- -10.26062 -10.25088 -8.61955 -6.57544 -6.55947 Alpha occ. eigenvalues -- -6.55935 -2.69051 -2.68619 -2.68608 -2.67337 Alpha occ. eigenvalues -- -2.67337 -0.96729 -0.90864 -0.83642 -0.79464 Alpha occ. eigenvalues -- -0.76204 -0.67421 -0.66081 -0.58056 -0.55923 Alpha occ. eigenvalues -- -0.54257 -0.50215 -0.48939 -0.48074 -0.45514 Alpha occ. eigenvalues -- -0.42427 -0.40857 -0.39714 -0.35070 -0.31641 Alpha occ. eigenvalues -- -0.31210 -0.24880 Alpha virt. eigenvalues -- -0.17579 -0.04322 -0.03413 0.06152 0.07388 Alpha virt. eigenvalues -- 0.08786 0.10804 0.12718 0.13652 0.15054 Alpha virt. eigenvalues -- 0.15697 0.18205 0.21119 0.24984 0.26372 Alpha virt. eigenvalues -- 0.28665 0.31542 0.37916 0.39222 0.42034 Alpha virt. eigenvalues -- 0.42420 0.44016 0.45098 0.46101 0.47550 Alpha virt. eigenvalues -- 0.49031 0.49284 0.50571 0.52971 0.54542 Alpha virt. eigenvalues -- 0.55129 0.55770 0.56048 0.57021 0.59425 Alpha virt. eigenvalues -- 0.60044 0.65190 0.68673 0.71709 0.73751 Alpha virt. eigenvalues -- 0.76305 0.79498 0.80924 0.81634 0.83003 Alpha virt. eigenvalues -- 0.85501 0.86827 0.87876 0.89421 0.92553 Alpha virt. eigenvalues -- 0.94998 0.97937 1.04158 1.04430 1.08064 Alpha virt. eigenvalues -- 1.11561 1.20280 1.21251 1.27266 1.29900 Alpha virt. eigenvalues -- 1.36136 1.41549 1.42299 1.42534 1.49735 Alpha virt. eigenvalues -- 1.52816 1.56290 1.62955 1.67295 1.70789 Alpha virt. eigenvalues -- 1.72335 1.82325 1.83199 1.87401 1.89220 Alpha virt. eigenvalues -- 1.91455 1.93816 1.97275 2.02808 2.06539 Alpha virt. eigenvalues -- 2.10547 2.16544 2.19838 2.22096 2.24401 Alpha virt. eigenvalues -- 2.31170 2.41751 2.42678 2.48341 2.52385 Alpha virt. eigenvalues -- 2.53888 2.61355 2.61953 2.67306 2.76326 Alpha virt. eigenvalues -- 2.79914 3.06569 3.24848 3.82217 4.01459 Alpha virt. eigenvalues -- 4.08195 4.13480 4.29194 4.33742 4.63843 Alpha virt. eigenvalues -- 8.59121 73.09864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.142671 0.340817 -0.025409 -0.042998 -0.000145 0.359153 2 C 0.340817 4.952936 0.555644 -0.020416 -0.026582 -0.050899 3 C -0.025409 0.555644 4.799701 0.494344 -0.021996 -0.027566 4 C -0.042998 -0.020416 0.494344 4.978399 0.460734 -0.035465 5 C -0.000145 -0.026582 -0.021996 0.460734 4.371689 0.539698 6 C 0.359153 -0.050899 -0.027566 -0.035465 0.539698 5.099223 7 H -0.039198 0.003639 0.000043 0.005155 -0.026518 0.359587 8 N 0.004874 -0.000047 0.005192 -0.065811 0.351388 -0.080833 9 H -0.000135 0.000015 -0.000030 -0.005491 -0.018181 0.004507 10 H -0.000009 0.000008 -0.000112 0.004312 -0.018727 -0.005222 11 H 0.000061 0.004667 -0.033070 0.354268 -0.035366 0.005490 12 H 0.004676 -0.038221 0.372382 -0.034236 0.003472 -0.000057 13 H -0.040285 0.365506 -0.026608 0.004038 0.000304 0.003489 14 Br 0.213780 -0.028168 0.000895 -0.002017 0.000728 -0.045505 15 H 0.355837 -0.028983 0.002023 0.000160 0.000975 -0.028579 7 8 9 10 11 12 1 C -0.039198 0.004874 -0.000135 -0.000009 0.000061 0.004676 2 C 0.003639 -0.000047 0.000015 0.000008 0.004667 -0.038221 3 C 0.000043 0.005192 -0.000030 -0.000112 -0.033070 0.372382 4 C 0.005155 -0.065811 -0.005491 0.004312 0.354268 -0.034236 5 C -0.026518 0.351388 -0.018181 -0.018727 -0.035366 0.003472 6 C 0.359587 -0.080833 0.004507 -0.005222 0.005490 -0.000057 7 H 0.473517 -0.006120 -0.000052 0.003617 -0.000110 0.000007 8 N -0.006120 6.979145 0.319550 0.320963 -0.006297 -0.000059 9 H -0.000052 0.319550 0.331543 -0.020853 0.004280 -0.000007 10 H 0.003617 0.320963 -0.020853 0.331663 -0.000065 0.000002 11 H -0.000110 -0.006297 0.004280 -0.000065 0.472699 -0.004886 12 H 0.000007 -0.000059 -0.000007 0.000002 -0.004886 0.480006 13 H -0.000079 0.000002 -0.000000 -0.000000 -0.000109 -0.003992 14 Br 0.000198 -0.000056 0.000003 -0.000008 -0.000005 -0.000218 15 H -0.002729 -0.000056 0.000002 -0.000004 0.000009 -0.000113 13 14 15 1 C -0.040285 0.213780 0.355837 2 C 0.365506 -0.028168 -0.028983 3 C -0.026608 0.000895 0.002023 4 C 0.004038 -0.002017 0.000160 5 C 0.000304 0.000728 0.000975 6 C 0.003489 -0.045505 -0.028579 7 H -0.000079 0.000198 -0.002729 8 N 0.000002 -0.000056 -0.000056 9 H -0.000000 0.000003 0.000002 10 H -0.000000 -0.000008 -0.000004 11 H -0.000109 -0.000005 0.000009 12 H -0.003992 -0.000218 -0.000113 13 H 0.457623 -0.000616 -0.002268 14 Br -0.000616 34.890686 -0.030000 15 H -0.002268 -0.030000 0.440688 Mulliken charges: 1 1 C -0.273690 2 C -0.029918 3 C -0.095435 4 C -0.094975 5 C 0.418528 6 C -0.097021 7 H 0.229041 8 N -0.821834 9 H 0.384851 10 H 0.384438 11 H 0.238435 12 H 0.221244 13 H 0.242994 14 Br 0.000304 15 H 0.293038 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019348 2 C 0.213075 3 C 0.125809 4 C 0.143460 5 C 0.418528 6 C 0.132020 8 N -0.052546 14 Br 0.000304 Electronic spatial extent (au): = 1475.0748 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.1632 Y= 1.0358 Z= 1.1948 Tot= 7.3357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5660 YY= -40.1536 ZZ= -53.4285 XY= 4.0457 XZ= 5.8168 YZ= -1.5400 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.1500 YY= 1.5624 ZZ= -11.7124 XY= 4.0457 XZ= 5.8168 YZ= -1.5400 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.1047 YYY= -8.4631 ZZZ= -1.8812 XYY= -8.7497 XXY= -20.0145 XXZ= -25.9423 XZZ= 17.9318 YZZ= -3.6425 YYZ= -1.2507 XYZ= 6.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.5507 YYYY= -335.1792 ZZZZ= -127.5137 XXXY= 46.8990 XXXZ= 54.4837 YYYX= 28.4422 YYYZ= -12.6044 ZZZX= -2.1377 ZZZY= 1.9725 XXYY= -186.9111 XXZZ= -197.2726 YYZZ= -95.2467 XXYZ= 3.9100 YYXZ= 4.9031 ZZXY= -4.8406 N-N= 5.487581179867D+02 E-N=-7.881535962412D+03 KE= 2.840467670046D+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 0.001175994 0.000155955 -0.000513812 2 6 0.001065808 -0.000173863 0.003127542 3 6 -0.002604184 0.000427051 -0.000729113 4 6 0.001594493 -0.000173113 0.000159916 5 6 -0.000564855 0.000355659 -0.001291690 6 6 0.000999375 -0.000317104 -0.001066593 7 1 0.000096748 0.000206538 0.000745345 8 7 0.000162910 0.000090095 0.000196125 9 1 -0.000774656 0.000038060 0.000813564 10 1 -0.000844704 -0.000054307 0.000299386 11 1 -0.000733366 -0.000061778 -0.000562668 12 1 0.000029717 0.000128499 -0.000760284 13 1 0.000726749 0.000080950 -0.000299533 14 35 -0.000906649 -0.000448472 -0.000646889 15 1 0.000576620 -0.000254172 0.000528705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003127542 RMS 0.000869357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002738137 RMS 0.000628844 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 --- 0.01274 0.01595 0.01696 0.01828 0.01901 Eigenvalues --- 0.02001 0.02093 0.02253 0.02275 0.02276 Eigenvalues --- 0.04667 0.07663 0.12469 0.12863 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.17042 0.22000 0.22375 0.23465 0.25000 Eigenvalues --- 0.34254 0.34380 0.34987 0.35311 0.35420 Eigenvalues --- 0.35430 0.35619 0.39856 0.43421 0.45723 Eigenvalues --- 0.46057 0.46123 0.49393 0.53777 RFO step: Lambda=-1.56369098D-04 EMin= 1.27382897D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01043925 RMS(Int)= 0.00008736 Iteration 2 RMS(Cart)= 0.00009135 RMS(Int)= 0.00001443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78071 0.00129 0.00000 0.00355 0.00355 2.78426 R2 2.76617 -0.00000 0.00000 -0.00001 -0.00001 2.76616 R3 3.85245 0.00093 0.00000 0.00725 0.00725 3.85970 R4 2.06903 -0.00077 0.00000 -0.00223 -0.00223 2.06680 R5 2.59574 -0.00274 0.00000 -0.00551 -0.00551 2.59023 R6 2.04982 -0.00078 0.00000 -0.00221 -0.00221 2.04761 R7 2.65351 0.00028 0.00000 0.00062 0.00062 2.65413 R8 2.04998 -0.00076 0.00000 -0.00215 -0.00215 2.04783 R9 2.70467 -0.00040 0.00000 -0.00089 -0.00089 2.70378 R10 2.05696 -0.00092 0.00000 -0.00263 -0.00263 2.05433 R11 2.62920 -0.00145 0.00000 -0.00301 -0.00300 2.62620 R12 2.56235 -0.00189 0.00000 -0.00351 -0.00351 2.55884 R13 2.05173 -0.00075 0.00000 -0.00211 -0.00211 2.04962 R14 1.90693 -0.00024 0.00000 -0.00051 -0.00051 1.90641 R15 1.90768 -0.00036 0.00000 -0.00079 -0.00079 1.90689 A1 2.06071 0.00048 0.00000 0.00304 0.00302 2.06374 A2 1.77566 0.00044 0.00000 0.00664 0.00660 1.78226 A3 1.97325 -0.00048 0.00000 -0.00548 -0.00549 1.96776 A4 1.85604 0.00013 0.00000 0.00481 0.00477 1.86081 A5 1.97312 -0.00019 0.00000 -0.00352 -0.00352 1.96960 A6 1.78514 -0.00038 0.00000 -0.00417 -0.00416 1.78099 A7 2.08830 -0.00033 0.00000 -0.00192 -0.00195 2.08635 A8 2.06322 0.00025 0.00000 0.00156 0.00152 2.06474 A9 2.13163 0.00008 0.00000 0.00049 0.00045 2.13208 A10 2.09260 0.00013 0.00000 0.00032 0.00031 2.09291 A11 2.10996 -0.00001 0.00000 0.00018 0.00018 2.11015 A12 2.08057 -0.00012 0.00000 -0.00048 -0.00048 2.08008 A13 2.16516 0.00006 0.00000 0.00026 0.00026 2.16542 A14 2.06042 0.00008 0.00000 0.00054 0.00054 2.06096 A15 2.05756 -0.00013 0.00000 -0.00078 -0.00078 2.05678 A16 2.03491 0.00052 0.00000 0.00223 0.00223 2.03714 A17 2.09644 -0.00116 0.00000 -0.00469 -0.00470 2.09175 A18 2.15183 0.00064 0.00000 0.00247 0.00246 2.15429 A19 2.12467 -0.00086 0.00000 -0.00386 -0.00389 2.12078 A20 2.04731 0.00051 0.00000 0.00249 0.00244 2.04975 A21 2.11119 0.00035 0.00000 0.00146 0.00141 2.11261 A22 2.12523 -0.00087 0.00000 -0.00542 -0.00542 2.11981 A23 2.11952 -0.00035 0.00000 -0.00220 -0.00220 2.11732 A24 2.03826 0.00122 0.00000 0.00760 0.00760 2.04586 D1 -0.00499 -0.00008 0.00000 0.01365 0.01365 0.00866 D2 -3.13715 -0.00029 0.00000 -0.00191 -0.00191 -3.13906 D3 2.01753 0.00063 0.00000 0.02568 0.02570 2.04323 D4 -1.11463 0.00041 0.00000 0.01012 0.01014 -1.10449 D5 -2.36431 0.00025 0.00000 0.02234 0.02234 -2.34196 D6 0.78672 0.00003 0.00000 0.00678 0.00678 0.79350 D7 0.00579 0.00013 0.00000 -0.01214 -0.01213 -0.00634 D8 -3.14128 0.00038 0.00000 0.00431 0.00432 -3.13696 D9 -1.97286 -0.00078 0.00000 -0.02557 -0.02558 -1.99844 D10 1.16326 -0.00053 0.00000 -0.00912 -0.00913 1.15413 D11 2.36515 -0.00032 0.00000 -0.02166 -0.02165 2.34350 D12 -0.78191 -0.00007 0.00000 -0.00521 -0.00521 -0.78712 D13 0.00178 -0.00006 0.00000 -0.00958 -0.00957 -0.00779 D14 -3.12790 -0.00012 0.00000 -0.01106 -0.01105 -3.13895 D15 3.13355 0.00017 0.00000 0.00661 0.00663 3.14018 D16 0.00388 0.00010 0.00000 0.00514 0.00514 0.00902 D17 0.00098 0.00014 0.00000 0.00361 0.00362 0.00460 D18 -3.13028 -0.00000 0.00000 0.00039 0.00039 -3.12989 D19 3.13085 0.00021 0.00000 0.00507 0.00508 3.13593 D20 -0.00040 0.00006 0.00000 0.00185 0.00185 0.00145 D21 -0.00029 -0.00009 0.00000 -0.00176 -0.00177 -0.00206 D22 -3.14069 -0.00019 0.00000 -0.00460 -0.00460 3.13790 D23 3.13098 0.00006 0.00000 0.00146 0.00146 3.13244 D24 -0.00941 -0.00004 0.00000 -0.00137 -0.00137 -0.01078 D25 -0.00317 -0.00005 0.00000 0.00624 0.00623 0.00306 D26 -3.13909 -0.00031 0.00000 -0.01081 -0.01081 3.13328 D27 3.13718 0.00006 0.00000 0.00917 0.00917 -3.13684 D28 0.00126 -0.00020 0.00000 -0.00788 -0.00787 -0.00662 D29 0.00017 0.00001 0.00000 -0.00040 -0.00040 -0.00024 D30 3.12094 -0.00000 0.00000 -0.00101 -0.00101 3.11992 D31 -3.14014 -0.00010 0.00000 -0.00344 -0.00344 3.13961 D32 -0.01937 -0.00011 0.00000 -0.00405 -0.00405 -0.02342 Item Value Threshold Converged? Maximum Force 0.002738 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.050816 0.001800 NO RMS Displacement 0.010444 0.001200 NO Predicted change in Energy=-7.860218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003255 -0.006877 0.001132 2 6 0 0.003097 -0.009558 1.474496 3 6 0 1.195505 0.000063 2.150413 4 6 0 2.405184 0.002886 1.436761 5 6 0 2.493310 0.001717 0.008701 6 6 0 1.292846 -0.005050 -0.691420 7 1 0 1.277793 0.001378 -1.775908 8 7 0 3.707022 0.009003 -0.591623 9 1 0 4.560415 0.015508 -0.053651 10 1 0 3.795123 -0.010327 -1.596665 11 1 0 3.333309 -0.000651 2.002774 12 1 0 1.221200 -0.004133 3.233763 13 1 0 -0.950986 -0.013325 1.988103 14 35 0 -0.889211 -1.792514 -0.430914 15 1 0 -0.706254 0.710768 -0.420489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473366 0.000000 3 C 2.457827 1.370690 0.000000 4 C 2.798283 2.402415 1.404503 0.000000 5 C 2.490081 2.889609 2.504243 1.430777 0.000000 6 C 1.463788 2.520846 2.843504 2.401357 1.389723 7 H 2.186867 3.491432 3.927183 3.404740 2.159238 8 N 3.750933 4.241256 3.718408 2.410221 1.354082 9 H 4.557544 4.806767 4.022531 2.620403 2.068091 10 H 4.114758 4.879702 4.560561 3.336732 2.066897 11 H 3.885340 3.371865 2.142897 1.087106 2.163777 12 H 3.454461 2.139819 1.083663 2.151995 3.466890 13 H 2.204240 1.083550 2.152660 3.401193 3.972585 14 Br 2.042463 2.757849 3.771288 4.191026 3.854085 15 H 1.093701 2.147793 3.275870 3.692089 3.305173 6 7 8 9 10 6 C 0.000000 7 H 1.084611 0.000000 8 N 2.416278 2.702543 0.000000 9 H 3.329291 3.707017 1.008830 0.000000 10 H 2.660994 2.523730 1.009081 1.722565 0.000000 11 H 3.379673 4.301579 2.621192 2.394772 3.628956 12 H 3.925837 5.009994 4.562134 4.685919 5.473404 13 H 3.494953 4.374409 5.324709 5.877511 5.947783 14 Br 2.832713 3.118166 4.939296 5.754102 5.145692 15 H 2.140608 2.505362 4.471998 5.325013 4.708053 11 12 13 14 15 11 H 0.000000 12 H 2.444658 0.000000 13 H 4.284339 2.504026 0.000000 14 Br 5.192618 4.591513 3.003493 0.000000 15 H 4.764073 4.192818 2.526958 2.509980 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.259852 0.222987 0.887212 2 6 0 -0.003560 1.593808 0.415756 3 6 0 -1.191661 1.878036 -0.205874 4 6 0 -2.142705 0.862359 -0.397043 5 6 0 -1.964224 -0.492748 0.025985 6 6 0 -0.765784 -0.796529 0.660641 7 1 0 -0.560233 -1.800138 1.016868 8 7 0 -2.941078 -1.403129 -0.198738 9 1 0 -3.800972 -1.149323 -0.661234 10 1 0 -2.831001 -2.368513 0.073587 11 1 0 -3.070053 1.118293 -0.903325 12 1 0 -1.407422 2.877984 -0.563474 13 1 0 0.756025 2.348695 0.580859 14 35 0 1.876592 -0.314526 -0.239238 15 1 0 0.668988 0.195837 1.901141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7487765 0.8600329 0.7113544 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 547.8724281178 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 0.259852 0.222987 0.887212 2 C 2 1.9255 1.100 -0.003560 1.593808 0.415756 3 C 3 1.9255 1.100 -1.191661 1.878036 -0.205874 4 C 4 1.9255 1.100 -2.142705 0.862359 -0.397043 5 C 5 1.9255 1.100 -1.964224 -0.492748 0.025985 6 C 6 1.9255 1.100 -0.765784 -0.796529 0.660641 7 H 7 1.4430 1.100 -0.560233 -1.800138 1.016868 8 N 8 1.8300 1.100 -2.941078 -1.403129 -0.198738 9 H 9 1.4430 1.100 -3.800972 -1.149323 -0.661234 10 H 10 1.4430 1.100 -2.831001 -2.368513 0.073587 11 H 11 1.4430 1.100 -3.070053 1.118293 -0.903325 12 H 12 1.4430 1.100 -1.407422 2.877984 -0.563474 13 H 13 1.4430 1.100 0.756025 2.348695 0.580859 14 Br 14 2.0945 1.100 1.876592 -0.314526 -0.239238 15 H 15 1.4430 1.100 0.668988 0.195837 1.901141 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.79D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000455 0.000378 -0.001765 Ang= -0.21 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= 5838075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1369. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1382 1231. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 409. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1381 1243. Error on total polarization charges = 0.00629 SCF Done: E(RB3LYP) = -2859.08646012 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000536886 -0.001594769 0.000234483 2 6 0.000165513 0.000729289 0.000062867 3 6 -0.000483569 0.000141927 -0.000044179 4 6 0.000258477 -0.000125660 0.000071534 5 6 -0.000182843 0.000314354 -0.000079624 6 6 -0.000438548 0.000219085 0.000005791 7 1 -0.000045216 -0.000125771 0.000023775 8 7 0.000695209 -0.000007743 -0.000224987 9 1 -0.000141820 -0.000023143 0.000150580 10 1 -0.000122896 -0.000039555 0.000027108 11 1 0.000031097 -0.000027484 0.000006074 12 1 0.000110096 -0.000039282 0.000099609 13 1 -0.000078678 -0.000277353 -0.000142467 14 35 -0.000146944 0.000520984 -0.000296029 15 1 -0.000156765 0.000335121 0.000105467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001594769 RMS 0.000347783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457595 RMS 0.000167537 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= -8.65D-05 DEPred=-7.86D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.34D-02 DXNew= 5.0454D-01 1.9019D-01 Trust test= 1.10D+00 RLast= 6.34D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01000 0.01594 0.01798 0.01829 0.01917 Eigenvalues --- 0.02001 0.02103 0.02255 0.02271 0.02279 Eigenvalues --- 0.04251 0.06809 0.12395 0.13352 0.15602 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16237 Eigenvalues --- 0.17143 0.22000 0.22551 0.23642 0.24744 Eigenvalues --- 0.34283 0.34742 0.35139 0.35331 0.35418 Eigenvalues --- 0.35575 0.36447 0.39917 0.43405 0.45770 Eigenvalues --- 0.46077 0.46125 0.50416 0.57037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.20094132D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64372 -0.64372 Iteration 1 RMS(Cart)= 0.00776584 RMS(Int)= 0.00005237 Iteration 2 RMS(Cart)= 0.00004881 RMS(Int)= 0.00001501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78426 -0.00011 0.00228 -0.00205 0.00023 2.78449 R2 2.76616 -0.00022 -0.00000 -0.00088 -0.00088 2.76528 R3 3.85970 -0.00032 0.00467 -0.00619 -0.00152 3.85817 R4 2.06680 0.00027 -0.00144 0.00195 0.00051 2.06731 R5 2.59023 -0.00010 -0.00355 0.00210 -0.00145 2.58878 R6 2.04761 0.00000 -0.00142 0.00095 -0.00047 2.04715 R7 2.65413 0.00028 0.00040 0.00061 0.00100 2.65513 R8 2.04783 0.00010 -0.00138 0.00128 -0.00010 2.04773 R9 2.70378 0.00016 -0.00058 0.00101 0.00043 2.70420 R10 2.05433 0.00003 -0.00169 0.00123 -0.00046 2.05388 R11 2.62620 0.00023 -0.00193 0.00192 -0.00001 2.62619 R12 2.55884 0.00041 -0.00226 0.00245 0.00020 2.55904 R13 2.04962 -0.00002 -0.00136 0.00082 -0.00054 2.04908 R14 1.90641 -0.00005 -0.00033 0.00009 -0.00024 1.90617 R15 1.90689 -0.00003 -0.00051 0.00026 -0.00025 1.90663 A1 2.06374 0.00013 0.00195 -0.00027 0.00165 2.06539 A2 1.78226 0.00043 0.00425 0.00358 0.00779 1.79005 A3 1.96776 -0.00030 -0.00353 -0.00227 -0.00581 1.96195 A4 1.86081 0.00000 0.00307 0.00124 0.00425 1.86506 A5 1.96960 0.00001 -0.00227 -0.00031 -0.00259 1.96701 A6 1.78099 -0.00025 -0.00268 -0.00132 -0.00396 1.77702 A7 2.08635 0.00002 -0.00126 0.00055 -0.00072 2.08562 A8 2.06474 -0.00017 0.00098 -0.00173 -0.00078 2.06397 A9 2.13208 0.00015 0.00029 0.00124 0.00150 2.13358 A10 2.09291 -0.00003 0.00020 -0.00028 -0.00008 2.09282 A11 2.11015 0.00013 0.00012 0.00091 0.00103 2.11118 A12 2.08008 -0.00010 -0.00031 -0.00066 -0.00097 2.07912 A13 2.16542 -0.00004 0.00017 -0.00002 0.00014 2.16557 A14 2.06096 0.00004 0.00035 -0.00014 0.00021 2.06117 A15 2.05678 -0.00000 -0.00050 0.00014 -0.00036 2.05643 A16 2.03714 -0.00010 0.00144 -0.00135 0.00009 2.03723 A17 2.09175 -0.00017 -0.00302 0.00110 -0.00193 2.08982 A18 2.15429 0.00027 0.00159 0.00026 0.00184 2.15613 A19 2.12078 0.00001 -0.00251 0.00139 -0.00114 2.11964 A20 2.04975 -0.00006 0.00157 -0.00130 0.00024 2.04999 A21 2.11261 0.00005 0.00091 -0.00003 0.00085 2.11346 A22 2.11981 -0.00017 -0.00349 0.00099 -0.00250 2.11731 A23 2.11732 -0.00004 -0.00141 0.00063 -0.00078 2.11654 A24 2.04586 0.00021 0.00489 -0.00166 0.00323 2.04909 D1 0.00866 -0.00014 0.00879 -0.00250 0.00629 0.01494 D2 -3.13906 -0.00005 -0.00123 0.00761 0.00638 -3.13269 D3 2.04323 0.00023 0.01654 0.00144 0.01801 2.06124 D4 -1.10449 0.00032 0.00652 0.01155 0.01810 -1.08639 D5 -2.34196 0.00005 0.01438 0.00094 0.01531 -2.32666 D6 0.79350 0.00014 0.00436 0.01105 0.01540 0.80890 D7 -0.00634 0.00017 -0.00781 0.00159 -0.00621 -0.01255 D8 -3.13696 0.00017 0.00278 -0.00494 -0.00215 -3.13911 D9 -1.99844 -0.00045 -0.01647 -0.00370 -0.02018 -2.01862 D10 1.15413 -0.00046 -0.00588 -0.01023 -0.01612 1.13801 D11 2.34350 -0.00016 -0.01394 -0.00269 -0.01662 2.32688 D12 -0.78712 -0.00016 -0.00335 -0.00922 -0.01256 -0.79968 D13 -0.00779 0.00003 -0.00616 0.00244 -0.00370 -0.01148 D14 -3.13895 0.00007 -0.00711 0.00554 -0.00156 -3.14051 D15 3.14018 -0.00006 0.00427 -0.00806 -0.00378 3.13640 D16 0.00902 -0.00003 0.00331 -0.00497 -0.00165 0.00737 D17 0.00460 0.00007 0.00233 -0.00149 0.00084 0.00544 D18 -3.12989 0.00002 0.00025 0.00111 0.00136 -3.12853 D19 3.13593 0.00003 0.00327 -0.00453 -0.00124 3.13469 D20 0.00145 -0.00001 0.00119 -0.00192 -0.00073 0.00072 D21 -0.00206 -0.00004 -0.00114 0.00052 -0.00062 -0.00268 D22 3.13790 -0.00003 -0.00296 0.00509 0.00212 3.14002 D23 3.13244 0.00000 0.00094 -0.00208 -0.00113 3.13131 D24 -0.01078 0.00002 -0.00088 0.00249 0.00161 -0.00918 D25 0.00306 -0.00008 0.00401 -0.00061 0.00339 0.00645 D26 3.13328 -0.00008 -0.00696 0.00614 -0.00082 3.13246 D27 -3.13684 -0.00009 0.00590 -0.00536 0.00054 -3.13630 D28 -0.00662 -0.00009 -0.00507 0.00140 -0.00367 -0.01029 D29 -0.00024 0.00000 -0.00026 -0.00114 -0.00140 -0.00164 D30 3.11992 -0.00005 -0.00065 -0.00354 -0.00419 3.11573 D31 3.13961 0.00002 -0.00221 0.00375 0.00154 3.14114 D32 -0.02342 -0.00003 -0.00260 0.00135 -0.00126 -0.02467 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.034680 0.001800 NO RMS Displacement 0.007761 0.001200 NO Predicted change in Energy=-2.110891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004809 -0.011899 0.002563 2 6 0 0.004495 -0.014493 1.476051 3 6 0 1.196571 0.002000 2.150865 4 6 0 2.406223 0.007206 1.436136 5 6 0 2.493637 0.002686 0.007812 6 6 0 1.292918 -0.010826 -0.691763 7 1 0 1.276451 -0.006528 -1.775956 8 7 0 3.708280 0.010189 -0.590855 9 1 0 4.559433 0.020369 -0.049635 10 1 0 3.797101 -0.015074 -1.595567 11 1 0 3.334641 0.007856 2.001215 12 1 0 1.224037 -0.000504 3.234125 13 1 0 -0.949790 -0.023783 1.988690 14 35 0 -0.907563 -1.782718 -0.444811 15 1 0 -0.699634 0.714405 -0.413393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473490 0.000000 3 C 2.456764 1.369923 0.000000 4 C 2.796836 2.402158 1.405035 0.000000 5 C 2.488877 2.889956 2.505006 1.431004 0.000000 6 C 1.463324 2.521798 2.844289 2.401610 1.389718 7 H 2.186375 3.491917 3.927642 3.405013 2.159504 8 N 3.750778 4.241548 3.718303 2.409161 1.354185 9 H 4.555038 4.803789 4.018878 2.616104 2.066670 10 H 4.115278 4.880440 4.560570 3.335606 2.066437 11 H 3.883656 3.371375 2.143309 1.086864 2.163555 12 H 3.453931 2.139697 1.083611 2.151833 3.467129 13 H 2.203656 1.083303 2.152633 3.401338 3.972627 14 Br 2.041657 2.765534 3.788155 4.209866 3.867905 15 H 1.093973 2.144082 3.267802 3.683374 3.298627 6 7 8 9 10 6 C 0.000000 7 H 1.084326 0.000000 8 N 2.417561 2.705280 0.000000 9 H 3.329178 3.709297 1.008704 0.000000 10 H 2.662295 2.527112 1.008947 1.724040 0.000000 11 H 3.379514 4.301555 2.618862 2.388777 3.626464 12 H 3.926506 5.010359 4.560926 4.680639 5.472366 13 H 3.494959 4.373672 5.324737 5.874373 5.948105 14 Br 2.835965 3.113954 4.953973 5.770210 5.155838 15 H 2.138624 2.506239 4.467339 5.317123 4.706411 11 12 13 14 15 11 H 0.000000 12 H 2.444337 0.000000 13 H 4.284566 2.505429 0.000000 14 Br 5.213971 4.610268 3.002925 0.000000 15 H 4.754463 4.185211 2.525372 2.505961 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.257532 0.223660 0.874054 2 6 0 -0.011784 1.594999 0.407073 3 6 0 -1.205603 1.877757 -0.202463 4 6 0 -2.155181 0.859249 -0.389723 5 6 0 -1.968891 -0.497099 0.026674 6 6 0 -0.764048 -0.799730 0.649638 7 1 0 -0.551983 -1.803351 1.001116 8 7 0 -2.945189 -1.408516 -0.196886 9 1 0 -3.807838 -1.151674 -0.652248 10 1 0 -2.829390 -2.375415 0.067064 11 1 0 -3.087173 1.113600 -0.887690 12 1 0 -1.428048 2.877679 -0.555855 13 1 0 0.748880 2.349691 0.566370 14 35 0 1.885656 -0.311569 -0.235498 15 1 0 0.661764 0.200973 1.890351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7592693 0.8549792 0.7068005 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 547.3043452167 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 0.257532 0.223660 0.874054 2 C 2 1.9255 1.100 -0.011784 1.594999 0.407073 3 C 3 1.9255 1.100 -1.205603 1.877757 -0.202463 4 C 4 1.9255 1.100 -2.155181 0.859249 -0.389723 5 C 5 1.9255 1.100 -1.968891 -0.497099 0.026674 6 C 6 1.9255 1.100 -0.764048 -0.799730 0.649638 7 H 7 1.4430 1.100 -0.551983 -1.803351 1.001116 8 N 8 1.8300 1.100 -2.945189 -1.408516 -0.196886 9 H 9 1.4430 1.100 -3.807838 -1.151674 -0.652248 10 H 10 1.4430 1.100 -2.829390 -2.375415 0.067064 11 H 11 1.4430 1.100 -3.087173 1.113600 -0.887690 12 H 12 1.4430 1.100 -1.428048 2.877679 -0.555855 13 H 13 1.4430 1.100 0.748880 2.349691 0.566370 14 Br 14 2.0945 1.100 1.885656 -0.311569 -0.235498 15 H 15 1.4430 1.100 0.661764 0.200973 1.890351 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.78D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000035 0.000091 -0.001247 Ang= -0.14 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= 5812992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1371. Iteration 1 A*A^-1 deviation from orthogonality is 1.45D-15 for 234 105. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1371. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-15 for 1387 1377. Error on total polarization charges = 0.00630 SCF Done: E(RB3LYP) = -2859.08648721 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000273237 -0.001660474 0.000385150 2 6 -0.000014311 0.000484482 -0.000572584 3 6 0.000247356 0.000089049 0.000159273 4 6 -0.000272708 -0.000054967 -0.000165029 5 6 0.000104255 0.000020214 0.000306309 6 6 -0.000164227 0.000302717 0.000178411 7 1 -0.000006335 -0.000156232 -0.000163301 8 7 0.000075817 0.000104641 -0.000120658 9 1 0.000117155 -0.000034828 -0.000095782 10 1 0.000130012 -0.000012423 -0.000045884 11 1 0.000141064 -0.000024829 0.000124911 12 1 0.000041994 -0.000001936 0.000162998 13 1 -0.000175336 -0.000146322 0.000015339 14 35 0.000175926 0.000594580 -0.000149725 15 1 -0.000127426 0.000496328 -0.000019427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660474 RMS 0.000330318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556927 RMS 0.000161471 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= -2.71D-05 DEPred=-2.11D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 5.0454D-01 1.5359D-01 Trust test= 1.28D+00 RLast= 5.12D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00536 0.01607 0.01801 0.01832 0.01912 Eigenvalues --- 0.02000 0.02116 0.02251 0.02274 0.02281 Eigenvalues --- 0.03510 0.06823 0.12392 0.13422 0.15917 Eigenvalues --- 0.15998 0.15999 0.16000 0.16023 0.16397 Eigenvalues --- 0.17566 0.22002 0.22714 0.23765 0.26499 Eigenvalues --- 0.34291 0.34717 0.35130 0.35355 0.35432 Eigenvalues --- 0.35724 0.37909 0.39998 0.43397 0.45882 Eigenvalues --- 0.46083 0.46161 0.52080 0.61030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.98279434D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.16885 -0.99193 -0.17692 Iteration 1 RMS(Cart)= 0.01042961 RMS(Int)= 0.00009989 Iteration 2 RMS(Cart)= 0.00009285 RMS(Int)= 0.00002752 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78449 -0.00029 0.00090 -0.00112 -0.00021 2.78429 R2 2.76528 0.00005 -0.00103 0.00068 -0.00033 2.76495 R3 3.85817 -0.00056 -0.00050 -0.00504 -0.00554 3.85263 R4 2.06731 0.00041 0.00021 0.00134 0.00154 2.06885 R5 2.58878 0.00042 -0.00267 0.00172 -0.00095 2.58783 R6 2.04715 0.00016 -0.00094 0.00080 -0.00013 2.04701 R7 2.65513 0.00006 0.00128 -0.00033 0.00094 2.65607 R8 2.04773 0.00016 -0.00050 0.00059 0.00010 2.04782 R9 2.70420 0.00002 0.00034 -0.00022 0.00011 2.70432 R10 2.05388 0.00019 -0.00100 0.00088 -0.00012 2.05375 R11 2.62619 0.00024 -0.00054 0.00052 -0.00002 2.62617 R12 2.55904 0.00041 -0.00039 0.00074 0.00035 2.55939 R13 2.04908 0.00016 -0.00100 0.00086 -0.00014 2.04894 R14 1.90617 0.00004 -0.00037 0.00024 -0.00013 1.90604 R15 1.90663 0.00006 -0.00044 0.00030 -0.00013 1.90650 A1 2.06539 -0.00007 0.00247 -0.00122 0.00117 2.06656 A2 1.79005 0.00042 0.01027 0.00192 0.01211 1.80216 A3 1.96195 -0.00012 -0.00776 -0.00032 -0.00812 1.95383 A4 1.86506 -0.00010 0.00581 -0.00063 0.00506 1.87012 A5 1.96701 -0.00001 -0.00365 -0.00116 -0.00486 1.96215 A6 1.77702 -0.00006 -0.00537 0.00237 -0.00292 1.77410 A7 2.08562 0.00007 -0.00119 0.00066 -0.00052 2.08510 A8 2.06397 -0.00010 -0.00064 -0.00019 -0.00084 2.06313 A9 2.13358 0.00003 0.00183 -0.00047 0.00135 2.13492 A10 2.09282 -0.00005 -0.00004 -0.00021 -0.00026 2.09256 A11 2.11118 0.00007 0.00124 -0.00003 0.00120 2.11238 A12 2.07912 -0.00002 -0.00121 0.00025 -0.00096 2.07815 A13 2.16557 0.00003 0.00021 0.00024 0.00044 2.16600 A14 2.06117 -0.00004 0.00035 -0.00050 -0.00014 2.06103 A15 2.05643 0.00001 -0.00056 0.00026 -0.00029 2.05613 A16 2.03723 -0.00014 0.00050 -0.00078 -0.00028 2.03695 A17 2.08982 0.00025 -0.00309 0.00236 -0.00072 2.08909 A18 2.15613 -0.00011 0.00259 -0.00158 0.00100 2.15714 A19 2.11964 0.00017 -0.00202 0.00134 -0.00067 2.11897 A20 2.04999 -0.00009 0.00071 -0.00052 0.00017 2.05016 A21 2.11346 -0.00007 0.00124 -0.00077 0.00045 2.11391 A22 2.11731 0.00012 -0.00388 0.00219 -0.00170 2.11561 A23 2.11654 0.00005 -0.00130 0.00080 -0.00050 2.11604 A24 2.04909 -0.00017 0.00512 -0.00301 0.00211 2.05120 D1 0.01494 -0.00011 0.00976 -0.00168 0.00808 0.02302 D2 -3.13269 -0.00006 0.00712 -0.00144 0.00567 -3.12701 D3 2.06124 0.00002 0.02560 -0.00172 0.02394 2.08518 D4 -1.08639 0.00008 0.02295 -0.00149 0.02153 -1.06486 D5 -2.32666 0.00012 0.02184 0.00186 0.02366 -2.30299 D6 0.80890 0.00017 0.01920 0.00209 0.02126 0.83015 D7 -0.01255 0.00014 -0.00941 0.00255 -0.00684 -0.01939 D8 -3.13911 0.00011 -0.00175 -0.00149 -0.00324 3.14083 D9 -2.01862 -0.00027 -0.02811 0.00127 -0.02686 -2.04548 D10 1.13801 -0.00031 -0.02046 -0.00278 -0.02326 1.11475 D11 2.32688 -0.00013 -0.02326 -0.00063 -0.02387 2.30301 D12 -0.79968 -0.00017 -0.01561 -0.00468 -0.02027 -0.81995 D13 -0.01148 0.00001 -0.00601 0.00006 -0.00593 -0.01742 D14 -3.14051 0.00003 -0.00378 -0.00011 -0.00387 3.13881 D15 3.13640 -0.00004 -0.00325 -0.00018 -0.00341 3.13298 D16 0.00737 -0.00002 -0.00102 -0.00035 -0.00135 0.00602 D17 0.00544 0.00006 0.00162 0.00081 0.00244 0.00788 D18 -3.12853 0.00002 0.00165 0.00029 0.00194 -3.12659 D19 3.13469 0.00004 -0.00055 0.00097 0.00044 3.13513 D20 0.00072 -0.00000 -0.00052 0.00045 -0.00006 0.00066 D21 -0.00268 -0.00002 -0.00104 0.00002 -0.00102 -0.00371 D22 3.14002 -0.00006 0.00166 -0.00210 -0.00046 3.13956 D23 3.13131 0.00001 -0.00107 0.00054 -0.00052 3.13078 D24 -0.00918 -0.00002 0.00164 -0.00159 0.00005 -0.00913 D25 0.00645 -0.00008 0.00506 -0.00172 0.00333 0.00978 D26 3.13246 -0.00004 -0.00287 0.00248 -0.00040 3.13206 D27 -3.13630 -0.00004 0.00225 0.00050 0.00274 -3.13356 D28 -0.01029 -0.00001 -0.00569 0.00470 -0.00100 -0.01129 D29 -0.00164 0.00004 -0.00171 0.00262 0.00091 -0.00073 D30 3.11573 0.00000 -0.00508 0.00151 -0.00356 3.11217 D31 3.14114 0.00001 0.00119 0.00034 0.00152 -3.14052 D32 -0.02467 -0.00003 -0.00218 -0.00077 -0.00295 -0.02763 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.043558 0.001800 NO RMS Displacement 0.010416 0.001200 NO Predicted change in Energy=-1.958504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006190 -0.019953 0.004634 2 6 0 0.005905 -0.021767 1.478014 3 6 0 1.197733 0.004439 2.151938 4 6 0 2.407284 0.011527 1.436072 5 6 0 2.494334 0.002187 0.007688 6 6 0 1.293316 -0.019540 -0.691146 7 1 0 1.275737 -0.018930 -1.775254 8 7 0 3.709374 0.012562 -0.590549 9 1 0 4.559261 0.027443 -0.047580 10 1 0 3.798319 -0.019052 -1.595000 11 1 0 3.335951 0.018112 2.000576 12 1 0 1.227016 0.006363 3.235202 13 1 0 -0.948679 -0.035985 1.989836 14 35 0 -0.930613 -1.768682 -0.465199 15 1 0 -0.689518 0.720164 -0.403757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473381 0.000000 3 C 2.455866 1.369421 0.000000 4 C 2.795577 2.401976 1.405534 0.000000 5 C 2.488244 2.890452 2.505790 1.431064 0.000000 6 C 1.463148 2.522437 2.844791 2.401447 1.389707 7 H 2.186264 3.492311 3.928035 3.404987 2.159701 8 N 3.750849 4.242148 3.718822 2.408865 1.354370 9 H 4.553617 4.802386 4.017247 2.613902 2.065821 10 H 4.115710 4.881171 4.561046 3.335163 2.066261 11 H 3.882336 3.371034 2.143612 1.086799 2.163371 12 H 3.453646 2.140003 1.083661 2.151726 3.467413 13 H 2.202966 1.083233 2.152904 3.401675 3.972997 14 Br 2.038725 2.775762 3.810934 4.233855 3.884567 15 H 1.094790 2.138957 3.256617 3.671146 3.289634 6 7 8 9 10 6 C 0.000000 7 H 1.084250 0.000000 8 N 2.418365 2.706863 0.000000 9 H 3.329082 3.710598 1.008635 0.000000 10 H 2.663080 2.529014 1.008877 1.725023 0.000000 11 H 3.379223 4.301482 2.617900 2.385690 3.625373 12 H 3.926993 5.010756 4.560538 4.677708 5.472028 13 H 3.494921 4.373124 5.325242 5.873031 5.948556 14 Br 2.838381 3.105778 4.971722 5.791303 5.167248 15 H 2.135740 2.507886 4.459354 5.306261 4.701721 11 12 13 14 15 11 H 0.000000 12 H 2.443777 0.000000 13 H 4.284985 2.507265 0.000000 14 Br 5.241779 4.636713 3.004956 0.000000 15 H 4.741107 4.174282 2.523532 2.501251 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.255850 0.225544 0.855375 2 6 0 -0.022584 1.597173 0.394984 3 6 0 -1.224728 1.877803 -0.197815 4 6 0 -2.171281 0.855017 -0.380768 5 6 0 -1.974244 -0.502754 0.026147 6 6 0 -0.761008 -0.802906 0.633809 7 1 0 -0.539965 -1.807039 0.977982 8 7 0 -2.949351 -1.416933 -0.192396 9 1 0 -3.816870 -1.159527 -0.637928 10 1 0 -2.825285 -2.385272 0.062083 11 1 0 -3.109792 1.107406 -0.867212 12 1 0 -1.457093 2.878230 -0.543466 13 1 0 0.738051 2.353038 0.548272 14 35 0 1.896950 -0.307899 -0.230272 15 1 0 0.651138 0.208899 1.876177 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7722624 0.8489272 0.7010703 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.6398708940 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 0.255850 0.225544 0.855375 2 C 2 1.9255 1.100 -0.022584 1.597173 0.394984 3 C 3 1.9255 1.100 -1.224728 1.877803 -0.197815 4 C 4 1.9255 1.100 -2.171281 0.855017 -0.380768 5 C 5 1.9255 1.100 -1.974244 -0.502754 0.026147 6 C 6 1.9255 1.100 -0.761008 -0.802906 0.633809 7 H 7 1.4430 1.100 -0.539965 -1.807039 0.977982 8 N 8 1.8300 1.100 -2.949351 -1.416933 -0.192396 9 H 9 1.4430 1.100 -3.816870 -1.159527 -0.637928 10 H 10 1.4430 1.100 -2.825285 -2.385272 0.062083 11 H 11 1.4430 1.100 -3.109792 1.107406 -0.867212 12 H 12 1.4430 1.100 -1.457093 2.878230 -0.543466 13 H 13 1.4430 1.100 0.738051 2.353038 0.548272 14 Br 14 2.0945 1.100 1.896950 -0.307899 -0.230272 15 H 15 1.4430 1.100 0.651138 0.208899 1.876177 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.77D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000149 0.000074 -0.001711 Ang= 0.20 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= 5804643. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 404. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1380 1243. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1380 1243. Error on total polarization charges = 0.00630 SCF Done: E(RB3LYP) = -2859.08650952 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000973894 -0.001389496 0.000374469 2 6 -0.000144117 0.000304786 -0.000838170 3 6 0.000635901 -0.000006150 0.000209417 4 6 -0.000483934 0.000061467 -0.000283471 5 6 0.000370763 -0.000028932 0.000543850 6 6 0.000080592 0.000230574 0.000147328 7 1 0.000010696 -0.000153898 -0.000211240 8 7 -0.000399840 0.000137533 0.000009928 9 1 0.000276768 -0.000063824 -0.000256797 10 1 0.000275561 0.000004002 -0.000073637 11 1 0.000168926 -0.000030116 0.000157990 12 1 -0.000043904 0.000000193 0.000149837 13 1 -0.000168148 -0.000061758 0.000127295 14 35 0.000386610 0.000500421 0.000004112 15 1 0.000008022 0.000495198 -0.000060911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389496 RMS 0.000376206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632972 RMS 0.000191495 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= -2.23D-05 DEPred=-1.96D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.99D-02 DXNew= 5.0454D-01 2.0975D-01 Trust test= 1.14D+00 RLast= 6.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00357 0.01610 0.01796 0.01836 0.01906 Eigenvalues --- 0.02007 0.02121 0.02251 0.02277 0.02293 Eigenvalues --- 0.03275 0.07256 0.12349 0.13252 0.15993 Eigenvalues --- 0.15998 0.15999 0.16002 0.16110 0.16453 Eigenvalues --- 0.17787 0.22012 0.22727 0.23694 0.27418 Eigenvalues --- 0.34255 0.34731 0.35115 0.35352 0.35433 Eigenvalues --- 0.35892 0.37659 0.40308 0.43394 0.45956 Eigenvalues --- 0.46082 0.46211 0.52663 0.57445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.33283422D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.05297 -1.08383 -0.06528 0.09615 Iteration 1 RMS(Cart)= 0.00942745 RMS(Int)= 0.00008436 Iteration 2 RMS(Cart)= 0.00007724 RMS(Int)= 0.00002634 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78429 -0.00035 -0.00056 -0.00029 -0.00084 2.78345 R2 2.76495 0.00031 -0.00032 0.00126 0.00095 2.76590 R3 3.85263 -0.00061 -0.00648 -0.00250 -0.00898 3.84365 R4 2.06885 0.00036 0.00183 0.00020 0.00202 2.07088 R5 2.58783 0.00063 -0.00042 0.00054 0.00012 2.58795 R6 2.04701 0.00021 0.00009 0.00022 0.00031 2.04732 R7 2.65607 -0.00006 0.00090 -0.00028 0.00061 2.65668 R8 2.04782 0.00015 0.00031 -0.00003 0.00028 2.04811 R9 2.70432 -0.00010 0.00019 -0.00063 -0.00045 2.70387 R10 2.05375 0.00023 0.00014 0.00020 0.00034 2.05409 R11 2.62617 0.00028 0.00027 0.00013 0.00040 2.62657 R12 2.55939 0.00028 0.00070 -0.00029 0.00041 2.55980 R13 2.04894 0.00021 0.00007 0.00023 0.00030 2.04924 R14 1.90604 0.00009 -0.00008 0.00015 0.00007 1.90612 R15 1.90650 0.00010 -0.00006 0.00012 0.00007 1.90657 A1 2.06656 -0.00022 0.00090 -0.00111 -0.00028 2.06628 A2 1.80216 0.00031 0.01188 0.00070 0.01254 1.81471 A3 1.95383 0.00005 -0.00784 0.00017 -0.00775 1.94609 A4 1.87012 -0.00014 0.00474 -0.00073 0.00393 1.87405 A5 1.96215 -0.00003 -0.00470 -0.00129 -0.00609 1.95607 A6 1.77410 0.00011 -0.00256 0.00314 0.00065 1.77475 A7 2.08510 0.00008 -0.00034 0.00032 0.00001 2.08511 A8 2.06313 0.00000 -0.00101 0.00066 -0.00035 2.06278 A9 2.13492 -0.00008 0.00133 -0.00098 0.00034 2.13526 A10 2.09256 0.00001 -0.00031 0.00033 0.00003 2.09259 A11 2.11238 -0.00004 0.00122 -0.00080 0.00042 2.11280 A12 2.07815 0.00004 -0.00094 0.00048 -0.00046 2.07769 A13 2.16600 0.00004 0.00043 -0.00005 0.00037 2.16637 A14 2.06103 -0.00006 -0.00021 -0.00014 -0.00034 2.06069 A15 2.05613 0.00002 -0.00022 0.00018 -0.00003 2.05610 A16 2.03695 -0.00015 -0.00051 -0.00023 -0.00074 2.03621 A17 2.08909 0.00049 -0.00025 0.00155 0.00130 2.09039 A18 2.15714 -0.00034 0.00076 -0.00132 -0.00056 2.15658 A19 2.11897 0.00025 -0.00030 0.00077 0.00050 2.11947 A20 2.05016 -0.00011 -0.00006 -0.00020 -0.00027 2.04989 A21 2.11391 -0.00013 0.00031 -0.00055 -0.00024 2.11366 A22 2.11561 0.00031 -0.00119 0.00162 0.00042 2.11603 A23 2.11604 0.00010 -0.00030 0.00033 0.00003 2.11606 A24 2.05120 -0.00040 0.00139 -0.00202 -0.00064 2.05056 D1 0.02302 -0.00008 0.00700 -0.00143 0.00557 0.02859 D2 -3.12701 -0.00004 0.00596 -0.00160 0.00436 -3.12265 D3 2.08518 -0.00015 0.02218 -0.00245 0.01978 2.10496 D4 -1.06486 -0.00011 0.02114 -0.00262 0.01857 -1.04628 D5 -2.30299 0.00016 0.02229 0.00156 0.02381 -2.27919 D6 0.83015 0.00020 0.02125 0.00139 0.02260 0.85275 D7 -0.01939 0.00009 -0.00585 0.00060 -0.00525 -0.02465 D8 3.14083 0.00004 -0.00376 -0.00065 -0.00441 3.13642 D9 -2.04548 -0.00008 -0.02520 0.00092 -0.02430 -2.06978 D10 1.11475 -0.00013 -0.02312 -0.00033 -0.02346 1.09129 D11 2.30301 -0.00011 -0.02254 -0.00177 -0.02429 2.27872 D12 -0.81995 -0.00016 -0.02046 -0.00302 -0.02345 -0.84340 D13 -0.01742 0.00003 -0.00521 0.00144 -0.00378 -0.02119 D14 3.13881 0.00003 -0.00297 0.00062 -0.00235 3.13646 D15 3.13298 -0.00002 -0.00412 0.00160 -0.00251 3.13047 D16 0.00602 -0.00001 -0.00187 0.00078 -0.00109 0.00493 D17 0.00788 0.00002 0.00220 -0.00067 0.00153 0.00941 D18 -3.12659 0.00002 0.00196 0.00084 0.00280 -3.12379 D19 3.13513 0.00001 0.00001 0.00012 0.00014 3.13527 D20 0.00066 0.00001 -0.00022 0.00163 0.00141 0.00207 D21 -0.00371 -0.00001 -0.00089 -0.00017 -0.00106 -0.00477 D22 3.13956 -0.00002 -0.00010 0.00029 0.00018 3.13974 D23 3.13078 -0.00001 -0.00066 -0.00168 -0.00233 3.12845 D24 -0.00913 -0.00003 0.00013 -0.00122 -0.00109 -0.01022 D25 0.00978 -0.00004 0.00281 0.00018 0.00298 0.01276 D26 3.13206 0.00001 0.00064 0.00147 0.00211 3.13417 D27 -3.13356 -0.00003 0.00199 -0.00030 0.00169 -3.13187 D28 -0.01129 0.00002 -0.00018 0.00100 0.00082 -0.01046 D29 -0.00073 0.00007 0.00104 0.00257 0.00361 0.00288 D30 3.11217 0.00000 -0.00353 -0.00005 -0.00358 3.10859 D31 -3.14052 0.00005 0.00189 0.00306 0.00494 -3.13558 D32 -0.02763 -0.00001 -0.00268 0.00044 -0.00224 -0.02987 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.036605 0.001800 NO RMS Displacement 0.009417 0.001200 NO Predicted change in Energy=-1.144716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006318 -0.028071 0.006573 2 6 0 0.006472 -0.028106 1.479510 3 6 0 1.198350 0.006665 2.153083 4 6 0 2.408012 0.016152 1.436800 5 6 0 2.495348 0.002615 0.008703 6 6 0 1.293875 -0.027299 -0.689470 7 1 0 1.275989 -0.032260 -1.773720 8 7 0 3.709871 0.015549 -0.591023 9 1 0 4.560609 0.032169 -0.049368 10 1 0 3.797939 -0.022020 -1.595381 11 1 0 3.336722 0.026901 2.001514 12 1 0 1.228324 0.012282 3.236466 13 1 0 -0.948196 -0.046765 1.991374 14 35 0 -0.948631 -1.755467 -0.484570 15 1 0 -0.679391 0.726542 -0.395017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472936 0.000000 3 C 2.455535 1.369483 0.000000 4 C 2.795646 2.402328 1.405857 0.000000 5 C 2.489220 2.891145 2.506109 1.430828 0.000000 6 C 1.463653 2.522277 2.844361 2.400877 1.389920 7 H 2.186670 3.492162 3.927764 3.404593 2.159881 8 N 3.751710 4.243133 3.719937 2.409751 1.354587 9 H 4.555033 4.804297 4.019481 2.615841 2.066289 10 H 4.116149 4.881620 4.561762 3.335787 2.066504 11 H 3.882577 3.371362 2.143832 1.086978 2.163284 12 H 3.453568 2.140432 1.083812 2.151855 3.467549 13 H 2.202471 1.083394 2.153292 3.402300 3.973841 14 Br 2.033973 2.784531 3.830386 4.254098 3.898097 15 H 1.095861 2.133952 3.246067 3.659544 3.281162 6 7 8 9 10 6 C 0.000000 7 H 1.084409 0.000000 8 N 2.418381 2.706444 0.000000 9 H 3.329388 3.710293 1.008673 0.000000 10 H 2.662901 2.528269 1.008912 1.724750 0.000000 11 H 3.378988 4.301455 2.619278 2.388314 3.626675 12 H 3.926683 5.010611 4.561553 4.679875 5.472737 13 H 3.494879 4.373001 5.326372 5.875184 5.949052 14 Br 2.838553 3.095203 4.984925 5.808336 5.173845 15 H 2.132782 2.510003 4.450792 5.297097 4.695498 11 12 13 14 15 11 H 0.000000 12 H 2.443494 0.000000 13 H 4.285563 2.508183 0.000000 14 Br 5.265140 4.659419 3.008315 0.000000 15 H 4.728850 4.163798 2.522918 2.498175 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.256226 0.228378 0.838060 2 6 0 -0.031585 1.599732 0.384086 3 6 0 -1.241392 1.877987 -0.194211 4 6 0 -2.185353 0.851580 -0.372703 5 6 0 -1.978905 -0.507010 0.025897 6 6 0 -0.757698 -0.804285 0.619328 7 1 0 -0.527945 -1.809492 0.955058 8 7 0 -2.951371 -1.425625 -0.187085 9 1 0 -3.823468 -1.172052 -0.625913 10 1 0 -2.818586 -2.394934 0.059311 11 1 0 -3.129186 1.102094 -0.850137 12 1 0 -1.482034 2.878912 -0.533164 13 1 0 0.728361 2.357690 0.531478 14 35 0 1.905831 -0.305099 -0.225543 15 1 0 0.640613 0.217323 1.864236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7823866 0.8443444 0.6964425 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.1603451363 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 0.256226 0.228378 0.838060 2 C 2 1.9255 1.100 -0.031585 1.599732 0.384086 3 C 3 1.9255 1.100 -1.241392 1.877987 -0.194211 4 C 4 1.9255 1.100 -2.185353 0.851580 -0.372703 5 C 5 1.9255 1.100 -1.978905 -0.507010 0.025897 6 C 6 1.9255 1.100 -0.757698 -0.804285 0.619328 7 H 7 1.4430 1.100 -0.527945 -1.809492 0.955058 8 N 8 1.8300 1.100 -2.951371 -1.425625 -0.187085 9 H 9 1.4430 1.100 -3.823468 -1.172052 -0.625913 10 H 10 1.4430 1.100 -2.818586 -2.394934 0.059311 11 H 11 1.4430 1.100 -3.129186 1.102094 -0.850137 12 H 12 1.4430 1.100 -1.482034 2.878912 -0.533164 13 H 13 1.4430 1.100 0.728361 2.357690 0.531478 14 Br 14 2.0945 1.100 1.905831 -0.305099 -0.225543 15 H 15 1.4430 1.100 0.640613 0.217323 1.864236 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.77D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000364 0.000009 -0.001513 Ang= 0.18 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= 5846448. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1393. Iteration 1 A*A^-1 deviation from orthogonality is 1.42D-15 for 1379 206. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1393. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 567 80. Error on total polarization charges = 0.00630 SCF Done: E(RB3LYP) = -2859.08652840 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000985219 -0.000653949 0.000156141 2 6 -0.000096485 0.000021222 -0.000462676 3 6 0.000437261 0.000006418 0.000074038 4 6 -0.000298361 0.000010361 -0.000194486 5 6 0.000351855 -0.000068921 0.000396259 6 6 0.000237175 0.000060236 -0.000003623 7 1 0.000015144 -0.000104977 -0.000108584 8 7 -0.000480668 0.000214131 0.000082575 9 1 0.000206051 -0.000078032 -0.000198485 10 1 0.000200359 0.000000812 -0.000045010 11 1 0.000075031 0.000017082 0.000082542 12 1 -0.000080443 0.000015749 0.000053498 13 1 -0.000056088 0.000011830 0.000124221 14 35 0.000350359 0.000253064 0.000089479 15 1 0.000124028 0.000294974 -0.000045889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985219 RMS 0.000262164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414066 RMS 0.000131901 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= -1.89D-05 DEPred=-1.14D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 6.84D-02 DXNew= 5.0454D-01 2.0509D-01 Trust test= 1.65D+00 RLast= 6.84D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00275 0.01602 0.01794 0.01825 0.01904 Eigenvalues --- 0.02005 0.02138 0.02246 0.02277 0.02298 Eigenvalues --- 0.03199 0.07688 0.12287 0.12670 0.15995 Eigenvalues --- 0.15999 0.16000 0.16008 0.16155 0.16563 Eigenvalues --- 0.16961 0.22054 0.22580 0.23543 0.26026 Eigenvalues --- 0.34123 0.34797 0.35094 0.35348 0.35433 Eigenvalues --- 0.35788 0.36487 0.40230 0.43395 0.46005 Eigenvalues --- 0.46072 0.46172 0.50439 0.55925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.19552524D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90898 -0.78376 -0.58366 0.47499 -0.01656 Iteration 1 RMS(Cart)= 0.00641088 RMS(Int)= 0.00004050 Iteration 2 RMS(Cart)= 0.00003725 RMS(Int)= 0.00001474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78345 -0.00017 -0.00084 0.00014 -0.00069 2.78276 R2 2.76590 0.00034 0.00123 0.00060 0.00184 2.76774 R3 3.84365 -0.00041 -0.00804 -0.00088 -0.00892 3.83473 R4 2.07088 0.00015 0.00176 -0.00025 0.00151 2.07239 R5 2.58795 0.00034 0.00056 -0.00020 0.00037 2.58831 R6 2.04732 0.00011 0.00044 -0.00011 0.00033 2.04765 R7 2.65668 -0.00007 0.00022 0.00000 0.00022 2.65691 R8 2.04811 0.00005 0.00028 -0.00010 0.00018 2.04828 R9 2.70387 -0.00013 -0.00060 -0.00019 -0.00080 2.70307 R10 2.05409 0.00011 0.00046 -0.00013 0.00033 2.05442 R11 2.62657 0.00014 0.00032 0.00015 0.00047 2.62703 R12 2.55980 0.00001 0.00027 -0.00028 -0.00001 2.55978 R13 2.04924 0.00011 0.00047 -0.00016 0.00031 2.04955 R14 1.90612 0.00006 0.00015 -0.00000 0.00015 1.90626 R15 1.90657 0.00007 0.00015 -0.00001 0.00014 1.90671 A1 2.06628 -0.00019 -0.00082 -0.00043 -0.00126 2.06502 A2 1.81471 0.00013 0.00946 -0.00082 0.00866 1.82336 A3 1.94609 0.00011 -0.00549 0.00062 -0.00494 1.94114 A4 1.87405 -0.00010 0.00234 -0.00051 0.00185 1.87590 A5 1.95607 -0.00006 -0.00501 -0.00038 -0.00546 1.95061 A6 1.77475 0.00017 0.00198 0.00178 0.00376 1.77851 A7 2.08511 0.00003 0.00024 0.00001 0.00026 2.08537 A8 2.06278 0.00008 -0.00004 0.00048 0.00042 2.06320 A9 2.13526 -0.00011 -0.00021 -0.00049 -0.00070 2.13456 A10 2.09259 0.00006 0.00003 0.00046 0.00050 2.09309 A11 2.11280 -0.00011 0.00006 -0.00065 -0.00059 2.11220 A12 2.07769 0.00004 -0.00010 0.00019 0.00009 2.07778 A13 2.16637 0.00001 0.00033 -0.00030 0.00002 2.16639 A14 2.06069 -0.00003 -0.00042 0.00020 -0.00021 2.06047 A15 2.05610 0.00002 0.00008 0.00011 0.00019 2.05629 A16 2.03621 -0.00007 -0.00071 0.00006 -0.00065 2.03556 A17 2.09039 0.00037 0.00189 0.00025 0.00214 2.09253 A18 2.15658 -0.00030 -0.00119 -0.00031 -0.00149 2.15509 A19 2.11947 0.00015 0.00083 0.00018 0.00102 2.12049 A20 2.04989 -0.00006 -0.00030 -0.00017 -0.00047 2.04941 A21 2.11366 -0.00008 -0.00053 -0.00002 -0.00056 2.11311 A22 2.11603 0.00024 0.00123 0.00029 0.00150 2.11753 A23 2.11606 0.00006 0.00029 -0.00007 0.00019 2.11626 A24 2.05056 -0.00030 -0.00168 -0.00033 -0.00203 2.04853 D1 0.02859 -0.00002 0.00342 -0.00013 0.00329 0.03189 D2 -3.12265 -0.00002 0.00172 0.00010 0.00182 -3.12083 D3 2.10496 -0.00016 0.01315 -0.00166 0.01149 2.11645 D4 -1.04628 -0.00016 0.01145 -0.00143 0.01002 -1.03627 D5 -2.27919 0.00014 0.01796 0.00021 0.01816 -2.26103 D6 0.85275 0.00014 0.01626 0.00044 0.01668 0.86943 D7 -0.02465 0.00001 -0.00298 -0.00134 -0.00433 -0.02898 D8 3.13642 -0.00001 -0.00336 -0.00054 -0.00390 3.13252 D9 -2.06978 0.00004 -0.01663 0.00040 -0.01623 -2.08601 D10 1.09129 0.00002 -0.01700 0.00120 -0.01580 1.07549 D11 2.27872 -0.00008 -0.01781 -0.00124 -0.01903 2.25969 D12 -0.84340 -0.00010 -0.01818 -0.00044 -0.01860 -0.86200 D13 -0.02119 0.00001 -0.00264 0.00070 -0.00195 -0.02315 D14 3.13646 0.00000 -0.00209 0.00039 -0.00170 3.13476 D15 3.13047 0.00001 -0.00087 0.00046 -0.00042 3.13005 D16 0.00493 -0.00000 -0.00032 0.00015 -0.00017 0.00476 D17 0.00941 0.00001 0.00137 0.00012 0.00148 0.01089 D18 -3.12379 -0.00001 0.00218 -0.00128 0.00090 -3.12289 D19 3.13527 0.00001 0.00083 0.00041 0.00123 3.13649 D20 0.00207 -0.00000 0.00164 -0.00098 0.00065 0.00272 D21 -0.00477 -0.00002 -0.00084 -0.00152 -0.00235 -0.00712 D22 3.13974 -0.00003 -0.00094 -0.00106 -0.00198 3.13776 D23 3.12845 -0.00000 -0.00164 -0.00013 -0.00178 3.12667 D24 -0.01022 -0.00002 -0.00174 0.00033 -0.00141 -0.01163 D25 0.01276 0.00001 0.00168 0.00208 0.00377 0.01654 D26 3.13417 0.00003 0.00207 0.00125 0.00333 3.13750 D27 -3.13187 0.00003 0.00179 0.00160 0.00339 -3.12848 D28 -0.01046 0.00005 0.00218 0.00077 0.00295 -0.00751 D29 0.00288 0.00009 0.00403 0.00330 0.00733 0.01021 D30 3.10859 0.00000 -0.00179 -0.00086 -0.00266 3.10593 D31 -3.13558 0.00007 0.00392 0.00380 0.00773 -3.12785 D32 -0.02987 -0.00001 -0.00190 -0.00036 -0.00226 -0.03213 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.023442 0.001800 NO RMS Displacement 0.006409 0.001200 NO Predicted change in Energy=-5.542545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005540 -0.033897 0.007704 2 6 0 0.006353 -0.032280 1.480275 3 6 0 1.198389 0.007590 2.153681 4 6 0 2.408387 0.018331 1.437754 5 6 0 2.496268 0.002789 0.010137 6 6 0 1.294519 -0.033451 -0.687753 7 1 0 1.277021 -0.043394 -1.772140 8 7 0 3.709657 0.019436 -0.591773 9 1 0 4.562265 0.033970 -0.052861 10 1 0 3.796366 -0.021770 -1.596181 11 1 0 3.336894 0.032299 2.003067 12 1 0 1.227854 0.016082 3.237153 13 1 0 -0.947978 -0.052434 1.993075 14 35 0 -0.958801 -1.746561 -0.496975 15 1 0 -0.671123 0.732178 -0.389689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472572 0.000000 3 C 2.455571 1.369677 0.000000 4 C 2.796685 2.402944 1.405974 0.000000 5 C 2.490999 2.891749 2.505852 1.430404 0.000000 6 C 1.464626 2.521848 2.843356 2.400243 1.390167 7 H 2.187373 3.491837 3.926939 3.404000 2.159908 8 N 3.752692 4.243880 3.720769 2.410868 1.354579 9 H 4.557633 4.807414 4.023082 2.619422 2.067193 10 H 4.116183 4.881485 4.561997 3.336593 2.066668 11 H 3.883784 3.371941 2.143945 1.087152 2.163168 12 H 3.453388 2.140332 1.083905 2.152092 3.467374 13 H 2.202552 1.083567 2.153205 3.402731 3.974660 14 Br 2.029254 2.789229 3.841418 4.265675 3.905751 15 H 1.096661 2.130760 3.238648 3.651371 3.274788 6 7 8 9 10 6 C 0.000000 7 H 1.084573 0.000000 8 N 2.417623 2.704613 0.000000 9 H 3.329535 3.708738 1.008751 0.000000 10 H 2.661695 2.525575 1.008986 1.723817 0.000000 11 H 3.378777 4.301278 2.621509 2.393403 3.628860 12 H 3.925784 5.009887 4.562896 4.684315 5.473555 13 H 3.495138 4.373505 5.327304 5.878444 5.949160 14 Br 2.837004 3.086377 4.992217 5.818050 5.176367 15 H 2.130441 2.511563 4.442980 5.290492 4.688552 11 12 13 14 15 11 H 0.000000 12 H 2.443621 0.000000 13 H 4.285722 2.507323 0.000000 14 Br 5.278973 4.672481 3.011732 0.000000 15 H 4.720097 4.156067 2.523852 2.497683 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.257796 0.230185 0.826859 2 6 0 -0.036455 1.601318 0.377551 3 6 0 -1.251024 1.878045 -0.191888 4 6 0 -2.193559 0.849807 -0.368286 5 6 0 -1.981836 -0.509023 0.025174 6 6 0 -0.755189 -0.804875 0.608588 7 1 0 -0.519881 -1.811290 0.937310 8 7 0 -2.952459 -1.430904 -0.181975 9 1 0 -3.826927 -1.182555 -0.619246 10 1 0 -2.813501 -2.400654 0.059538 11 1 0 -3.140831 1.099794 -0.839541 12 1 0 -1.496252 2.879709 -0.525628 13 1 0 0.721955 2.361600 0.522128 14 35 0 1.910638 -0.303571 -0.222469 15 1 0 0.631921 0.221980 1.857698 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7889757 0.8419583 0.6938509 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.9629772504 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 0.257796 0.230185 0.826859 2 C 2 1.9255 1.100 -0.036455 1.601318 0.377551 3 C 3 1.9255 1.100 -1.251024 1.878045 -0.191888 4 C 4 1.9255 1.100 -2.193559 0.849807 -0.368286 5 C 5 1.9255 1.100 -1.981836 -0.509023 0.025174 6 C 6 1.9255 1.100 -0.755189 -0.804875 0.608588 7 H 7 1.4430 1.100 -0.519881 -1.811290 0.937310 8 N 8 1.8300 1.100 -2.952459 -1.430904 -0.181975 9 H 9 1.4430 1.100 -3.826927 -1.182555 -0.619246 10 H 10 1.4430 1.100 -2.813501 -2.400654 0.059538 11 H 11 1.4430 1.100 -3.140831 1.099794 -0.839541 12 H 12 1.4430 1.100 -1.496252 2.879709 -0.525628 13 H 13 1.4430 1.100 0.721955 2.361600 0.522128 14 Br 14 2.0945 1.100 1.910638 -0.303571 -0.222469 15 H 15 1.4430 1.100 0.631921 0.221980 1.857698 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.77D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000242 -0.000021 -0.000875 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= 5905227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1401. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1391 1258. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1393. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1391 1258. Error on total polarization charges = 0.00630 SCF Done: E(RB3LYP) = -2859.08653868 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000388494 0.000019747 -0.000047265 2 6 -0.000000005 -0.000098185 -0.000003205 3 6 0.000068282 -0.000002700 -0.000035697 4 6 -0.000035119 0.000072183 -0.000020789 5 6 0.000087840 -0.000079241 0.000078652 6 6 0.000163374 -0.000059610 -0.000036592 7 1 0.000005588 -0.000044887 -0.000007223 8 7 -0.000159098 0.000271445 0.000032475 9 1 0.000039651 -0.000090154 -0.000034516 10 1 0.000036764 -0.000031103 -0.000004380 11 1 -0.000010154 0.000004015 0.000007049 12 1 -0.000040140 0.000008136 -0.000006858 13 1 0.000015169 0.000031277 0.000035130 14 35 0.000118752 -0.000045996 0.000064326 15 1 0.000097589 0.000045074 -0.000021108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388494 RMS 0.000091876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138053 RMS 0.000044725 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= -1.03D-05 DEPred=-5.54D-06 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 5.0454D-01 1.5177D-01 Trust test= 1.86D+00 RLast= 5.06D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00269 0.01578 0.01757 0.01828 0.01894 Eigenvalues --- 0.02009 0.02143 0.02174 0.02262 0.02290 Eigenvalues --- 0.03392 0.06693 0.11608 0.12400 0.15537 Eigenvalues --- 0.15995 0.16000 0.16000 0.16018 0.16314 Eigenvalues --- 0.16795 0.21966 0.22441 0.23504 0.24563 Eigenvalues --- 0.34022 0.34791 0.35074 0.35169 0.35357 Eigenvalues --- 0.35435 0.36726 0.40026 0.43392 0.45986 Eigenvalues --- 0.46060 0.46120 0.50331 0.57756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.45915462D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34991 -0.16365 -0.50852 0.24597 0.09578 RFO-DIIS coefs: -0.01950 Iteration 1 RMS(Cart)= 0.00116423 RMS(Int)= 0.00001516 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00001492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78276 0.00003 -0.00028 0.00031 0.00002 2.78278 R2 2.76774 0.00014 0.00099 -0.00020 0.00079 2.76853 R3 3.83473 -0.00005 -0.00275 0.00106 -0.00169 3.83304 R4 2.07239 -0.00001 0.00033 -0.00019 0.00014 2.07253 R5 2.58831 0.00001 0.00046 -0.00034 0.00012 2.58843 R6 2.04765 0.00000 0.00021 -0.00015 0.00006 2.04770 R7 2.65691 -0.00003 -0.00018 0.00008 -0.00009 2.65681 R8 2.04828 -0.00001 0.00005 -0.00004 0.00001 2.04829 R9 2.70307 -0.00004 -0.00045 0.00017 -0.00027 2.70280 R10 2.05442 -0.00000 0.00020 -0.00016 0.00004 2.05446 R11 2.62703 -0.00001 0.00019 -0.00010 0.00008 2.62712 R12 2.55978 -0.00007 -0.00012 -0.00003 -0.00015 2.55963 R13 2.04955 0.00001 0.00021 -0.00014 0.00007 2.04961 R14 1.90626 0.00001 0.00011 -0.00006 0.00005 1.90632 R15 1.90671 0.00001 0.00011 -0.00005 0.00006 1.90677 A1 2.06502 -0.00007 -0.00094 0.00019 -0.00072 2.06430 A2 1.82336 -0.00003 0.00100 -0.00077 0.00026 1.82363 A3 1.94114 0.00008 -0.00022 0.00034 0.00014 1.94129 A4 1.87590 -0.00002 -0.00048 -0.00000 -0.00042 1.87548 A5 1.95061 -0.00004 -0.00135 0.00023 -0.00108 1.94953 A6 1.77851 0.00010 0.00260 -0.00014 0.00241 1.78093 A7 2.08537 -0.00000 0.00028 -0.00010 0.00017 2.08554 A8 2.06320 0.00005 0.00044 -0.00007 0.00038 2.06358 A9 2.13456 -0.00004 -0.00072 0.00016 -0.00055 2.13400 A10 2.09309 0.00005 0.00028 0.00006 0.00034 2.09342 A11 2.11220 -0.00006 -0.00059 0.00007 -0.00053 2.11168 A12 2.07778 0.00001 0.00032 -0.00013 0.00019 2.07798 A13 2.16639 -0.00001 -0.00007 -0.00010 -0.00017 2.16623 A14 2.06047 -0.00000 -0.00010 0.00011 0.00001 2.06048 A15 2.05629 0.00001 0.00017 -0.00000 0.00016 2.05646 A16 2.03556 0.00001 -0.00024 0.00015 -0.00009 2.03548 A17 2.09253 0.00009 0.00128 -0.00051 0.00077 2.09331 A18 2.15509 -0.00009 -0.00104 0.00036 -0.00069 2.15440 A19 2.12049 0.00002 0.00068 -0.00021 0.00045 2.12094 A20 2.04941 -0.00001 -0.00024 0.00001 -0.00023 2.04919 A21 2.11311 -0.00001 -0.00042 0.00019 -0.00023 2.11288 A22 2.11753 0.00005 0.00124 -0.00067 0.00056 2.11809 A23 2.11626 0.00000 0.00025 -0.00026 -0.00001 2.11625 A24 2.04853 -0.00006 -0.00161 0.00073 -0.00088 2.04765 D1 0.03189 0.00001 -0.00063 0.00030 -0.00033 0.03156 D2 -3.12083 -0.00000 -0.00090 0.00026 -0.00064 -3.12147 D3 2.11645 -0.00008 -0.00088 -0.00018 -0.00110 2.11536 D4 -1.03627 -0.00009 -0.00116 -0.00022 -0.00141 -1.03768 D5 -2.26103 0.00005 0.00243 -0.00059 0.00186 -2.25917 D6 0.86943 0.00004 0.00215 -0.00063 0.00155 0.87098 D7 -0.02898 -0.00003 -0.00005 -0.00101 -0.00106 -0.03004 D8 3.13252 -0.00003 -0.00089 -0.00012 -0.00101 3.13150 D9 -2.08601 0.00006 -0.00051 -0.00012 -0.00062 -2.08663 D10 1.07549 0.00007 -0.00135 0.00077 -0.00057 1.07492 D11 2.25969 -0.00002 -0.00264 -0.00006 -0.00271 2.25698 D12 -0.86200 -0.00002 -0.00349 0.00083 -0.00266 -0.86466 D13 -0.02315 0.00001 0.00062 0.00026 0.00088 -0.02227 D14 3.13476 0.00000 0.00012 0.00036 0.00047 3.13523 D15 3.13005 0.00002 0.00090 0.00030 0.00120 3.13124 D16 0.00476 0.00001 0.00040 0.00039 0.00079 0.00555 D17 0.01089 -0.00001 0.00002 -0.00016 -0.00014 0.01075 D18 -3.12289 -0.00000 0.00012 -0.00004 0.00008 -3.12281 D19 3.13649 -0.00001 0.00051 -0.00025 0.00025 3.13674 D20 0.00272 0.00001 0.00060 -0.00013 0.00047 0.00319 D21 -0.00712 -0.00001 -0.00068 -0.00052 -0.00119 -0.00832 D22 3.13776 -0.00001 -0.00076 -0.00064 -0.00140 3.13636 D23 3.12667 -0.00002 -0.00077 -0.00064 -0.00141 3.12526 D24 -0.01163 -0.00002 -0.00086 -0.00076 -0.00162 -0.01325 D25 0.01654 0.00003 0.00067 0.00108 0.00175 0.01829 D26 3.13750 0.00003 0.00154 0.00016 0.00170 3.13921 D27 -3.12848 0.00003 0.00076 0.00121 0.00198 -3.12650 D28 -0.00751 0.00003 0.00163 0.00029 0.00193 -0.00559 D29 0.01021 0.00010 0.00304 0.00332 0.00636 0.01657 D30 3.10593 -0.00003 -0.00015 -0.00166 -0.00181 3.10413 D31 -3.12785 0.00009 0.00295 0.00318 0.00613 -3.12172 D32 -0.03213 -0.00003 -0.00024 -0.00179 -0.00203 -0.03416 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.004623 0.001800 NO RMS Displacement 0.001165 0.001200 YES Predicted change in Energy=-1.125467D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004981 -0.034244 0.007584 2 6 0 0.006062 -0.032222 1.480167 3 6 0 1.198176 0.007273 2.153583 4 6 0 2.408349 0.018336 1.438053 5 6 0 2.496417 0.003336 0.010587 6 6 0 1.294701 -0.034173 -0.687381 7 1 0 1.277541 -0.045390 -1.771796 8 7 0 3.709317 0.021883 -0.592073 9 1 0 4.562664 0.032017 -0.054177 10 1 0 3.795478 -0.020482 -1.596512 11 1 0 3.336708 0.031919 2.003662 12 1 0 1.227096 0.015589 3.237075 13 1 0 -0.948026 -0.051482 1.993519 14 35 0 -0.957884 -1.746782 -0.496744 15 1 0 -0.669972 0.733307 -0.390071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472584 0.000000 3 C 2.455757 1.369739 0.000000 4 C 2.797353 2.403188 1.405925 0.000000 5 C 2.491721 2.891850 2.505569 1.430259 0.000000 6 C 1.465044 2.521678 2.842905 2.400092 1.390211 7 H 2.187631 3.491718 3.926534 3.403809 2.159843 8 N 3.752978 4.243961 3.720843 2.411212 1.354500 9 H 4.558583 4.808426 4.024251 2.620689 2.067460 10 H 4.115966 4.881164 4.561793 3.336797 2.066614 11 H 3.884471 3.372146 2.143923 1.087175 2.163159 12 H 3.453354 2.140079 1.083910 2.152172 3.467210 13 H 2.202829 1.083598 2.152964 3.402745 3.974822 14 Br 2.028359 2.788742 3.840512 4.265045 3.905444 15 H 1.096734 2.130926 3.238407 3.650929 3.274050 6 7 8 9 10 6 C 0.000000 7 H 1.084608 0.000000 8 N 2.417146 2.703665 0.000000 9 H 3.329400 3.707861 1.008779 0.000000 10 H 2.660938 2.524153 1.009017 1.723405 0.000000 11 H 3.378739 4.301190 2.622362 2.395344 3.629665 12 H 3.925354 5.009496 4.563314 4.686002 5.473704 13 H 3.495333 4.373876 5.327431 5.879433 5.948959 14 Br 2.836108 3.085064 4.991996 5.816910 5.175331 15 H 2.130108 2.511641 4.441295 5.290095 4.686570 11 12 13 14 15 11 H 0.000000 12 H 2.443775 0.000000 13 H 4.285558 2.506409 0.000000 14 Br 5.278194 4.671348 3.012565 0.000000 15 H 4.719682 4.155740 2.524820 2.499022 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.258546 0.229995 0.826984 2 6 0 -0.035969 1.601224 0.378100 3 6 0 -1.250300 1.877976 -0.191981 4 6 0 -2.193170 0.850167 -0.368701 5 6 0 -1.981989 -0.508537 0.024956 6 6 0 -0.755004 -0.804854 0.607531 7 1 0 -0.519582 -1.811720 0.934903 8 7 0 -2.952753 -1.430527 -0.180525 9 1 0 -3.825780 -1.184166 -0.621845 10 1 0 -2.812911 -2.400423 0.060020 11 1 0 -3.140083 1.100491 -0.840552 12 1 0 -1.494870 2.879848 -0.525595 13 1 0 0.721726 2.362096 0.523556 14 35 0 1.910222 -0.303698 -0.222482 15 1 0 0.630323 0.221154 1.858744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7891736 0.8421848 0.6940073 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.0147320978 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 0.258546 0.229995 0.826984 2 C 2 1.9255 1.100 -0.035969 1.601224 0.378100 3 C 3 1.9255 1.100 -1.250300 1.877976 -0.191981 4 C 4 1.9255 1.100 -2.193170 0.850167 -0.368701 5 C 5 1.9255 1.100 -1.981989 -0.508537 0.024956 6 C 6 1.9255 1.100 -0.755004 -0.804854 0.607531 7 H 7 1.4430 1.100 -0.519582 -1.811720 0.934903 8 N 8 1.8300 1.100 -2.952753 -1.430527 -0.180525 9 H 9 1.4430 1.100 -3.825780 -1.184166 -0.621845 10 H 10 1.4430 1.100 -2.812911 -2.400423 0.060020 11 H 11 1.4430 1.100 -3.140083 1.100491 -0.840552 12 H 12 1.4430 1.100 -1.494870 2.879848 -0.525595 13 H 13 1.4430 1.100 0.721726 2.362096 0.523556 14 Br 14 2.0945 1.100 1.910222 -0.303698 -0.222482 15 H 15 1.4430 1.100 0.630323 0.221154 1.858744 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.77D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 -0.000008 0.000062 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= 5905227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1393. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1401 1262. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1393. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1400 1262. Error on total polarization charges = 0.00630 SCF Done: E(RB3LYP) = -2859.08654081 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000029387 0.000136770 -0.000056534 2 6 0.000031466 -0.000056186 0.000084732 3 6 -0.000063041 0.000013576 -0.000022574 4 6 0.000038659 0.000032993 0.000017639 5 6 -0.000051907 -0.000081092 -0.000034539 6 6 0.000040438 -0.000061557 -0.000000038 7 1 -0.000001065 -0.000031953 0.000012033 8 7 0.000051558 0.000317851 -0.000018654 9 1 -0.000019473 -0.000096365 0.000033193 10 1 -0.000018340 -0.000065809 0.000010278 11 1 -0.000019036 0.000017214 -0.000009132 12 1 -0.000003226 0.000008702 -0.000009187 13 1 0.000010270 0.000005259 -0.000014092 14 35 0.000017527 -0.000082167 0.000016817 15 1 0.000015555 -0.000057236 -0.000009942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317851 RMS 0.000065062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101557 RMS 0.000026574 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= -2.12D-06 DEPred=-1.13D-06 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 5.0454D-01 3.7003D-02 Trust test= 1.89D+00 RLast= 1.23D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.00704 0.01612 0.01832 0.01885 Eigenvalues --- 0.01941 0.02017 0.02150 0.02275 0.02329 Eigenvalues --- 0.03277 0.07184 0.12163 0.12812 0.15988 Eigenvalues --- 0.15996 0.16000 0.16005 0.16271 0.16628 Eigenvalues --- 0.17226 0.22045 0.22647 0.23657 0.26708 Eigenvalues --- 0.34216 0.34737 0.35129 0.35353 0.35429 Eigenvalues --- 0.35852 0.36988 0.40144 0.43401 0.46024 Eigenvalues --- 0.46080 0.46155 0.52150 0.58826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.23783739D-06. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.78216 1.03635 -0.90711 -0.35128 0.48031 RFO-DIIS coefs: -0.04043 0.00000 Iteration 1 RMS(Cart)= 0.00108328 RMS(Int)= 0.00002293 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00002285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78278 0.00005 -0.00039 0.00036 -0.00004 2.78274 R2 2.76853 0.00001 0.00136 -0.00058 0.00077 2.76930 R3 3.83304 0.00004 -0.00376 0.00192 -0.00184 3.83121 R4 2.07253 -0.00003 0.00037 -0.00017 0.00020 2.07273 R5 2.58843 -0.00006 0.00062 -0.00044 0.00018 2.58861 R6 2.04770 -0.00002 0.00027 -0.00018 0.00009 2.04779 R7 2.65681 0.00001 -0.00023 0.00012 -0.00009 2.65672 R8 2.04829 -0.00001 0.00007 -0.00004 0.00003 2.04833 R9 2.70280 0.00001 -0.00059 0.00032 -0.00026 2.70254 R10 2.05446 -0.00002 0.00027 -0.00019 0.00008 2.05454 R11 2.62712 -0.00003 0.00034 -0.00022 0.00012 2.62724 R12 2.55963 0.00000 -0.00016 0.00004 -0.00012 2.55952 R13 2.04961 -0.00001 0.00026 -0.00016 0.00009 2.04971 R14 1.90632 -0.00000 0.00015 -0.00009 0.00006 1.90637 R15 1.90677 -0.00001 0.00014 -0.00008 0.00007 1.90683 A1 2.06430 -0.00000 -0.00130 0.00054 -0.00071 2.06359 A2 1.82363 -0.00003 0.00090 -0.00054 0.00041 1.82404 A3 1.94129 0.00002 -0.00005 0.00004 0.00003 1.94132 A4 1.87548 -0.00000 -0.00080 0.00036 -0.00035 1.87513 A5 1.94953 -0.00000 -0.00166 0.00047 -0.00111 1.94841 A6 1.78093 0.00002 0.00362 -0.00122 0.00233 1.78326 A7 2.08554 -0.00000 0.00038 -0.00018 0.00018 2.08573 A8 2.06358 -0.00000 0.00063 -0.00029 0.00035 2.06393 A9 2.13400 0.00000 -0.00101 0.00047 -0.00054 2.13347 A10 2.09342 0.00000 0.00045 -0.00013 0.00032 2.09374 A11 2.11168 0.00000 -0.00090 0.00039 -0.00050 2.11117 A12 2.07798 -0.00001 0.00046 -0.00026 0.00019 2.07817 A13 2.16623 0.00000 -0.00016 -0.00000 -0.00016 2.16607 A14 2.06048 0.00000 -0.00007 0.00007 -0.00001 2.06047 A15 2.05646 -0.00000 0.00024 -0.00007 0.00017 2.05662 A16 2.03548 0.00001 -0.00032 0.00021 -0.00012 2.03536 A17 2.09331 -0.00004 0.00171 -0.00087 0.00084 2.09415 A18 2.15440 0.00003 -0.00139 0.00067 -0.00072 2.15368 A19 2.12094 -0.00001 0.00094 -0.00045 0.00047 2.12141 A20 2.04919 -0.00000 -0.00038 0.00013 -0.00023 2.04896 A21 2.11288 0.00001 -0.00055 0.00029 -0.00024 2.11264 A22 2.11809 -0.00003 0.00171 -0.00106 0.00064 2.11874 A23 2.11625 -0.00001 0.00035 -0.00031 0.00003 2.11627 A24 2.04765 0.00004 -0.00221 0.00126 -0.00096 2.04669 D1 0.03156 0.00001 -0.00103 0.00071 -0.00032 0.03125 D2 -3.12147 0.00001 -0.00100 0.00045 -0.00055 -3.12202 D3 2.11536 -0.00002 -0.00191 0.00108 -0.00088 2.11448 D4 -1.03768 -0.00002 -0.00188 0.00082 -0.00111 -1.03879 D5 -2.25917 -0.00001 0.00256 -0.00057 0.00203 -2.25714 D6 0.87098 -0.00001 0.00259 -0.00083 0.00179 0.87278 D7 -0.03004 -0.00002 -0.00009 -0.00080 -0.00089 -0.03093 D8 3.13150 -0.00002 -0.00125 0.00025 -0.00100 3.13050 D9 -2.08663 0.00002 0.00000 -0.00072 -0.00070 -2.08733 D10 1.07492 0.00002 -0.00115 0.00032 -0.00081 1.07411 D11 2.25698 0.00000 -0.00300 0.00030 -0.00272 2.25426 D12 -0.86466 0.00001 -0.00416 0.00134 -0.00283 -0.86750 D13 -0.02227 0.00000 0.00100 -0.00020 0.00081 -0.02146 D14 3.13523 0.00000 0.00035 0.00008 0.00043 3.13565 D15 3.13124 0.00001 0.00097 0.00008 0.00104 3.13229 D16 0.00555 0.00001 0.00031 0.00035 0.00066 0.00622 D17 0.01075 -0.00000 0.00007 -0.00025 -0.00018 0.01056 D18 -3.12281 -0.00000 -0.00032 0.00046 0.00013 -3.12268 D19 3.13674 -0.00000 0.00070 -0.00051 0.00018 3.13693 D20 0.00319 -0.00000 0.00030 0.00019 0.00050 0.00369 D21 -0.00832 -0.00001 -0.00115 0.00016 -0.00098 -0.00929 D22 3.13636 -0.00001 -0.00105 -0.00010 -0.00114 3.13522 D23 3.12526 -0.00001 -0.00076 -0.00054 -0.00130 3.12396 D24 -0.01325 -0.00001 -0.00066 -0.00081 -0.00146 -0.01471 D25 0.01829 0.00002 0.00111 0.00037 0.00148 0.01977 D26 3.13921 0.00002 0.00231 -0.00072 0.00160 3.14080 D27 -3.12650 0.00002 0.00101 0.00064 0.00166 -3.12485 D28 -0.00559 0.00002 0.00221 -0.00044 0.00177 -0.00381 D29 0.01657 0.00010 0.00384 0.00126 0.00510 0.02167 D30 3.10413 -0.00006 -0.00007 -0.00104 -0.00110 3.10302 D31 -3.12172 0.00010 0.00394 0.00098 0.00492 -3.11680 D32 -0.03416 -0.00006 0.00004 -0.00132 -0.00128 -0.03545 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003844 0.001800 NO RMS Displacement 0.001084 0.001200 YES Predicted change in Energy=-3.162108D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004436 -0.034664 0.007493 2 6 0 0.005761 -0.032201 1.480052 3 6 0 1.197964 0.007008 2.153523 4 6 0 2.408317 0.018360 1.438400 5 6 0 2.496600 0.003732 0.011081 6 6 0 1.294892 -0.034920 -0.686961 7 1 0 1.278077 -0.047424 -1.771417 8 7 0 3.709001 0.023855 -0.592391 9 1 0 4.563139 0.030557 -0.055643 10 1 0 3.794582 -0.019190 -1.596885 11 1 0 3.336532 0.031575 2.004335 12 1 0 1.226337 0.015218 3.237049 13 1 0 -0.948114 -0.050693 1.993927 14 35 0 -0.957149 -1.746802 -0.496729 15 1 0 -0.668766 0.734473 -0.390357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472561 0.000000 3 C 2.455950 1.369835 0.000000 4 C 2.798026 2.403449 1.405875 0.000000 5 C 2.492462 2.891962 2.505298 1.430121 0.000000 6 C 1.465449 2.521470 2.842447 2.399940 1.390273 7 H 2.187886 3.491571 3.926135 3.403630 2.159795 8 N 3.753277 4.244072 3.720972 2.411622 1.354438 9 H 4.559606 4.809573 4.025590 2.622131 2.067790 10 H 4.115759 4.880868 4.561652 3.337079 2.066601 11 H 3.885180 3.372384 2.143906 1.087217 2.163174 12 H 3.453340 2.139881 1.083928 2.152261 3.467068 13 H 2.203072 1.083645 2.152778 3.402794 3.975008 14 Br 2.027388 2.788318 3.839817 4.264608 3.905204 15 H 1.096840 2.131010 3.238088 3.650426 3.273328 6 7 8 9 10 6 C 0.000000 7 H 1.084658 0.000000 8 N 2.416676 2.702698 0.000000 9 H 3.329308 3.706966 1.008808 0.000000 10 H 2.660199 2.522708 1.009052 1.722958 0.000000 11 H 3.378727 4.301138 2.623314 2.397515 3.630589 12 H 3.924929 5.009125 4.563804 4.687889 5.473937 13 H 3.495494 4.374214 5.327600 5.880582 5.948789 14 Br 2.835210 3.083658 4.991727 5.816111 5.174353 15 H 2.129763 2.511749 4.439667 5.289647 4.684570 11 12 13 14 15 11 H 0.000000 12 H 2.443926 0.000000 13 H 4.285448 2.505580 0.000000 14 Br 5.277655 4.670484 3.013343 0.000000 15 H 4.719219 4.155336 2.525733 2.500240 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.259319 0.229893 0.826920 2 6 0 -0.035551 1.601172 0.378499 3 6 0 -1.249770 1.877937 -0.192046 4 6 0 -2.192939 0.850510 -0.368995 5 6 0 -1.982158 -0.508094 0.024720 6 6 0 -0.754792 -0.804765 0.606459 7 1 0 -0.519176 -1.812079 0.932478 8 7 0 -2.952892 -1.430363 -0.179232 9 1 0 -3.824944 -1.185979 -0.623636 10 1 0 -2.812259 -2.400307 0.060804 11 1 0 -3.139568 1.101146 -0.841347 12 1 0 -1.493786 2.880023 -0.525480 13 1 0 0.721495 2.362625 0.524643 14 35 0 1.909859 -0.303810 -0.222452 15 1 0 0.628760 0.220536 1.859627 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7893419 0.8423941 0.6941322 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.0632323582 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 0.259319 0.229893 0.826920 2 C 2 1.9255 1.100 -0.035551 1.601172 0.378499 3 C 3 1.9255 1.100 -1.249770 1.877937 -0.192046 4 C 4 1.9255 1.100 -2.192939 0.850510 -0.368995 5 C 5 1.9255 1.100 -1.982158 -0.508094 0.024720 6 C 6 1.9255 1.100 -0.754792 -0.804765 0.606459 7 H 7 1.4430 1.100 -0.519176 -1.812079 0.932478 8 N 8 1.8300 1.100 -2.952892 -1.430363 -0.179232 9 H 9 1.4430 1.100 -3.824944 -1.185979 -0.623636 10 H 10 1.4430 1.100 -2.812259 -2.400307 0.060804 11 H 11 1.4430 1.100 -3.139568 1.101146 -0.841347 12 H 12 1.4430 1.100 -1.493786 2.880023 -0.525480 13 H 13 1.4430 1.100 0.721495 2.362625 0.524643 14 Br 14 2.0945 1.100 1.909859 -0.303810 -0.222452 15 H 15 1.4430 1.100 0.628760 0.220536 1.859627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.77D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000009 -0.000011 0.000043 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= 5913648. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1397. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 839 481. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1397. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-15 for 595 128. Error on total polarization charges = 0.00630 SCF Done: E(RB3LYP) = -2859.08654105 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000317471 0.000284269 -0.000081178 2 6 0.000077570 -0.000025652 0.000214738 3 6 -0.000223199 0.000032859 -0.000021385 4 6 0.000132652 -0.000012799 0.000058396 5 6 -0.000195199 -0.000069882 -0.000161860 6 6 -0.000062322 -0.000076283 0.000022732 7 1 -0.000006997 -0.000016507 0.000041243 8 7 0.000257526 0.000350490 -0.000063591 9 1 -0.000084669 -0.000098700 0.000108354 10 1 -0.000082670 -0.000094032 0.000027723 11 1 -0.000038143 0.000031833 -0.000032556 12 1 0.000031399 0.000009646 -0.000021525 13 1 0.000016759 -0.000016369 -0.000064718 14 35 -0.000087643 -0.000132828 -0.000031773 15 1 -0.000052533 -0.000166044 0.000005400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350490 RMS 0.000124698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176405 RMS 0.000060156 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= -2.46D-07 DEPred=-3.16D-07 R= 7.79D-01 Trust test= 7.79D-01 RLast= 1.08D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00296 0.00670 0.01602 0.01819 0.01884 Eigenvalues --- 0.01924 0.02021 0.02155 0.02273 0.02310 Eigenvalues --- 0.03160 0.06811 0.11921 0.12307 0.15965 Eigenvalues --- 0.15997 0.16000 0.16001 0.16144 0.16255 Eigenvalues --- 0.16741 0.22006 0.22496 0.23544 0.25271 Eigenvalues --- 0.34079 0.34712 0.35114 0.35329 0.35352 Eigenvalues --- 0.35444 0.36292 0.40072 0.43397 0.46037 Eigenvalues --- 0.46065 0.46130 0.50646 0.57547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.64545566D-06. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 1.72639 -0.72639 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00204088 RMS(Int)= 0.00000969 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78274 0.00009 -0.00003 0.00041 0.00038 2.78312 R2 2.76930 -0.00011 0.00056 -0.00054 0.00002 2.76931 R3 3.83121 0.00015 -0.00133 0.00286 0.00153 3.83274 R4 2.07273 -0.00007 0.00014 -0.00060 -0.00045 2.07227 R5 2.58861 -0.00016 0.00013 -0.00038 -0.00025 2.58837 R6 2.04779 -0.00005 0.00006 -0.00020 -0.00013 2.04766 R7 2.65672 0.00005 -0.00007 0.00003 -0.00004 2.65668 R8 2.04833 -0.00002 0.00003 -0.00012 -0.00010 2.04823 R9 2.70254 0.00005 -0.00019 0.00021 0.00002 2.70255 R10 2.05454 -0.00005 0.00006 -0.00022 -0.00016 2.05438 R11 2.62724 -0.00007 0.00008 -0.00027 -0.00018 2.62705 R12 2.55952 0.00005 -0.00009 0.00003 -0.00006 2.55946 R13 2.04971 -0.00004 0.00007 -0.00018 -0.00011 2.04960 R14 1.90637 -0.00002 0.00004 -0.00005 -0.00001 1.90636 R15 1.90683 -0.00003 0.00005 -0.00008 -0.00003 1.90680 A1 2.06359 0.00006 -0.00052 0.00047 -0.00005 2.06354 A2 1.82404 -0.00003 0.00030 -0.00237 -0.00207 1.82196 A3 1.94132 -0.00003 0.00002 0.00145 0.00147 1.94279 A4 1.87513 0.00001 -0.00025 -0.00065 -0.00090 1.87422 A5 1.94841 0.00003 -0.00081 0.00171 0.00090 1.94931 A6 1.78326 -0.00006 0.00170 -0.00138 0.00031 1.78358 A7 2.08573 -0.00001 0.00013 -0.00012 0.00001 2.08573 A8 2.06393 -0.00004 0.00026 -0.00020 0.00006 2.06399 A9 2.13347 0.00005 -0.00039 0.00032 -0.00007 2.13340 A10 2.09374 -0.00003 0.00023 -0.00019 0.00004 2.09378 A11 2.11117 0.00005 -0.00037 0.00030 -0.00006 2.11111 A12 2.07817 -0.00002 0.00014 -0.00011 0.00003 2.07820 A13 2.16607 0.00001 -0.00011 0.00006 -0.00005 2.16601 A14 2.06047 0.00001 -0.00001 0.00008 0.00008 2.06054 A15 2.05662 -0.00002 0.00012 -0.00014 -0.00002 2.05660 A16 2.03536 0.00002 -0.00008 0.00023 0.00015 2.03551 A17 2.09415 -0.00018 0.00061 -0.00104 -0.00043 2.09371 A18 2.15368 0.00016 -0.00053 0.00081 0.00029 2.15396 A19 2.12141 -0.00005 0.00034 -0.00043 -0.00008 2.12133 A20 2.04896 0.00001 -0.00017 0.00015 -0.00002 2.04894 A21 2.11264 0.00004 -0.00018 0.00027 0.00010 2.11274 A22 2.11874 -0.00012 0.00047 -0.00107 -0.00063 2.11810 A23 2.11627 -0.00003 0.00002 -0.00035 -0.00036 2.11591 A24 2.04669 0.00014 -0.00070 0.00095 0.00023 2.04692 D1 0.03125 0.00001 -0.00023 -0.00077 -0.00100 0.03024 D2 -3.12202 0.00001 -0.00040 -0.00055 -0.00095 -3.12297 D3 2.11448 0.00004 -0.00064 -0.00313 -0.00377 2.11071 D4 -1.03879 0.00004 -0.00081 -0.00291 -0.00372 -1.04250 D5 -2.25714 -0.00006 0.00147 -0.00532 -0.00385 -2.26099 D6 0.87278 -0.00006 0.00130 -0.00510 -0.00380 0.86898 D7 -0.03093 -0.00002 -0.00065 0.00042 -0.00022 -0.03115 D8 3.13050 -0.00001 -0.00073 0.00079 0.00006 3.13057 D9 -2.08733 -0.00002 -0.00051 0.00372 0.00321 -2.08412 D10 1.07411 -0.00001 -0.00059 0.00408 0.00349 1.07760 D11 2.25426 0.00003 -0.00198 0.00487 0.00289 2.25714 D12 -0.86750 0.00004 -0.00206 0.00523 0.00317 -0.86432 D13 -0.02146 -0.00000 0.00059 0.00047 0.00105 -0.02041 D14 3.13565 0.00000 0.00031 0.00056 0.00087 3.13653 D15 3.13229 -0.00001 0.00076 0.00024 0.00100 3.13328 D16 0.00622 0.00000 0.00048 0.00034 0.00082 0.00704 D17 0.01056 0.00001 -0.00013 0.00025 0.00011 0.01068 D18 -3.12268 -0.00000 0.00010 -0.00054 -0.00045 -3.12312 D19 3.13693 -0.00000 0.00013 0.00016 0.00029 3.13721 D20 0.00369 -0.00001 0.00036 -0.00064 -0.00027 0.00341 D21 -0.00929 -0.00001 -0.00071 -0.00060 -0.00131 -0.01061 D22 3.13522 -0.00001 -0.00083 -0.00090 -0.00173 3.13349 D23 3.12396 -0.00000 -0.00094 0.00019 -0.00075 3.12321 D24 -0.01471 -0.00000 -0.00106 -0.00011 -0.00117 -0.01588 D25 0.01977 0.00002 0.00108 0.00023 0.00131 0.02108 D26 3.14080 0.00001 0.00116 -0.00015 0.00101 -3.14137 D27 -3.12485 0.00001 0.00120 0.00054 0.00174 -3.12311 D28 -0.00381 0.00000 0.00129 0.00015 0.00144 -0.00237 D29 0.02167 0.00010 0.00370 0.00524 0.00895 0.03062 D30 3.10302 -0.00009 -0.00080 -0.00412 -0.00492 3.09810 D31 -3.11680 0.00011 0.00357 0.00493 0.00850 -3.10830 D32 -0.03545 -0.00008 -0.00093 -0.00443 -0.00536 -0.04081 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.008119 0.001800 NO RMS Displacement 0.002042 0.001200 NO Predicted change in Energy=-1.821332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004301 -0.033336 0.007142 2 6 0 0.005714 -0.031144 1.479904 3 6 0 1.197882 0.006560 2.153258 4 6 0 2.408194 0.017927 1.438109 5 6 0 2.496331 0.004946 0.010756 6 6 0 1.294758 -0.033659 -0.687327 7 1 0 1.277912 -0.045900 -1.771727 8 7 0 3.708875 0.026984 -0.592292 9 1 0 4.562580 0.026261 -0.054825 10 1 0 3.794635 -0.019117 -1.596620 11 1 0 3.336407 0.030356 2.003905 12 1 0 1.226270 0.013725 3.236738 13 1 0 -0.948057 -0.048676 1.993854 14 35 0 -0.953726 -1.749485 -0.493464 15 1 0 -0.670466 0.733447 -0.391935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472764 0.000000 3 C 2.456021 1.369705 0.000000 4 C 2.798034 2.403344 1.405853 0.000000 5 C 2.492327 2.891863 2.505252 1.430130 0.000000 6 C 1.465458 2.521612 2.842521 2.399974 1.390176 7 H 2.187834 3.491677 3.926151 3.403624 2.159717 8 N 3.753243 4.243911 3.720692 2.411303 1.354406 9 H 4.559090 4.808712 4.024576 2.621126 2.067399 10 H 4.115688 4.880683 4.561291 3.336641 2.066357 11 H 3.885106 3.372221 2.143866 1.087133 2.163103 12 H 3.453363 2.139682 1.083876 2.152215 3.467001 13 H 2.203236 1.083574 2.152560 3.402604 3.974842 14 Br 2.028199 2.787006 3.836437 4.261130 3.903225 15 H 1.096600 2.132041 3.239922 3.652284 3.274367 6 7 8 9 10 6 C 0.000000 7 H 1.084600 0.000000 8 N 2.416748 2.702954 0.000000 9 H 3.329010 3.707021 1.008803 0.000000 10 H 2.660152 2.522950 1.009036 1.723059 0.000000 11 H 3.378632 4.301002 2.622782 2.396224 3.629904 12 H 3.924949 5.009087 4.563440 4.686738 5.473475 13 H 3.495594 4.374306 5.327373 5.879611 5.948572 14 Br 2.835018 3.084861 4.990538 5.811654 5.172820 15 H 2.130215 2.511451 4.440480 5.291364 4.685589 11 12 13 14 15 11 H 0.000000 12 H 2.443938 0.000000 13 H 4.285205 2.505265 0.000000 14 Br 5.273512 4.666445 3.013227 0.000000 15 H 4.721167 4.157268 2.526018 2.501100 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.259269 0.229178 0.829916 2 6 0 -0.034154 1.600718 0.380680 3 6 0 -1.246824 1.877824 -0.192672 4 6 0 -2.190418 0.850996 -0.370655 5 6 0 -1.981547 -0.507360 0.024964 6 6 0 -0.755225 -0.804858 0.608244 7 1 0 -0.520764 -1.812183 0.934869 8 7 0 -2.953626 -1.428258 -0.178572 9 1 0 -3.821719 -1.184073 -0.630756 10 1 0 -2.812883 -2.398804 0.058889 11 1 0 -3.135952 1.101923 -0.844848 12 1 0 -1.489351 2.879780 -0.527417 13 1 0 0.722719 2.361922 0.528483 14 35 0 1.908477 -0.304236 -0.223256 15 1 0 0.630028 0.218509 1.861883 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7881745 0.8430425 0.6948432 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.1393038774 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 0.259269 0.229178 0.829916 2 C 2 1.9255 1.100 -0.034154 1.600718 0.380680 3 C 3 1.9255 1.100 -1.246824 1.877824 -0.192672 4 C 4 1.9255 1.100 -2.190418 0.850996 -0.370655 5 C 5 1.9255 1.100 -1.981547 -0.507360 0.024964 6 C 6 1.9255 1.100 -0.755225 -0.804858 0.608244 7 H 7 1.4430 1.100 -0.520764 -1.812183 0.934869 8 N 8 1.8300 1.100 -2.953626 -1.428258 -0.178572 9 H 9 1.4430 1.100 -3.821719 -1.184073 -0.630756 10 H 10 1.4430 1.100 -2.812883 -2.398804 0.058889 11 H 11 1.4430 1.100 -3.135952 1.101923 -0.844848 12 H 12 1.4430 1.100 -1.489351 2.879780 -0.527417 13 H 13 1.4430 1.100 0.722719 2.361922 0.528483 14 Br 14 2.0945 1.100 1.908477 -0.304236 -0.223256 15 H 15 1.4430 1.100 0.630028 0.218509 1.861883 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.77D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000103 0.000006 0.000269 Ang= -0.03 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= 5896812. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1394. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 830 528. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1394. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1391 1389. Error on total polarization charges = 0.00630 SCF Done: E(RB3LYP) = -2859.08654378 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000372354 0.000098113 0.000016458 2 6 0.000012588 0.000044511 0.000014997 3 6 -0.000095745 0.000016625 0.000033204 4 6 0.000041101 0.000030227 0.000033914 5 6 -0.000179710 -0.000150105 -0.000075755 6 6 -0.000141820 -0.000009971 0.000065508 7 1 -0.000007590 -0.000023420 0.000000780 8 7 0.000258188 0.000443755 -0.000088246 9 1 -0.000048778 -0.000121827 0.000071988 10 1 -0.000034739 -0.000136940 0.000012393 11 1 0.000007688 0.000019635 -0.000001359 12 1 0.000037556 0.000011561 0.000015679 13 1 -0.000031843 -0.000040370 -0.000054952 14 35 -0.000074486 -0.000055672 -0.000039714 15 1 -0.000114764 -0.000126125 -0.000004894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443755 RMS 0.000116619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162031 RMS 0.000055070 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= -2.72D-06 DEPred=-1.82D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 5.0454D-01 5.4973D-02 Trust test= 1.50D+00 RLast= 1.83D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00451 0.01580 0.01792 0.01891 Eigenvalues --- 0.02015 0.02024 0.02158 0.02280 0.02405 Eigenvalues --- 0.03610 0.06742 0.11479 0.13169 0.15573 Eigenvalues --- 0.15995 0.15998 0.16003 0.16043 0.16663 Eigenvalues --- 0.17689 0.21876 0.22597 0.23770 0.24889 Eigenvalues --- 0.33967 0.34739 0.35096 0.35261 0.35367 Eigenvalues --- 0.35458 0.40006 0.40169 0.43399 0.46053 Eigenvalues --- 0.46092 0.46182 0.52023 1.01114 Eigenvalue 1 is 2.91D-05 Eigenvector: D29 D31 D32 D30 D4 1 0.53243 0.50573 -0.31172 -0.28502 -0.18234 D3 D6 D5 D10 D9 1 -0.18107 -0.16209 -0.16082 0.15117 0.13463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.49866885D-04. 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. Use linear search instead of GDIIS. RFO step: Lambda=-1.49866958D-04 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06344935 RMS(Int)= 0.03606246 Iteration 2 RMS(Cart)= 0.03357617 RMS(Int)= 0.01205084 Iteration 3 RMS(Cart)= 0.00319395 RMS(Int)= 0.01157762 Iteration 4 RMS(Cart)= 0.00002612 RMS(Int)= 0.01157760 Iteration 5 RMS(Cart)= 0.00000093 RMS(Int)= 0.01157760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78312 -0.00001 0.00000 0.01476 0.01507 2.79819 R2 2.76931 -0.00014 0.00000 0.00546 0.00571 2.77503 R3 3.83274 0.00008 0.00000 0.04502 0.04502 3.87776 R4 2.07227 -0.00000 0.00000 -0.01583 -0.01583 2.05644 R5 2.58837 -0.00001 0.00000 -0.00943 -0.00938 2.57899 R6 2.04766 0.00000 0.00000 -0.00487 -0.00487 2.04279 R7 2.65668 0.00004 0.00000 -0.00148 -0.00174 2.65494 R8 2.04823 0.00002 0.00000 -0.00371 -0.00371 2.04452 R9 2.70255 0.00006 0.00000 -0.00107 -0.00139 2.70117 R10 2.05438 0.00001 0.00000 -0.00589 -0.00589 2.04850 R11 2.62705 0.00000 0.00000 -0.00676 -0.00682 2.62023 R12 2.55946 0.00016 0.00000 -0.00263 -0.00263 2.55683 R13 2.04960 -0.00000 0.00000 -0.00390 -0.00390 2.04569 R14 1.90636 -0.00001 0.00000 -0.00007 -0.00007 1.90630 R15 1.90680 -0.00001 0.00000 -0.00083 -0.00083 1.90597 A1 2.06354 0.00006 0.00000 -0.00571 -0.00709 2.05646 A2 1.82196 0.00000 0.00000 -0.07038 -0.07172 1.75025 A3 1.94279 -0.00006 0.00000 0.05208 0.05113 1.99392 A4 1.87422 0.00001 0.00000 -0.03462 -0.03674 1.83748 A5 1.94931 0.00004 0.00000 0.02501 0.02360 1.97291 A6 1.78358 -0.00009 0.00000 0.02455 0.02604 1.80961 A7 2.08573 0.00001 0.00000 0.00105 0.00137 2.08711 A8 2.06399 -0.00006 0.00000 0.00395 0.00379 2.06778 A9 2.13340 0.00006 0.00000 -0.00502 -0.00518 2.12822 A10 2.09378 -0.00005 0.00000 0.00323 0.00298 2.09675 A11 2.11111 0.00007 0.00000 -0.00473 -0.00461 2.10650 A12 2.07820 -0.00002 0.00000 0.00160 0.00171 2.07991 A13 2.16601 0.00001 0.00000 -0.00265 -0.00333 2.16269 A14 2.06054 0.00001 0.00000 0.00287 0.00313 2.06367 A15 2.05660 -0.00001 0.00000 -0.00009 0.00017 2.05677 A16 2.03551 -0.00001 0.00000 0.00485 0.00435 2.03985 A17 2.09371 -0.00012 0.00000 -0.01263 -0.01246 2.08126 A18 2.15396 0.00013 0.00000 0.00782 0.00799 2.16195 A19 2.12133 -0.00002 0.00000 -0.00089 -0.00078 2.12055 A20 2.04894 -0.00000 0.00000 -0.00213 -0.00223 2.04671 A21 2.11274 0.00002 0.00000 0.00278 0.00269 2.11542 A22 2.11810 -0.00009 0.00000 -0.02489 -0.07341 2.04469 A23 2.11591 -0.00001 0.00000 -0.01638 -0.06481 2.05111 A24 2.04692 0.00008 0.00000 0.00268 -0.05829 1.98863 D1 0.03024 0.00000 0.00000 -0.03466 -0.03487 -0.00462 D2 -3.12297 0.00001 0.00000 -0.03602 -0.03625 3.12397 D3 2.11071 0.00005 0.00000 -0.13579 -0.13455 1.97616 D4 -1.04250 0.00007 0.00000 -0.13715 -0.13592 -1.17843 D5 -2.26099 -0.00007 0.00000 -0.12173 -0.12261 -2.38361 D6 0.86898 -0.00006 0.00000 -0.12309 -0.12399 0.74499 D7 -0.03115 0.00001 0.00000 -0.02136 -0.02101 -0.05216 D8 3.13057 0.00000 0.00000 -0.00771 -0.00742 3.12315 D9 -2.08412 -0.00004 0.00000 0.10042 0.09994 -1.98418 D10 1.07760 -0.00005 0.00000 0.11408 0.11353 1.19113 D11 2.25714 0.00003 0.00000 0.07811 0.07839 2.33553 D12 -0.86432 0.00003 0.00000 0.09176 0.09197 -0.77235 D13 -0.02041 -0.00000 0.00000 0.04238 0.04244 0.02203 D14 3.13653 0.00001 0.00000 0.03449 0.03450 -3.11216 D15 3.13328 -0.00002 0.00000 0.04373 0.04381 -3.10610 D16 0.00704 -0.00001 0.00000 0.03584 0.03586 0.04290 D17 0.01068 0.00000 0.00000 0.00460 0.00457 0.01525 D18 -3.12312 0.00001 0.00000 -0.01449 -0.01457 -3.13769 D19 3.13721 -0.00001 0.00000 0.01229 0.01233 -3.13364 D20 0.00341 -0.00000 0.00000 -0.00680 -0.00681 -0.00339 D21 -0.01061 0.00000 0.00000 -0.05898 -0.05910 -0.06970 D22 3.13349 -0.00001 0.00000 -0.07791 -0.07791 3.05558 D23 3.12321 -0.00000 0.00000 -0.03992 -0.04001 3.08320 D24 -0.01588 -0.00001 0.00000 -0.05884 -0.05883 -0.07471 D25 0.02108 -0.00001 0.00000 0.06498 0.06487 0.08595 D26 -3.14137 -0.00000 0.00000 0.05077 0.05069 -3.09068 D27 -3.12311 0.00000 0.00000 0.08459 0.08461 -3.03850 D28 -0.00237 0.00000 0.00000 0.07038 0.07043 0.06805 D29 0.03062 0.00013 0.00000 0.41092 0.39447 0.42508 D30 3.09810 -0.00012 0.00000 -0.22167 -0.20527 2.89283 D31 -3.10830 0.00012 0.00000 0.39066 0.37426 -2.73403 D32 -0.04081 -0.00012 0.00000 -0.24193 -0.22548 -0.26629 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.342175 0.001800 NO RMS Displacement 0.079243 0.001200 NO Predicted change in Energy=-5.909375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001541 0.009788 -0.008496 2 6 0 0.006098 0.004257 1.472226 3 6 0 1.194941 -0.010727 2.142260 4 6 0 2.406055 0.005939 1.430391 5 6 0 2.492383 0.056707 0.004508 6 6 0 1.298080 0.004712 -0.697987 7 1 0 1.284172 -0.008932 -1.780346 8 7 0 3.707048 0.170264 -0.580591 9 1 0 4.503804 -0.154810 -0.054169 10 1 0 3.766868 -0.015520 -1.570123 11 1 0 3.332231 -0.010398 1.993443 12 1 0 1.219155 -0.042367 3.223438 13 1 0 -0.942272 0.024663 1.990620 14 35 0 -0.815284 -1.835806 -0.379142 15 1 0 -0.713211 0.701117 -0.450555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480739 0.000000 3 C 2.459751 1.364741 0.000000 4 C 2.802160 2.400323 1.404932 0.000000 5 C 2.491318 2.887657 2.501577 1.429395 0.000000 6 C 1.468481 2.525677 2.842160 2.399500 1.386565 7 H 2.187452 3.494692 3.923621 3.401128 2.156336 8 N 3.752843 4.235404 3.709091 2.400757 1.353014 9 H 4.505502 4.752320 3.974121 2.574938 2.023362 10 H 4.076396 4.837320 4.516261 3.294746 2.027064 11 H 3.886086 3.366756 2.142465 1.084019 2.160026 12 H 3.454084 2.130827 1.081912 2.150833 3.463009 13 H 2.210762 1.080997 2.142878 3.394924 3.967685 14 Br 2.052022 2.736432 3.705318 4.128372 3.830072 15 H 1.088220 2.167973 3.297037 3.708242 3.301240 6 7 8 9 10 6 C 0.000000 7 H 1.082535 0.000000 8 N 2.417502 2.709585 0.000000 9 H 3.273624 3.656090 1.008768 0.000000 10 H 2.618386 2.491589 1.008596 1.691328 0.000000 11 H 3.373692 4.293720 2.607447 2.363505 3.589977 12 H 3.922501 5.004318 4.550325 4.641580 5.428608 13 H 3.499740 4.379311 5.314932 5.820062 5.903940 14 Br 2.820545 3.115856 4.951402 5.587848 5.072277 15 H 2.142777 2.502410 4.453920 5.301602 4.673127 11 12 13 14 15 11 H 0.000000 12 H 2.445199 0.000000 13 H 4.274648 2.489197 0.000000 14 Br 5.114993 4.509317 3.015500 0.000000 15 H 4.779643 4.217231 2.543500 2.539979 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.259730 0.198545 0.932861 2 6 0 0.017121 1.580546 0.459783 3 6 0 -1.134574 1.870021 -0.212764 4 6 0 -2.094946 0.868019 -0.430739 5 6 0 -1.961430 -0.478420 0.030179 6 6 0 -0.770087 -0.811227 0.656681 7 1 0 -0.575611 -1.822288 0.991071 8 7 0 -2.988308 -1.341894 -0.144695 9 1 0 -3.633800 -1.143811 -0.894172 10 1 0 -2.798081 -2.324159 -0.017277 11 1 0 -2.996808 1.130916 -0.971689 12 1 0 -1.317979 2.867271 -0.590107 13 1 0 0.760742 2.335917 0.671908 14 35 0 1.855064 -0.318605 -0.249620 15 1 0 0.657560 0.135682 1.943803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7571155 0.8685600 0.7231219 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 549.6161389791 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 0.259730 0.198545 0.932861 2 C 2 1.9255 1.100 0.017121 1.580546 0.459783 3 C 3 1.9255 1.100 -1.134574 1.870021 -0.212764 4 C 4 1.9255 1.100 -2.094946 0.868019 -0.430739 5 C 5 1.9255 1.100 -1.961430 -0.478420 0.030179 6 C 6 1.9255 1.100 -0.770087 -0.811227 0.656681 7 H 7 1.4430 1.100 -0.575611 -1.822288 0.991071 8 N 8 1.8300 1.100 -2.988308 -1.341894 -0.144695 9 H 9 1.4430 1.100 -3.633800 -1.143811 -0.894172 10 H 10 1.4430 1.100 -2.798081 -2.324159 -0.017277 11 H 11 1.4430 1.100 -2.996808 1.130916 -0.971689 12 H 12 1.4430 1.100 -1.317979 2.867271 -0.590107 13 H 13 1.4430 1.100 0.760742 2.335917 0.671908 14 Br 14 2.0945 1.100 1.855064 -0.318605 -0.249620 15 H 15 1.4430 1.100 0.657560 0.135682 1.943803 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.78D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.004447 0.000495 0.010122 Ang= -1.27 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= 5829708. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1390. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 1380 1227. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1390. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 966 869. Error on total polarization charges = 0.00624 SCF Done: E(RB3LYP) = -2859.08597817 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.005463066 -0.006857671 0.004241547 2 6 -0.002960161 0.002892734 -0.007934058 3 6 0.004973259 -0.000860263 0.002463092 4 6 -0.003609413 0.001583868 -0.000631697 5 6 -0.010229734 -0.002103199 0.006020715 6 6 -0.002710373 0.002855315 0.002906503 7 1 0.000024577 -0.000099626 -0.001562459 8 7 0.007864390 0.000340408 -0.004257413 9 1 0.003699377 0.000238445 0.000355199 10 1 0.001396166 -0.000466194 -0.003200186 11 1 0.001821387 -0.000306264 0.001203457 12 1 0.000362943 0.000082969 0.001411153 13 1 -0.002059163 -0.000948229 0.000178280 14 35 -0.000785870 0.002642015 -0.000653971 15 1 -0.003250450 0.001005692 -0.000540162 ------------------------------------------------------------------- Cartesian Forces: Max 0.010229734 RMS 0.003440150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014716003 RMS 0.002271956 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 9 DE= 5.66D-04 DEPred=-5.91D-04 R=-9.57D-01 Trust test=-9.57D-01 RLast= 7.50D-01 DXMaxT set to 1.50D-01 ITU= -1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00523 0.01581 0.01799 0.01896 Eigenvalues --- 0.02027 0.02035 0.02171 0.02296 0.02488 Eigenvalues --- 0.03504 0.06804 0.11671 0.13284 0.15643 Eigenvalues --- 0.15977 0.16002 0.16013 0.16021 0.16245 Eigenvalues --- 0.17681 0.21821 0.22514 0.23756 0.25000 Eigenvalues --- 0.33972 0.34723 0.35091 0.35260 0.35368 Eigenvalues --- 0.35462 0.40002 0.40308 0.43404 0.46060 Eigenvalues --- 0.46095 0.46598 0.53857 1.21285 RFO step: Lambda=-7.17368101D-05 EMin= 3.15239471D-03 Quartic linear search produced a step of -0.65146. Iteration 1 RMS(Cart)= 0.04183647 RMS(Int)= 0.00807517 Iteration 2 RMS(Cart)= 0.00702206 RMS(Int)= 0.00305362 Iteration 3 RMS(Cart)= 0.00013885 RMS(Int)= 0.00305023 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00305023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79819 -0.00432 -0.00982 -0.00096 -0.01088 2.78731 R2 2.77503 -0.00166 -0.00372 -0.00168 -0.00551 2.76952 R3 3.87776 -0.00192 -0.02933 0.00738 -0.02195 3.85581 R4 2.05644 0.00298 0.01032 -0.00053 0.00979 2.06623 R5 2.57899 0.00587 0.00611 0.00151 0.00763 2.58662 R6 2.04279 0.00187 0.00317 0.00046 0.00363 2.04642 R7 2.65494 -0.00025 0.00113 -0.00049 0.00076 2.65570 R8 2.04452 0.00141 0.00242 0.00020 0.00262 2.04714 R9 2.70117 0.00103 0.00090 0.00082 0.00184 2.70300 R10 2.04850 0.00218 0.00383 0.00054 0.00437 2.05287 R11 2.62023 0.00118 0.00444 -0.00099 0.00344 2.62367 R12 2.55683 0.01472 0.00171 0.00753 0.00925 2.56607 R13 2.04569 0.00157 0.00254 0.00038 0.00292 2.04862 R14 1.90630 0.00303 0.00004 0.00205 0.00210 1.90839 R15 1.90597 0.00331 0.00054 0.00206 0.00260 1.90857 A1 2.05646 0.00051 0.00462 0.00079 0.00593 2.06238 A2 1.75025 0.00108 0.04672 -0.01012 0.03702 1.78727 A3 1.99392 -0.00143 -0.03331 0.00536 -0.02748 1.96644 A4 1.83748 0.00077 0.02394 -0.00235 0.02229 1.85977 A5 1.97291 0.00077 -0.01538 0.00669 -0.00803 1.96488 A6 1.80961 -0.00179 -0.01696 -0.00510 -0.02264 1.78698 A7 2.08711 0.00028 -0.00090 -0.00008 -0.00110 2.08601 A8 2.06778 -0.00098 -0.00247 -0.00068 -0.00309 2.06469 A9 2.12822 0.00071 0.00337 0.00078 0.00422 2.13244 A10 2.09675 -0.00118 -0.00194 -0.00100 -0.00284 2.09392 A11 2.10650 0.00093 0.00300 0.00062 0.00358 2.11008 A12 2.07991 0.00025 -0.00112 0.00040 -0.00076 2.07915 A13 2.16269 0.00014 0.00217 0.00024 0.00261 2.16530 A14 2.06367 -0.00016 -0.00204 -0.00003 -0.00215 2.06152 A15 2.05677 0.00002 -0.00011 -0.00022 -0.00041 2.05636 A16 2.03985 -0.00100 -0.00283 0.00000 -0.00273 2.03712 A17 2.08126 0.00200 0.00812 -0.00037 0.00775 2.08900 A18 2.16195 -0.00100 -0.00520 0.00026 -0.00494 2.15701 A19 2.12055 0.00131 0.00051 0.00011 0.00046 2.12101 A20 2.04671 -0.00059 0.00145 0.00010 0.00163 2.04834 A21 2.11542 -0.00071 -0.00175 -0.00015 -0.00182 2.11360 A22 2.04469 0.00244 0.04782 -0.00217 0.06007 2.10476 A23 2.05111 0.00086 0.04222 -0.00432 0.05233 2.10343 A24 1.98863 -0.00180 0.03797 -0.00606 0.04699 2.03562 D1 -0.00462 -0.00054 0.02271 -0.01204 0.01071 0.00608 D2 3.12397 -0.00016 0.02361 -0.01000 0.01365 3.13762 D3 1.97616 0.00132 0.08765 -0.02117 0.06605 2.04221 D4 -1.17843 0.00170 0.08855 -0.01912 0.06899 -1.10944 D5 -2.38361 -0.00067 0.07988 -0.03066 0.04959 -2.33402 D6 0.74499 -0.00029 0.08078 -0.02862 0.05253 0.79752 D7 -0.05216 0.00092 0.01369 0.00953 0.02315 -0.02901 D8 3.12315 0.00061 0.00483 0.00779 0.01257 3.13572 D9 -1.98418 -0.00118 -0.06511 0.02319 -0.04176 -2.02594 D10 1.19113 -0.00149 -0.07396 0.02145 -0.05234 1.13879 D11 2.33553 0.00014 -0.05107 0.02742 -0.02377 2.31176 D12 -0.77235 -0.00018 -0.05992 0.02568 -0.03435 -0.80670 D13 0.02203 0.00015 -0.02765 0.00848 -0.01918 0.00285 D14 -3.11216 0.00012 -0.02248 0.00499 -0.01749 -3.12965 D15 -3.10610 -0.00023 -0.02854 0.00637 -0.02218 -3.12828 D16 0.04290 -0.00026 -0.02336 0.00289 -0.02049 0.02241 D17 0.01525 -0.00013 -0.00298 -0.00210 -0.00508 0.01017 D18 -3.13769 0.00023 0.00949 -0.00214 0.00737 -3.13033 D19 -3.13364 -0.00010 -0.00804 0.00133 -0.00672 -3.14036 D20 -0.00339 0.00026 0.00443 0.00129 0.00572 0.00233 D21 -0.06970 0.00062 0.03850 -0.00061 0.03792 -0.03178 D22 3.05558 0.00018 0.05076 -0.00725 0.04349 3.09907 D23 3.08320 0.00026 0.02607 -0.00058 0.02552 3.10872 D24 -0.07471 -0.00017 0.03832 -0.00722 0.03109 -0.04362 D25 0.08595 -0.00094 -0.04226 -0.00338 -0.04560 0.04035 D26 -3.09068 -0.00060 -0.03302 -0.00157 -0.03456 -3.12524 D27 -3.03850 -0.00051 -0.05512 0.00360 -0.05154 -3.09004 D28 0.06805 -0.00018 -0.04588 0.00541 -0.04050 0.02755 D29 0.42508 -0.00091 -0.25698 0.01914 -0.23594 0.18915 D30 2.89283 0.00063 0.13373 -0.00168 0.13016 3.02299 D31 -2.73403 -0.00138 -0.24382 0.01201 -0.22993 -2.96396 D32 -0.26629 0.00016 0.14689 -0.00882 0.13617 -0.13012 Item Value Threshold Converged? Maximum Force 0.014716 0.000450 NO RMS Force 0.002272 0.000300 NO Maximum Displacement 0.202321 0.001800 NO RMS Displacement 0.044898 0.001200 NO Predicted change in Energy=-5.156722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002261 -0.012644 0.001267 2 6 0 0.003405 -0.010493 1.476247 3 6 0 1.194998 -0.001901 2.149734 4 6 0 2.405173 0.008259 1.435353 5 6 0 2.492654 0.022454 0.007735 6 6 0 1.293743 -0.013260 -0.691519 7 1 0 1.277687 -0.020503 -1.775457 8 7 0 3.710008 0.081654 -0.590977 9 1 0 4.554468 -0.047747 -0.052466 10 1 0 3.793634 -0.010437 -1.593261 11 1 0 3.333128 0.004117 2.000153 12 1 0 1.222018 -0.011256 3.232654 13 1 0 -0.949693 -0.006244 1.990346 14 35 0 -0.891738 -1.794452 -0.433690 15 1 0 -0.700137 0.711339 -0.420644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474982 0.000000 3 C 2.457367 1.368778 0.000000 4 C 2.798397 2.402189 1.405335 0.000000 5 C 2.490649 2.890324 2.504529 1.430367 0.000000 6 C 1.465564 2.522735 2.842991 2.399859 1.388387 7 H 2.187126 3.492488 3.926106 3.403139 2.158185 8 N 3.755933 4.245093 3.720720 2.411223 1.357907 9 H 4.552660 4.801096 4.017192 2.614616 2.063887 10 H 4.113032 4.877265 4.556643 3.331769 2.063206 11 H 3.884650 3.370719 2.143365 1.086332 2.162514 12 H 3.453936 2.137752 1.083297 2.151866 3.466375 13 H 2.205152 1.082919 2.150610 3.400493 3.972572 14 Br 2.040407 2.762544 3.773829 4.196750 3.866537 15 H 1.093400 2.148071 3.272169 3.685376 3.294235 6 7 8 9 10 6 C 0.000000 7 H 1.084081 0.000000 8 N 2.420217 2.707326 0.000000 9 H 3.322936 3.702261 1.009877 0.000000 10 H 2.657555 2.522556 1.009974 1.718811 0.000000 11 H 3.377054 4.298916 2.619543 2.389059 3.622831 12 H 3.924829 5.008429 4.562771 4.679591 5.468333 13 H 3.496492 4.375237 5.327643 5.871167 5.944865 14 Br 2.831157 3.107030 4.971980 5.732144 5.145875 15 H 2.138685 2.506570 4.458127 5.321902 4.699997 11 12 13 14 15 11 H 0.000000 12 H 2.444603 0.000000 13 H 4.282846 2.501936 0.000000 14 Br 5.196916 4.592367 3.012806 0.000000 15 H 4.756853 4.190873 2.527861 2.513140 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.259565 0.215317 0.880454 2 6 0 -0.006511 1.591639 0.421635 3 6 0 -1.190225 1.877151 -0.203550 4 6 0 -2.142569 0.862709 -0.400820 5 6 0 -1.970657 -0.491563 0.026196 6 6 0 -0.764400 -0.804803 0.638113 7 1 0 -0.552951 -1.813048 0.975697 8 7 0 -2.970753 -1.389668 -0.166494 9 1 0 -3.763531 -1.159198 -0.748077 10 1 0 -2.826824 -2.368719 0.035473 11 1 0 -3.067047 1.120354 -0.909816 12 1 0 -1.404249 2.877724 -0.559333 13 1 0 0.747058 2.347929 0.602941 14 35 0 1.882768 -0.313138 -0.237226 15 1 0 0.654735 0.179763 1.899326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7657736 0.8548593 0.7077700 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 547.5082865280 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 0.259565 0.215317 0.880454 2 C 2 1.9255 1.100 -0.006511 1.591639 0.421635 3 C 3 1.9255 1.100 -1.190225 1.877151 -0.203550 4 C 4 1.9255 1.100 -2.142569 0.862709 -0.400820 5 C 5 1.9255 1.100 -1.970657 -0.491563 0.026196 6 C 6 1.9255 1.100 -0.764400 -0.804803 0.638113 7 H 7 1.4430 1.100 -0.552951 -1.813048 0.975697 8 N 8 1.8300 1.100 -2.970753 -1.389668 -0.166494 9 H 9 1.4430 1.100 -3.763531 -1.159198 -0.748077 10 H 10 1.4430 1.100 -2.826824 -2.368719 0.035473 11 H 11 1.4430 1.100 -3.067047 1.120354 -0.909816 12 H 12 1.4430 1.100 -1.404249 2.877724 -0.559333 13 H 13 1.4430 1.100 0.747058 2.347929 0.602941 14 Br 14 2.0945 1.100 1.882768 -0.313138 -0.237226 15 H 15 1.4430 1.100 0.654735 0.179763 1.899326 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.77D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999984 -0.001917 0.000108 0.005356 Ang= -0.65 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999985 0.002528 -0.000402 -0.004767 Ang= 0.62 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= 5812992. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1377. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 915 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1377. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-15 for 859 576. Error on total polarization charges = 0.00632 SCF Done: E(RB3LYP) = -2859.08657853 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.001254805 -0.002095548 0.001061416 2 6 -0.000591485 0.000978846 -0.002074905 3 6 0.001142963 -0.000092744 0.000565033 4 6 -0.000631133 0.000174100 -0.000298418 5 6 0.001257380 -0.000642957 0.000315920 6 6 -0.001036522 0.000933488 0.000306904 7 1 -0.000017337 -0.000178058 -0.000394608 8 7 -0.000270757 0.001268518 -0.000112739 9 1 -0.000407069 -0.000277507 -0.000254359 10 1 0.000036353 -0.000767841 0.000414674 11 1 0.000439413 -0.000048229 0.000323629 12 1 0.000129839 0.000051737 0.000394914 13 1 -0.000511025 -0.000563774 0.000030664 14 35 -0.000101906 0.000913292 -0.000228417 15 1 -0.000693521 0.000346677 -0.000049709 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095548 RMS 0.000737877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001463714 RMS 0.000374978 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 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 9 11 DE= -3.48D-05 DEPred=-5.16D-04 R= 6.74D-02 Trust test= 6.74D-02 RLast= 3.22D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01042 0.00025 0.00397 0.00825 0.01624 Eigenvalues --- 0.01907 0.02028 0.02052 0.02193 0.02319 Eigenvalues --- 0.03583 0.04530 0.05315 0.11655 0.13910 Eigenvalues --- 0.15917 0.15932 0.15998 0.16013 0.16374 Eigenvalues --- 0.16544 0.20938 0.21752 0.22834 0.23667 Eigenvalues --- 0.28087 0.33964 0.34602 0.35089 0.35314 Eigenvalues --- 0.35379 0.35568 0.39619 0.42179 0.43416 Eigenvalues --- 0.45430 0.46096 0.47663 0.62137 RFO step: Lambda=-1.04779302D-02 EMin=-1.04238062D-02 I= 1 Eig= -1.04D-02 Dot1= 1.41D-04 I= 1 Stepn= 1.88D-01 RXN= 1.87D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.41D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.87D-01 in eigenvector direction(s). Step.Grad= 7.06D-05. Quartic linear search produced a step of -0.11742. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02998564 RMS(Int)= 0.00083565 Iteration 2 RMS(Cart)= 0.00084194 RMS(Int)= 0.00026431 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00026431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78731 -0.00109 -0.00049 -0.01298 -0.01343 2.77389 R2 2.76952 -0.00058 -0.00002 -0.00347 -0.00343 2.76609 R3 3.85581 -0.00070 -0.00271 -0.00875 -0.01146 3.84435 R4 2.06623 0.00069 0.00071 0.00874 0.00945 2.07567 R5 2.58662 0.00146 0.00021 0.00632 0.00650 2.59312 R6 2.04642 0.00046 0.00015 0.00334 0.00349 2.04991 R7 2.65570 -0.00011 0.00011 0.00031 0.00036 2.65606 R8 2.04714 0.00040 0.00013 -0.00099 -0.00086 2.04628 R9 2.70300 0.00003 -0.00005 -0.00107 -0.00117 2.70183 R10 2.05287 0.00054 0.00018 0.00337 0.00354 2.05641 R11 2.62367 0.00066 0.00040 -0.00958 -0.00916 2.61451 R12 2.56607 -0.00059 -0.00078 0.05288 0.05210 2.61818 R13 2.04862 0.00040 0.00012 0.00204 0.00216 2.05077 R14 1.90839 -0.00045 -0.00024 0.01618 0.01594 1.92434 R15 1.90857 -0.00033 -0.00021 0.01609 0.01588 1.92445 A1 2.06238 0.00011 0.00014 0.01113 0.01101 2.07340 A2 1.78727 0.00042 0.00407 0.03314 0.03637 1.82364 A3 1.96644 -0.00039 -0.00278 -0.02870 -0.03141 1.93503 A4 1.85977 0.00006 0.00170 0.02459 0.02531 1.88508 A5 1.96488 0.00022 -0.00183 0.00031 -0.00156 1.96333 A6 1.78698 -0.00046 -0.00040 -0.04001 -0.04003 1.74695 A7 2.08601 0.00020 -0.00003 -0.00523 -0.00518 2.08083 A8 2.06469 -0.00031 -0.00008 -0.00037 -0.00063 2.06406 A9 2.13244 0.00012 0.00011 0.00537 0.00530 2.13775 A10 2.09392 -0.00031 -0.00002 -0.00523 -0.00523 2.08869 A11 2.11008 0.00028 0.00012 0.00352 0.00355 2.11363 A12 2.07915 0.00002 -0.00011 0.00187 0.00167 2.08082 A13 2.16530 -0.00010 0.00008 0.00502 0.00514 2.17044 A14 2.06152 0.00001 -0.00012 -0.00176 -0.00190 2.05962 A15 2.05636 0.00009 0.00003 -0.00327 -0.00327 2.05309 A16 2.03712 -0.00001 -0.00019 -0.00117 -0.00156 2.03556 A17 2.08900 0.00031 0.00055 0.00688 0.00703 2.09603 A18 2.15701 -0.00029 -0.00036 -0.00619 -0.00694 2.15007 A19 2.12101 0.00012 0.00004 -0.00396 -0.00373 2.11728 A20 2.04834 -0.00007 0.00007 0.00565 0.00557 2.05390 A21 2.11360 -0.00004 -0.00010 -0.00204 -0.00230 2.11130 A22 2.10476 -0.00012 0.00157 0.01687 0.01919 2.12395 A23 2.10343 -0.00008 0.00147 -0.00136 0.00085 2.10429 A24 2.03562 -0.00004 0.00133 -0.03179 -0.02968 2.00594 D1 0.00608 -0.00008 0.00284 -0.01325 -0.01060 -0.00451 D2 3.13762 0.00008 0.00265 -0.03761 -0.03509 3.10253 D3 2.04221 0.00035 0.00804 0.04662 0.05503 2.09724 D4 -1.10944 0.00051 0.00786 0.02226 0.03054 -1.07890 D5 -2.33402 -0.00011 0.00857 0.00701 0.01540 -2.31861 D6 0.79752 0.00005 0.00839 -0.01734 -0.00909 0.78843 D7 -0.02901 0.00026 -0.00025 0.02002 0.01996 -0.00905 D8 3.13572 0.00010 -0.00060 0.03711 0.03669 -3.11078 D9 -2.02594 -0.00038 -0.00683 -0.04616 -0.05323 -2.07917 D10 1.13879 -0.00054 -0.00718 -0.02907 -0.03650 1.10228 D11 2.31176 0.00002 -0.00641 -0.01271 -0.01910 2.29266 D12 -0.80670 -0.00013 -0.00677 0.00437 -0.00237 -0.80907 D13 0.00285 -0.00004 -0.00273 0.00589 0.00321 0.00606 D14 -3.12965 0.00001 -0.00200 -0.01458 -0.01659 3.13695 D15 -3.12828 -0.00020 -0.00254 0.03127 0.02882 -3.09946 D16 0.02241 -0.00015 -0.00181 0.01079 0.00902 0.03143 D17 0.01017 -0.00000 0.00006 -0.00454 -0.00448 0.00569 D18 -3.13033 0.00010 0.00085 0.00243 0.00324 -3.12709 D19 -3.14036 -0.00005 -0.00066 0.01558 0.01496 -3.12540 D20 0.00233 0.00005 0.00013 0.02256 0.02267 0.02500 D21 -0.03178 0.00017 0.00249 0.01060 0.01311 -0.01867 D22 3.09907 0.00013 0.00404 -0.03744 -0.03357 3.06549 D23 3.10872 0.00007 0.00170 0.00365 0.00542 3.11414 D24 -0.04362 0.00003 0.00326 -0.04439 -0.04126 -0.08488 D25 0.04035 -0.00029 -0.00226 -0.01846 -0.02071 0.01964 D26 -3.12524 -0.00013 -0.00189 -0.03608 -0.03788 3.12006 D27 -3.09004 -0.00025 -0.00388 0.03155 0.02746 -3.06258 D28 0.02755 -0.00008 -0.00351 0.01393 0.01029 0.03784 D29 0.18915 0.00029 -0.01862 0.06848 0.04999 0.23914 D30 3.02299 -0.00064 0.00882 0.00101 0.00973 3.03272 D31 -2.96396 0.00024 -0.01695 0.01701 0.00016 -2.96380 D32 -0.13012 -0.00069 0.01049 -0.05046 -0.04010 -0.17022 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.128082 0.001800 NO RMS Displacement 0.029835 0.001200 NO Predicted change in Energy=-3.242558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009632 -0.046766 0.013270 2 6 0 -0.001766 -0.024632 1.480937 3 6 0 1.190511 -0.002781 2.159892 4 6 0 2.399426 0.005472 1.442982 5 6 0 2.491466 -0.000754 0.016215 6 6 0 1.297671 -0.039023 -0.682044 7 1 0 1.284743 -0.026073 -1.767113 8 7 0 3.728016 0.099410 -0.600602 9 1 0 4.595850 -0.026874 -0.083030 10 1 0 3.812389 0.001022 -1.610698 11 1 0 3.329011 0.008934 2.008716 12 1 0 1.217579 0.018195 3.242195 13 1 0 -0.960882 0.006744 1.986730 14 35 0 -0.959516 -1.766841 -0.477292 15 1 0 -0.692522 0.692853 -0.394682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467878 0.000000 3 C 2.450387 1.372218 0.000000 4 C 2.785304 2.401681 1.405527 0.000000 5 C 2.482262 2.891744 2.507557 1.429746 0.000000 6 C 1.463751 2.523337 2.844187 2.394072 1.383538 7 H 2.189999 3.493556 3.928205 3.398268 2.153389 8 N 3.771550 4.273110 3.750961 2.439306 1.385479 9 H 4.587272 4.856344 4.077698 2.674703 2.106885 10 H 4.135277 4.909852 4.592561 3.364735 2.095635 11 H 3.873394 3.372500 2.143869 1.088207 2.161396 12 H 3.448088 2.142584 1.082844 2.152694 3.468442 13 H 2.199842 1.084765 2.158371 3.404017 3.975134 14 Br 2.034344 2.790562 3.832658 4.255707 3.907926 15 H 1.098400 2.123647 3.248934 3.661919 3.284465 6 7 8 9 10 6 C 0.000000 7 H 1.085223 0.000000 8 N 2.435646 2.710365 0.000000 9 H 3.352156 3.714777 1.018314 0.000000 10 H 2.681009 2.532627 1.018377 1.717078 0.000000 11 H 3.371770 4.293849 2.641199 2.445724 3.651558 12 H 3.925473 5.009953 4.590858 4.740450 5.503081 13 H 3.496500 4.374384 5.356178 5.929781 5.977092 14 Br 2.849942 3.119392 5.046886 5.834811 5.213542 15 H 2.139881 2.511971 4.464946 5.346216 4.717155 11 12 13 14 15 11 H 0.000000 12 H 2.445343 0.000000 13 H 4.289950 2.514361 0.000000 14 Br 5.265461 4.664834 3.035953 0.000000 15 H 4.734638 4.162994 2.492766 2.475520 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.252143 0.217444 0.822658 2 6 0 -0.023446 1.596528 0.402130 3 6 0 -1.224337 1.887648 -0.194603 4 6 0 -2.171353 0.866989 -0.386754 5 6 0 -1.981959 -0.494137 0.007756 6 6 0 -0.769341 -0.806217 0.596263 7 1 0 -0.558557 -1.813555 0.940573 8 7 0 -3.010194 -1.410490 -0.142523 9 1 0 -3.830397 -1.205913 -0.710307 10 1 0 -2.854715 -2.398992 0.046638 11 1 0 -3.108945 1.125164 -0.875080 12 1 0 -1.461128 2.895236 -0.512797 13 1 0 0.724208 2.355222 0.607338 14 35 0 1.914809 -0.311029 -0.223676 15 1 0 0.652323 0.192759 1.845267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7845700 0.8355250 0.6896246 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 544.6732670524 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 0.252143 0.217444 0.822658 2 C 2 1.9255 1.100 -0.023446 1.596528 0.402130 3 C 3 1.9255 1.100 -1.224337 1.887648 -0.194603 4 C 4 1.9255 1.100 -2.171353 0.866989 -0.386754 5 C 5 1.9255 1.100 -1.981959 -0.494137 0.007756 6 C 6 1.9255 1.100 -0.769341 -0.806217 0.596263 7 H 7 1.4430 1.100 -0.558557 -1.813555 0.940573 8 N 8 1.8300 1.100 -3.010194 -1.410490 -0.142523 9 H 9 1.4430 1.100 -3.830397 -1.205913 -0.710307 10 H 10 1.4430 1.100 -2.854715 -2.398992 0.046638 11 H 11 1.4430 1.100 -3.108945 1.125164 -0.875080 12 H 12 1.4430 1.100 -1.461128 2.895236 -0.512797 13 H 13 1.4430 1.100 0.724208 2.355222 0.607338 14 Br 14 2.0945 1.100 1.914809 -0.311029 -0.223676 15 H 15 1.4430 1.100 0.652323 0.192759 1.845267 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.75D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.000448 0.000375 -0.001913 Ang= 0.23 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= 5930508. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1385. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 836 481. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-15 for 1392 1255. Error on total polarization charges = 0.00635 SCF Done: E(RB3LYP) = -2859.08542810 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.005345348 0.001813624 -0.003515826 2 6 0.002383745 0.000259834 0.002985086 3 6 -0.002214976 0.000908130 -0.001676623 4 6 0.003898636 -0.002498104 0.000380339 5 6 0.021078139 0.004352870 -0.007749744 6 6 -0.001441861 -0.000112782 -0.002796966 7 1 -0.000621844 -0.001208707 0.000428034 8 7 -0.009932816 -0.001609796 0.004501390 9 1 -0.008557822 -0.000055081 -0.000713469 10 1 -0.003290819 -0.000523185 0.007382721 11 1 -0.000760140 0.000703377 -0.000189040 12 1 0.000146464 -0.000241426 0.000638454 13 1 0.000856153 -0.001792117 -0.000104781 14 35 0.001071948 -0.000446008 0.000438883 15 1 0.002730542 0.000449371 -0.000008459 ------------------------------------------------------------------- Cartesian Forces: Max 0.021078139 RMS 0.004471814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024572902 RMS 0.003395180 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 9 12 11 ITU= 0 -1 -1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00064 0.00822 0.01627 0.01894 Eigenvalues --- 0.01984 0.02025 0.02155 0.02236 0.02686 Eigenvalues --- 0.03518 0.04867 0.09899 0.12406 0.14816 Eigenvalues --- 0.15944 0.15986 0.15992 0.16013 0.16748 Eigenvalues --- 0.16975 0.21325 0.22021 0.23399 0.24121 Eigenvalues --- 0.33186 0.34305 0.34790 0.35132 0.35340 Eigenvalues --- 0.35406 0.36244 0.40034 0.43360 0.44684 Eigenvalues --- 0.45643 0.46097 0.48238 0.72417 RFO step: Lambda=-5.11336817D-05 EMin= 2.45954810D-05 Quartic linear search produced a step of -0.94290. Iteration 1 RMS(Cart)= 0.02326085 RMS(Int)= 0.00040459 Iteration 2 RMS(Cart)= 0.00046100 RMS(Int)= 0.00013891 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77389 0.00271 0.01266 0.00378 0.01640 2.79028 R2 2.76609 -0.00040 0.00323 0.00176 0.00493 2.77102 R3 3.84435 -0.00025 0.01080 0.00561 0.01641 3.86077 R4 2.07567 -0.00143 -0.00891 -0.00231 -0.01121 2.06446 R5 2.59312 -0.00130 -0.00613 -0.00637 -0.01247 2.58064 R6 2.04991 -0.00086 -0.00329 -0.00249 -0.00578 2.04413 R7 2.65606 0.00009 -0.00034 0.00065 0.00038 2.65644 R8 2.04628 0.00064 0.00081 -0.00288 -0.00207 2.04420 R9 2.70183 -0.00087 0.00111 -0.00206 -0.00091 2.70092 R10 2.05641 -0.00074 -0.00334 -0.00308 -0.00642 2.05000 R11 2.61451 0.00293 0.00864 -0.00489 0.00372 2.61823 R12 2.61818 -0.02457 -0.04913 0.00177 -0.04736 2.57081 R13 2.05077 -0.00044 -0.00203 -0.00246 -0.00449 2.04628 R14 1.92434 -0.00765 -0.01503 0.00132 -0.01372 1.91062 R15 1.92445 -0.00754 -0.01497 0.00091 -0.01406 1.91039 A1 2.07340 -0.00131 -0.01039 0.00295 -0.00744 2.06596 A2 1.82364 -0.00014 -0.03429 0.00937 -0.02449 1.79915 A3 1.93503 0.00167 0.02962 -0.00744 0.02223 1.95726 A4 1.88508 -0.00062 -0.02386 0.00516 -0.01818 1.86689 A5 1.96333 -0.00058 0.00147 -0.00563 -0.00403 1.95930 A6 1.74695 0.00134 0.03774 -0.00331 0.03420 1.78115 A7 2.08083 0.00126 0.00488 -0.00244 0.00236 2.08319 A8 2.06406 -0.00033 0.00059 0.00230 0.00306 2.06712 A9 2.13775 -0.00092 -0.00500 -0.00052 -0.00535 2.13239 A10 2.08869 0.00057 0.00493 0.00062 0.00552 2.09420 A11 2.11363 -0.00015 -0.00335 -0.00062 -0.00391 2.10972 A12 2.08082 -0.00042 -0.00157 -0.00004 -0.00156 2.07926 A13 2.17044 -0.00140 -0.00485 0.00041 -0.00450 2.16594 A14 2.05962 0.00047 0.00179 0.00071 0.00251 2.06213 A15 2.05309 0.00094 0.00308 -0.00108 0.00201 2.05511 A16 2.03556 0.00185 0.00147 0.00262 0.00408 2.03964 A17 2.09603 -0.00217 -0.00663 -0.00466 -0.01108 2.08495 A18 2.15007 0.00038 0.00654 0.00153 0.00828 2.15835 A19 2.11728 -0.00097 0.00352 -0.00431 -0.00101 2.11627 A20 2.05390 -0.00017 -0.00525 0.00248 -0.00261 2.05130 A21 2.11130 0.00116 0.00217 0.00105 0.00338 2.11468 A22 2.12395 -0.00354 -0.01809 -0.01137 -0.02979 2.09416 A23 2.10429 -0.00149 -0.00081 -0.00975 -0.01087 2.09341 A24 2.00594 0.00416 0.02798 -0.00279 0.02484 2.03078 D1 -0.00451 0.00063 0.00999 0.01347 0.02356 0.01904 D2 3.10253 0.00108 0.03309 -0.00749 0.02564 3.12816 D3 2.09724 -0.00110 -0.05189 0.02941 -0.02267 2.07457 D4 -1.07890 -0.00065 -0.02880 0.00845 -0.02060 -1.09950 D5 -2.31861 0.00101 -0.01452 0.02724 0.01288 -2.30574 D6 0.78843 0.00146 0.00857 0.00629 0.01495 0.80338 D7 -0.00905 -0.00062 -0.01882 -0.01742 -0.03629 -0.04534 D8 -3.11078 -0.00116 -0.03460 0.00459 -0.03009 -3.14087 D9 -2.07917 0.00094 0.05019 -0.03594 0.01441 -2.06476 D10 1.10228 0.00039 0.03442 -0.01393 0.02061 1.12290 D11 2.29266 -0.00003 0.01801 -0.03210 -0.01410 2.27856 D12 -0.80907 -0.00058 0.00223 -0.01009 -0.00790 -0.81697 D13 0.00606 -0.00039 -0.00303 -0.00740 -0.01047 -0.00441 D14 3.13695 0.00011 0.01564 -0.01166 0.00395 3.14090 D15 -3.09946 -0.00087 -0.02717 0.01442 -0.01281 -3.11227 D16 0.03143 -0.00038 -0.00851 0.01017 0.00161 0.03304 D17 0.00569 0.00013 0.00422 0.00484 0.00901 0.01470 D18 -3.12709 0.00009 -0.00305 -0.00045 -0.00353 -3.13062 D19 -3.12540 -0.00035 -0.01411 0.00902 -0.00515 -3.13055 D20 0.02500 -0.00039 -0.02138 0.00372 -0.01769 0.00732 D21 -0.01867 -0.00013 -0.01236 -0.00830 -0.02067 -0.03934 D22 3.06549 0.00099 0.03166 -0.01796 0.01372 3.07921 D23 3.11414 -0.00009 -0.00511 -0.00302 -0.00818 3.10596 D24 -0.08488 0.00103 0.03890 -0.01268 0.02621 -0.05867 D25 0.01964 0.00038 0.01952 0.01442 0.03402 0.05366 D26 3.12006 0.00091 0.03572 -0.00829 0.02746 -3.13567 D27 -3.06258 -0.00068 -0.02590 0.02463 -0.00125 -3.06383 D28 0.03784 -0.00015 -0.00970 0.00192 -0.00782 0.03003 D29 0.23914 0.00029 -0.04713 0.05571 0.00854 0.24767 D30 3.03272 -0.00192 -0.00918 -0.02701 -0.03611 2.99661 D31 -2.96380 0.00152 -0.00015 0.04541 0.04519 -2.91861 D32 -0.17022 -0.00068 0.03781 -0.03731 0.00054 -0.16968 Item Value Threshold Converged? Maximum Force 0.024573 0.000450 NO RMS Force 0.003395 0.000300 NO Maximum Displacement 0.085644 0.001800 NO RMS Displacement 0.023422 0.001200 NO Predicted change in Energy=-2.089549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006416 -0.025371 0.003688 2 6 0 0.006099 -0.023168 1.480240 3 6 0 1.196038 -0.003082 2.149981 4 6 0 2.405421 0.009870 1.433537 5 6 0 2.491535 0.020841 0.006910 6 6 0 1.296792 -0.030291 -0.692810 7 1 0 1.281145 -0.031161 -1.775543 8 7 0 3.711426 0.106831 -0.589080 9 1 0 4.550529 -0.052579 -0.048035 10 1 0 3.793554 -0.010840 -1.589781 11 1 0 3.333250 0.015251 1.995605 12 1 0 1.224486 -0.000364 3.231350 13 1 0 -0.945066 -0.006767 1.995120 14 35 0 -0.926051 -1.784012 -0.456374 15 1 0 -0.683965 0.713730 -0.409332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476554 0.000000 3 C 2.454032 1.365617 0.000000 4 C 2.793015 2.400003 1.405726 0.000000 5 C 2.485551 2.889642 2.504324 1.429266 0.000000 6 C 1.466358 2.527467 2.844707 2.398337 1.385507 7 H 2.188751 3.496560 3.926547 3.400569 2.155199 8 N 3.754458 4.245990 3.720446 2.409571 1.360416 9 H 4.544490 4.794615 4.010778 2.607767 2.061036 10 H 4.108743 4.875448 4.553347 3.326830 2.060504 11 H 3.877784 3.367047 2.142859 1.084811 2.159496 12 H 3.449945 2.133394 1.081746 2.151010 3.464517 13 H 2.207140 1.081705 2.146701 3.397266 3.970387 14 Br 2.043029 2.778480 3.803690 4.229477 3.892559 15 H 1.092466 2.142357 3.255505 3.665500 3.276759 6 7 8 9 10 6 C 0.000000 7 H 1.082846 0.000000 8 N 2.420747 2.707951 0.000000 9 H 3.317082 3.697785 1.011057 0.000000 10 H 2.653064 2.519348 1.010937 1.718061 0.000000 11 H 3.372952 4.293581 2.613810 2.379671 3.614907 12 H 3.924940 5.007308 4.559830 4.671152 5.462923 13 H 3.500208 4.378871 5.326717 5.863289 5.941890 14 Br 2.841209 3.111978 5.009899 5.758258 5.167535 15 H 2.134789 2.506601 4.440731 5.302612 4.686857 11 12 13 14 15 11 H 0.000000 12 H 2.444217 0.000000 13 H 4.278373 2.497051 0.000000 14 Br 5.233659 4.626610 3.028001 0.000000 15 H 4.733879 4.172131 2.523625 2.509887 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.251917 0.212777 0.856974 2 6 0 -0.021959 1.592750 0.408780 3 6 0 -1.212534 1.876027 -0.197186 4 6 0 -2.160905 0.857169 -0.393620 5 6 0 -1.978079 -0.498437 0.020758 6 6 0 -0.764702 -0.814717 0.610092 7 1 0 -0.550063 -1.821851 0.945003 8 7 0 -2.988627 -1.392783 -0.151494 9 1 0 -3.768323 -1.164529 -0.753333 10 1 0 -2.827280 -2.375812 0.020597 11 1 0 -3.092306 1.113161 -0.887357 12 1 0 -1.439078 2.878541 -0.534559 13 1 0 0.721798 2.354148 0.601614 14 35 0 1.901713 -0.307651 -0.229900 15 1 0 0.633253 0.180200 1.880205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7894690 0.8441213 0.6986992 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.2592881033 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 0.251917 0.212777 0.856974 2 C 2 1.9255 1.100 -0.021959 1.592750 0.408780 3 C 3 1.9255 1.100 -1.212534 1.876027 -0.197186 4 C 4 1.9255 1.100 -2.160905 0.857169 -0.393620 5 C 5 1.9255 1.100 -1.978079 -0.498437 0.020758 6 C 6 1.9255 1.100 -0.764702 -0.814717 0.610092 7 H 7 1.4430 1.100 -0.550063 -1.821851 0.945003 8 N 8 1.8300 1.100 -2.988627 -1.392783 -0.151494 9 H 9 1.4430 1.100 -3.768323 -1.164529 -0.753333 10 H 10 1.4430 1.100 -2.827280 -2.375812 0.020597 11 H 11 1.4430 1.100 -3.092306 1.113161 -0.887357 12 H 12 1.4430 1.100 -1.439078 2.878541 -0.534559 13 H 13 1.4430 1.100 0.721798 2.354148 0.601614 14 Br 14 2.0945 1.100 1.901713 -0.307651 -0.229900 15 H 15 1.4430 1.100 0.633253 0.180200 1.880205 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.74D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000653 0.000503 -0.001872 Ang= -0.23 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001077 0.000119 0.000042 Ang= -0.12 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= 5880000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1382. Iteration 1 A*A^-1 deviation from orthogonality is 1.46D-15 for 1102 850. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1382. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-15 for 1399 1269. Error on total polarization charges = 0.00632 SCF Done: E(RB3LYP) = -2859.08655688 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000221200 -0.003863365 0.001396376 2 6 -0.001383085 0.002019949 -0.005286143 3 6 0.003338634 -0.000319741 0.001198707 4 6 -0.001630813 -0.000019981 -0.000266762 5 6 0.004126176 -0.000110710 0.000610866 6 6 -0.003136000 0.001532777 0.001321947 7 1 -0.000272399 -0.000683542 -0.001218497 8 7 -0.000506203 0.000861777 -0.000162054 9 1 -0.000812708 -0.000234123 -0.000987084 10 1 0.000337981 -0.000846169 0.001007270 11 1 0.001276682 0.000075077 0.000979265 12 1 0.000318102 -0.000152606 0.001559040 13 1 -0.001408840 -0.001205104 0.000160107 14 35 0.000822842 0.001889531 0.000229210 15 1 -0.001291570 0.001056231 -0.000542247 ------------------------------------------------------------------- Cartesian Forces: Max 0.005286143 RMS 0.001634323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004498666 RMS 0.000957612 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 9 12 13 11 DE= 2.17D-05 DEPred=-2.09D-06 R=-1.04D+01 Trust test=-1.04D+01 RLast= 1.28D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64298. Iteration 1 RMS(Cart)= 0.00913776 RMS(Int)= 0.00010569 Iteration 2 RMS(Cart)= 0.00012226 RMS(Int)= 0.00005234 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79028 -0.00233 -0.00191 0.00000 -0.00191 2.78837 R2 2.77102 -0.00108 -0.00096 0.00000 -0.00097 2.77005 R3 3.86077 -0.00206 -0.00319 0.00000 -0.00319 3.85758 R4 2.06446 0.00174 0.00114 0.00000 0.00114 2.06560 R5 2.58064 0.00450 0.00384 0.00000 0.00384 2.58448 R6 2.04413 0.00130 0.00147 0.00000 0.00147 2.04560 R7 2.65644 -0.00007 -0.00048 0.00000 -0.00047 2.65596 R8 2.04420 0.00157 0.00188 0.00000 0.00188 2.04609 R9 2.70092 0.00070 0.00134 0.00000 0.00134 2.70226 R10 2.05000 0.00160 0.00185 0.00000 0.00185 2.05184 R11 2.61823 0.00302 0.00350 0.00000 0.00350 2.62173 R12 2.57081 -0.00083 -0.00305 0.00000 -0.00305 2.56777 R13 2.04628 0.00122 0.00150 0.00000 0.00150 2.04778 R14 1.91062 -0.00117 -0.00143 0.00000 -0.00143 1.90919 R15 1.91039 -0.00087 -0.00117 0.00000 -0.00117 1.90922 A1 2.06596 -0.00041 -0.00230 0.00000 -0.00230 2.06367 A2 1.79915 0.00038 -0.00764 0.00000 -0.00762 1.79153 A3 1.95726 -0.00002 0.00590 0.00000 0.00591 1.96317 A4 1.86689 -0.00010 -0.00458 0.00000 -0.00456 1.86234 A5 1.95930 0.00040 0.00359 0.00000 0.00360 1.96290 A6 1.78115 -0.00026 0.00375 0.00000 0.00373 1.78488 A7 2.08319 0.00080 0.00181 0.00000 0.00182 2.08501 A8 2.06712 -0.00094 -0.00157 0.00000 -0.00154 2.06558 A9 2.13239 0.00015 0.00003 0.00000 0.00005 2.13245 A10 2.09420 -0.00051 -0.00018 0.00000 -0.00019 2.09402 A11 2.10972 0.00054 0.00023 0.00000 0.00024 2.10996 A12 2.07926 -0.00003 -0.00007 0.00000 -0.00007 2.07919 A13 2.16594 -0.00040 -0.00041 0.00000 -0.00041 2.16553 A14 2.06213 0.00003 -0.00039 0.00000 -0.00039 2.06174 A15 2.05511 0.00038 0.00081 0.00000 0.00081 2.05592 A16 2.03964 -0.00049 -0.00162 0.00000 -0.00162 2.03803 A17 2.08495 0.00101 0.00261 0.00000 0.00261 2.08756 A18 2.15835 -0.00051 -0.00086 0.00000 -0.00086 2.15749 A19 2.11627 0.00102 0.00305 0.00000 0.00306 2.11933 A20 2.05130 -0.00077 -0.00190 0.00000 -0.00188 2.04942 A21 2.11468 -0.00023 -0.00069 0.00000 -0.00067 2.11401 A22 2.09416 0.00013 0.00682 0.00000 0.00706 2.10122 A23 2.09341 0.00005 0.00644 0.00000 0.00669 2.10010 A24 2.03078 -0.00051 0.00311 0.00000 0.00337 2.03415 D1 0.01904 -0.00010 -0.00833 0.00000 -0.00833 0.01071 D2 3.12816 0.00049 0.00608 0.00000 0.00608 3.13424 D3 2.07457 -0.00017 -0.02080 0.00000 -0.02082 2.05375 D4 -1.09950 0.00043 -0.00639 0.00000 -0.00640 -1.10590 D5 -2.30574 -0.00028 -0.01818 0.00000 -0.01818 -2.32392 D6 0.80338 0.00031 -0.00377 0.00000 -0.00377 0.79962 D7 -0.04534 0.00024 0.01050 0.00000 0.01049 -0.03484 D8 -3.14087 -0.00028 -0.00425 0.00000 -0.00425 3.13807 D9 -2.06476 0.00006 0.02496 0.00000 0.02497 -2.03979 D10 1.12290 -0.00046 0.01022 0.00000 0.01022 1.13312 D11 2.27856 0.00023 0.02135 0.00000 0.02134 2.29990 D12 -0.81697 -0.00029 0.00660 0.00000 0.00660 -0.81037 D13 -0.00441 0.00003 0.00467 0.00000 0.00466 0.00025 D14 3.14090 0.00025 0.00813 0.00000 0.00812 -3.13416 D15 -3.11227 -0.00057 -0.01030 0.00000 -0.01030 -3.12257 D16 0.03304 -0.00034 -0.00684 0.00000 -0.00684 0.02621 D17 0.01470 -0.00009 -0.00291 0.00000 -0.00291 0.01179 D18 -3.13062 0.00017 0.00019 0.00000 0.00019 -3.13043 D19 -3.13055 -0.00031 -0.00631 0.00000 -0.00631 -3.13686 D20 0.00732 -0.00005 -0.00321 0.00000 -0.00321 0.00411 D21 -0.03934 0.00026 0.00486 0.00000 0.00487 -0.03448 D22 3.07921 0.00048 0.01277 0.00000 0.01277 3.09198 D23 3.10596 0.00001 0.00177 0.00000 0.00177 3.10774 D24 -0.05867 0.00022 0.00968 0.00000 0.00968 -0.04899 D25 0.05366 -0.00028 -0.00856 0.00000 -0.00856 0.04511 D26 -3.13567 0.00024 0.00670 0.00000 0.00671 -3.12896 D27 -3.06383 -0.00053 -0.01686 0.00000 -0.01686 -3.08068 D28 0.03003 -0.00001 -0.00159 0.00000 -0.00160 0.02843 D29 0.24767 0.00021 -0.03763 0.00000 -0.03759 0.21008 D30 2.99661 -0.00088 0.01696 0.00000 0.01693 3.01354 D31 -2.91861 0.00045 -0.02916 0.00000 -0.02913 -2.94774 D32 -0.16968 -0.00064 0.02543 0.00000 0.02540 -0.14428 Item Value Threshold Converged? Maximum Force 0.004499 0.000450 NO RMS Force 0.000958 0.000300 NO Maximum Displacement 0.041479 0.001800 NO RMS Displacement 0.009157 0.001200 NO Predicted change in Energy=-8.261118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003715 -0.017163 0.002135 2 6 0 0.004349 -0.014998 1.477675 3 6 0 1.195363 -0.002315 2.149827 4 6 0 2.405254 0.008828 1.434703 5 6 0 2.492239 0.021875 0.007435 6 6 0 1.294796 -0.019329 -0.691991 7 1 0 1.278889 -0.024294 -1.775503 8 7 0 3.710570 0.090599 -0.590304 9 1 0 4.553200 -0.049474 -0.050806 10 1 0 3.793737 -0.010588 -1.592095 11 1 0 3.333176 0.008071 1.998527 12 1 0 1.222911 -0.007362 3.232208 13 1 0 -0.948063 -0.006397 1.992081 14 35 0 -0.904101 -1.790822 -0.441809 15 1 0 -0.694425 0.712254 -0.416607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475542 0.000000 3 C 2.456182 1.367649 0.000000 4 C 2.796483 2.401408 1.405476 0.000000 5 C 2.488836 2.890080 2.504459 1.429975 0.000000 6 C 1.465847 2.524426 2.843608 2.399321 1.387359 7 H 2.187720 3.493953 3.926280 3.402237 2.157132 8 N 3.755445 4.245440 3.720647 2.410640 1.358803 9 H 4.549908 4.798905 4.014981 2.612242 2.063018 10 H 4.111676 4.876779 4.555612 3.330131 2.062389 11 H 3.882207 3.369409 2.143186 1.085789 2.161438 12 H 3.452523 2.136198 1.082744 2.151563 3.465719 13 H 2.205875 1.082486 2.149227 3.399358 3.971812 14 Br 2.041343 2.768258 3.784585 4.208547 3.875928 15 H 1.093066 2.146039 3.266266 3.678338 3.288048 6 7 8 9 10 6 C 0.000000 7 H 1.083640 0.000000 8 N 2.420411 2.707577 0.000000 9 H 3.321027 3.700855 1.010298 0.000000 10 H 2.656119 2.521564 1.010318 1.718682 0.000000 11 H 3.375594 4.297028 2.617495 2.385694 3.620088 12 H 3.924876 5.008053 4.561758 4.676620 5.466540 13 H 3.497832 4.376566 5.327380 5.868486 5.943989 14 Br 2.834772 3.108828 4.985678 5.741717 5.153841 15 H 2.137300 2.506605 4.452034 5.315224 4.695516 11 12 13 14 15 11 H 0.000000 12 H 2.444468 0.000000 13 H 4.281269 2.500209 0.000000 14 Br 5.210161 4.604705 3.018265 0.000000 15 H 4.748718 4.184242 2.526375 2.511970 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.256811 0.214404 0.872108 2 6 0 -0.012079 1.592034 0.417072 3 6 0 -1.198271 1.876759 -0.201268 4 6 0 -2.149180 0.860720 -0.398246 5 6 0 -1.973338 -0.494046 0.024268 6 6 0 -0.764506 -0.808388 0.628153 7 1 0 -0.551907 -1.816237 0.964779 8 7 0 -2.977216 -1.390803 -0.161211 9 1 0 -3.765411 -1.161125 -0.750023 10 1 0 -2.827101 -2.371412 0.030135 11 1 0 -3.076152 1.117782 -0.901813 12 1 0 -1.416810 2.878064 -0.550501 13 1 0 0.737962 2.350213 0.602485 14 35 0 1.889607 -0.311158 -0.234619 15 1 0 0.647059 0.179954 1.892556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7742218 0.8509612 0.7044765 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 547.0548140090 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 0.256811 0.214404 0.872108 2 C 2 1.9255 1.100 -0.012079 1.592034 0.417072 3 C 3 1.9255 1.100 -1.198271 1.876759 -0.201268 4 C 4 1.9255 1.100 -2.149180 0.860720 -0.398246 5 C 5 1.9255 1.100 -1.973338 -0.494046 0.024268 6 C 6 1.9255 1.100 -0.764506 -0.808388 0.628153 7 H 7 1.4430 1.100 -0.551907 -1.816237 0.964779 8 N 8 1.8300 1.100 -2.977216 -1.390803 -0.161211 9 H 9 1.4430 1.100 -3.765411 -1.161125 -0.750023 10 H 10 1.4430 1.100 -2.827101 -2.371412 0.030135 11 H 11 1.4430 1.100 -3.076152 1.117782 -0.901813 12 H 12 1.4430 1.100 -1.416810 2.878064 -0.550501 13 H 13 1.4430 1.100 0.737962 2.350213 0.602485 14 Br 14 2.0945 1.100 1.889607 -0.311158 -0.234619 15 H 15 1.4430 1.100 0.647059 0.179954 1.892556 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.76D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000239 0.000182 -0.000678 Ang= -0.08 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000414 -0.000320 0.001194 Ang= 0.15 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= 5787963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1369. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1386 1248. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1369. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1386 1248. Error on total polarization charges = 0.00632 SCF Done: E(RB3LYP) = -2859.08658885 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000886896 -0.002715456 0.001185656 2 6 -0.000863438 0.001359356 -0.003215517 3 6 0.001914642 -0.000176493 0.000788455 4 6 -0.000986938 0.000104905 -0.000290251 5 6 0.002328478 -0.000467250 0.000397377 6 6 -0.001784353 0.001147873 0.000670808 7 1 -0.000110229 -0.000358927 -0.000686170 8 7 -0.000383091 0.001154601 -0.000115560 9 1 -0.000568036 -0.000274785 -0.000519496 10 1 0.000140559 -0.000806347 0.000639886 11 1 0.000737689 -0.000006156 0.000556426 12 1 0.000196555 -0.000025006 0.000809163 13 1 -0.000828586 -0.000794336 0.000073458 14 35 0.000231143 0.001261908 -0.000066818 15 1 -0.000911293 0.000596112 -0.000227416 ------------------------------------------------------------------- Cartesian Forces: Max 0.003215517 RMS 0.001035455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002535603 RMS 0.000565692 Search for a local minimum. Step number 14 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 10 9 12 11 13 14 ITU= 0 -1 0 -1 -1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00140 0.01410 0.01632 0.01921 Eigenvalues --- 0.01989 0.02026 0.02130 0.02234 0.02486 Eigenvalues --- 0.03438 0.03795 0.10716 0.12981 0.14825 Eigenvalues --- 0.15897 0.15982 0.16006 0.16082 0.16197 Eigenvalues --- 0.16535 0.21681 0.22794 0.22994 0.23667 Eigenvalues --- 0.33335 0.34151 0.34943 0.35149 0.35340 Eigenvalues --- 0.35403 0.38005 0.38843 0.43412 0.45041 Eigenvalues --- 0.46092 0.47055 0.54811 1.45206 Eigenvalue 1 is 5.80D-05 Eigenvector: D29 D31 D32 D30 D27 1 0.58726 0.53292 -0.24904 -0.19469 0.17631 D4 D22 D28 D25 D24 1 -0.16642 -0.15939 0.14578 0.12359 -0.12085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 RFO step: Lambda=-1.30214357D-04. DidBck=T Rises=F RFO-DIIS coefs: -2.00000 3.00000 Iteration 1 RMS(Cart)= 0.05302487 RMS(Int)= 0.03792403 Iteration 2 RMS(Cart)= 0.03459130 RMS(Int)= 0.01088751 Iteration 3 RMS(Cart)= 0.00504479 RMS(Int)= 0.00968874 Iteration 4 RMS(Cart)= 0.00013825 RMS(Int)= 0.00968800 Iteration 5 RMS(Cart)= 0.00000860 RMS(Int)= 0.00968800 Iteration 6 RMS(Cart)= 0.00000054 RMS(Int)= 0.00968800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78837 -0.00153 0.00574 0.00436 0.01043 2.79880 R2 2.77005 -0.00076 0.00290 0.03292 0.03587 2.80592 R3 3.85758 -0.00118 0.00956 -0.05505 -0.04549 3.81209 R4 2.06560 0.00106 -0.00341 -0.00024 -0.00365 2.06195 R5 2.58448 0.00254 -0.01152 0.00837 -0.00289 2.58159 R6 2.04560 0.00076 -0.00442 0.00283 -0.00159 2.04401 R7 2.65596 -0.00010 0.00142 -0.00550 -0.00415 2.65182 R8 2.04609 0.00081 -0.00565 0.00135 -0.00430 2.04179 R9 2.70226 0.00027 -0.00402 -0.01208 -0.01642 2.68584 R10 2.05184 0.00092 -0.00554 0.00237 -0.00318 2.04867 R11 2.62173 0.00150 -0.01050 0.00403 -0.00674 2.61499 R12 2.56777 -0.00073 0.00915 -0.00644 0.00271 2.57047 R13 2.04778 0.00069 -0.00450 0.00418 -0.00032 2.04746 R14 1.90919 -0.00072 0.00430 0.00144 0.00573 1.91492 R15 1.90922 -0.00054 0.00351 0.00094 0.00445 1.91367 A1 2.06367 -0.00007 0.00689 -0.03568 -0.02951 2.03416 A2 1.79153 0.00041 0.02287 -0.02077 0.00134 1.79286 A3 1.96317 -0.00025 -0.01773 0.03598 0.01684 1.98001 A4 1.86234 -0.00001 0.01367 -0.03850 -0.02489 1.83745 A5 1.96290 0.00029 -0.01080 -0.02577 -0.03678 1.92611 A6 1.78488 -0.00038 -0.01120 0.10207 0.09047 1.87535 A7 2.08501 0.00041 -0.00546 0.01125 0.00575 2.09076 A8 2.06558 -0.00054 0.00463 0.01410 0.01836 2.08394 A9 2.13245 0.00013 -0.00016 -0.02541 -0.02587 2.10657 A10 2.09402 -0.00038 0.00056 0.01092 0.01118 2.10519 A11 2.10996 0.00038 -0.00071 -0.02047 -0.02118 2.08878 A12 2.07919 0.00000 0.00020 0.00966 0.00985 2.08905 A13 2.16553 -0.00021 0.00123 -0.00631 -0.00598 2.15954 A14 2.06174 0.00002 0.00118 -0.00059 0.00087 2.06261 A15 2.05592 0.00019 -0.00243 0.00689 0.00474 2.06065 A16 2.03803 -0.00019 0.00485 -0.00445 -0.00089 2.03714 A17 2.08756 0.00055 -0.00784 0.02880 0.02130 2.10886 A18 2.15749 -0.00037 0.00257 -0.02456 -0.02165 2.13584 A19 2.11933 0.00044 -0.00918 0.02198 0.01213 2.13146 A20 2.04942 -0.00032 0.00564 -0.01204 -0.00604 2.04337 A21 2.11401 -0.00011 0.00202 -0.00935 -0.00696 2.10705 A22 2.10122 -0.00004 -0.02118 -0.00916 -0.06597 2.03525 A23 2.10010 -0.00004 -0.02006 -0.03270 -0.08889 2.01121 A24 2.03415 -0.00021 -0.01010 -0.07799 -0.14128 1.89287 D1 0.01071 -0.00009 0.02500 -0.04626 -0.02117 -0.01046 D2 3.13424 0.00023 -0.01824 -0.05033 -0.06902 3.06522 D3 2.05375 0.00016 0.06245 -0.12811 -0.06570 1.98805 D4 -1.10590 0.00047 0.01921 -0.13219 -0.11356 -1.21946 D5 -2.32392 -0.00017 0.05454 -0.00798 0.04741 -2.27651 D6 0.79962 0.00014 0.01130 -0.01205 -0.00045 0.79917 D7 -0.03484 0.00025 -0.03148 -0.01683 -0.04840 -0.08324 D8 3.13807 -0.00004 0.01275 -0.03777 -0.02508 3.11299 D9 -2.03979 -0.00022 -0.07490 0.05848 -0.01673 -2.05652 D10 1.13312 -0.00051 -0.03066 0.03754 0.00659 1.13971 D11 2.29990 0.00010 -0.06403 -0.02843 -0.09177 2.20813 D12 -0.81037 -0.00019 -0.01980 -0.04938 -0.06845 -0.87882 D13 0.00025 -0.00001 -0.01399 0.04992 0.03609 0.03634 D14 -3.13416 0.00010 -0.02437 0.03281 0.00888 -3.12528 D15 -3.12257 -0.00034 0.03089 0.05372 0.08410 -3.03847 D16 0.02621 -0.00022 0.02051 0.03661 0.05689 0.08310 D17 0.01179 -0.00003 0.00873 0.00780 0.01636 0.02815 D18 -3.13043 0.00012 -0.00058 -0.01236 -0.01295 3.13980 D19 -3.13686 -0.00014 0.01893 0.02449 0.04345 -3.09341 D20 0.00411 0.00001 0.00962 0.00432 0.01413 0.01824 D21 -0.03448 0.00020 -0.01460 -0.06877 -0.08294 -0.11742 D22 3.09198 0.00026 -0.03831 -0.08381 -0.12219 2.96979 D23 3.10774 0.00005 -0.00532 -0.04867 -0.05365 3.05409 D24 -0.04899 0.00010 -0.02903 -0.06371 -0.09290 -0.14189 D25 0.04511 -0.00029 0.02567 0.07091 0.09708 0.14219 D26 -3.12896 0.00001 -0.02012 0.09261 0.07296 -3.05600 D27 -3.08068 -0.00035 0.05057 0.08610 0.13658 -2.94410 D28 0.02843 -0.00006 0.00479 0.10780 0.11246 0.14089 D29 0.21008 0.00027 0.11278 0.33298 0.42810 0.63818 D30 3.01354 -0.00074 -0.05079 -0.09309 -0.12622 2.88731 D31 -2.94774 0.00033 0.08738 0.31708 0.38680 -2.56094 D32 -0.14428 -0.00068 -0.07619 -0.10899 -0.16752 -0.31180 Item Value Threshold Converged? Maximum Force 0.002536 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.307808 0.001800 NO RMS Displacement 0.069361 0.001200 NO Predicted change in Energy=-7.668604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008226 -0.031155 -0.008078 2 6 0 -0.000971 -0.010468 1.472823 3 6 0 1.187701 -0.023360 2.146007 4 6 0 2.404778 -0.012185 1.447582 5 6 0 2.501217 0.045889 0.030760 6 6 0 1.316723 -0.051605 -0.678008 7 1 0 1.321348 -0.094405 -1.760622 8 7 0 3.699555 0.253484 -0.578445 9 1 0 4.508647 -0.178477 -0.147605 10 1 0 3.719718 0.053298 -1.570927 11 1 0 3.324473 -0.021378 2.021487 12 1 0 1.190625 -0.023537 3.226471 13 1 0 -0.937309 0.076746 2.007254 14 35 0 -0.841511 -1.820729 -0.423342 15 1 0 -0.645158 0.736768 -0.449881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481063 0.000000 3 C 2.463814 1.366119 0.000000 4 C 2.818136 2.405881 1.403282 0.000000 5 C 2.510925 2.888540 2.490861 1.421287 0.000000 6 C 1.484828 2.522713 2.827101 2.388210 1.383793 7 H 2.200722 3.494387 3.909559 3.387204 2.149609 8 N 3.762178 4.239253 3.716005 2.419052 1.360236 9 H 4.521429 4.794858 4.038985 2.645475 2.027790 10 H 4.043166 4.807494 4.498064 3.293137 2.012511 11 H 3.902065 3.370419 2.140399 1.084109 2.155289 12 H 3.449580 2.120224 1.080468 2.153774 3.454713 13 H 2.221801 1.081643 2.131886 3.389792 3.966225 14 Br 2.017271 2.752997 3.734941 4.160478 3.855424 15 H 1.091136 2.161048 3.267384 3.669251 3.256993 6 7 8 9 10 6 C 0.000000 7 H 1.083469 0.000000 8 N 2.404347 2.678514 0.000000 9 H 3.238179 3.573201 1.013333 0.000000 10 H 2.565676 2.410389 1.012670 1.643769 0.000000 11 H 3.364409 4.280443 2.641190 2.476269 3.614863 12 H 3.906615 4.989309 4.566055 4.734730 5.423766 13 H 3.508242 4.396329 5.312023 5.862337 5.872974 14 Br 2.802254 3.073511 4.994767 5.603322 5.062977 15 H 2.126629 2.505202 4.373400 5.243163 4.558072 11 12 13 14 15 11 H 0.000000 12 H 2.450571 0.000000 13 H 4.262935 2.454516 0.000000 14 Br 5.154636 4.547593 3.085025 0.000000 15 H 4.737132 4.178962 2.560955 2.565160 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.277598 0.195640 0.890692 2 6 0 0.001037 1.584126 0.455758 3 6 0 -1.158917 1.869458 -0.207095 4 6 0 -2.112657 0.867374 -0.442480 5 6 0 -1.973339 -0.475109 0.002928 6 6 0 -0.762275 -0.817206 0.578407 7 1 0 -0.556675 -1.840697 0.868406 8 7 0 -3.012633 -1.348683 -0.080611 9 1 0 -3.611355 -1.265387 -0.893899 10 1 0 -2.767434 -2.323989 0.038376 11 1 0 -3.019829 1.137964 -0.970790 12 1 0 -1.351898 2.880102 -0.536898 13 1 0 0.693180 2.371668 0.721594 14 35 0 1.871280 -0.313851 -0.236241 15 1 0 0.578961 0.120216 1.936670 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7900731 0.8604233 0.7136622 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 549.3630339602 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 0.277598 0.195640 0.890692 2 C 2 1.9255 1.100 0.001037 1.584126 0.455758 3 C 3 1.9255 1.100 -1.158917 1.869458 -0.207095 4 C 4 1.9255 1.100 -2.112657 0.867374 -0.442480 5 C 5 1.9255 1.100 -1.973339 -0.475109 0.002928 6 C 6 1.9255 1.100 -0.762275 -0.817206 0.578407 7 H 7 1.4430 1.100 -0.556675 -1.840697 0.868406 8 N 8 1.8300 1.100 -3.012633 -1.348683 -0.080611 9 H 9 1.4430 1.100 -3.611355 -1.265387 -0.893899 10 H 10 1.4430 1.100 -2.767434 -2.323989 0.038376 11 H 11 1.4430 1.100 -3.019829 1.137964 -0.970790 12 H 12 1.4430 1.100 -1.351898 2.880102 -0.536898 13 H 13 1.4430 1.100 0.693180 2.371668 0.721594 14 Br 14 2.0945 1.100 1.871280 -0.313851 -0.236241 15 H 15 1.4430 1.100 0.578961 0.120216 1.936670 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.90D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 -0.002131 0.000610 0.003034 Ang= -0.43 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= 5829708. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1392. Iteration 1 A*A^-1 deviation from orthogonality is 1.29D-15 for 549 99. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1392. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 943 939. Error on total polarization charges = 0.00622 SCF Done: E(RB3LYP) = -2859.08403675 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.015697401 -0.002876512 0.003304182 2 6 -0.000519917 0.005666566 -0.005666493 3 6 -0.000833488 -0.001055016 0.001938474 4 6 0.000666587 0.001240612 0.001672521 5 6 -0.012560490 0.000817987 0.001223634 6 6 -0.008918288 0.002143604 0.004172800 7 1 -0.000701037 -0.000171163 -0.001115528 8 7 0.016091018 -0.006481156 -0.007809022 9 1 0.001159273 0.002420316 0.005157803 10 1 -0.001977287 0.002385217 -0.002958678 11 1 0.002024725 -0.000019322 0.001133151 12 1 0.001874096 -0.000471467 0.002524395 13 1 -0.003049641 -0.003058631 -0.001500694 14 35 -0.003259840 0.000889576 -0.001602235 15 1 -0.005693111 -0.001430608 -0.000474310 ------------------------------------------------------------------- Cartesian Forces: Max 0.016091018 RMS 0.004950439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015711013 RMS 0.002854823 Search for a local minimum. Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 9 12 11 13 15 14 DE= 2.55D-03 DEPred=-7.67D-05 R=-3.33D+01 Trust test=-3.33D+01 RLast= 7.50D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00091 0.00634 0.01123 0.01574 0.01936 Eigenvalues --- 0.02011 0.02034 0.02084 0.02211 0.02445 Eigenvalues --- 0.03184 0.04974 0.10781 0.12436 0.14304 Eigenvalues --- 0.15763 0.15944 0.15993 0.16053 0.16149 Eigenvalues --- 0.16218 0.21774 0.22803 0.22947 0.23840 Eigenvalues --- 0.33704 0.34172 0.34914 0.35149 0.35354 Eigenvalues --- 0.35412 0.38473 0.39043 0.42147 0.43418 Eigenvalues --- 0.45843 0.46094 0.47514 0.75811 RFO step: Lambda=-8.01163963D-05 EMin= 9.05347423D-04 Quartic linear search produced a step of -0.95545. Iteration 1 RMS(Cart)= 0.06009143 RMS(Int)= 0.03227012 Iteration 2 RMS(Cart)= 0.03290988 RMS(Int)= 0.00297613 Iteration 3 RMS(Cart)= 0.00279052 RMS(Int)= 0.00065742 Iteration 4 RMS(Cart)= 0.00001143 RMS(Int)= 0.00065737 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79880 -0.00387 -0.00997 -0.00115 -0.01116 2.78764 R2 2.80592 -0.00656 -0.03427 0.00130 -0.03297 2.77295 R3 3.81209 0.00089 0.04346 -0.00866 0.03480 3.84689 R4 2.06195 0.00251 0.00349 0.00150 0.00498 2.06693 R5 2.58159 0.00406 0.00276 -0.00025 0.00247 2.58406 R6 2.04401 0.00165 0.00152 0.00020 0.00172 2.04573 R7 2.65182 0.00213 0.00396 0.00015 0.00411 2.65593 R8 2.04179 0.00253 0.00411 -0.00039 0.00372 2.04550 R9 2.68584 0.00390 0.01569 -0.00156 0.01416 2.70000 R10 2.04867 0.00232 0.00303 0.00011 0.00315 2.05182 R11 2.61499 0.00289 0.00644 -0.00034 0.00614 2.62112 R12 2.57047 0.01571 -0.00259 -0.00238 -0.00496 2.56551 R13 2.04746 0.00112 0.00031 0.00007 0.00038 2.04784 R14 1.91492 0.00209 -0.00548 -0.00037 -0.00585 1.90907 R15 1.91367 0.00239 -0.00425 -0.00039 -0.00464 1.90903 A1 2.03416 0.00236 0.02820 0.00043 0.02862 2.06278 A2 1.79286 0.00057 -0.00128 0.01293 0.01137 1.80423 A3 1.98001 -0.00257 -0.01609 -0.00893 -0.02443 1.95558 A4 1.83745 0.00097 0.02378 0.00371 0.02702 1.86447 A5 1.92611 0.00194 0.03515 -0.00556 0.03003 1.95614 A6 1.87535 -0.00375 -0.08644 0.00019 -0.08614 1.78921 A7 2.09076 0.00089 -0.00549 -0.00022 -0.00582 2.08494 A8 2.08394 -0.00327 -0.01755 0.00057 -0.01685 2.06709 A9 2.10657 0.00247 0.02472 -0.00049 0.02435 2.13092 A10 2.10519 -0.00222 -0.01068 0.00010 -0.01072 2.09447 A11 2.08878 0.00301 0.02024 -0.00008 0.02019 2.10896 A12 2.08905 -0.00078 -0.00941 0.00004 -0.00934 2.07971 A13 2.15954 -0.00051 0.00572 0.00056 0.00622 2.16577 A14 2.06261 0.00039 -0.00083 -0.00027 -0.00109 2.06152 A15 2.06065 0.00015 -0.00453 -0.00024 -0.00476 2.05589 A16 2.03714 -0.00112 0.00085 0.00030 0.00112 2.03826 A17 2.10886 -0.00321 -0.02035 0.00128 -0.01912 2.08974 A18 2.13584 0.00437 0.02068 -0.00137 0.01927 2.15511 A19 2.13146 0.00073 -0.01159 -0.00070 -0.01231 2.11914 A20 2.04337 -0.00102 0.00578 0.00088 0.00666 2.05003 A21 2.10705 0.00032 0.00665 -0.00013 0.00653 2.11357 A22 2.03525 -0.00142 0.06303 -0.00152 0.06452 2.09977 A23 2.01121 0.00033 0.08493 -0.00089 0.08705 2.09826 A24 1.89287 0.00382 0.13499 -0.00343 0.13477 2.02764 D1 -0.01046 -0.00035 0.02022 0.01390 0.03404 0.02359 D2 3.06522 0.00119 0.06595 0.01151 0.07749 -3.14048 D3 1.98805 0.00232 0.06277 0.02705 0.08998 2.07803 D4 -1.21946 0.00386 0.10850 0.02465 0.13342 -1.08604 D5 -2.27651 -0.00296 -0.04529 0.03080 -0.01457 -2.29108 D6 0.79917 -0.00142 0.00043 0.02840 0.02887 0.82804 D7 -0.08324 0.00088 0.04624 -0.00790 0.03849 -0.04476 D8 3.11299 0.00012 0.02396 -0.00891 0.01515 3.12814 D9 -2.05652 -0.00166 0.01598 -0.02645 -0.01047 -2.06700 D10 1.13971 -0.00242 -0.00629 -0.02746 -0.03381 1.10590 D11 2.20813 0.00127 0.08768 -0.02601 0.06153 2.26966 D12 -0.87882 0.00051 0.06540 -0.02702 0.03819 -0.84063 D13 0.03634 0.00000 -0.03448 -0.01083 -0.04515 -0.00881 D14 -3.12528 0.00065 -0.00849 -0.00743 -0.01581 -3.14109 D15 -3.03847 -0.00134 -0.08035 -0.00844 -0.08861 -3.12708 D16 0.08310 -0.00070 -0.05436 -0.00505 -0.05927 0.02383 D17 0.02815 -0.00022 -0.01563 0.00114 -0.01439 0.01376 D18 3.13980 0.00076 0.01238 0.00330 0.01567 -3.12771 D19 -3.09341 -0.00091 -0.04151 -0.00225 -0.04358 -3.13699 D20 0.01824 0.00007 -0.01350 -0.00009 -0.01352 0.00472 D21 -0.11742 0.00098 0.07924 0.00494 0.08412 -0.03330 D22 2.96979 0.00185 0.11675 0.00929 0.12593 3.09572 D23 3.05409 -0.00000 0.05126 0.00278 0.05409 3.10818 D24 -0.14189 0.00086 0.08876 0.00713 0.09590 -0.04599 D25 0.14219 -0.00120 -0.09276 -0.00114 -0.09403 0.04816 D26 -3.05600 -0.00045 -0.06971 -0.00006 -0.06987 -3.12587 D27 -2.94410 -0.00182 -0.13050 -0.00565 -0.13623 -3.08034 D28 0.14089 -0.00107 -0.10745 -0.00458 -0.11208 0.02881 D29 0.63818 -0.00339 -0.40903 -0.00602 -0.41453 0.22365 D30 2.88731 0.00127 0.12060 -0.01363 0.10652 2.99383 D31 -2.56094 -0.00267 -0.36957 -0.00136 -0.37047 -2.93141 D32 -0.31180 0.00199 0.16006 -0.00897 0.15058 -0.16122 Item Value Threshold Converged? Maximum Force 0.015711 0.000450 NO RMS Force 0.002855 0.000300 NO Maximum Displacement 0.295858 0.001800 NO RMS Displacement 0.071587 0.001200 NO Predicted change in Energy=-8.438545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003710 -0.023812 0.004236 2 6 0 0.005242 -0.025977 1.479392 3 6 0 1.196278 -0.000350 2.150682 4 6 0 2.405972 0.017033 1.435382 5 6 0 2.492985 0.026063 0.009282 6 6 0 1.296335 -0.024392 -0.690260 7 1 0 1.281425 -0.035721 -1.773766 8 7 0 3.708768 0.096923 -0.590680 9 1 0 4.551657 -0.050426 -0.053649 10 1 0 3.790356 -0.024299 -1.590274 11 1 0 3.333807 0.023953 1.999281 12 1 0 1.223406 -0.001823 3.232775 13 1 0 -0.946170 -0.026618 1.995862 14 35 0 -0.919884 -1.775308 -0.468276 15 1 0 -0.682277 0.723641 -0.404513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475158 0.000000 3 C 2.455605 1.367427 0.000000 4 C 2.796553 2.401519 1.405459 0.000000 5 C 2.489780 2.890121 2.503545 1.428781 0.000000 6 C 1.467380 2.524739 2.842805 2.398200 1.387039 7 H 2.189519 3.494535 3.925531 3.400886 2.156608 8 N 3.754459 4.244574 3.719830 2.410102 1.357610 9 H 4.548394 4.797990 4.014991 2.612610 2.061053 10 H 4.108668 4.873391 4.552424 3.327585 2.060167 11 H 3.882271 3.369291 2.143022 1.085775 2.160343 12 H 3.451319 2.135149 1.082434 2.151613 3.464609 13 H 2.206548 1.082556 2.148195 3.398956 3.972036 14 Br 2.035689 2.776585 3.806253 4.230569 3.888531 15 H 1.093773 2.140959 3.253022 3.663576 3.277214 6 7 8 9 10 6 C 0.000000 7 H 1.083669 0.000000 8 N 2.417534 2.703568 0.000000 9 H 3.317088 3.695056 1.010236 0.000000 10 H 2.651447 2.515658 1.010217 1.715073 0.000000 11 H 3.374501 4.295547 2.617981 2.388141 3.618794 12 H 3.923778 5.006993 4.561314 4.677628 5.463656 13 H 3.499155 4.378626 5.326717 5.867467 5.940965 14 Br 2.833127 3.094548 4.994462 5.751947 5.148910 15 H 2.134504 2.511496 4.439449 5.302485 4.687205 11 12 13 14 15 11 H 0.000000 12 H 2.444578 0.000000 13 H 4.280277 2.497525 0.000000 14 Br 5.236417 4.629981 3.021686 0.000000 15 H 4.732517 4.169867 2.528702 2.511029 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.257621 0.220346 0.854165 2 6 0 -0.022163 1.596001 0.400970 3 6 0 -1.218885 1.876312 -0.198310 4 6 0 -2.166205 0.855521 -0.387740 5 6 0 -1.977296 -0.499069 0.025555 6 6 0 -0.759885 -0.809187 0.613446 7 1 0 -0.536743 -1.818198 0.939704 8 7 0 -2.974155 -1.403046 -0.153893 9 1 0 -3.763836 -1.180839 -0.743472 10 1 0 -2.806900 -2.384791 0.015639 11 1 0 -3.100789 1.109425 -0.878652 12 1 0 -1.447287 2.877769 -0.539749 13 1 0 0.726195 2.358496 0.575580 14 35 0 1.898169 -0.307854 -0.229181 15 1 0 0.633423 0.194814 1.881034 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7844544 0.8471931 0.7000825 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.7228156489 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 0.257621 0.220346 0.854165 2 C 2 1.9255 1.100 -0.022163 1.596001 0.400970 3 C 3 1.9255 1.100 -1.218885 1.876312 -0.198310 4 C 4 1.9255 1.100 -2.166205 0.855521 -0.387740 5 C 5 1.9255 1.100 -1.977296 -0.499069 0.025555 6 C 6 1.9255 1.100 -0.759885 -0.809187 0.613446 7 H 7 1.4430 1.100 -0.536743 -1.818198 0.939704 8 N 8 1.8300 1.100 -2.974155 -1.403046 -0.153893 9 H 9 1.4430 1.100 -3.763836 -1.180839 -0.743472 10 H 10 1.4430 1.100 -2.806900 -2.384791 0.015639 11 H 11 1.4430 1.100 -3.100789 1.109425 -0.878652 12 H 12 1.4430 1.100 -1.447287 2.877769 -0.539749 13 H 13 1.4430 1.100 0.726195 2.358496 0.575580 14 Br 14 2.0945 1.100 1.898169 -0.307854 -0.229181 15 H 15 1.4430 1.100 0.633423 0.194814 1.881034 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.75D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.000840 -0.000025 -0.002055 Ang= 0.25 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999982 0.002958 -0.000639 -0.005088 Ang= 0.68 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= 5888403. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 403. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1397 1267. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 403. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 975 877. Error on total polarization charges = 0.00632 SCF Done: E(RB3LYP) = -2859.08665321 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.001394233 -0.002517093 0.000862097 2 6 -0.000778502 0.001505802 -0.002922466 3 6 0.001549317 -0.000240166 0.000667580 4 6 -0.000752675 0.000316110 0.000195934 5 6 0.001336294 -0.000902526 0.000310591 6 6 -0.002549321 0.001010231 0.000954754 7 1 -0.000224112 -0.000215857 -0.000652318 8 7 0.001389205 0.001366987 -0.000729005 9 1 -0.000497662 -0.000271675 -0.000157524 10 1 -0.000072932 -0.000709215 0.000369705 11 1 0.000767831 -0.000027460 0.000551212 12 1 0.000301891 -0.000086231 0.001046212 13 1 -0.000872198 -0.000682200 -0.000110430 14 35 0.000098269 0.000993072 -0.000061017 15 1 -0.001089637 0.000460222 -0.000325326 ------------------------------------------------------------------- Cartesian Forces: Max 0.002922466 RMS 0.001020319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002567461 RMS 0.000604617 Search for a local minimum. Step number 16 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 9 12 11 13 14 16 DE= -6.44D-05 DEPred=-8.44D-04 R= 7.63D-02 Trust test= 7.63D-02 RLast= 9.19D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00126 0.00029 0.00514 0.01615 0.01896 Eigenvalues --- 0.01912 0.02028 0.02042 0.02224 0.02416 Eigenvalues --- 0.02661 0.06222 0.11004 0.12216 0.15690 Eigenvalues --- 0.15900 0.15942 0.15997 0.16041 0.16433 Eigenvalues --- 0.17910 0.21492 0.22721 0.23238 0.24749 Eigenvalues --- 0.33848 0.34631 0.34916 0.35091 0.35349 Eigenvalues --- 0.35420 0.37716 0.40556 0.43334 0.44874 Eigenvalues --- 0.46094 0.46914 0.51977 0.84802 RFO step: Lambda=-1.30716143D-03 EMin=-1.26289008D-03 I= 1 Eig= -1.26D-03 Dot1= 2.67D-05 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.67D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -9.74D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02835470 RMS(Int)= 0.00120490 Iteration 2 RMS(Cart)= 0.00103229 RMS(Int)= 0.00067747 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00067746 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78764 -0.00140 -0.00145 -0.00105 -0.00252 2.78512 R2 2.77295 -0.00112 0.00580 -0.00249 0.00331 2.77625 R3 3.84689 -0.00089 -0.02137 0.01825 -0.00312 3.84377 R4 2.06693 0.00112 0.00267 -0.00372 -0.00105 2.06589 R5 2.58406 0.00257 -0.00084 -0.00039 -0.00125 2.58281 R6 2.04573 0.00071 0.00027 -0.00011 0.00016 2.04589 R7 2.65593 0.00019 -0.00006 -0.00212 -0.00218 2.65375 R8 2.04550 0.00105 -0.00117 -0.00210 -0.00327 2.04223 R9 2.70000 0.00083 -0.00452 -0.00189 -0.00638 2.69362 R10 2.05182 0.00094 -0.00005 -0.00045 -0.00051 2.05131 R11 2.62112 0.00201 -0.00121 -0.00451 -0.00569 2.61543 R12 2.56551 0.00098 -0.00451 -0.00114 -0.00565 2.55986 R13 2.04784 0.00066 0.00011 -0.00043 -0.00033 2.04751 R14 1.90907 -0.00046 -0.00024 0.00067 0.00043 1.90950 R15 1.90903 -0.00028 -0.00038 0.00054 0.00016 1.90920 A1 2.06278 -0.00004 -0.00178 0.00417 0.00215 2.06493 A2 1.80423 0.00035 0.02541 -0.01844 0.00700 1.81124 A3 1.95558 -0.00025 -0.01518 0.00853 -0.00672 1.94886 A4 1.86447 0.00007 0.00427 -0.00776 -0.00351 1.86096 A5 1.95614 0.00029 -0.01351 0.01583 0.00222 1.95837 A6 1.78921 -0.00046 0.00864 -0.00965 -0.00093 1.78827 A7 2.08494 0.00051 -0.00014 -0.00127 -0.00157 2.08337 A8 2.06709 -0.00077 0.00303 0.00130 0.00437 2.07146 A9 2.13092 0.00028 -0.00305 -0.00010 -0.00311 2.12781 A10 2.09447 -0.00039 0.00092 -0.00234 -0.00155 2.09293 A11 2.10896 0.00048 -0.00198 0.00074 -0.00118 2.10778 A12 2.07971 -0.00009 0.00104 0.00159 0.00268 2.08239 A13 2.16577 -0.00027 0.00048 0.00109 0.00149 2.16725 A14 2.06152 0.00006 -0.00044 0.00005 -0.00036 2.06116 A15 2.05589 0.00020 -0.00004 -0.00114 -0.00115 2.05474 A16 2.03826 -0.00043 0.00047 0.00351 0.00394 2.04220 A17 2.08974 0.00031 0.00436 -0.00341 0.00096 2.09071 A18 2.15511 0.00012 -0.00476 -0.00012 -0.00487 2.15024 A19 2.11914 0.00063 -0.00037 -0.00480 -0.00523 2.11391 A20 2.05003 -0.00053 0.00124 0.00425 0.00551 2.05555 A21 2.11357 -0.00009 -0.00087 0.00072 -0.00013 2.11345 A22 2.09977 -0.00024 -0.00290 -0.00779 -0.01373 2.08605 A23 2.09826 -0.00018 -0.00368 -0.00489 -0.01161 2.08665 A24 2.02764 0.00011 -0.01303 -0.01219 -0.02866 1.99897 D1 0.02359 -0.00018 0.02576 0.01107 0.03683 0.06042 D2 -3.14048 0.00017 0.01692 0.00770 0.02461 -3.11587 D3 2.07803 0.00015 0.04856 -0.00988 0.03873 2.11676 D4 -1.08604 0.00050 0.03972 -0.01325 0.02651 -1.05953 D5 -2.29108 -0.00031 0.06568 -0.02708 0.03856 -2.25252 D6 0.82804 0.00005 0.05684 -0.03044 0.02634 0.85438 D7 -0.04476 0.00028 -0.01983 0.00106 -0.01879 -0.06355 D8 3.12814 0.00005 -0.01986 -0.00494 -0.02483 3.10331 D9 -2.06700 -0.00020 -0.05441 0.02796 -0.02644 -2.09344 D10 1.10590 -0.00043 -0.05444 0.02196 -0.03248 1.07342 D11 2.26966 0.00017 -0.06048 0.03600 -0.02446 2.24520 D12 -0.84063 -0.00006 -0.06051 0.03000 -0.03050 -0.87113 D13 -0.00881 0.00008 -0.01812 -0.00926 -0.02736 -0.03617 D14 -3.14109 0.00017 -0.01385 -0.00844 -0.02227 3.11983 D15 -3.12708 -0.00028 -0.00902 -0.00578 -0.01483 3.14128 D16 0.02383 -0.00018 -0.00475 -0.00497 -0.00974 0.01409 D17 0.01376 -0.00007 0.00395 -0.00458 -0.00061 0.01315 D18 -3.12771 0.00009 0.00544 0.00181 0.00728 -3.12043 D19 -3.13699 -0.00016 -0.00026 -0.00538 -0.00564 3.14055 D20 0.00472 0.00000 0.00123 0.00101 0.00224 0.00697 D21 -0.03330 0.00018 0.00237 0.01616 0.01853 -0.01477 D22 3.09572 0.00015 0.00748 0.01381 0.02131 3.11703 D23 3.10818 0.00002 0.00088 0.00978 0.01067 3.11885 D24 -0.04599 -0.00001 0.00600 0.00743 0.01345 -0.03254 D25 0.04816 -0.00027 0.00611 -0.01385 -0.00773 0.04043 D26 -3.12587 -0.00004 0.00618 -0.00757 -0.00140 -3.12727 D27 -3.08034 -0.00024 0.00069 -0.01138 -0.01067 -3.09101 D28 0.02881 -0.00001 0.00076 -0.00510 -0.00434 0.02448 D29 0.22365 0.00031 0.02713 0.02660 0.05303 0.27668 D30 2.99383 -0.00062 -0.03942 -0.05316 -0.09186 2.90197 D31 -2.93141 0.00028 0.03266 0.02411 0.05606 -2.87534 D32 -0.16122 -0.00065 -0.03388 -0.05565 -0.08883 -0.25005 Item Value Threshold Converged? Maximum Force 0.002567 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.130121 0.001800 NO RMS Displacement 0.028491 0.001200 NO Predicted change in Energy=-6.487751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006788 -0.021780 0.007817 2 6 0 0.009131 -0.049939 1.481370 3 6 0 1.199355 0.005468 2.150948 4 6 0 2.405660 0.044342 1.433044 5 6 0 2.490932 0.045635 0.010194 6 6 0 1.299064 -0.012488 -0.690951 7 1 0 1.287394 -0.028452 -1.774266 8 7 0 3.702774 0.113701 -0.591302 9 1 0 4.536825 -0.077622 -0.053908 10 1 0 3.782213 -0.093156 -1.577006 11 1 0 3.334281 0.067780 1.994686 12 1 0 1.226360 0.006520 3.231314 13 1 0 -0.939561 -0.081343 2.002050 14 35 0 -0.921414 -1.756530 -0.508311 15 1 0 -0.678194 0.736750 -0.380203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473824 0.000000 3 C 2.452747 1.366762 0.000000 4 C 2.791099 2.398870 1.404304 0.000000 5 C 2.485060 2.886665 2.500522 1.425403 0.000000 6 C 1.469130 2.526719 2.843704 2.395650 1.384027 7 H 2.194497 3.497655 3.926348 3.397449 2.153670 8 N 3.746680 4.238602 3.714668 2.405263 1.354618 9 H 4.530802 4.780990 4.000875 2.601493 2.050605 10 H 4.095191 4.857127 4.536356 3.312734 2.050822 11 H 3.876580 3.366597 2.141543 1.085507 2.156370 12 H 3.446605 2.132401 1.080703 2.150803 3.460677 13 H 2.208187 1.082640 2.145849 3.395595 3.968866 14 Br 2.034036 2.781582 3.830660 4.252225 3.893681 15 H 1.093219 2.134655 3.235227 3.643824 3.267019 6 7 8 9 10 6 C 0.000000 7 H 1.083496 0.000000 8 N 2.409081 2.693264 0.000000 9 H 3.300479 3.677071 1.010464 0.000000 10 H 2.637731 2.503441 1.010303 1.699855 0.000000 11 H 3.370637 4.289989 2.612514 2.379914 3.603266 12 H 3.922984 5.006074 4.555931 4.664648 5.446307 13 H 3.502633 4.384369 5.321164 5.849597 5.924941 14 Br 2.829411 3.076967 4.988764 5.728664 5.102257 15 H 2.137165 2.528336 4.430083 5.288298 4.692154 11 12 13 14 15 11 H 0.000000 12 H 2.444654 0.000000 13 H 4.276449 2.491991 0.000000 14 Br 5.263462 4.658977 3.018028 0.000000 15 H 4.710369 4.147724 2.532335 2.508388 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.254817 0.236044 0.838694 2 6 0 -0.033637 1.602636 0.368186 3 6 0 -1.247383 1.874233 -0.198466 4 6 0 -2.187831 0.844992 -0.366664 5 6 0 -1.976137 -0.506393 0.034234 6 6 0 -0.753418 -0.807434 0.608573 7 1 0 -0.517283 -1.816312 0.925386 8 7 0 -2.957184 -1.423113 -0.145104 9 1 0 -3.725778 -1.214657 -0.767075 10 1 0 -2.742167 -2.406498 -0.058884 11 1 0 -3.134507 1.089542 -0.838178 12 1 0 -1.490314 2.872742 -0.532957 13 1 0 0.715201 2.371002 0.512978 14 35 0 1.903759 -0.303762 -0.222862 15 1 0 0.625092 0.233146 1.867293 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7911494 0.8466533 0.6976128 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.8274067341 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 0.254817 0.236044 0.838694 2 C 2 1.9255 1.100 -0.033637 1.602636 0.368186 3 C 3 1.9255 1.100 -1.247383 1.874233 -0.198466 4 C 4 1.9255 1.100 -2.187831 0.844992 -0.366664 5 C 5 1.9255 1.100 -1.976137 -0.506393 0.034234 6 C 6 1.9255 1.100 -0.753418 -0.807434 0.608573 7 H 7 1.4430 1.100 -0.517283 -1.816312 0.925386 8 N 8 1.8300 1.100 -2.957184 -1.423113 -0.145104 9 H 9 1.4430 1.100 -3.725778 -1.214657 -0.767075 10 H 10 1.4430 1.100 -2.742167 -2.406498 -0.058884 11 H 11 1.4430 1.100 -3.134507 1.089542 -0.838178 12 H 12 1.4430 1.100 -1.490314 2.872742 -0.532957 13 H 13 1.4430 1.100 0.715201 2.371002 0.512978 14 Br 14 2.0945 1.100 1.903759 -0.303762 -0.222862 15 H 15 1.4430 1.100 0.625092 0.233146 1.867293 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.69D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999992 0.002274 -0.000074 -0.003268 Ang= 0.46 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= 5854827. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 402. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 545 8. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 402. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1066 177. Error on total polarization charges = 0.00629 SCF Done: E(RB3LYP) = -2859.08661385 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.001079797 -0.004784633 -0.000290522 2 6 -0.000740554 0.002863115 -0.002469963 3 6 0.000986248 -0.000380461 0.000176020 4 6 -0.000162823 0.000633387 0.002130597 5 6 -0.000858126 -0.002324387 0.000794956 6 6 -0.005515493 0.001144817 0.001749480 7 1 -0.000725489 0.000203715 -0.000674229 8 7 0.007700228 0.001447697 -0.003127106 9 1 -0.000233280 -0.000046212 0.000730485 10 1 -0.000791123 -0.000030669 -0.000548256 11 1 0.000998954 0.000072525 0.000726071 12 1 0.000570069 -0.000398678 0.002272413 13 1 -0.001058412 -0.000330387 -0.000602638 14 35 0.000082294 0.000855830 -0.000061894 15 1 -0.001332290 0.001074341 -0.000805413 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700228 RMS 0.001963376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007346585 RMS 0.001412794 Search for a local minimum. Step number 17 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 9 12 11 13 14 17 16 ITU= 0 -1 -1 0 -1 0 -1 -1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.07148 -0.00007 0.00337 0.00967 0.01645 Eigenvalues --- 0.01924 0.01982 0.02022 0.02093 0.02220 Eigenvalues --- 0.02704 0.03078 0.07043 0.11149 0.12301 Eigenvalues --- 0.15721 0.15921 0.15989 0.16014 0.16078 Eigenvalues --- 0.16445 0.21651 0.22237 0.22821 0.23466 Eigenvalues --- 0.31649 0.33977 0.34715 0.35086 0.35141 Eigenvalues --- 0.35363 0.35656 0.37710 0.42348 0.43443 Eigenvalues --- 0.46091 0.46602 0.49584 0.65133 RFO step: Lambda=-7.15925841D-02 EMin=-7.14807651D-02 I= 1 Eig= -7.15D-02 Dot1= -3.53D-04 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.53D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 4.00D-04. Quartic linear search produced a step of -0.59695. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02378627 RMS(Int)= 0.00056593 Iteration 2 RMS(Cart)= 0.00048354 RMS(Int)= 0.00034053 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00034053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78512 -0.00095 0.00150 0.00066 0.00216 2.78729 R2 2.77625 -0.00183 -0.00197 -0.02403 -0.02601 2.75024 R3 3.84377 -0.00077 0.00186 -0.00345 -0.00159 3.84219 R4 2.06589 0.00188 0.00062 0.00658 0.00720 2.07309 R5 2.58281 0.00359 0.00075 0.00188 0.00264 2.58544 R6 2.04589 0.00065 -0.00009 0.00046 0.00036 2.04626 R7 2.65375 0.00134 0.00130 0.01122 0.01253 2.66627 R8 2.04223 0.00229 0.00195 0.01170 0.01366 2.05589 R9 2.69362 0.00318 0.00381 0.02057 0.02438 2.71800 R10 2.05131 0.00123 0.00030 0.00294 0.00324 2.05455 R11 2.61543 0.00503 0.00340 0.02180 0.02520 2.64063 R12 2.55986 0.00735 0.00337 -0.01141 -0.00803 2.55183 R13 2.04751 0.00068 0.00019 0.00064 0.00083 2.04835 R14 1.90950 0.00021 -0.00026 -0.01413 -0.01439 1.89511 R15 1.90920 0.00048 -0.00010 -0.01239 -0.01249 1.89671 A1 2.06493 -0.00043 -0.00128 0.00566 0.00432 2.06925 A2 1.81124 0.00068 -0.00418 0.00772 0.00332 1.81456 A3 1.94886 -0.00004 0.00401 -0.00746 -0.00338 1.94548 A4 1.86096 0.00037 0.00210 0.01492 0.01707 1.87803 A5 1.95837 -0.00005 -0.00133 0.00101 -0.00040 1.95797 A6 1.78827 -0.00044 0.00056 -0.02431 -0.02375 1.76453 A7 2.08337 0.00107 0.00094 0.00391 0.00475 2.08812 A8 2.07146 -0.00159 -0.00261 -0.02201 -0.02474 2.04672 A9 2.12781 0.00054 0.00186 0.01878 0.02052 2.14833 A10 2.09293 -0.00012 0.00092 -0.00189 -0.00094 2.09198 A11 2.10778 0.00057 0.00071 0.01498 0.01568 2.12346 A12 2.08239 -0.00045 -0.00160 -0.01319 -0.01481 2.06758 A13 2.16725 -0.00068 -0.00089 -0.00444 -0.00531 2.16195 A14 2.06116 0.00023 0.00022 0.00311 0.00332 2.06448 A15 2.05474 0.00044 0.00069 0.00132 0.00200 2.05674 A16 2.04220 -0.00159 -0.00235 -0.00695 -0.00931 2.03289 A17 2.09071 0.00042 -0.00058 -0.02055 -0.02114 2.06956 A18 2.15024 0.00117 0.00291 0.02760 0.03050 2.18074 A19 2.11391 0.00179 0.00312 0.00416 0.00727 2.12118 A20 2.05555 -0.00162 -0.00329 -0.01158 -0.01486 2.04069 A21 2.11345 -0.00016 0.00008 0.00753 0.00761 2.12106 A22 2.08605 -0.00053 0.00819 -0.04413 -0.03447 2.05158 A23 2.08665 -0.00067 0.00693 -0.02163 -0.01323 2.07342 A24 1.99897 0.00099 0.01711 0.05294 0.07168 2.07065 D1 0.06042 -0.00083 -0.02199 -0.01098 -0.03303 0.02739 D2 -3.11587 -0.00027 -0.01469 0.01115 -0.00390 -3.11977 D3 2.11676 -0.00009 -0.02312 0.01680 -0.00628 2.11048 D4 -1.05953 0.00047 -0.01582 0.03892 0.02285 -1.03668 D5 -2.25252 -0.00027 -0.02302 -0.01020 -0.03316 -2.28569 D6 0.85438 0.00029 -0.01572 0.01192 -0.00404 0.85034 D7 -0.06355 0.00068 0.01122 0.00622 0.01735 -0.04620 D8 3.10331 0.00063 0.01482 0.00120 0.01602 3.11933 D9 -2.09344 -0.00022 0.01579 -0.01825 -0.00266 -2.09610 D10 1.07342 -0.00028 0.01939 -0.02327 -0.00399 1.06943 D11 2.24520 0.00012 0.01460 0.00172 0.01620 2.26140 D12 -0.87113 0.00007 0.01821 -0.00330 0.01487 -0.85626 D13 -0.03617 0.00052 0.01633 0.00810 0.02441 -0.01176 D14 3.11983 0.00052 0.01329 0.01616 0.02958 -3.13378 D15 3.14128 -0.00001 0.00885 -0.01392 -0.00554 3.13574 D16 0.01409 -0.00001 0.00581 -0.00586 -0.00037 0.01372 D17 0.01315 -0.00010 0.00036 0.00026 0.00056 0.01371 D18 -3.12043 -0.00017 -0.00434 0.00197 -0.00238 -3.12282 D19 3.14055 -0.00009 0.00337 -0.00745 -0.00420 3.13635 D20 0.00697 -0.00016 -0.00134 -0.00574 -0.00715 -0.00018 D21 -0.01477 -0.00002 -0.01106 -0.00501 -0.01595 -0.03071 D22 3.11703 -0.00043 -0.01272 0.00593 -0.00687 3.11016 D23 3.11885 0.00005 -0.00637 -0.00670 -0.01301 3.10584 D24 -0.03254 -0.00036 -0.00803 0.00424 -0.00394 -0.03647 D25 0.04043 -0.00026 0.00462 0.00146 0.00611 0.04654 D26 -3.12727 -0.00022 0.00084 0.00637 0.00718 -3.12009 D27 -3.09101 0.00017 0.00637 -0.00958 -0.00327 -3.09428 D28 0.02448 0.00021 0.00259 -0.00468 -0.00221 0.02227 D29 0.27668 0.00036 -0.03166 -0.00061 -0.03197 0.24471 D30 2.90197 0.00019 0.05484 -0.01286 0.04165 2.94362 D31 -2.87534 -0.00009 -0.03347 0.01082 -0.02233 -2.89767 D32 -0.25005 -0.00026 0.05302 -0.00144 0.05129 -0.19876 Item Value Threshold Converged? Maximum Force 0.007347 0.000450 NO RMS Force 0.001413 0.000300 NO Maximum Displacement 0.092026 0.001800 NO RMS Displacement 0.023783 0.001200 NO Predicted change in Energy=-9.443804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010697 -0.029507 0.002732 2 6 0 0.015889 -0.033306 1.477687 3 6 0 1.206685 0.005936 2.150233 4 6 0 2.419619 0.035298 1.430054 5 6 0 2.499198 0.043122 -0.006025 6 6 0 1.286489 -0.018662 -0.697501 7 1 0 1.251988 -0.037602 -1.780724 8 7 0 3.717306 0.109276 -0.585104 9 1 0 4.516621 -0.065442 -0.005210 10 1 0 3.793233 -0.057455 -1.571937 11 1 0 3.351275 0.048277 1.990322 12 1 0 1.249190 -0.002773 3.237298 13 1 0 -0.944455 -0.062404 1.977104 14 35 0 -0.945995 -1.754836 -0.489072 15 1 0 -0.686131 0.718966 -0.394380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474969 0.000000 3 C 2.458334 1.368157 0.000000 4 C 2.800777 2.405180 1.410932 0.000000 5 C 2.489577 2.893798 2.514244 1.438303 0.000000 6 C 1.455366 2.519143 2.848958 2.411096 1.397362 7 H 2.172921 3.484996 3.931459 3.417275 2.170623 8 N 3.755498 4.239803 3.714292 2.397984 1.350369 9 H 4.506075 4.738840 3.950533 2.543138 2.020342 10 H 4.097310 4.854804 4.533079 3.302631 2.033894 11 H 3.887934 3.375537 2.150960 1.087222 2.170591 12 H 3.463668 2.148999 1.087930 2.153482 3.476172 13 H 2.193523 1.082832 2.159177 3.409663 3.975259 14 Br 2.033197 2.785143 3.834094 4.267901 3.916037 15 H 1.097032 2.136207 3.250573 3.666284 3.279315 6 7 8 9 10 6 C 0.000000 7 H 1.083938 0.000000 8 N 2.436775 2.743880 0.000000 9 H 3.303817 3.716323 1.002850 0.000000 10 H 2.655167 2.549885 1.003696 1.725685 0.000000 11 H 3.390017 4.316847 2.602022 2.313680 3.591128 12 H 3.935008 5.018143 4.551363 4.603682 5.440946 13 H 3.483179 4.352729 5.322255 5.809727 5.919578 14 Br 2.835794 3.073823 5.022999 5.738323 5.149174 15 H 2.127724 2.500130 4.449535 5.275925 4.696188 11 12 13 14 15 11 H 0.000000 12 H 2.444650 0.000000 13 H 4.297176 2.530558 0.000000 14 Br 5.278744 4.666304 2.991045 0.000000 15 H 4.736800 4.177973 2.510220 2.489215 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.254113 0.215552 0.831701 2 6 0 -0.038525 1.591359 0.387796 3 6 0 -1.246151 1.873446 -0.190063 4 6 0 -2.195958 0.845742 -0.370116 5 6 0 -1.988030 -0.518152 0.036424 6 6 0 -0.747899 -0.815843 0.607455 7 1 0 -0.496722 -1.821399 0.924768 8 7 0 -2.985312 -1.408327 -0.154663 9 1 0 -3.738255 -1.138486 -0.759618 10 1 0 -2.790374 -2.385705 -0.035770 11 1 0 -3.140166 1.094801 -0.848125 12 1 0 -1.493805 2.874777 -0.535890 13 1 0 0.729797 2.337758 0.546205 14 35 0 1.913084 -0.298711 -0.225294 15 1 0 0.643455 0.198812 1.857182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8118043 0.8375030 0.6929061 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.8917721424 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 0.254113 0.215552 0.831701 2 C 2 1.9255 1.100 -0.038525 1.591359 0.387796 3 C 3 1.9255 1.100 -1.246151 1.873446 -0.190063 4 C 4 1.9255 1.100 -2.195958 0.845742 -0.370116 5 C 5 1.9255 1.100 -1.988030 -0.518152 0.036424 6 C 6 1.9255 1.100 -0.747899 -0.815843 0.607455 7 H 7 1.4430 1.100 -0.496722 -1.821399 0.924768 8 N 8 1.8300 1.100 -2.985312 -1.408327 -0.154663 9 H 9 1.4430 1.100 -3.738255 -1.138486 -0.759618 10 H 10 1.4430 1.100 -2.790374 -2.385705 -0.035770 11 H 11 1.4430 1.100 -3.140166 1.094801 -0.848125 12 H 12 1.4430 1.100 -1.493805 2.874777 -0.535890 13 H 13 1.4430 1.100 0.729797 2.337758 0.546205 14 Br 14 2.0945 1.100 1.913084 -0.298711 -0.225294 15 H 15 1.4430 1.100 0.643455 0.198812 1.857182 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.86D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.001224 -0.000248 -0.002651 Ang= -0.34 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.003487 -0.000181 0.000607 Ang= -0.41 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= 5762988. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1383. Iteration 1 A*A^-1 deviation from orthogonality is 1.32D-15 for 589 72. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1383. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-15 for 1049 832. Error on total polarization charges = 0.00633 SCF Done: E(RB3LYP) = -2859.08593161 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.004777892 -0.000322251 0.003891307 2 6 -0.001716001 0.000019730 -0.002846949 3 6 0.005722941 -0.000115434 0.002000836 4 6 -0.006591085 0.000439563 -0.004352454 5 6 -0.012687834 -0.002194171 0.009214498 6 6 0.010648124 0.001113138 0.000091007 7 1 0.001467882 0.000085137 -0.000641746 8 7 -0.005415748 0.004013478 -0.000680927 9 1 0.008513474 -0.001468376 -0.001275159 10 1 0.004911960 -0.001836579 -0.005272052 11 1 -0.000250133 -0.000094398 0.000170661 12 1 -0.001378051 0.000182883 -0.002700080 13 1 0.000356219 0.000101096 0.001825351 14 35 0.000408968 -0.000311540 0.000073749 15 1 0.000787176 0.000387725 0.000501958 ------------------------------------------------------------------- Cartesian Forces: Max 0.012687834 RMS 0.003966306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010357508 RMS 0.002583244 Search for a local minimum. Step number 18 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.02375071 RMS(Int)= 0.00045121 Iteration 2 RMS(Cart)= 0.00048471 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 9 12 11 13 14 18 17 16 ITU= 0 0 -1 -1 0 -1 0 -1 -1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59695. Iteration 1 RMS(Cart)= 0.01704289 RMS(Int)= 0.00039014 Iteration 2 RMS(Cart)= 0.00038327 RMS(Int)= 0.00010325 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00010325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78512 -0.00095 0.00150 0.00000 0.00364 2.78877 R2 2.77625 -0.00183 -0.00197 0.00000 -0.02800 2.74826 R3 3.84377 -0.00077 0.00186 0.00000 0.00028 3.84405 R4 2.06589 0.00188 0.00062 0.00000 0.00783 2.07371 R5 2.58281 0.00359 0.00075 0.00000 0.00337 2.58618 R6 2.04589 0.00065 -0.00009 0.00000 0.00027 2.04616 R7 2.65375 0.00134 0.00130 0.00000 0.01384 2.66759 R8 2.04223 0.00229 0.00195 0.00000 0.01561 2.05784 R9 2.69362 0.00318 0.00381 0.00000 0.02821 2.72183 R10 2.05131 0.00123 0.00030 0.00000 0.00354 2.05485 R11 2.61543 0.00503 0.00340 0.00000 0.02861 2.64404 R12 2.55986 0.00735 0.00337 0.00000 -0.00466 2.55520 R13 2.04751 0.00068 0.00019 0.00000 0.00103 2.04854 R14 1.90950 0.00021 -0.00026 0.00000 -0.01465 1.89485 R15 1.90920 0.00048 -0.00010 0.00000 -0.01258 1.89661 A1 2.06493 -0.00043 -0.00128 0.00000 0.00293 2.06786 A2 1.81124 0.00068 -0.00418 0.00000 -0.00083 1.81041 A3 1.94886 -0.00004 0.00401 0.00000 0.00070 1.94956 A4 1.86096 0.00037 0.00210 0.00000 0.01930 1.88026 A5 1.95837 -0.00005 -0.00133 0.00000 -0.00174 1.95662 A6 1.78827 -0.00044 0.00056 0.00000 -0.02321 1.76507 A7 2.08337 0.00107 0.00094 0.00000 0.00552 2.08889 A8 2.07146 -0.00159 -0.00261 0.00000 -0.02735 2.04411 A9 2.12781 0.00054 0.00186 0.00000 0.02237 2.15019 A10 2.09293 -0.00012 0.00092 0.00000 -0.00009 2.09284 A11 2.10778 0.00057 0.00071 0.00000 0.01643 2.12421 A12 2.08239 -0.00045 -0.00160 0.00000 -0.01636 2.06602 A13 2.16725 -0.00068 -0.00089 0.00000 -0.00623 2.16102 A14 2.06116 0.00023 0.00022 0.00000 0.00355 2.06471 A15 2.05474 0.00044 0.00069 0.00000 0.00270 2.05745 A16 2.04220 -0.00159 -0.00235 0.00000 -0.01169 2.03051 A17 2.09071 0.00042 -0.00058 0.00000 -0.02170 2.06901 A18 2.15024 0.00117 0.00291 0.00000 0.03343 2.18366 A19 2.11391 0.00179 0.00312 0.00000 0.01032 2.12423 A20 2.05555 -0.00162 -0.00329 0.00000 -0.01811 2.03744 A21 2.11345 -0.00016 0.00008 0.00000 0.00773 2.12118 A22 2.08605 -0.00053 0.00819 0.00000 -0.02668 2.05937 A23 2.08665 -0.00067 0.00693 0.00000 -0.00670 2.07994 A24 1.99897 0.00099 0.01711 0.00000 0.08835 2.08732 D1 0.06042 -0.00083 -0.02199 0.00000 -0.05506 0.00536 D2 -3.11587 -0.00027 -0.01469 0.00000 -0.01872 -3.13459 D3 2.11676 -0.00009 -0.02312 0.00000 -0.02943 2.08733 D4 -1.05953 0.00047 -0.01582 0.00000 0.00690 -1.05263 D5 -2.25252 -0.00027 -0.02302 0.00000 -0.05617 -2.30870 D6 0.85438 0.00029 -0.01572 0.00000 -0.01984 0.83453 D7 -0.06355 0.00068 0.01122 0.00000 0.02851 -0.03503 D8 3.10331 0.00063 0.01482 0.00000 0.03082 3.13413 D9 -2.09344 -0.00022 0.01579 0.00000 0.01309 -2.08035 D10 1.07342 -0.00028 0.01939 0.00000 0.01539 1.08881 D11 2.24520 0.00012 0.01460 0.00000 0.03073 2.27593 D12 -0.87113 0.00007 0.01821 0.00000 0.03303 -0.83809 D13 -0.03617 0.00052 0.01633 0.00000 0.04072 0.00456 D14 -3.16336 0.00052 0.01329 0.00000 0.04291 -3.12045 D15 3.14128 -0.00001 0.00885 0.00000 0.00313 -3.13878 D16 0.01409 -0.00001 0.00581 0.00000 0.00531 0.01940 D17 0.01315 -0.00010 0.00036 0.00000 0.00094 0.01410 D18 -3.12043 -0.00017 -0.00434 0.00000 -0.00667 -3.12710 D19 3.14055 -0.00009 0.00337 0.00000 -0.00090 3.13965 D20 0.00697 -0.00016 -0.00134 0.00000 -0.00852 -0.00155 D21 -0.01477 -0.00002 -0.01106 0.00000 -0.02695 -0.04172 D22 3.11703 -0.00043 -0.01272 0.00000 -0.01955 3.09749 D23 3.11885 0.00005 -0.00637 0.00000 -0.01937 3.09948 D24 -0.03254 -0.00036 -0.00803 0.00000 -0.01196 -0.04449 D25 0.04043 -0.00026 0.00462 0.00000 0.01075 0.05118 D26 -3.12727 -0.00022 0.00084 0.00000 0.00796 -3.11931 D27 -3.09101 0.00017 0.00637 0.00000 0.00315 -3.08786 D28 0.02448 0.00021 0.00259 0.00000 0.00037 0.02484 D29 0.27668 0.00036 -0.03166 0.00000 -0.06368 0.21299 D30 2.90197 0.00019 0.05484 0.00000 0.09656 2.99853 D31 -2.87534 -0.00009 -0.03347 0.00000 -0.05587 -2.93121 D32 -0.25005 -0.00026 0.05302 0.00000 0.10438 -0.14567 Item Value Threshold Converged? Maximum Force 0.010358 0.000450 NO RMS Force 0.002583 0.000300 NO Maximum Displacement 0.078002 0.001800 NO RMS Displacement 0.017003 0.001200 NO Predicted change in Energy=-9.128976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008854 -0.030771 0.000651 2 6 0 0.013798 -0.019024 1.476348 3 6 0 1.204899 0.002539 2.149945 4 6 0 2.419790 0.018981 1.431290 5 6 0 2.500406 0.031453 -0.006731 6 6 0 1.284805 -0.025764 -0.697172 7 1 0 1.248279 -0.041881 -1.780477 8 7 0 3.720839 0.099168 -0.584899 9 1 0 4.525254 -0.049117 -0.004931 10 1 0 3.798362 -0.016178 -1.578874 11 1 0 3.350929 0.022103 1.992869 12 1 0 1.247368 -0.007861 3.238030 13 1 0 -0.948175 -0.029778 1.973247 14 35 0 -0.945171 -1.765936 -0.465116 15 1 0 -0.688627 0.710951 -0.408705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475751 0.000000 3 C 2.459897 1.368547 0.000000 4 C 2.803892 2.406714 1.411628 0.000000 5 C 2.492339 2.895736 2.516033 1.440333 0.000000 6 C 1.454315 2.517874 2.848378 2.412580 1.399167 7 H 2.169957 3.483012 3.930912 3.419297 2.172412 8 N 3.760131 4.243214 3.717346 2.400870 1.352154 9 H 4.516440 4.748508 3.958651 2.549578 2.026451 10 H 4.105543 4.863879 4.542080 3.311010 2.039263 11 H 3.891168 3.377118 2.151859 1.087382 2.172988 12 H 3.466275 2.150662 1.088963 2.153974 3.478523 13 H 2.192496 1.082782 2.160554 3.411639 3.977030 14 Br 2.034184 2.782195 3.819535 4.255026 3.913148 15 H 1.097362 2.140020 3.260978 3.677861 3.285305 6 7 8 9 10 6 C 0.000000 7 H 1.084041 0.000000 8 N 2.441818 2.750065 0.000000 9 H 3.313647 3.727088 1.002713 0.000000 10 H 2.663731 2.558169 1.003644 1.733999 0.000000 11 H 3.392267 4.320112 2.605314 2.318473 3.599863 12 H 3.935421 5.018623 4.554591 4.611186 5.450707 13 H 3.480998 4.349138 5.325451 5.819964 5.928521 14 Br 2.838105 3.084438 5.026391 5.751938 5.177182 15 H 2.126122 2.490004 4.455190 5.284438 4.693728 11 12 13 14 15 11 H 0.000000 12 H 2.444646 0.000000 13 H 4.299461 2.533883 0.000000 14 Br 5.262627 4.648801 2.993304 0.000000 15 H 4.749745 4.190876 2.507935 2.490777 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.255700 0.206122 0.840808 2 6 0 -0.031982 1.587145 0.407384 3 6 0 -1.229371 1.874525 -0.189769 4 6 0 -2.183162 0.851887 -0.382612 5 6 0 -1.988826 -0.513946 0.031265 6 6 0 -0.751712 -0.817121 0.610318 7 1 0 -0.508118 -1.822854 0.933284 8 7 0 -2.995223 -1.396491 -0.160050 9 1 0 -3.760270 -1.118243 -0.745470 10 1 0 -2.829160 -2.371877 0.008315 11 1 0 -3.120151 1.106509 -0.872120 12 1 0 -1.468219 2.877659 -0.539792 13 1 0 0.735924 2.329874 0.583707 14 35 0 1.909838 -0.300945 -0.229057 15 1 0 0.648349 0.175765 1.865068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8079363 0.8377955 0.6943558 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.8289262286 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 0.255700 0.206122 0.840808 2 C 2 1.9255 1.100 -0.031982 1.587145 0.407384 3 C 3 1.9255 1.100 -1.229371 1.874525 -0.189769 4 C 4 1.9255 1.100 -2.183162 0.851887 -0.382612 5 C 5 1.9255 1.100 -1.988826 -0.513946 0.031265 6 C 6 1.9255 1.100 -0.751712 -0.817121 0.610318 7 H 7 1.4430 1.100 -0.508118 -1.822854 0.933284 8 N 8 1.8300 1.100 -2.995223 -1.396491 -0.160050 9 H 9 1.4430 1.100 -3.760270 -1.118243 -0.745470 10 H 10 1.4430 1.100 -2.829160 -2.371877 0.008315 11 H 11 1.4430 1.100 -3.120151 1.106509 -0.872120 12 H 12 1.4430 1.100 -1.468219 2.877659 -0.539792 13 H 13 1.4430 1.100 0.735924 2.329874 0.583707 14 Br 14 2.0945 1.100 1.909838 -0.300945 -0.229057 15 H 15 1.4430 1.100 0.648349 0.175765 1.865068 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.90D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002630 -0.000200 -0.000749 Ang= -0.31 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.001400 0.000045 0.001895 Ang= -0.27 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= 5854827. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1390. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 616 109. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 409. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1393 1263. Error on total polarization charges = 0.00634 SCF Done: E(RB3LYP) = -2859.08574918 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.004627963 0.001038379 0.004494543 2 6 -0.001787561 -0.000804451 -0.003070194 3 6 0.006062088 -0.000089199 0.002294904 4 6 -0.006909025 0.000338496 -0.005447802 5 6 -0.011286490 -0.001524522 0.008963102 6 6 0.012389158 0.000972441 -0.000452904 7 1 0.001768368 -0.000159621 -0.000638010 8 7 -0.009246533 0.003310526 0.000711332 9 1 0.008418329 -0.001222859 -0.001682665 10 1 0.005305720 -0.001834796 -0.004871151 11 1 -0.000367034 -0.000117941 0.000067522 12 1 -0.001533520 0.000409113 -0.003398665 13 1 0.000456248 -0.000114020 0.002127690 14 35 0.000418208 -0.000251194 0.000090915 15 1 0.000940008 0.000049649 0.000811383 ------------------------------------------------------------------- Cartesian Forces: Max 0.012389158 RMS 0.004195053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009398073 RMS 0.002602579 Search for a local minimum. Step number 19 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 9 12 11 13 14 18 17 19 16 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89448. Iteration 1 RMS(Cart)= 0.01809325 RMS(Int)= 0.00031972 Iteration 2 RMS(Cart)= 0.00033488 RMS(Int)= 0.00000831 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78877 -0.00181 -0.00100 0.00000 -0.00100 2.78776 R2 2.74826 0.00595 0.02208 0.00000 0.02208 2.77034 R3 3.84405 -0.00001 0.00254 0.00000 0.00254 3.84659 R4 2.07371 -0.00086 -0.00607 0.00000 -0.00607 2.06765 R5 2.58618 -0.00060 -0.00189 0.00000 -0.00189 2.58428 R6 2.04616 0.00057 -0.00038 0.00000 -0.00038 2.04578 R7 2.66759 -0.00421 -0.01043 0.00000 -0.01043 2.65716 R8 2.05784 -0.00346 -0.01104 0.00000 -0.01104 2.04681 R9 2.72183 -0.00548 -0.01953 0.00000 -0.01953 2.70231 R10 2.05485 -0.00028 -0.00272 0.00000 -0.00272 2.05214 R11 2.64404 -0.00940 -0.02050 0.00000 -0.02050 2.62354 R12 2.55520 0.00655 0.00922 0.00000 0.00922 2.56442 R13 2.04854 0.00058 -0.00063 0.00000 -0.00063 2.04791 R14 1.89485 0.00596 0.01272 0.00000 0.01272 1.90757 R15 1.89661 0.00545 0.01111 0.00000 0.01111 1.90772 A1 2.06786 -0.00039 -0.00454 0.00000 -0.00454 2.06332 A2 1.81041 0.00011 -0.00552 0.00000 -0.00550 1.80490 A3 1.94956 -0.00013 0.00539 0.00000 0.00538 1.95494 A4 1.88026 -0.00036 -0.01412 0.00000 -0.01412 1.86614 A5 1.95662 0.00034 -0.00043 0.00000 -0.00042 1.95620 A6 1.76507 0.00056 0.02159 0.00000 0.02159 1.78666 A7 2.08889 -0.00188 -0.00353 0.00000 -0.00352 2.08537 A8 2.04411 0.00309 0.02056 0.00000 0.02057 2.06468 A9 2.15019 -0.00121 -0.01723 0.00000 -0.01723 2.13296 A10 2.09284 -0.00029 0.00147 0.00000 0.00146 2.09430 A11 2.12421 -0.00128 -0.01364 0.00000 -0.01364 2.11057 A12 2.06602 0.00158 0.01224 0.00000 0.01224 2.07827 A13 2.16102 0.00251 0.00424 0.00000 0.00424 2.16527 A14 2.06471 -0.00151 -0.00285 0.00000 -0.00285 2.06186 A15 2.05745 -0.00100 -0.00139 0.00000 -0.00139 2.05606 A16 2.03051 0.00093 0.00693 0.00000 0.00693 2.03744 A17 2.06901 0.00513 0.01855 0.00000 0.01855 2.08756 A18 2.18366 -0.00606 -0.02554 0.00000 -0.02554 2.15812 A19 2.12423 -0.00088 -0.00455 0.00000 -0.00455 2.11968 A20 2.03744 0.00227 0.01127 0.00000 0.01127 2.04871 A21 2.12118 -0.00139 -0.00680 0.00000 -0.00680 2.11438 A22 2.05937 0.00509 0.03614 0.00000 0.03614 2.09551 A23 2.07994 0.00234 0.01638 0.00000 0.01638 2.09632 A24 2.08732 -0.00707 -0.05339 0.00000 -0.05339 2.03393 D1 0.00536 0.00038 0.01630 0.00000 0.01631 0.02167 D2 -3.13459 0.00017 -0.00527 0.00000 -0.00524 -3.13983 D3 2.08733 -0.00022 -0.00832 0.00000 -0.00832 2.07901 D4 -1.05263 -0.00044 -0.02989 0.00000 -0.02987 -1.08250 D5 -2.30870 0.00041 0.01576 0.00000 0.01575 -2.29294 D6 0.83453 0.00020 -0.00581 0.00000 -0.00579 0.82874 D7 -0.03503 -0.00009 -0.00870 0.00000 -0.00869 -0.04373 D8 3.13413 -0.00016 -0.00536 0.00000 -0.00536 3.12877 D9 -2.08035 0.00030 0.01195 0.00000 0.01196 -2.06839 D10 1.08881 0.00023 0.01528 0.00000 0.01529 1.10411 D11 2.27593 -0.00033 -0.00560 0.00000 -0.00559 2.27033 D12 -0.83809 -0.00040 -0.00227 0.00000 -0.00226 -0.84036 D13 0.00456 -0.00032 -0.01196 0.00000 -0.01196 -0.00740 D14 -3.12045 -0.00041 -0.01846 0.00000 -0.01848 -3.13892 D15 -3.13878 -0.00009 0.01047 0.00000 0.01050 -3.12828 D16 0.01940 -0.00018 0.00396 0.00000 0.00398 0.02339 D17 0.01410 -0.00006 -0.00030 0.00000 -0.00029 0.01380 D18 -3.12710 0.00008 -0.00054 0.00000 -0.00054 -3.12764 D19 3.13965 -0.00001 0.00586 0.00000 0.00586 -3.13767 D20 -0.00155 0.00013 0.00561 0.00000 0.00562 0.00407 D21 -0.04172 0.00026 0.00754 0.00000 0.00753 -0.03419 D22 3.09749 -0.00001 -0.00158 0.00000 -0.00157 3.09592 D23 3.09948 0.00013 0.00778 0.00000 0.00777 3.10725 D24 -0.04449 -0.00015 -0.00134 0.00000 -0.00133 -0.04582 D25 0.05118 -0.00026 -0.00270 0.00000 -0.00270 0.04848 D26 -3.11931 -0.00013 -0.00587 0.00000 -0.00587 -3.12518 D27 -3.08786 0.00001 0.00672 0.00000 0.00673 -3.08112 D28 0.02484 0.00015 0.00355 0.00000 0.00356 0.02841 D29 0.21299 0.00008 0.00953 0.00000 0.00953 0.22252 D30 2.99853 -0.00028 -0.00421 0.00000 -0.00420 2.99433 D31 -2.93121 -0.00021 -0.00017 0.00000 -0.00018 -2.93139 D32 -0.14567 -0.00056 -0.01391 0.00000 -0.01391 -0.15958 Item Value Threshold Converged? Maximum Force 0.009398 0.000450 NO RMS Force 0.002603 0.000300 NO Maximum Displacement 0.081988 0.001800 NO RMS Displacement 0.018151 0.001200 NO Predicted change in Energy=-1.501564D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004255 -0.024581 0.003811 2 6 0 0.006108 -0.025323 1.479030 3 6 0 1.197132 -0.000109 2.150598 4 6 0 2.407393 0.017236 1.434977 5 6 0 2.493773 0.026682 0.007620 6 6 0 1.295139 -0.024494 -0.691012 7 1 0 1.277975 -0.036283 -1.774520 8 7 0 3.710078 0.097264 -0.590010 9 1 0 4.549000 -0.050221 -0.048317 10 1 0 3.791258 -0.023301 -1.589016 11 1 0 3.335562 0.023763 1.998657 12 1 0 1.225843 -0.002546 3.233337 13 1 0 -0.946457 -0.027066 1.993420 14 35 0 -0.922484 -1.774392 -0.468099 15 1 0 -0.682965 0.722259 -0.405000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475220 0.000000 3 C 2.456063 1.367544 0.000000 4 C 2.797330 2.402066 1.406110 0.000000 5 C 2.490049 2.890715 2.504865 1.430000 0.000000 6 C 1.466002 2.524021 2.843404 2.399725 1.388319 7 H 2.187455 3.493330 3.926116 3.402840 2.158275 8 N 3.755076 4.244450 3.719585 2.409142 1.357034 9 H 4.545117 4.792836 4.009084 2.605992 2.057426 10 H 4.108344 4.872399 4.551344 3.325847 2.057963 11 H 3.883215 3.370117 2.143954 1.085945 2.161677 12 H 3.452912 2.136789 1.083123 2.151872 3.466086 13 H 2.205085 1.082580 2.149513 3.400313 3.972590 14 Br 2.035530 2.777199 3.807680 4.233168 3.891142 15 H 1.094152 2.140858 3.253869 3.665090 3.278071 6 7 8 9 10 6 C 0.000000 7 H 1.083708 0.000000 8 N 2.420115 2.708509 0.000000 9 H 3.316826 3.698591 1.009442 0.000000 10 H 2.652739 2.520154 1.009523 1.717163 0.000000 11 H 3.376385 4.298155 2.616651 2.380758 3.616804 12 H 3.925022 5.008242 4.560633 4.670643 5.462314 13 H 3.497274 4.375563 5.326620 5.862531 5.939680 14 Br 2.833670 3.093506 4.997859 5.752054 5.151907 15 H 2.133621 2.509234 4.441135 5.300699 4.687902 11 12 13 14 15 11 H 0.000000 12 H 2.444595 0.000000 13 H 4.282324 2.501376 0.000000 14 Br 5.239199 4.631995 3.018741 0.000000 15 H 4.734345 4.172097 2.526526 2.508908 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.257422 0.218855 0.852764 2 6 0 -0.023218 1.595083 0.401642 3 6 0 -1.220015 1.876127 -0.197416 4 6 0 -2.168006 0.855129 -0.387200 5 6 0 -1.978516 -0.500642 0.026174 6 6 0 -0.759019 -0.810025 0.613149 7 1 0 -0.533708 -1.818698 0.939088 8 7 0 -2.976386 -1.402383 -0.154544 9 1 0 -3.763575 -1.174202 -0.743814 10 1 0 -2.809242 -2.383453 0.014873 11 1 0 -3.102845 1.109096 -0.877968 12 1 0 -1.449525 2.877766 -0.539761 13 1 0 0.727213 2.355523 0.576462 14 35 0 1.899414 -0.307124 -0.229175 15 1 0 0.635011 0.192824 1.879369 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7868916 0.8461840 0.6994688 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.6252112549 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 0.257422 0.218855 0.852764 2 C 2 1.9255 1.100 -0.023218 1.595083 0.401642 3 C 3 1.9255 1.100 -1.220015 1.876127 -0.197416 4 C 4 1.9255 1.100 -2.168006 0.855129 -0.387200 5 C 5 1.9255 1.100 -1.978516 -0.500642 0.026174 6 C 6 1.9255 1.100 -0.759019 -0.810025 0.613149 7 H 7 1.4430 1.100 -0.533708 -1.818698 0.939088 8 N 8 1.8300 1.100 -2.976386 -1.402383 -0.154544 9 H 9 1.4430 1.100 -3.763575 -1.174202 -0.743814 10 H 10 1.4430 1.100 -2.809242 -2.383453 0.014873 11 H 11 1.4430 1.100 -3.102845 1.109096 -0.877968 12 H 12 1.4430 1.100 -1.449525 2.877766 -0.539761 13 H 13 1.4430 1.100 0.727213 2.355523 0.576462 14 Br 14 2.0945 1.100 1.899414 -0.307124 -0.229175 15 H 15 1.4430 1.100 0.635011 0.192824 1.879369 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.76D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000275 -0.000022 -0.000081 Ang= -0.03 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.002355 0.000178 0.000668 Ang= 0.28 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= 5863212. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 408. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 948 894. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 408. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-15 for 808 473. Error on total polarization charges = 0.00632 SCF Done: E(RB3LYP) = -2859.08666609 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000769351 -0.002140484 0.001223866 2 6 -0.000884028 0.001262827 -0.002936227 3 6 0.002024651 -0.000218747 0.000845001 4 6 -0.001397130 0.000317094 -0.000425952 5 6 -0.000002141 -0.000962306 0.001220857 6 6 -0.000957301 0.001001547 0.000851150 7 1 -0.000016288 -0.000210862 -0.000647777 8 7 0.000252773 0.001564793 -0.000537649 9 1 0.000414272 -0.000368392 -0.000366162 10 1 0.000499547 -0.000826062 -0.000164006 11 1 0.000649129 -0.000036050 0.000494619 12 1 0.000111934 -0.000037744 0.000566230 13 1 -0.000726733 -0.000623861 0.000121274 14 35 0.000135998 0.000865955 -0.000041964 15 1 -0.000874036 0.000412292 -0.000203261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002936227 RMS 0.000920991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002228221 RMS 0.000505748 Search for a local minimum. Step number 20 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 9 12 11 13 14 18 17 19 16 20 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00001 0.00213 0.00868 0.01663 0.01933 Eigenvalues --- 0.02022 0.02059 0.02114 0.02239 0.02615 Eigenvalues --- 0.03401 0.05353 0.11277 0.12536 0.13716 Eigenvalues --- 0.15715 0.15965 0.16023 0.16036 0.16168 Eigenvalues --- 0.16478 0.21812 0.22664 0.23177 0.25089 Eigenvalues --- 0.33822 0.34401 0.34993 0.35135 0.35368 Eigenvalues --- 0.35581 0.36740 0.39657 0.43332 0.46091 Eigenvalues --- 0.46310 0.47537 0.52100 0.72338 RFO step: Lambda=-5.44223104D-04 EMin=-7.28062158D-06 Quartic linear search produced a step of -0.00412. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.292 Iteration 1 RMS(Cart)= 0.01904955 RMS(Int)= 0.00229736 Iteration 2 RMS(Cart)= 0.00174540 RMS(Int)= 0.00164576 Iteration 3 RMS(Cart)= 0.00000571 RMS(Int)= 0.00164575 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00164575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78776 -0.00144 -0.00000 0.00121 0.00121 2.78897 R2 2.77034 -0.00040 0.00001 0.00200 0.00201 2.77235 R3 3.84659 -0.00080 0.00000 -0.00075 -0.00075 3.84585 R4 2.06765 0.00091 -0.00000 -0.00056 -0.00057 2.06708 R5 2.58428 0.00223 -0.00000 -0.00106 -0.00106 2.58323 R6 2.04578 0.00070 -0.00000 -0.00041 -0.00041 2.04537 R7 2.65716 -0.00028 -0.00001 0.00066 0.00066 2.65782 R8 2.04681 0.00057 -0.00001 -0.00022 -0.00023 2.04658 R9 2.70231 0.00013 -0.00001 -0.00048 -0.00049 2.70182 R10 2.05214 0.00081 -0.00000 -0.00051 -0.00051 2.05162 R11 2.62354 0.00077 -0.00001 -0.00165 -0.00167 2.62188 R12 2.56442 0.00153 0.00000 0.00787 0.00787 2.57230 R13 2.04791 0.00065 -0.00000 -0.00035 -0.00035 2.04756 R14 1.90757 0.00020 0.00001 0.00198 0.00199 1.90956 R15 1.90772 0.00031 0.00001 0.00184 0.00185 1.90957 A1 2.06332 -0.00008 -0.00000 -0.00130 -0.00133 2.06199 A2 1.80490 0.00032 -0.00000 -0.00114 -0.00115 1.80376 A3 1.95494 -0.00024 0.00000 0.00208 0.00209 1.95703 A4 1.86614 0.00003 -0.00001 -0.00260 -0.00260 1.86353 A5 1.95620 0.00029 -0.00000 -0.00037 -0.00036 1.95584 A6 1.78666 -0.00035 0.00001 0.00370 0.00371 1.79036 A7 2.08537 0.00025 -0.00000 0.00022 0.00020 2.08557 A8 2.06468 -0.00037 0.00001 0.00000 0.00002 2.06470 A9 2.13296 0.00012 -0.00001 -0.00026 -0.00026 2.13270 A10 2.09430 -0.00038 0.00000 0.00033 0.00031 2.09461 A11 2.11057 0.00029 -0.00001 -0.00033 -0.00033 2.11024 A12 2.07827 0.00008 0.00001 0.00002 0.00004 2.07830 A13 2.16527 0.00003 0.00000 -0.00027 -0.00030 2.16497 A14 2.06186 -0.00010 -0.00000 0.00050 0.00051 2.06237 A15 2.05606 0.00007 -0.00000 -0.00023 -0.00021 2.05584 A16 2.03744 -0.00028 0.00000 -0.00004 -0.00009 2.03735 A17 2.08756 0.00080 0.00001 -0.00121 -0.00120 2.08635 A18 2.15812 -0.00052 -0.00001 0.00111 0.00109 2.15922 A19 2.11968 0.00047 -0.00000 0.00042 0.00038 2.12006 A20 2.04871 -0.00024 0.00001 -0.00104 -0.00103 2.04768 A21 2.11438 -0.00022 -0.00000 0.00048 0.00049 2.11486 A22 2.09551 0.00030 0.00002 -0.02356 -0.03071 2.06480 A23 2.09632 0.00010 0.00001 -0.02361 -0.03077 2.06556 A24 2.03393 -0.00065 -0.00003 -0.02557 -0.03414 1.99980 D1 0.02167 -0.00012 0.00001 -0.00642 -0.00641 0.01526 D2 -3.13983 0.00017 -0.00000 -0.00850 -0.00850 3.13485 D3 2.07901 0.00011 -0.00000 -0.01126 -0.01127 2.06774 D4 -1.08250 0.00040 -0.00001 -0.01334 -0.01336 -1.09585 D5 -2.29294 -0.00023 0.00001 -0.00678 -0.00677 -2.29971 D6 0.82874 0.00006 -0.00000 -0.00886 -0.00886 0.81989 D7 -0.04373 0.00024 -0.00000 -0.00914 -0.00914 -0.05286 D8 3.12877 0.00003 -0.00000 -0.00361 -0.00361 3.12516 D9 -2.06839 -0.00014 0.00001 -0.00495 -0.00494 -2.07333 D10 1.10411 -0.00036 0.00001 0.00058 0.00058 1.10469 D11 2.27033 0.00011 -0.00000 -0.00770 -0.00770 2.26263 D12 -0.84036 -0.00010 -0.00000 -0.00218 -0.00218 -0.84254 D13 -0.00740 0.00003 -0.00001 0.00969 0.00968 0.00228 D14 -3.13892 0.00012 -0.00001 0.00691 0.00690 -3.13202 D15 -3.12828 -0.00026 0.00000 0.01185 0.01185 -3.11643 D16 0.02339 -0.00018 0.00000 0.00907 0.00907 0.03246 D17 0.01380 -0.00007 -0.00000 0.00209 0.00209 0.01590 D18 -3.12764 0.00009 -0.00000 -0.00209 -0.00209 -3.12973 D19 -3.13767 -0.00015 0.00000 0.00482 0.00482 -3.13285 D20 0.00407 0.00001 0.00000 0.00063 0.00064 0.00470 D21 -0.03419 0.00019 0.00000 -0.01712 -0.01712 -0.05132 D22 3.09592 0.00014 -0.00000 -0.02938 -0.02937 3.06654 D23 3.10725 0.00004 0.00000 -0.01296 -0.01296 3.09430 D24 -0.04582 -0.00002 -0.00000 -0.02521 -0.02521 -0.07103 D25 0.04848 -0.00027 -0.00000 0.01999 0.01999 0.06847 D26 -3.12518 -0.00005 -0.00000 0.01423 0.01422 -3.11095 D27 -3.08112 -0.00022 0.00000 0.03281 0.03282 -3.04830 D28 0.02841 0.00000 0.00000 0.02705 0.02706 0.05546 D29 0.22252 0.00029 0.00000 0.14986 0.14782 0.37035 D30 2.99433 -0.00059 -0.00000 -0.08082 -0.07878 2.91555 D31 -2.93139 0.00023 -0.00000 0.13670 0.13466 -2.79673 D32 -0.15958 -0.00065 -0.00001 -0.09398 -0.09194 -0.25152 Item Value Threshold Converged? Maximum Force 0.002228 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.106084 0.001800 NO RMS Displacement 0.019451 0.001200 NO Predicted change in Energy=-1.521081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005213 -0.025373 0.002667 2 6 0 0.006850 -0.024008 1.478526 3 6 0 1.197243 -0.002506 2.150202 4 6 0 2.408144 0.020879 1.435151 5 6 0 2.494754 0.042874 0.008208 6 6 0 1.298055 -0.023044 -0.690753 7 1 0 1.281445 -0.039901 -1.774018 8 7 0 3.713168 0.153401 -0.588549 9 1 0 4.532471 -0.105013 -0.056514 10 1 0 3.780390 -0.030771 -1.579850 11 1 0 3.336056 0.026242 1.998742 12 1 0 1.225337 -0.009928 3.232816 13 1 0 -0.945579 -0.019296 1.992687 14 35 0 -0.908633 -1.782753 -0.464528 15 1 0 -0.683304 0.718085 -0.409312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475861 0.000000 3 C 2.456291 1.366984 0.000000 4 C 2.797897 2.402105 1.406459 0.000000 5 C 2.490482 2.890671 2.504743 1.429739 0.000000 6 C 1.467063 2.524477 2.842818 2.398686 1.387437 7 H 2.187598 3.493406 3.925302 3.401751 2.157614 8 N 3.759046 4.247478 3.722224 2.411641 1.361201 9 H 4.528345 4.779556 4.000481 2.598784 2.044101 10 H 4.093451 4.857295 4.537261 3.312998 2.044556 11 H 3.883490 3.369980 2.144363 1.085672 2.161086 12 H 3.452942 2.135988 1.083004 2.152111 3.465878 13 H 2.205499 1.082361 2.148669 3.399989 3.972143 14 Br 2.035135 2.776104 3.800106 4.226450 3.890943 15 H 1.093852 2.142649 3.256811 3.666769 3.275712 6 7 8 9 10 6 C 0.000000 7 H 1.083523 0.000000 8 N 2.423706 2.712191 0.000000 9 H 3.297033 3.677395 1.010493 0.000000 10 H 2.636767 2.506494 1.010502 1.700498 0.000000 11 H 3.374798 4.296454 2.617720 2.381745 3.606522 12 H 3.924265 5.007238 4.562764 4.665390 5.448897 13 H 3.497822 4.375857 5.328840 5.849411 5.924351 14 Br 2.831470 3.090103 5.012497 5.708493 5.128384 15 H 2.134072 2.509423 4.436210 5.292095 4.674987 11 12 13 14 15 11 H 0.000000 12 H 2.445278 0.000000 13 H 4.281882 2.500178 0.000000 14 Br 5.230445 4.622455 3.024740 0.000000 15 H 4.736310 4.175884 2.526285 2.511575 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.257620 0.213995 0.855796 2 6 0 -0.021544 1.593028 0.410260 3 6 0 -1.212271 1.875454 -0.198880 4 6 0 -2.161578 0.856294 -0.394467 5 6 0 -1.979717 -0.498247 0.025413 6 6 0 -0.759508 -0.813247 0.605799 7 1 0 -0.534243 -1.824103 0.924308 8 7 0 -2.994717 -1.391549 -0.131602 9 1 0 -3.711912 -1.186900 -0.813399 10 1 0 -2.790362 -2.374711 -0.018703 11 1 0 -3.092450 1.111552 -0.891464 12 1 0 -1.437339 2.877449 -0.542750 13 1 0 0.724430 2.354188 0.599109 14 35 0 1.898157 -0.307455 -0.229791 15 1 0 0.631370 0.180625 1.883273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7914606 0.8457740 0.6998408 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.7142891202 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 0.257620 0.213995 0.855796 2 C 2 1.9255 1.100 -0.021544 1.593028 0.410260 3 C 3 1.9255 1.100 -1.212271 1.875454 -0.198880 4 C 4 1.9255 1.100 -2.161578 0.856294 -0.394467 5 C 5 1.9255 1.100 -1.979717 -0.498247 0.025413 6 C 6 1.9255 1.100 -0.759508 -0.813247 0.605799 7 H 7 1.4430 1.100 -0.534243 -1.824103 0.924308 8 N 8 1.8300 1.100 -2.994717 -1.391549 -0.131602 9 H 9 1.4430 1.100 -3.711912 -1.186900 -0.813399 10 H 10 1.4430 1.100 -2.790362 -2.374711 -0.018703 11 H 11 1.4430 1.100 -3.092450 1.111552 -0.891464 12 H 12 1.4430 1.100 -1.437339 2.877449 -0.542750 13 H 13 1.4430 1.100 0.724430 2.354188 0.599109 14 Br 14 2.0945 1.100 1.898157 -0.307455 -0.229791 15 H 15 1.4430 1.100 0.631370 0.180625 1.883273 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.77D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000682 0.000189 0.000716 Ang= -0.12 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= 5821347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1356. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 532 55. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1356. Iteration 1 A^-1*A deviation from orthogonality is 6.44D-15 for 565 532. Error on total polarization charges = 0.00628 SCF Done: E(RB3LYP) = -2859.08673847 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.001011370 -0.002500329 0.001566706 2 6 -0.000925569 0.001477984 -0.003755520 3 6 0.002499499 -0.000353738 0.001189165 4 6 -0.001725999 0.000468286 -0.000871989 5 6 -0.002212486 -0.000803644 0.002278015 6 6 -0.000675670 0.001406850 0.001320828 7 1 -0.000002347 -0.000230283 -0.000842176 8 7 0.001505447 0.000386995 -0.001298896 9 1 0.000946438 0.000117836 -0.000038516 10 1 0.000509130 -0.000568417 -0.000724002 11 1 0.000797766 -0.000030872 0.000651681 12 1 0.000127877 -0.000002782 0.000656081 13 1 -0.000904412 -0.000869105 0.000182100 14 35 0.000105905 0.001084853 -0.000046052 15 1 -0.001056951 0.000416365 -0.000267424 ------------------------------------------------------------------- Cartesian Forces: Max 0.003755520 RMS 0.001211803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003545392 RMS 0.000713975 Search for a local minimum. Step number 21 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 8 10 9 12 11 13 15 14 18 17 19 16 20 21 DE= -7.24D-05 DEPred=-1.52D-04 R= 4.76D-01 Trust test= 4.76D-01 RLast= 2.52D-01 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 1 0 1 1 1 1 1 1 ITU= 0 Eigenvalues --- -0.01191 0.00222 0.00325 0.01205 0.01648 Eigenvalues --- 0.01868 0.02019 0.02059 0.02168 0.02237 Eigenvalues --- 0.02891 0.04116 0.10421 0.11758 0.13606 Eigenvalues --- 0.14950 0.15889 0.15982 0.16041 0.16051 Eigenvalues --- 0.16393 0.21467 0.22166 0.23309 0.24947 Eigenvalues --- 0.30682 0.33825 0.34612 0.35015 0.35289 Eigenvalues --- 0.35375 0.35588 0.38965 0.41741 0.43490 Eigenvalues --- 0.46072 0.46203 0.48144 0.49977 Use linear search instead of GDIIS. RFO step: Lambda=-1.19104582D-02 EMin=-1.19063842D-02 I= 1 Eig= -1.19D-02 Dot1= -2.73D-05 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.73D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 2.95D-05. Quartic linear search produced a step of -0.18830. Iteration 1 RMS(Cart)= 0.01658564 RMS(Int)= 0.00030573 Iteration 2 RMS(Cart)= 0.00028067 RMS(Int)= 0.00017528 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00017528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78897 -0.00184 -0.00023 -0.00077 -0.00097 2.78800 R2 2.77235 -0.00054 -0.00038 0.00514 0.00477 2.77711 R3 3.84585 -0.00098 0.00014 -0.02009 -0.01995 3.82590 R4 2.06708 0.00106 0.00011 0.00312 0.00323 2.07031 R5 2.58323 0.00266 0.00020 0.00393 0.00414 2.58737 R6 2.04537 0.00088 0.00008 0.00186 0.00194 2.04731 R7 2.65782 -0.00042 -0.00012 0.00073 0.00059 2.65842 R8 2.04658 0.00066 0.00004 0.00293 0.00298 2.04956 R9 2.70182 -0.00009 0.00009 0.00182 0.00189 2.70371 R10 2.05162 0.00102 0.00010 0.00230 0.00239 2.05402 R11 2.62188 0.00034 0.00031 0.00583 0.00613 2.62800 R12 2.57230 0.00355 -0.00148 0.00323 0.00175 2.57405 R13 2.04756 0.00085 0.00007 0.00169 0.00175 2.04931 R14 1.90956 0.00072 -0.00037 0.00098 0.00061 1.91016 R15 1.90957 0.00085 -0.00035 0.00137 0.00102 1.91059 A1 2.06199 -0.00014 0.00025 -0.00816 -0.00791 2.05408 A2 1.80376 0.00036 0.00022 -0.00588 -0.00577 1.79799 A3 1.95703 -0.00024 -0.00039 0.00908 0.00866 1.96569 A4 1.86353 0.00008 0.00049 -0.00872 -0.00832 1.85521 A5 1.95584 0.00039 0.00007 -0.00368 -0.00361 1.95223 A6 1.79036 -0.00049 -0.00070 0.02029 0.01960 1.80997 A7 2.08557 0.00034 -0.00004 0.00199 0.00179 2.08735 A8 2.06470 -0.00044 -0.00000 -0.00286 -0.00312 2.06157 A9 2.13270 0.00011 0.00005 0.00164 0.00143 2.13413 A10 2.09461 -0.00061 -0.00006 0.00375 0.00369 2.09831 A11 2.11024 0.00042 0.00006 -0.00143 -0.00142 2.10883 A12 2.07830 0.00019 -0.00001 -0.00240 -0.00245 2.07586 A13 2.16497 0.00005 0.00006 -0.00158 -0.00153 2.16344 A14 2.06237 -0.00017 -0.00010 0.00041 0.00031 2.06268 A15 2.05584 0.00012 0.00004 0.00118 0.00122 2.05706 A16 2.03735 -0.00017 0.00002 -0.00616 -0.00629 2.03106 A17 2.08635 0.00094 0.00023 0.00645 0.00655 2.09290 A18 2.15922 -0.00077 -0.00021 0.00032 -0.00001 2.15921 A19 2.12006 0.00056 -0.00007 0.00874 0.00865 2.12871 A20 2.04768 -0.00026 0.00019 -0.00767 -0.00749 2.04018 A21 2.11486 -0.00028 -0.00009 -0.00072 -0.00083 2.11403 A22 2.06480 0.00061 0.00578 0.00981 0.01631 2.08111 A23 2.06556 0.00015 0.00579 0.00915 0.01566 2.08122 A24 1.99980 -0.00064 0.00643 -0.00717 0.00008 1.99988 D1 0.01526 -0.00009 0.00121 -0.01577 -0.01459 0.00067 D2 3.13485 0.00026 0.00160 0.02270 0.02425 -3.12408 D3 2.06774 0.00021 0.00212 -0.03550 -0.03335 2.03439 D4 -1.09585 0.00055 0.00251 0.00297 0.00549 -1.09036 D5 -2.29971 -0.00026 0.00127 -0.01157 -0.01027 -2.30998 D6 0.81989 0.00008 0.00167 0.02690 0.02857 0.84846 D7 -0.05286 0.00029 0.00172 -0.01045 -0.00872 -0.06158 D8 3.12516 -0.00001 0.00068 -0.02156 -0.02083 3.10433 D9 -2.07333 -0.00015 0.00093 0.00836 0.00923 -2.06411 D10 1.10469 -0.00045 -0.00011 -0.00276 -0.00288 1.10181 D11 2.26263 0.00019 0.00145 -0.00902 -0.00757 2.25506 D12 -0.84254 -0.00011 0.00041 -0.02014 -0.01968 -0.86222 D13 0.00228 -0.00001 -0.00182 0.02117 0.01940 0.02168 D14 -3.13202 0.00009 -0.00130 0.03461 0.03339 -3.09863 D15 -3.11643 -0.00036 -0.00223 -0.01880 -0.02107 -3.13749 D16 0.03246 -0.00026 -0.00171 -0.00536 -0.00707 0.02539 D17 0.01590 -0.00011 -0.00039 -0.00150 -0.00183 0.01406 D18 -3.12973 0.00015 0.00039 0.00073 0.00120 -3.12853 D19 -3.13285 -0.00021 -0.00091 -0.01469 -0.01556 3.13477 D20 0.00470 0.00005 -0.00012 -0.01246 -0.01253 -0.00783 D21 -0.05132 0.00033 0.00322 -0.02359 -0.02029 -0.07160 D22 3.06654 0.00030 0.00553 0.00390 0.00950 3.07604 D23 3.09430 0.00008 0.00244 -0.02581 -0.02331 3.07099 D24 -0.07103 0.00004 0.00475 0.00168 0.00648 -0.06455 D25 0.06847 -0.00039 -0.00376 0.02879 0.02502 0.09348 D26 -3.11095 -0.00008 -0.00268 0.04020 0.03750 -3.07345 D27 -3.04830 -0.00038 -0.00618 -0.00005 -0.00612 -3.05442 D28 0.05546 -0.00007 -0.00509 0.01136 0.00637 0.06183 D29 0.37035 -0.00026 -0.02783 0.00105 -0.02666 0.34369 D30 2.91555 -0.00027 0.01483 0.01930 0.03392 2.94947 D31 -2.79673 -0.00029 -0.02536 0.03048 0.00535 -2.79138 D32 -0.25152 -0.00030 0.01731 0.04874 0.06592 -0.18560 Item Value Threshold Converged? Maximum Force 0.003545 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.057440 0.001800 NO RMS Displacement 0.016583 0.001200 NO Predicted change in Energy=-1.304863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003428 -0.016753 0.000848 2 6 0 0.000764 -0.004477 1.476137 3 6 0 1.193212 -0.000297 2.148961 4 6 0 2.407182 0.018687 1.438378 5 6 0 2.497152 0.051296 0.010840 6 6 0 1.295901 -0.024885 -0.685709 7 1 0 1.277993 -0.069904 -1.769076 8 7 0 3.715469 0.145180 -0.591056 9 1 0 4.544314 -0.106172 -0.069916 10 1 0 3.785865 -0.000375 -1.589085 11 1 0 3.334277 0.008957 2.005683 12 1 0 1.219956 -0.031311 3.232766 13 1 0 -0.953177 -0.015162 1.989568 14 35 0 -0.888879 -1.783768 -0.437966 15 1 0 -0.684992 0.727870 -0.424898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475346 0.000000 3 C 2.458985 1.369176 0.000000 4 C 2.806918 2.406826 1.406774 0.000000 5 C 2.501525 2.895196 2.504892 1.430742 0.000000 6 C 1.469586 2.520194 2.836637 2.397621 1.390679 7 H 2.185749 3.488123 3.919573 3.401570 2.160819 8 N 3.769187 4.253789 3.727015 2.417896 1.362127 9 H 4.549171 4.800466 4.020512 2.618755 2.054797 10 H 4.109366 4.870584 4.549158 3.326659 2.055045 11 H 3.893623 3.375339 2.145874 1.086939 2.163786 12 H 3.455745 2.138433 1.084578 2.152170 3.466823 13 H 2.203868 1.083387 2.152350 3.405432 3.978008 14 Br 2.024580 2.760640 3.769359 4.199229 3.877382 15 H 1.095561 2.149541 3.268429 3.679168 3.282325 6 7 8 9 10 6 C 0.000000 7 H 1.084450 0.000000 8 N 2.427384 2.715747 0.000000 9 H 3.307264 3.682026 1.010815 0.000000 10 H 2.648887 2.515283 1.011040 1.701267 0.000000 11 H 3.376346 4.299225 2.628102 2.405319 3.623034 12 H 3.919217 5.002328 4.569502 4.686648 5.462150 13 H 3.495076 4.371330 5.336814 5.871300 5.938475 14 Br 2.815726 3.066679 4.994427 5.698191 5.134081 15 H 2.135088 2.509297 4.441981 5.307286 4.676989 11 12 13 14 15 11 H 0.000000 12 H 2.444935 0.000000 13 H 4.287552 2.503659 0.000000 14 Br 5.198108 4.581764 3.004168 0.000000 15 H 4.751746 4.193292 2.540407 2.519934 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.270008 0.209577 0.871719 2 6 0 -0.003315 1.590074 0.428809 3 6 0 -1.184750 1.876783 -0.200993 4 6 0 -2.143626 0.867123 -0.401383 5 6 0 -1.981486 -0.486492 0.032736 6 6 0 -0.757513 -0.807826 0.609470 7 1 0 -0.528394 -1.824806 0.908280 8 7 0 -2.995396 -1.380216 -0.136478 9 1 0 -3.718581 -1.183838 -0.814849 10 1 0 -2.817457 -2.363744 0.015877 11 1 0 -3.064590 1.128654 -0.916032 12 1 0 -1.389622 2.875811 -0.570155 13 1 0 0.756437 2.342329 0.603786 14 35 0 1.882786 -0.313456 -0.234765 15 1 0 0.636560 0.162615 1.903071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7819029 0.8530912 0.7061353 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 547.8259156273 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 0.270008 0.209577 0.871719 2 C 2 1.9255 1.100 -0.003315 1.590074 0.428809 3 C 3 1.9255 1.100 -1.184750 1.876783 -0.200993 4 C 4 1.9255 1.100 -2.143626 0.867123 -0.401383 5 C 5 1.9255 1.100 -1.981486 -0.486492 0.032736 6 C 6 1.9255 1.100 -0.757513 -0.807826 0.609470 7 H 7 1.4430 1.100 -0.528394 -1.824806 0.908280 8 N 8 1.8300 1.100 -2.995396 -1.380216 -0.136478 9 H 9 1.4430 1.100 -3.718581 -1.183838 -0.814849 10 H 10 1.4430 1.100 -2.817457 -2.363744 0.015877 11 H 11 1.4430 1.100 -3.064590 1.128654 -0.916032 12 H 12 1.4430 1.100 -1.389622 2.875811 -0.570155 13 H 13 1.4430 1.100 0.756437 2.342329 0.603786 14 Br 14 2.0945 1.100 1.882786 -0.313456 -0.234765 15 H 15 1.4430 1.100 0.636560 0.162615 1.903071 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.85D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.000534 -0.000510 0.002849 Ang= -0.34 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= 5821347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1381 1124. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-14 for 569 534. Error on total polarization charges = 0.00628 SCF Done: E(RB3LYP) = -2859.08655485 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.004340365 0.000078594 0.001684904 2 6 -0.000380297 -0.000559396 -0.001754320 3 6 0.000973430 -0.000514159 0.001460211 4 6 -0.000834816 0.001279911 -0.001679124 5 6 -0.002818783 -0.002863190 0.000871700 6 6 0.000939078 0.001953098 0.000294212 7 1 0.000487629 0.000373877 -0.000334217 8 7 0.000726095 0.001203055 -0.000800205 9 1 -0.000219572 0.000279744 0.000717370 10 1 -0.000831377 -0.000743091 0.000084455 11 1 0.000009854 -0.000245152 0.000155570 12 1 -0.000033401 0.000708387 -0.000432634 13 1 -0.000073732 0.000291923 0.000252018 14 35 -0.001414040 -0.000413526 -0.000796709 15 1 -0.000870435 -0.000830076 0.000276770 ------------------------------------------------------------------- Cartesian Forces: Max 0.004340365 RMS 0.001207909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002664211 RMS 0.000673025 Search for a local minimum. Step number 22 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 10 9 12 11 13 15 14 18 17 19 16 20 22 21 ITU= 0 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 1 0 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00295 0.00700 0.01629 0.01798 Eigenvalues --- 0.02011 0.02024 0.02058 0.02229 0.02360 Eigenvalues --- 0.02918 0.04220 0.11441 0.12191 0.13749 Eigenvalues --- 0.15279 0.15889 0.15996 0.16062 0.16106 Eigenvalues --- 0.16334 0.21664 0.23023 0.23499 0.25093 Eigenvalues --- 0.31533 0.34003 0.34776 0.35024 0.35371 Eigenvalues --- 0.35390 0.35748 0.38483 0.42227 0.43740 Eigenvalues --- 0.46094 0.46697 0.49014 0.52314 RFO step: Lambda=-6.14942553D-04 EMin= 2.67274208D-03 Quartic linear search produced a step of -0.90324. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.03458070 RMS(Int)= 0.00127805 Iteration 2 RMS(Cart)= 0.00121043 RMS(Int)= 0.00043595 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00043594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78800 -0.00078 0.00088 -0.00905 -0.00813 2.77987 R2 2.77711 -0.00102 -0.00431 -0.00593 -0.01021 2.76691 R3 3.82590 0.00115 0.01802 -0.00610 0.01191 3.83781 R4 2.07031 -0.00013 -0.00292 0.00521 0.00229 2.07260 R5 2.58737 0.00014 -0.00374 0.00541 0.00168 2.58905 R6 2.04731 0.00018 -0.00175 0.00281 0.00106 2.04837 R7 2.65842 -0.00086 -0.00054 0.00020 -0.00037 2.65805 R8 2.04956 -0.00045 -0.00269 0.00135 -0.00134 2.04822 R9 2.70371 -0.00125 -0.00171 0.00008 -0.00167 2.70204 R10 2.05402 0.00009 -0.00216 0.00332 0.00116 2.05518 R11 2.62800 -0.00266 -0.00553 -0.00174 -0.00729 2.62071 R12 2.57405 -0.00024 -0.00158 0.01684 0.01526 2.58930 R13 2.04931 0.00031 -0.00158 0.00216 0.00058 2.04990 R14 1.91016 0.00012 -0.00055 0.00409 0.00354 1.91370 R15 1.91059 -0.00003 -0.00092 0.00441 0.00349 1.91408 A1 2.05408 0.00066 0.00714 0.00632 0.01320 2.06728 A2 1.79799 0.00050 0.00521 0.01624 0.02113 1.81912 A3 1.96569 -0.00091 -0.00782 -0.01439 -0.02215 1.94354 A4 1.85521 0.00040 0.00752 0.00825 0.01535 1.87056 A5 1.95223 0.00034 0.00326 0.00589 0.00930 1.96153 A6 1.80997 -0.00111 -0.01771 -0.02394 -0.04156 1.76840 A7 2.08735 0.00001 -0.00161 -0.00047 -0.00203 2.08532 A8 2.06157 0.00020 0.00282 -0.00445 -0.00145 2.06012 A9 2.13413 -0.00020 -0.00129 0.00472 0.00360 2.13773 A10 2.09831 -0.00114 -0.00334 -0.00483 -0.00830 2.09001 A11 2.10883 0.00057 0.00128 0.00519 0.00656 2.11539 A12 2.07586 0.00058 0.00221 -0.00046 0.00184 2.07770 A13 2.16344 0.00033 0.00138 0.00285 0.00400 2.16744 A14 2.06268 -0.00029 -0.00028 -0.00143 -0.00163 2.06105 A15 2.05706 -0.00004 -0.00110 -0.00140 -0.00242 2.05464 A16 2.03106 0.00114 0.00569 0.00029 0.00573 2.03679 A17 2.09290 -0.00018 -0.00591 0.00081 -0.00506 2.08784 A18 2.15921 -0.00096 0.00001 -0.00107 -0.00102 2.15819 A19 2.12871 -0.00093 -0.00782 -0.00215 -0.01008 2.11863 A20 2.04018 0.00098 0.00677 0.00206 0.00892 2.04910 A21 2.11403 -0.00005 0.00075 0.00039 0.00123 2.11526 A22 2.08111 -0.00038 -0.01473 -0.00675 -0.02327 2.05784 A23 2.08122 -0.00098 -0.01415 -0.00773 -0.02366 2.05755 A24 1.99988 0.00095 -0.00008 -0.01872 -0.02102 1.97886 D1 0.00067 -0.00000 0.01318 0.01024 0.02332 0.02399 D2 -3.12408 -0.00046 -0.02191 0.02350 0.00158 -3.12250 D3 2.03439 0.00118 0.03012 0.03519 0.06543 2.09982 D4 -1.09036 0.00073 -0.00496 0.04845 0.04369 -1.04666 D5 -2.30998 -0.00021 0.00928 0.01029 0.01957 -2.29041 D6 0.84846 -0.00066 -0.02581 0.02355 -0.00216 0.84629 D7 -0.06158 0.00056 0.00788 0.00909 0.01706 -0.04452 D8 3.10433 0.00050 0.01881 -0.00502 0.01386 3.11819 D9 -2.06411 -0.00072 -0.00833 -0.02085 -0.02923 -2.09334 D10 1.10181 -0.00078 0.00260 -0.03495 -0.03244 1.06937 D11 2.25506 0.00020 0.00684 -0.00001 0.00690 2.26196 D12 -0.86222 0.00014 0.01778 -0.01411 0.00370 -0.85852 D13 0.02168 -0.00025 -0.01752 -0.01093 -0.02836 -0.00669 D14 -3.09863 -0.00054 -0.03016 -0.00508 -0.03519 -3.13382 D15 -3.13749 0.00023 0.01903 -0.02486 -0.00567 3.14002 D16 0.02539 -0.00006 0.00638 -0.01900 -0.01250 0.01289 D17 0.01406 -0.00003 0.00165 -0.00751 -0.00577 0.00830 D18 -3.12853 0.00012 -0.00108 0.00758 0.00655 -3.12198 D19 3.13477 0.00026 0.01406 -0.01319 0.00097 3.13574 D20 -0.00783 0.00040 0.01132 0.00190 0.01329 0.00546 D21 -0.07160 0.00046 0.01833 0.02589 0.04425 -0.02735 D22 3.07604 -0.00010 -0.00858 0.01885 0.01027 3.08631 D23 3.07099 0.00032 0.02105 0.01084 0.03197 3.10296 D24 -0.06455 -0.00024 -0.00585 0.00380 -0.00201 -0.06656 D25 0.09348 -0.00076 -0.02260 -0.02601 -0.04859 0.04489 D26 -3.07345 -0.00068 -0.03387 -0.01130 -0.04517 -3.11862 D27 -3.05442 -0.00017 0.00553 -0.01867 -0.01312 -3.06754 D28 0.06183 -0.00010 -0.00575 -0.00396 -0.00970 0.05213 D29 0.34369 0.00013 0.02408 0.01665 0.04015 0.38384 D30 2.94947 -0.00042 -0.03063 -0.05668 -0.08673 2.86274 D31 -2.79138 -0.00049 -0.00483 0.00907 0.00366 -2.78773 D32 -0.18560 -0.00103 -0.05954 -0.06426 -0.12323 -0.30883 Item Value Threshold Converged? Maximum Force 0.002664 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.158396 0.001800 NO RMS Displacement 0.034600 0.001200 NO Predicted change in Energy=-2.384271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009020 -0.028826 0.008293 2 6 0 0.007775 -0.034104 1.479328 3 6 0 1.199123 0.005968 2.154727 4 6 0 2.407801 0.043443 1.436284 5 6 0 2.494106 0.052823 0.009065 6 6 0 1.296923 -0.011330 -0.688011 7 1 0 1.278505 -0.030204 -1.772448 8 7 0 3.719771 0.156053 -0.594705 9 1 0 4.536084 -0.112927 -0.059153 10 1 0 3.786053 -0.084195 -1.576452 11 1 0 3.338088 0.055988 1.999471 12 1 0 1.231034 -0.003962 3.238083 13 1 0 -0.948952 -0.065341 1.987897 14 35 0 -0.922900 -1.760827 -0.497860 15 1 0 -0.690821 0.716328 -0.389044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471046 0.000000 3 C 2.454534 1.370066 0.000000 4 C 2.792585 2.401664 1.406580 0.000000 5 C 2.486427 2.889822 2.506599 1.429856 0.000000 6 C 1.464186 2.521861 2.844473 2.397849 1.386822 7 H 2.186923 3.491249 3.928144 3.402455 2.158326 8 N 3.763968 4.256370 3.733037 2.420508 1.370200 9 H 4.528347 4.783171 4.006334 2.605834 2.049830 10 H 4.096396 4.859597 4.541148 3.315485 2.049821 11 H 3.880036 3.371891 2.145175 1.087552 2.161951 12 H 3.453329 2.142542 1.083871 2.152559 3.467727 13 H 2.199517 1.083948 2.155724 3.403513 3.972956 14 Br 2.030884 2.785139 3.828937 4.253219 3.901567 15 H 1.096772 2.131197 3.247657 3.658696 3.277574 6 7 8 9 10 6 C 0.000000 7 H 1.084758 0.000000 8 N 2.430414 2.716901 0.000000 9 H 3.301204 3.681582 1.012686 0.000000 10 H 2.643937 2.515776 1.012887 1.692799 0.000000 11 H 3.375418 4.298452 2.624013 2.387815 3.606598 12 H 3.926654 5.010825 4.572710 4.669796 5.451083 13 H 3.493902 4.370697 5.340020 5.854767 5.926652 14 Br 2.832757 3.076656 5.023763 5.719138 5.113579 15 H 2.137755 2.519794 4.450789 5.302549 4.700338 11 12 13 14 15 11 H 0.000000 12 H 2.444878 0.000000 13 H 4.288772 2.513776 0.000000 14 Br 5.262461 4.656530 3.009042 0.000000 15 H 4.730027 4.167540 2.515449 2.490380 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.256320 0.226491 0.832720 2 6 0 -0.030755 1.598944 0.387820 3 6 0 -1.237144 1.879421 -0.197873 4 6 0 -2.182666 0.853125 -0.374428 5 6 0 -1.981374 -0.503171 0.031076 6 6 0 -0.755462 -0.806854 0.603956 7 1 0 -0.517168 -1.817276 0.918542 8 7 0 -2.992093 -1.414629 -0.127484 9 1 0 -3.709109 -1.212679 -0.813514 10 1 0 -2.756593 -2.398066 -0.069782 11 1 0 -3.123924 1.101870 -0.859124 12 1 0 -1.475142 2.879129 -0.542426 13 1 0 0.730197 2.354886 0.544183 14 35 0 1.906835 -0.305863 -0.224110 15 1 0 0.643649 0.211993 1.858720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7913903 0.8415864 0.6944361 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.0354486967 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 0.256320 0.226491 0.832720 2 C 2 1.9255 1.100 -0.030755 1.598944 0.387820 3 C 3 1.9255 1.100 -1.237144 1.879421 -0.197873 4 C 4 1.9255 1.100 -2.182666 0.853125 -0.374428 5 C 5 1.9255 1.100 -1.981374 -0.503171 0.031076 6 C 6 1.9255 1.100 -0.755462 -0.806854 0.603956 7 H 7 1.4430 1.100 -0.517168 -1.817276 0.918542 8 N 8 1.8300 1.100 -2.992093 -1.414629 -0.127484 9 H 9 1.4430 1.100 -3.709109 -1.212679 -0.813514 10 H 10 1.4430 1.100 -2.756593 -2.398066 -0.069782 11 H 11 1.4430 1.100 -3.123924 1.101870 -0.859124 12 H 12 1.4430 1.100 -1.475142 2.879129 -0.542426 13 H 13 1.4430 1.100 0.730197 2.354886 0.544183 14 Br 14 2.0945 1.100 1.906835 -0.305863 -0.224110 15 H 15 1.4430 1.100 0.643649 0.211993 1.858720 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.75D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.001939 -0.000259 -0.002262 Ang= 0.34 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999984 0.002468 0.000240 -0.005117 Ang= 0.65 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= 5829708. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 409. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1088 212. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 409. Iteration 1 A^-1*A deviation from orthogonality is 8.36D-15 for 574 531. Error on total polarization charges = 0.00630 SCF Done: E(RB3LYP) = -2859.08681993 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0066 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.002802577 -0.000620254 -0.000623360 2 6 0.000505304 -0.000327994 0.000592717 3 6 0.000172503 0.000114929 -0.000190459 4 6 0.000299136 -0.000251260 -0.000438376 5 6 0.002343107 -0.000348239 0.000124373 6 6 0.001117268 0.000609008 -0.000631732 7 1 0.000009702 0.000102206 0.000036772 8 7 -0.001488922 -0.000862698 0.000081335 9 1 -0.000831949 0.000509616 0.000131738 10 1 -0.000600666 0.000338423 0.000669607 11 1 -0.000266729 0.000255488 0.000012917 12 1 -0.000273656 0.000121054 -0.000029237 13 1 0.000401855 0.000068114 0.000257282 14 35 0.000353187 -0.000203054 0.000139392 15 1 0.001062438 0.000494661 -0.000132971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002802577 RMS 0.000735142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003007126 RMS 0.000499542 Search for a local minimum. Step number 23 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 10 12 11 13 15 14 18 17 19 16 20 21 22 23 DE= -2.65D-04 DEPred=-2.38D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 8.4090D-02 6.7011D-01 Trust test= 1.11D+00 RLast= 2.23D-01 DXMaxT set to 8.41D-02 ITU= 1 0 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 1 0 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00213 0.00475 0.01042 0.01620 0.01889 Eigenvalues --- 0.02016 0.02022 0.02073 0.02217 0.02394 Eigenvalues --- 0.02770 0.05932 0.11513 0.12438 0.13829 Eigenvalues --- 0.15705 0.15912 0.15998 0.16093 0.16125 Eigenvalues --- 0.16631 0.21830 0.22958 0.23585 0.24733 Eigenvalues --- 0.33727 0.33978 0.34795 0.35030 0.35345 Eigenvalues --- 0.35408 0.35712 0.39185 0.43245 0.44792 Eigenvalues --- 0.46094 0.46734 0.49741 0.52021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 RFO step: Lambda=-1.39137106D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.96894 0.03106 Iteration 1 RMS(Cart)= 0.01816291 RMS(Int)= 0.00036870 Iteration 2 RMS(Cart)= 0.00034069 RMS(Int)= 0.00011992 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77987 0.00080 0.00025 0.00137 0.00165 2.78153 R2 2.76691 0.00077 0.00032 0.00539 0.00575 2.77266 R3 3.83781 -0.00004 -0.00037 -0.01754 -0.01791 3.81991 R4 2.07260 -0.00028 -0.00007 0.00208 0.00201 2.07461 R5 2.58905 -0.00027 -0.00005 -0.00069 -0.00074 2.58831 R6 2.04837 -0.00024 -0.00003 -0.00032 -0.00035 2.04802 R7 2.65805 -0.00025 0.00001 0.00023 0.00021 2.65826 R8 2.04822 -0.00004 0.00004 0.00015 0.00019 2.04841 R9 2.70204 -0.00061 0.00005 -0.00249 -0.00247 2.69956 R10 2.05518 -0.00022 -0.00004 -0.00031 -0.00035 2.05483 R11 2.62071 -0.00011 0.00023 0.00201 0.00224 2.62296 R12 2.58930 -0.00301 -0.00047 -0.00983 -0.01030 2.57900 R13 2.04990 -0.00004 -0.00002 0.00009 0.00007 2.04996 R14 1.91370 -0.00073 -0.00011 -0.00242 -0.00253 1.91117 R15 1.91408 -0.00077 -0.00011 -0.00256 -0.00267 1.91141 A1 2.06728 -0.00072 -0.00041 -0.00476 -0.00531 2.06197 A2 1.81912 0.00021 -0.00066 0.02208 0.02143 1.84055 A3 1.94354 0.00063 0.00069 -0.01096 -0.01071 1.93284 A4 1.87056 0.00003 -0.00048 0.00626 0.00578 1.87634 A5 1.96153 -0.00043 -0.00029 -0.01838 -0.01902 1.94251 A6 1.76840 0.00052 0.00129 0.01442 0.01582 1.78423 A7 2.08532 0.00026 0.00006 0.00158 0.00170 2.08703 A8 2.06012 0.00030 0.00005 0.00276 0.00275 2.06287 A9 2.13773 -0.00056 -0.00011 -0.00440 -0.00456 2.13317 A10 2.09001 0.00019 0.00026 0.00201 0.00227 2.09228 A11 2.11539 -0.00037 -0.00020 -0.00307 -0.00328 2.11211 A12 2.07770 0.00018 -0.00006 0.00108 0.00102 2.07872 A13 2.16744 -0.00018 -0.00012 -0.00108 -0.00124 2.16621 A14 2.06105 -0.00006 0.00005 -0.00038 -0.00032 2.06073 A15 2.05464 0.00024 0.00008 0.00151 0.00160 2.05624 A16 2.03679 0.00049 -0.00018 0.00010 -0.00006 2.03672 A17 2.08784 0.00039 0.00016 0.00469 0.00485 2.09270 A18 2.15819 -0.00089 0.00003 -0.00486 -0.00482 2.15337 A19 2.11863 -0.00004 0.00031 0.00205 0.00244 2.12107 A20 2.04910 0.00004 -0.00028 -0.00083 -0.00115 2.04795 A21 2.11526 0.00001 -0.00004 -0.00130 -0.00138 2.11388 A22 2.05784 -0.00035 0.00072 0.00892 0.00926 2.06710 A23 2.05755 -0.00040 0.00073 0.00756 0.00791 2.06546 A24 1.97886 0.00071 0.00065 0.01491 0.01510 1.99396 D1 0.02399 -0.00002 -0.00072 0.01205 0.01137 0.03535 D2 -3.12250 -0.00017 -0.00005 0.00006 0.00001 -3.12249 D3 2.09982 -0.00025 -0.00203 0.03402 0.03205 2.13187 D4 -1.04666 -0.00040 -0.00136 0.02203 0.02069 -1.02598 D5 -2.29041 0.00070 -0.00061 0.05715 0.05650 -2.23391 D6 0.84629 0.00055 0.00007 0.04516 0.04514 0.89143 D7 -0.04452 0.00011 -0.00053 -0.00528 -0.00587 -0.05040 D8 3.11819 0.00009 -0.00043 -0.00121 -0.00171 3.11648 D9 -2.09334 0.00027 0.00091 -0.03580 -0.03492 -2.12826 D10 1.06937 0.00025 0.00101 -0.03174 -0.03075 1.03862 D11 2.26196 -0.00015 -0.00021 -0.04747 -0.04754 2.21442 D12 -0.85852 -0.00017 -0.00011 -0.04341 -0.04337 -0.90189 D13 -0.00669 -0.00005 0.00088 -0.01156 -0.01071 -0.01740 D14 -3.13382 -0.00014 0.00109 -0.01296 -0.01189 3.13748 D15 3.14002 0.00010 0.00018 0.00096 0.00110 3.14112 D16 0.01289 0.00001 0.00039 -0.00043 -0.00007 0.01282 D17 0.00830 0.00003 0.00018 0.00432 0.00446 0.01275 D18 -3.12198 -0.00013 -0.00020 -0.00084 -0.00104 -3.12302 D19 3.13574 0.00012 -0.00003 0.00564 0.00557 3.14131 D20 0.00546 -0.00004 -0.00041 0.00049 0.00007 0.00553 D21 -0.02735 0.00004 -0.00137 0.00258 0.00122 -0.02614 D22 3.08631 -0.00011 -0.00032 0.00005 -0.00024 3.08607 D23 3.10296 0.00020 -0.00099 0.00770 0.00669 3.10966 D24 -0.06656 0.00005 0.00006 0.00517 0.00524 -0.06132 D25 0.04489 -0.00010 0.00151 -0.00168 -0.00012 0.04476 D26 -3.11862 -0.00008 0.00140 -0.00589 -0.00444 -3.12307 D27 -3.06754 0.00003 0.00041 0.00079 0.00122 -3.06632 D28 0.05213 0.00005 0.00030 -0.00342 -0.00310 0.04903 D29 0.38384 -0.00010 -0.00125 -0.03132 -0.03268 0.35116 D30 2.86274 0.00010 0.00269 0.02253 0.02533 2.88806 D31 -2.78773 -0.00024 -0.00011 -0.03393 -0.03415 -2.82187 D32 -0.30883 -0.00003 0.00383 0.01991 0.02386 -0.28497 Item Value Threshold Converged? Maximum Force 0.003007 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.060522 0.001800 NO RMS Displacement 0.018157 0.001200 NO Predicted change in Energy=-7.061425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006079 -0.044936 0.009450 2 6 0 0.008994 -0.047149 1.481367 3 6 0 1.200219 0.007453 2.155168 4 6 0 2.409881 0.043888 1.438116 5 6 0 2.496357 0.042940 0.012188 6 6 0 1.298392 -0.029204 -0.685123 7 1 0 1.281455 -0.051938 -1.769547 8 7 0 3.713947 0.145592 -0.595654 9 1 0 4.540333 -0.086176 -0.060686 10 1 0 3.779792 -0.078665 -1.579754 11 1 0 3.338824 0.069170 2.002734 12 1 0 1.229349 0.010907 3.238744 13 1 0 -0.944726 -0.077010 1.995244 14 35 0 -0.953517 -1.740338 -0.529886 15 1 0 -0.663768 0.734351 -0.376886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471921 0.000000 3 C 2.456180 1.369674 0.000000 4 C 2.797721 2.403002 1.406689 0.000000 5 C 2.491830 2.890256 2.504715 1.428548 0.000000 6 C 1.467227 2.521220 2.842224 2.397685 1.388009 7 H 2.188942 3.491077 3.926005 3.401709 2.158603 8 N 3.761747 4.251805 3.728932 2.418089 1.364747 9 H 4.534984 4.786698 4.009381 2.608093 2.049345 10 H 4.094828 4.856992 4.539962 3.316506 2.048480 11 H 3.885021 3.372406 2.144919 1.087368 2.161646 12 H 3.453672 2.140330 1.083973 2.153371 3.466555 13 H 2.201916 1.083764 2.152556 3.402704 3.973406 14 Br 2.021409 2.799724 3.860423 4.285900 3.921168 15 H 1.097834 2.125195 3.227093 3.635697 3.258193 6 7 8 9 10 6 C 0.000000 7 H 1.084794 0.000000 8 N 2.423523 2.708147 0.000000 9 H 3.302021 3.679899 1.011346 0.000000 10 H 2.638210 2.505677 1.011474 1.698837 0.000000 11 H 3.376036 4.298551 2.626438 2.392793 3.612552 12 H 3.924680 5.008956 4.570993 4.675284 5.452587 13 H 3.495459 4.373804 5.335311 5.857713 5.924667 14 Br 2.832521 3.063096 5.034509 5.756630 5.125192 15 H 2.127933 2.518264 4.422544 5.277870 4.674731 11 12 13 14 15 11 H 0.000000 12 H 2.445609 0.000000 13 H 4.286050 2.506117 0.000000 14 Br 5.302139 4.694075 3.023743 0.000000 15 H 4.703807 4.144882 2.522745 2.496287 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.259660 0.231592 0.805682 2 6 0 -0.047201 1.603302 0.368876 3 6 0 -1.266700 1.877643 -0.191094 4 6 0 -2.206715 0.845479 -0.363667 5 6 0 -1.987434 -0.511292 0.025995 6 6 0 -0.749863 -0.808838 0.579578 7 1 0 -0.500638 -1.819544 0.884763 8 7 0 -2.984365 -1.431413 -0.122468 9 1 0 -3.733460 -1.229396 -0.771210 10 1 0 -2.746530 -2.412209 -0.054991 11 1 0 -3.158714 1.092667 -0.827310 12 1 0 -1.518642 2.880159 -0.517413 13 1 0 0.705060 2.368861 0.519093 14 35 0 1.920549 -0.300355 -0.216362 15 1 0 0.613798 0.224472 1.844804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8075806 0.8354440 0.6879709 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.4520455066 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 0.259660 0.231592 0.805682 2 C 2 1.9255 1.100 -0.047201 1.603302 0.368876 3 C 3 1.9255 1.100 -1.266700 1.877643 -0.191094 4 C 4 1.9255 1.100 -2.206715 0.845479 -0.363667 5 C 5 1.9255 1.100 -1.987434 -0.511292 0.025995 6 C 6 1.9255 1.100 -0.749863 -0.808838 0.579578 7 H 7 1.4430 1.100 -0.500638 -1.819544 0.884763 8 N 8 1.8300 1.100 -2.984365 -1.431413 -0.122468 9 H 9 1.4430 1.100 -3.733460 -1.229396 -0.771210 10 H 10 1.4430 1.100 -2.746530 -2.412209 -0.054991 11 H 11 1.4430 1.100 -3.158714 1.092667 -0.827310 12 H 12 1.4430 1.100 -1.518642 2.880159 -0.517413 13 H 13 1.4430 1.100 0.705060 2.368861 0.519093 14 Br 14 2.0945 1.100 1.920549 -0.300355 -0.216362 15 H 15 1.4430 1.100 0.613798 0.224472 1.844804 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.76D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.000639 0.000031 -0.002873 Ang= 0.34 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= 5829708. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 403. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 585 126. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 403. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-15 for 1394 1239. Error on total polarization charges = 0.00631 SCF Done: E(RB3LYP) = -2859.08688080 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000215115 0.000552525 -0.000412348 2 6 0.000088821 -0.000189344 0.000441455 3 6 -0.000198344 -0.000017938 -0.000180127 4 6 0.000106666 -0.000012228 0.000125328 5 6 -0.000372986 -0.000093529 -0.000077994 6 6 0.000077024 -0.000023001 0.000107183 7 1 -0.000008940 0.000110896 0.000057176 8 7 0.000272252 0.000133262 -0.000237980 9 1 -0.000087942 0.000014419 0.000097629 10 1 -0.000043806 -0.000116118 0.000036452 11 1 -0.000072546 0.000122089 -0.000001438 12 1 -0.000026031 -0.000006649 -0.000072458 13 1 0.000047245 -0.000122716 -0.000026404 14 35 -0.000068614 -0.000207274 0.000235756 15 1 0.000072088 -0.000144393 -0.000092230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552525 RMS 0.000177122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415185 RMS 0.000107789 Search for a local minimum. Step number 24 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 6 7 8 10 9 12 11 13 14 18 17 19 16 20 21 22 23 24 DE= -6.09D-05 DEPred=-7.06D-05 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.4142D-01 4.1613D-01 Trust test= 8.62D-01 RLast= 1.39D-01 DXMaxT set to 1.41D-01 ITU= 1 1 0 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 1 0 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00108 0.00368 0.00946 0.01640 0.01895 Eigenvalues --- 0.02009 0.02011 0.02074 0.02233 0.02377 Eigenvalues --- 0.02919 0.05453 0.11419 0.12501 0.13965 Eigenvalues --- 0.15621 0.15921 0.15982 0.16046 0.16132 Eigenvalues --- 0.16781 0.21788 0.22813 0.23327 0.24544 Eigenvalues --- 0.33928 0.34000 0.34972 0.35103 0.35334 Eigenvalues --- 0.35447 0.35697 0.39183 0.43137 0.44886 Eigenvalues --- 0.46094 0.46673 0.49433 0.52848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 RFO step: Lambda=-2.15879121D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63671 0.34834 0.01495 Iteration 1 RMS(Cart)= 0.00821557 RMS(Int)= 0.00006793 Iteration 2 RMS(Cart)= 0.00006031 RMS(Int)= 0.00003829 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78153 0.00019 -0.00048 0.00071 0.00022 2.78175 R2 2.77266 -0.00013 -0.00194 0.00043 -0.00152 2.77114 R3 3.81991 0.00012 0.00633 0.00143 0.00776 3.82767 R4 2.07461 -0.00010 -0.00076 -0.00066 -0.00142 2.07318 R5 2.58831 -0.00032 0.00024 -0.00018 0.00006 2.58837 R6 2.04802 -0.00005 0.00011 -0.00019 -0.00008 2.04794 R7 2.65826 -0.00003 -0.00007 -0.00058 -0.00064 2.65761 R8 2.04841 -0.00007 -0.00005 -0.00025 -0.00030 2.04811 R9 2.69956 0.00009 0.00092 -0.00049 0.00044 2.70001 R10 2.05483 -0.00006 0.00011 -0.00018 -0.00007 2.05476 R11 2.62296 -0.00020 -0.00071 -0.00009 -0.00080 2.62216 R12 2.57900 0.00017 0.00352 -0.00274 0.00078 2.57978 R13 2.04996 -0.00006 -0.00003 -0.00010 -0.00014 2.04983 R14 1.91117 -0.00002 0.00087 -0.00075 0.00012 1.91128 R15 1.91141 -0.00001 0.00092 -0.00074 0.00017 1.91158 A1 2.06197 0.00005 0.00173 -0.00089 0.00088 2.06285 A2 1.84055 -0.00042 -0.00810 -0.00315 -0.01125 1.82930 A3 1.93284 0.00012 0.00422 0.00223 0.00655 1.93939 A4 1.87634 0.00023 -0.00233 -0.00013 -0.00246 1.87388 A5 1.94251 -0.00006 0.00677 -0.00091 0.00593 1.94844 A6 1.78423 0.00006 -0.00513 0.00322 -0.00193 1.78230 A7 2.08703 -0.00006 -0.00059 0.00041 -0.00018 2.08684 A8 2.06287 0.00003 -0.00098 0.00105 0.00009 2.06296 A9 2.13317 0.00003 0.00160 -0.00147 0.00015 2.13331 A10 2.09228 0.00005 -0.00070 0.00030 -0.00039 2.09188 A11 2.11211 -0.00005 0.00109 -0.00120 -0.00011 2.11200 A12 2.07872 0.00000 -0.00040 0.00090 0.00050 2.07922 A13 2.16621 -0.00003 0.00039 -0.00053 -0.00013 2.16608 A14 2.06073 -0.00002 0.00014 -0.00013 0.00000 2.06073 A15 2.05624 0.00005 -0.00054 0.00066 0.00012 2.05636 A16 2.03672 0.00002 -0.00006 0.00084 0.00078 2.03750 A17 2.09270 -0.00005 -0.00169 0.00075 -0.00094 2.09176 A18 2.15337 0.00003 0.00177 -0.00165 0.00012 2.15349 A19 2.12107 -0.00003 -0.00074 0.00003 -0.00073 2.12035 A20 2.04795 0.00001 0.00028 0.00026 0.00056 2.04851 A21 2.11388 0.00002 0.00048 -0.00027 0.00022 2.11410 A22 2.06710 -0.00017 -0.00301 -0.00013 -0.00300 2.06410 A23 2.06546 -0.00004 -0.00252 0.00041 -0.00196 2.06350 A24 1.99396 0.00010 -0.00517 0.00263 -0.00236 1.99160 D1 0.03535 0.00008 -0.00448 0.00239 -0.00210 0.03325 D2 -3.12249 0.00008 -0.00003 0.00184 0.00181 -3.12067 D3 2.13187 0.00008 -0.01262 -0.00079 -0.01342 2.11845 D4 -1.02598 0.00008 -0.00817 -0.00134 -0.00950 -1.03548 D5 -2.23391 -0.00000 -0.02082 0.00230 -0.01852 -2.25243 D6 0.89143 0.00000 -0.01637 0.00175 -0.01460 0.87683 D7 -0.05040 -0.00008 0.00188 0.00290 0.00480 -0.04560 D8 3.11648 -0.00009 0.00041 0.00210 0.00253 3.11901 D9 -2.12826 0.00025 0.01312 0.00772 0.02085 -2.10741 D10 1.03862 0.00025 0.01166 0.00692 0.01858 1.05720 D11 2.21442 0.00008 0.01717 0.00443 0.02156 2.23598 D12 -0.90189 0.00008 0.01570 0.00363 0.01929 -0.88259 D13 -0.01740 -0.00001 0.00432 -0.00297 0.00135 -0.01605 D14 3.13748 -0.00001 0.00484 -0.00320 0.00165 3.13913 D15 3.14112 -0.00001 -0.00031 -0.00242 -0.00272 3.13839 D16 0.01282 -0.00002 0.00021 -0.00265 -0.00243 0.01039 D17 0.01275 -0.00006 -0.00153 -0.00167 -0.00319 0.00957 D18 -3.12302 -0.00003 0.00028 -0.00238 -0.00210 -3.12512 D19 3.14131 -0.00006 -0.00204 -0.00145 -0.00348 3.13783 D20 0.00553 -0.00003 -0.00022 -0.00217 -0.00239 0.00314 D21 -0.02614 0.00005 -0.00110 0.00672 0.00562 -0.02052 D22 3.08607 0.00010 -0.00007 0.00442 0.00435 3.09042 D23 3.10966 0.00003 -0.00291 0.00743 0.00453 3.11418 D24 -0.06132 0.00007 -0.00187 0.00513 0.00326 -0.05806 D25 0.04476 0.00002 0.00077 -0.00707 -0.00632 0.03845 D26 -3.12307 0.00002 0.00229 -0.00624 -0.00396 -3.12703 D27 -3.06632 -0.00003 -0.00025 -0.00473 -0.00498 -3.07131 D28 0.04903 -0.00003 0.00127 -0.00390 -0.00263 0.04640 D29 0.35116 -0.00000 0.01127 -0.00830 0.00302 0.35418 D30 2.88806 -0.00015 -0.00790 -0.00235 -0.01029 2.87777 D31 -2.82187 0.00005 0.01235 -0.01071 0.00168 -2.82019 D32 -0.28497 -0.00010 -0.00683 -0.00476 -0.01163 -0.29660 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.030011 0.001800 NO RMS Displacement 0.008231 0.001200 NO Predicted change in Energy=-1.082532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006621 -0.037013 0.008116 2 6 0 0.008897 -0.043647 1.480139 3 6 0 1.200090 0.006615 2.154405 4 6 0 2.409362 0.044460 1.437436 5 6 0 2.495502 0.045549 0.011253 6 6 0 1.297914 -0.019017 -0.686606 7 1 0 1.281043 -0.036056 -1.771062 8 7 0 3.714281 0.144418 -0.595756 9 1 0 4.537466 -0.094794 -0.059018 10 1 0 3.779746 -0.087542 -1.578189 11 1 0 3.338364 0.068210 2.001951 12 1 0 1.228904 0.005238 3.237836 13 1 0 -0.944907 -0.076921 1.993567 14 35 0 -0.937971 -1.750439 -0.515936 15 1 0 -0.673703 0.729825 -0.382659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472040 0.000000 3 C 2.456181 1.369708 0.000000 4 C 2.796920 2.402461 1.406349 0.000000 5 C 2.490252 2.889426 2.504538 1.428782 0.000000 6 C 1.466424 2.521300 2.842810 2.398104 1.387586 7 H 2.188522 3.491235 3.926534 3.402066 2.158291 8 N 3.760894 4.251421 3.728744 2.417990 1.365159 9 H 4.531711 4.783258 4.005946 2.605301 2.047987 10 H 4.093335 4.855368 4.538254 3.315022 2.047760 11 H 3.884194 3.371965 2.144587 1.087330 2.161899 12 H 3.453528 2.140164 1.083815 2.153244 3.466516 13 H 2.202047 1.083724 2.152639 3.402225 3.972528 14 Br 2.025515 2.791777 3.845681 4.271062 3.910529 15 H 1.097081 2.129371 3.235866 3.645238 3.266078 6 7 8 9 10 6 C 0.000000 7 H 1.084721 0.000000 8 N 2.423592 2.708241 0.000000 9 H 3.300653 3.679517 1.011407 0.000000 10 H 2.638012 2.506665 1.011566 1.697667 0.000000 11 H 3.376298 4.298730 2.625872 2.389981 3.610607 12 H 3.925124 5.009340 4.570875 4.671813 5.450642 13 H 3.495272 4.373666 5.334943 5.854044 5.922828 14 Br 2.833043 3.072210 5.023973 5.738497 5.113752 15 H 2.130827 2.516996 4.431988 5.285927 4.683011 11 12 13 14 15 11 H 0.000000 12 H 2.445648 0.000000 13 H 4.285737 2.506074 0.000000 14 Br 5.285289 4.676383 3.016342 0.000000 15 H 4.713892 4.153664 2.524053 2.497862 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.258818 0.229976 0.819703 2 6 0 -0.039791 1.601215 0.375363 3 6 0 -1.254364 1.877700 -0.194258 4 6 0 -2.196918 0.848443 -0.367572 5 6 0 -1.983761 -0.507990 0.027490 6 6 0 -0.752788 -0.807301 0.593626 7 1 0 -0.510233 -1.817122 0.906756 8 7 0 -2.982404 -1.425778 -0.127550 9 1 0 -3.722585 -1.221573 -0.785863 10 1 0 -2.744543 -2.406956 -0.064493 11 1 0 -3.145612 1.097154 -0.837048 12 1 0 -1.499670 2.879376 -0.527610 13 1 0 0.715650 2.363792 0.524501 14 35 0 1.913507 -0.302481 -0.220106 15 1 0 0.623886 0.220366 1.854218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7990631 0.8390774 0.6915165 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.8264025068 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 0.258818 0.229976 0.819703 2 C 2 1.9255 1.100 -0.039791 1.601215 0.375363 3 C 3 1.9255 1.100 -1.254364 1.877700 -0.194258 4 C 4 1.9255 1.100 -2.196918 0.848443 -0.367572 5 C 5 1.9255 1.100 -1.983761 -0.507990 0.027490 6 C 6 1.9255 1.100 -0.752788 -0.807301 0.593626 7 H 7 1.4430 1.100 -0.510233 -1.817122 0.906756 8 N 8 1.8300 1.100 -2.982404 -1.425778 -0.127550 9 H 9 1.4430 1.100 -3.722585 -1.221573 -0.785863 10 H 10 1.4430 1.100 -2.744543 -2.406956 -0.064493 11 H 11 1.4430 1.100 -3.145612 1.097154 -0.837048 12 H 12 1.4430 1.100 -1.499670 2.879376 -0.527610 13 H 13 1.4430 1.100 0.715650 2.363792 0.524501 14 Br 14 2.0945 1.100 1.913507 -0.302481 -0.220106 15 H 15 1.4430 1.100 0.623886 0.220366 1.854218 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.76D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000186 -0.000017 0.001080 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= 5846448. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1392. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 948 892. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1392. Iteration 1 A^-1*A deviation from orthogonality is 8.30D-13 for 569 533. Error on total polarization charges = 0.00630 SCF Done: E(RB3LYP) = -2859.08688850 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000388608 -0.000076815 -0.000256295 2 6 0.000169591 -0.000031251 0.000316686 3 6 -0.000194446 0.000020817 -0.000096756 4 6 0.000119236 0.000012466 0.000052173 5 6 -0.000178143 -0.000148872 0.000010513 6 6 0.000060918 -0.000022136 0.000082326 7 1 -0.000036498 0.000099735 0.000013318 8 7 0.000317872 0.000044551 -0.000192197 9 1 -0.000006351 0.000066857 0.000067734 10 1 -0.000046469 -0.000012516 0.000002183 11 1 -0.000046969 0.000085865 -0.000014830 12 1 0.000000907 -0.000003947 0.000027590 13 1 0.000036817 -0.000012500 -0.000027574 14 35 0.000093664 -0.000022396 0.000083040 15 1 0.000098480 0.000000142 -0.000067912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388608 RMS 0.000123692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294868 RMS 0.000062222 Search for a local minimum. Step number 25 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 6 7 8 10 9 12 11 13 14 18 17 19 16 20 21 22 23 24 25 DE= -7.70D-06 DEPred=-1.08D-05 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 5.71D-02 DXNew= 2.3784D-01 1.7119D-01 Trust test= 7.12D-01 RLast= 5.71D-02 DXMaxT set to 1.71D-01 ITU= 1 1 1 0 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 1 0 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00196 0.00349 0.00798 0.01634 0.01896 Eigenvalues --- 0.02000 0.02005 0.02078 0.02224 0.02364 Eigenvalues --- 0.03004 0.04928 0.11360 0.12499 0.13519 Eigenvalues --- 0.15551 0.15873 0.15981 0.16024 0.16126 Eigenvalues --- 0.16860 0.21731 0.22706 0.23446 0.24775 Eigenvalues --- 0.33493 0.33947 0.34889 0.34964 0.35319 Eigenvalues --- 0.35406 0.35664 0.38917 0.42900 0.43988 Eigenvalues --- 0.46096 0.46693 0.49498 0.51548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 RFO step: Lambda=-3.39375781D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62501 -0.50015 -0.12435 -0.00051 Iteration 1 RMS(Cart)= 0.00302424 RMS(Int)= 0.00001599 Iteration 2 RMS(Cart)= 0.00000705 RMS(Int)= 0.00001483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78175 0.00020 0.00034 0.00022 0.00057 2.78233 R2 2.77114 0.00007 -0.00024 0.00014 -0.00009 2.77105 R3 3.82767 -0.00007 0.00262 -0.00166 0.00096 3.82863 R4 2.07318 -0.00002 -0.00064 0.00026 -0.00037 2.07281 R5 2.58837 -0.00014 -0.00005 -0.00002 -0.00008 2.58830 R6 2.04794 -0.00005 -0.00009 0.00000 -0.00009 2.04785 R7 2.65761 0.00008 -0.00038 0.00035 -0.00003 2.65758 R8 2.04811 0.00003 -0.00016 0.00021 0.00005 2.04816 R9 2.70001 0.00006 -0.00003 0.00020 0.00016 2.70017 R10 2.05476 -0.00004 -0.00009 -0.00000 -0.00009 2.05467 R11 2.62216 0.00004 -0.00022 0.00020 -0.00003 2.62213 R12 2.57978 0.00029 -0.00079 0.00151 0.00072 2.58050 R13 2.04983 -0.00001 -0.00008 0.00008 -0.00000 2.04983 R14 1.91128 0.00002 -0.00024 0.00030 0.00006 1.91134 R15 1.91158 -0.00000 -0.00022 0.00023 0.00001 1.91159 A1 2.06285 -0.00010 -0.00010 -0.00035 -0.00048 2.06237 A2 1.82930 -0.00002 -0.00434 0.00132 -0.00303 1.82627 A3 1.93939 0.00011 0.00275 -0.00028 0.00242 1.94180 A4 1.87388 0.00003 -0.00081 0.00026 -0.00057 1.87331 A5 1.94844 -0.00006 0.00134 -0.00062 0.00068 1.94912 A6 1.78230 0.00006 0.00075 -0.00010 0.00067 1.78298 A7 2.08684 0.00002 0.00010 0.00010 0.00020 2.08704 A8 2.06296 -0.00002 0.00040 -0.00045 -0.00006 2.06290 A9 2.13331 -0.00000 -0.00048 0.00035 -0.00013 2.13319 A10 2.09188 0.00005 0.00003 0.00007 0.00010 2.09198 A11 2.11200 -0.00003 -0.00047 0.00024 -0.00023 2.11177 A12 2.07922 -0.00002 0.00044 -0.00031 0.00013 2.07935 A13 2.16608 -0.00001 -0.00023 0.00010 -0.00014 2.16594 A14 2.06073 -0.00001 -0.00004 0.00001 -0.00003 2.06070 A15 2.05636 0.00002 0.00027 -0.00010 0.00017 2.05653 A16 2.03750 -0.00005 0.00048 -0.00047 0.00001 2.03751 A17 2.09176 -0.00001 0.00002 -0.00012 -0.00010 2.09166 A18 2.15349 0.00006 -0.00053 0.00055 0.00003 2.15352 A19 2.12035 0.00008 -0.00015 0.00060 0.00045 2.12080 A20 2.04851 -0.00007 0.00021 -0.00056 -0.00036 2.04815 A21 2.11410 -0.00001 -0.00004 -0.00007 -0.00011 2.11399 A22 2.06410 -0.00004 -0.00073 0.00064 -0.00014 2.06396 A23 2.06350 -0.00004 -0.00025 0.00025 -0.00005 2.06345 A24 1.99160 0.00007 0.00040 0.00038 0.00072 1.99232 D1 0.03325 0.00000 0.00012 -0.00129 -0.00117 0.03208 D2 -3.12067 -0.00001 0.00114 -0.00117 -0.00003 -3.12071 D3 2.11845 -0.00003 -0.00435 -0.00016 -0.00450 2.11395 D4 -1.03548 -0.00004 -0.00333 -0.00004 -0.00336 -1.03884 D5 -2.25243 0.00007 -0.00451 0.00027 -0.00425 -2.25668 D6 0.87683 0.00006 -0.00349 0.00040 -0.00311 0.87372 D7 -0.04560 0.00001 0.00227 0.00129 0.00356 -0.04204 D8 3.11901 0.00003 0.00138 0.00304 0.00441 3.12342 D9 -2.10741 0.00007 0.00866 -0.00040 0.00825 -2.09916 D10 1.05720 0.00009 0.00776 0.00134 0.00910 1.06630 D11 2.23598 0.00001 0.00754 -0.00013 0.00743 2.24341 D12 -0.88259 0.00003 0.00664 0.00162 0.00828 -0.87432 D13 -0.01605 -0.00000 -0.00051 0.00070 0.00020 -0.01585 D14 3.13913 -0.00000 -0.00047 0.00087 0.00040 3.13953 D15 3.13839 0.00001 -0.00157 0.00058 -0.00099 3.13740 D16 0.01039 0.00001 -0.00153 0.00075 -0.00079 0.00960 D17 0.00957 -0.00001 -0.00144 -0.00008 -0.00153 0.00804 D18 -3.12512 -0.00002 -0.00144 -0.00037 -0.00181 -3.12693 D19 3.13783 -0.00001 -0.00148 -0.00025 -0.00173 3.13610 D20 0.00314 -0.00002 -0.00148 -0.00053 -0.00201 0.00113 D21 -0.02052 0.00002 0.00368 0.00008 0.00376 -0.01676 D22 3.09042 0.00000 0.00270 -0.00115 0.00154 3.09197 D23 3.11418 0.00003 0.00368 0.00036 0.00404 3.11822 D24 -0.05806 0.00001 0.00269 -0.00087 0.00182 -0.05624 D25 0.03845 -0.00002 -0.00399 -0.00069 -0.00467 0.03378 D26 -3.12703 -0.00004 -0.00305 -0.00250 -0.00555 -3.13258 D27 -3.07131 0.00001 -0.00297 0.00060 -0.00236 -3.07367 D28 0.04640 -0.00002 -0.00204 -0.00121 -0.00325 0.04315 D29 0.35418 -0.00001 -0.00217 -0.00073 -0.00292 0.35126 D30 2.87777 -0.00002 -0.00332 0.00154 -0.00177 2.87600 D31 -2.82019 -0.00004 -0.00321 -0.00207 -0.00529 -2.82548 D32 -0.29660 -0.00004 -0.00436 0.00020 -0.00414 -0.30074 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.015413 0.001800 NO RMS Displacement 0.003024 0.001200 NO Predicted change in Energy=-1.658600D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006058 -0.035180 0.007591 2 6 0 0.008697 -0.042834 1.479912 3 6 0 1.199911 0.006347 2.154137 4 6 0 2.409216 0.044322 1.437265 5 6 0 2.495282 0.044813 0.010992 6 6 0 1.297462 -0.015843 -0.686790 7 1 0 1.280378 -0.027900 -1.771309 8 7 0 3.714546 0.142073 -0.596164 9 1 0 4.537565 -0.095493 -0.058386 10 1 0 3.780045 -0.091806 -1.578143 11 1 0 3.338097 0.068927 2.001853 12 1 0 1.228543 0.003815 3.237597 13 1 0 -0.944953 -0.077067 1.993468 14 35 0 -0.932777 -1.753830 -0.511646 15 1 0 -0.676462 0.728543 -0.384900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472343 0.000000 3 C 2.456556 1.369668 0.000000 4 C 2.797402 2.402480 1.406331 0.000000 5 C 2.490512 2.889380 2.504504 1.428867 0.000000 6 C 1.466378 2.521159 2.842688 2.398171 1.387570 7 H 2.188248 3.491108 3.926420 3.402122 2.158211 8 N 3.761491 4.251776 3.729071 2.418320 1.365541 9 H 4.532389 4.783281 4.005691 2.605070 2.048272 10 H 4.093988 4.855632 4.538352 3.315175 2.048080 11 H 3.884636 3.371916 2.144515 1.087283 2.162047 12 H 3.453828 2.140014 1.083841 2.153329 3.466596 13 H 2.202245 1.083678 2.152490 3.402138 3.972440 14 Br 2.026025 2.789298 3.840961 4.266207 3.906387 15 H 1.096884 2.131194 3.238681 3.648267 3.268666 6 7 8 9 10 6 C 0.000000 7 H 1.084721 0.000000 8 N 2.423931 2.708325 0.000000 9 H 3.301439 3.680753 1.011437 0.000000 10 H 2.638844 2.507933 1.011569 1.698091 0.000000 11 H 3.376414 4.298876 2.626168 2.389632 3.610752 12 H 3.925041 5.009274 4.571329 4.671508 5.450748 13 H 3.495133 4.373563 5.335273 5.853925 5.923025 14 Br 2.832886 3.076303 5.019880 5.734123 5.109836 15 H 2.131108 2.514668 4.435034 5.288830 4.685856 11 12 13 14 15 11 H 0.000000 12 H 2.445714 0.000000 13 H 4.285545 2.505690 0.000000 14 Br 5.280197 4.670915 3.014511 0.000000 15 H 4.716817 4.156532 2.525417 2.498788 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.259460 0.229854 0.824071 2 6 0 -0.037289 1.600950 0.377049 3 6 0 -1.250479 1.877814 -0.195232 4 6 0 -2.193888 0.849391 -0.368705 5 6 0 -1.982142 -0.507071 0.027321 6 6 0 -0.753566 -0.806132 0.598735 7 1 0 -0.514200 -1.814930 0.917561 8 7 0 -2.981185 -1.424658 -0.129672 9 1 0 -3.721130 -1.219000 -0.787844 10 1 0 -2.743642 -2.405963 -0.067323 11 1 0 -3.142045 1.098846 -0.838762 12 1 0 -1.493812 2.879284 -0.530728 13 1 0 0.718919 2.362839 0.525485 14 35 0 1.910993 -0.303331 -0.221362 15 1 0 0.626862 0.219271 1.857541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7954508 0.8403980 0.6927237 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.9532088192 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 0.259460 0.229854 0.824071 2 C 2 1.9255 1.100 -0.037289 1.600950 0.377049 3 C 3 1.9255 1.100 -1.250479 1.877814 -0.195232 4 C 4 1.9255 1.100 -2.193888 0.849391 -0.368705 5 C 5 1.9255 1.100 -1.982142 -0.507071 0.027321 6 C 6 1.9255 1.100 -0.753566 -0.806132 0.598735 7 H 7 1.4430 1.100 -0.514200 -1.814930 0.917561 8 N 8 1.8300 1.100 -2.981185 -1.424658 -0.129672 9 H 9 1.4430 1.100 -3.721130 -1.219000 -0.787844 10 H 10 1.4430 1.100 -2.743642 -2.405963 -0.067323 11 H 11 1.4430 1.100 -3.142045 1.098846 -0.838762 12 H 12 1.4430 1.100 -1.493812 2.879284 -0.530728 13 H 13 1.4430 1.100 0.718919 2.362839 0.525485 14 Br 14 2.0945 1.100 1.910993 -0.303331 -0.221362 15 H 15 1.4430 1.100 0.626862 0.219271 1.857541 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.76D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 -0.000032 0.000341 Ang= 0.04 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= 5880000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1094 213. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1398. Iteration 1 A^-1*A deviation from orthogonality is 3.81D-13 for 601 535. Error on total polarization charges = 0.00630 SCF Done: E(RB3LYP) = -2859.08688924 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000246734 -0.000048013 -0.000050857 2 6 0.000115258 -0.000000849 0.000154676 3 6 -0.000149870 0.000012624 -0.000047342 4 6 0.000079864 -0.000001472 0.000000991 5 6 0.000062626 -0.000032692 -0.000060287 6 6 0.000080310 -0.000021493 -0.000006600 7 1 -0.000017961 0.000002928 0.000005344 8 7 -0.000004268 0.000047901 -0.000006680 9 1 -0.000037312 0.000034190 0.000003383 10 1 -0.000013059 -0.000003106 0.000027791 11 1 -0.000017441 0.000050311 -0.000010598 12 1 0.000017824 0.000018028 0.000006912 13 1 0.000006728 -0.000004807 -0.000015856 14 35 0.000070286 -0.000041434 0.000002731 15 1 0.000053749 -0.000012116 -0.000003609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246734 RMS 0.000061412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086070 RMS 0.000027998 Search for a local minimum. Step number 26 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 6 7 8 10 9 12 11 13 14 18 17 19 16 20 21 22 23 24 25 26 DE= -7.38D-07 DEPred=-1.66D-06 R= 4.45D-01 Trust test= 4.45D-01 RLast= 2.37D-02 DXMaxT set to 1.71D-01 ITU= 0 1 1 1 0 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 1 0 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00226 0.00301 0.00687 0.01625 0.01887 Eigenvalues --- 0.01998 0.02009 0.02074 0.02223 0.02346 Eigenvalues --- 0.02905 0.04467 0.11084 0.12526 0.13384 Eigenvalues --- 0.15731 0.15937 0.15999 0.16029 0.16145 Eigenvalues --- 0.17480 0.21651 0.22500 0.23547 0.24833 Eigenvalues --- 0.33331 0.33905 0.34806 0.34969 0.35314 Eigenvalues --- 0.35405 0.35638 0.38960 0.42788 0.44468 Eigenvalues --- 0.46102 0.46722 0.48493 0.51632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 RFO step: Lambda=-1.17436432D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.31081 1.32576 -0.48182 -0.14839 -0.00636 Iteration 1 RMS(Cart)= 0.00062039 RMS(Int)= 0.00001789 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78233 0.00008 -0.00005 0.00026 0.00022 2.78255 R2 2.77105 0.00008 -0.00008 0.00029 0.00021 2.77126 R3 3.82863 -0.00002 0.00158 -0.00191 -0.00033 3.82831 R4 2.07281 -0.00003 -0.00032 0.00028 -0.00005 2.07276 R5 2.58830 -0.00009 -0.00001 -0.00007 -0.00008 2.58822 R6 2.04785 -0.00001 -0.00004 0.00001 -0.00002 2.04783 R7 2.65758 0.00006 -0.00036 0.00041 0.00005 2.65763 R8 2.04816 0.00001 -0.00020 0.00023 0.00002 2.04819 R9 2.70017 0.00001 -0.00022 0.00020 -0.00003 2.70014 R10 2.05467 -0.00002 -0.00003 0.00000 -0.00003 2.05464 R11 2.62213 0.00000 -0.00019 0.00019 0.00000 2.62213 R12 2.58050 -0.00006 -0.00150 0.00161 0.00011 2.58061 R13 2.04983 -0.00001 -0.00007 0.00008 0.00000 2.04983 R14 1.91134 -0.00003 -0.00034 0.00033 -0.00001 1.91133 R15 1.91159 -0.00003 -0.00028 0.00027 -0.00002 1.91157 A1 2.06237 -0.00004 0.00015 -0.00043 -0.00031 2.06207 A2 1.82627 0.00006 -0.00162 0.00154 -0.00010 1.82617 A3 1.94180 0.00003 0.00071 -0.00033 0.00033 1.94213 A4 1.87331 -0.00005 -0.00019 0.00009 -0.00012 1.87319 A5 1.94912 -0.00002 0.00043 -0.00077 -0.00039 1.94873 A6 1.78298 0.00004 0.00049 0.00024 0.00076 1.78374 A7 2.08704 0.00000 -0.00001 0.00010 0.00010 2.08714 A8 2.06290 -0.00002 0.00051 -0.00051 -0.00000 2.06290 A9 2.13319 0.00001 -0.00050 0.00041 -0.00010 2.13309 A10 2.09198 0.00003 -0.00002 0.00013 0.00011 2.09209 A11 2.11177 0.00000 -0.00038 0.00027 -0.00011 2.11167 A12 2.07935 -0.00003 0.00040 -0.00040 -0.00000 2.07935 A13 2.16594 -0.00000 -0.00015 0.00009 -0.00007 2.16586 A14 2.06070 -0.00000 -0.00004 0.00002 -0.00001 2.06069 A15 2.05653 0.00000 0.00019 -0.00011 0.00008 2.05661 A16 2.03751 -0.00002 0.00052 -0.00053 -0.00002 2.03749 A17 2.09166 -0.00001 0.00019 -0.00012 0.00007 2.09173 A18 2.15352 0.00003 -0.00069 0.00061 -0.00008 2.15344 A19 2.12080 0.00002 -0.00046 0.00067 0.00022 2.12102 A20 2.04815 -0.00003 0.00048 -0.00066 -0.00018 2.04797 A21 2.11399 0.00000 0.00001 -0.00005 -0.00004 2.11394 A22 2.06396 -0.00003 -0.00053 -0.00000 -0.00059 2.06336 A23 2.06345 -0.00001 -0.00014 -0.00034 -0.00054 2.06291 A24 1.99232 0.00002 0.00020 -0.00043 -0.00030 1.99202 D1 0.03208 -0.00000 0.00138 -0.00139 -0.00001 0.03207 D2 -3.12071 -0.00000 0.00119 -0.00116 0.00003 -3.12068 D3 2.11395 -0.00005 -0.00006 -0.00037 -0.00042 2.11353 D4 -1.03884 -0.00005 -0.00025 -0.00014 -0.00039 -1.03922 D5 -2.25668 0.00004 0.00001 0.00055 0.00054 -2.25613 D6 0.87372 0.00003 -0.00018 0.00077 0.00058 0.87430 D7 -0.04204 0.00001 -0.00020 0.00082 0.00061 -0.04143 D8 3.12342 0.00001 -0.00160 0.00256 0.00095 3.12437 D9 -2.09916 -0.00000 0.00200 -0.00096 0.00103 -2.09814 D10 1.06630 0.00001 0.00060 0.00078 0.00137 1.06767 D11 2.24341 -0.00001 0.00129 -0.00092 0.00038 2.24379 D12 -0.87432 -0.00000 -0.00011 0.00082 0.00072 -0.87359 D13 -0.01585 -0.00001 -0.00111 0.00095 -0.00016 -0.01601 D14 3.13953 -0.00000 -0.00129 0.00115 -0.00014 3.13939 D15 3.13740 -0.00000 -0.00092 0.00072 -0.00019 3.13721 D16 0.00960 0.00000 -0.00109 0.00092 -0.00017 0.00942 D17 0.00804 0.00000 -0.00032 0.00005 -0.00027 0.00776 D18 -3.12693 -0.00001 -0.00021 -0.00034 -0.00055 -3.12748 D19 3.13610 0.00000 -0.00016 -0.00014 -0.00030 3.13581 D20 0.00113 -0.00001 -0.00004 -0.00053 -0.00057 0.00057 D21 -0.01676 0.00000 0.00145 -0.00060 0.00085 -0.01590 D22 3.09197 -0.00001 0.00174 -0.00169 0.00005 3.09202 D23 3.11822 0.00001 0.00134 -0.00021 0.00113 3.11935 D24 -0.05624 0.00000 0.00162 -0.00130 0.00032 -0.05591 D25 0.03378 -0.00001 -0.00113 0.00013 -0.00099 0.03279 D26 -3.13258 -0.00002 0.00033 -0.00168 -0.00135 -3.13393 D27 -3.07367 0.00000 -0.00144 0.00128 -0.00016 -3.07383 D28 0.04315 -0.00001 0.00002 -0.00054 -0.00051 0.04264 D29 0.35126 0.00001 -0.00087 0.00187 0.00098 0.35224 D30 2.87600 -0.00001 -0.00197 0.00042 -0.00153 2.87448 D31 -2.82548 -0.00000 -0.00055 0.00068 0.00012 -2.82536 D32 -0.30074 -0.00003 -0.00164 -0.00076 -0.00239 -0.30313 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002919 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-2.776456D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005821 -0.035149 0.007500 2 6 0 0.008700 -0.043034 1.479937 3 6 0 1.199907 0.006323 2.154073 4 6 0 2.409262 0.044514 1.437247 5 6 0 2.495302 0.044727 0.010990 6 6 0 1.297422 -0.015383 -0.686739 7 1 0 1.280283 -0.026356 -1.771271 8 7 0 3.714538 0.142168 -0.596323 9 1 0 4.537251 -0.096026 -0.058363 10 1 0 3.779738 -0.093311 -1.577930 11 1 0 3.338077 0.069779 2.001884 12 1 0 1.228489 0.003748 3.237547 13 1 0 -0.944847 -0.077608 1.993632 14 35 0 -0.931906 -1.754235 -0.511625 15 1 0 -0.676431 0.728730 -0.385084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472460 0.000000 3 C 2.456692 1.369625 0.000000 4 C 2.797687 2.402538 1.406356 0.000000 5 C 2.490765 2.889411 2.504462 1.428850 0.000000 6 C 1.466490 2.521122 2.842569 2.398144 1.387572 7 H 2.188232 3.491068 3.926303 3.402088 2.158189 8 N 3.761732 4.251870 3.729143 2.418407 1.365599 9 H 4.532317 4.782985 4.005398 2.604791 2.047969 10 H 4.093827 4.855286 4.537984 3.314889 2.047803 11 H 3.884907 3.371930 2.144519 1.087268 2.162072 12 H 3.453930 2.139923 1.083854 2.153362 3.466579 13 H 2.202338 1.083665 2.152384 3.402136 3.972463 14 Br 2.025853 2.789134 3.840591 4.265795 3.905784 15 H 1.096860 2.131508 3.238802 3.648362 3.268734 6 7 8 9 10 6 C 0.000000 7 H 1.084723 0.000000 8 N 2.423932 2.708228 0.000000 9 H 3.301189 3.680590 1.011432 0.000000 10 H 2.638595 2.507815 1.011559 1.697915 0.000000 11 H 3.376421 4.298890 2.626337 2.389587 3.610641 12 H 3.924939 5.009177 4.571451 4.671283 5.450423 13 H 3.495144 4.373595 5.335358 5.853582 5.922669 14 Br 2.832698 3.076696 5.019259 5.732956 5.108353 15 H 2.130914 2.514040 4.435007 5.288615 4.685731 11 12 13 14 15 11 H 0.000000 12 H 2.445728 0.000000 13 H 4.285467 2.505461 0.000000 14 Br 5.279916 4.670557 3.014558 0.000000 15 H 4.716790 4.156655 2.525969 2.499279 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.259768 0.230076 0.824461 2 6 0 -0.037141 1.601101 0.376942 3 6 0 -1.250307 1.877785 -0.195374 4 6 0 -2.193762 0.849352 -0.368743 5 6 0 -1.981854 -0.507090 0.027201 6 6 0 -0.753533 -0.805843 0.599329 7 1 0 -0.514550 -1.814380 0.919273 8 7 0 -2.980830 -1.424862 -0.129651 9 1 0 -3.720186 -1.219174 -0.788466 10 1 0 -2.742376 -2.406017 -0.068601 11 1 0 -3.142088 1.098894 -0.838379 12 1 0 -1.493594 2.879228 -0.531027 13 1 0 0.719015 2.363087 0.525048 14 35 0 1.910681 -0.303410 -0.221464 15 1 0 0.626722 0.219475 1.858063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7948923 0.8405874 0.6928655 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.9718617477 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 0.259768 0.230076 0.824461 2 C 2 1.9255 1.100 -0.037141 1.601101 0.376942 3 C 3 1.9255 1.100 -1.250307 1.877785 -0.195374 4 C 4 1.9255 1.100 -2.193762 0.849352 -0.368743 5 C 5 1.9255 1.100 -1.981854 -0.507090 0.027201 6 C 6 1.9255 1.100 -0.753533 -0.805843 0.599329 7 H 7 1.4430 1.100 -0.514550 -1.814380 0.919273 8 N 8 1.8300 1.100 -2.980830 -1.424862 -0.129651 9 H 9 1.4430 1.100 -3.720186 -1.219174 -0.788466 10 H 10 1.4430 1.100 -2.742376 -2.406017 -0.068601 11 H 11 1.4430 1.100 -3.142088 1.098894 -0.838379 12 H 12 1.4430 1.100 -1.493594 2.879228 -0.531027 13 H 13 1.4430 1.100 0.719015 2.363087 0.525048 14 Br 14 2.0945 1.100 1.910681 -0.303410 -0.221464 15 H 15 1.4430 1.100 0.626722 0.219475 1.858063 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.77D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000043 -0.000007 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5880000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1396. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 535 56. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1396. Iteration 1 A^-1*A deviation from orthogonality is 5.18D-13 for 601 535. Error on total polarization charges = 0.00630 SCF Done: E(RB3LYP) = -2859.08688928 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0065 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000107422 -0.000013486 0.000011806 2 6 0.000077355 0.000003972 0.000086067 3 6 -0.000122702 0.000006426 -0.000021681 4 6 0.000051457 0.000008433 -0.000008689 5 6 -0.000001273 0.000010076 -0.000044761 6 6 0.000055909 -0.000032036 -0.000007540 7 1 -0.000010993 -0.000018930 0.000002694 8 7 -0.000011889 0.000021444 0.000012259 9 1 -0.000006291 0.000031565 -0.000003599 10 1 0.000007498 0.000007335 -0.000000359 11 1 -0.000005746 0.000037712 -0.000008011 12 1 0.000023238 0.000021315 -0.000001452 13 1 -0.000006108 -0.000006399 -0.000015268 14 35 0.000048139 -0.000042300 -0.000012160 15 1 0.000008829 -0.000035128 0.000010693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122702 RMS 0.000036773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063832 RMS 0.000018581 Search for a local minimum. Step number 27 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 6 7 8 10 9 12 11 13 14 18 17 19 16 20 21 22 23 24 25 26 27 DE= -4.05D-08 DEPred=-2.78D-07 R= 1.46D-01 Trust test= 1.46D-01 RLast= 4.79D-03 DXMaxT set to 1.71D-01 ITU= 0 0 1 1 1 0 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 1 0 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00374 0.00763 0.01627 0.01881 Eigenvalues --- 0.01990 0.01999 0.02070 0.02224 0.02340 Eigenvalues --- 0.02859 0.04809 0.11046 0.12550 0.13320 Eigenvalues --- 0.15883 0.15934 0.16002 0.16019 0.16159 Eigenvalues --- 0.17229 0.21662 0.22409 0.23510 0.24645 Eigenvalues --- 0.33339 0.33881 0.34696 0.34974 0.35311 Eigenvalues --- 0.35412 0.35615 0.39122 0.42891 0.44936 Eigenvalues --- 0.46102 0.46710 0.47382 0.51391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 RFO step: Lambda=-1.28242209D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26190 -0.29657 0.03735 0.00178 -0.00525 RFO-DIIS coefs: 0.00079 Iteration 1 RMS(Cart)= 0.00022917 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78255 0.00003 0.00005 0.00006 0.00011 2.78266 R2 2.77126 0.00005 0.00009 0.00010 0.00019 2.77146 R3 3.82831 -0.00000 -0.00019 -0.00002 -0.00020 3.82810 R4 2.07276 -0.00002 0.00000 -0.00004 -0.00004 2.07273 R5 2.58822 -0.00006 -0.00002 -0.00013 -0.00015 2.58806 R6 2.04783 -0.00000 -0.00001 -0.00000 -0.00001 2.04782 R7 2.65763 0.00005 0.00001 0.00011 0.00012 2.65775 R8 2.04819 -0.00000 0.00001 -0.00001 0.00000 2.04819 R9 2.70014 0.00000 -0.00002 0.00001 -0.00001 2.70012 R10 2.05464 -0.00001 -0.00001 -0.00002 -0.00002 2.05461 R11 2.62213 -0.00002 0.00002 -0.00006 -0.00004 2.62209 R12 2.58061 -0.00001 -0.00005 0.00006 0.00000 2.58061 R13 2.04983 -0.00000 0.00000 -0.00001 -0.00000 2.04982 R14 1.91133 -0.00001 -0.00002 0.00001 -0.00001 1.91132 R15 1.91157 0.00000 -0.00002 0.00002 0.00000 1.91157 A1 2.06207 -0.00000 -0.00010 0.00002 -0.00008 2.06199 A2 1.82617 0.00005 0.00013 0.00030 0.00043 1.82660 A3 1.94213 -0.00001 -0.00001 -0.00010 -0.00011 1.94202 A4 1.87319 -0.00006 -0.00000 -0.00031 -0.00032 1.87287 A5 1.94873 0.00000 -0.00020 0.00004 -0.00016 1.94857 A6 1.78374 0.00001 0.00027 0.00006 0.00033 1.78407 A7 2.08714 -0.00001 0.00003 -0.00004 -0.00001 2.08713 A8 2.06290 -0.00002 0.00002 -0.00012 -0.00011 2.06279 A9 2.13309 0.00002 -0.00004 0.00016 0.00012 2.13321 A10 2.09209 0.00001 0.00004 0.00002 0.00006 2.09215 A11 2.11167 0.00002 -0.00004 0.00015 0.00011 2.11177 A12 2.07935 -0.00003 -0.00000 -0.00017 -0.00017 2.07918 A13 2.16586 0.00001 -0.00002 0.00004 0.00002 2.16588 A14 2.06069 -0.00000 -0.00000 -0.00001 -0.00001 2.06068 A15 2.05661 -0.00001 0.00003 -0.00003 -0.00001 2.05660 A16 2.03749 -0.00001 -0.00001 -0.00006 -0.00007 2.03743 A17 2.09173 -0.00002 0.00005 -0.00009 -0.00004 2.09169 A18 2.15344 0.00003 -0.00004 0.00015 0.00011 2.15354 A19 2.12102 0.00000 0.00006 0.00002 0.00008 2.12109 A20 2.04797 -0.00001 -0.00005 -0.00006 -0.00011 2.04786 A21 2.11394 0.00001 -0.00001 0.00004 0.00003 2.11397 A22 2.06336 -0.00001 -0.00010 -0.00003 -0.00013 2.06323 A23 2.06291 0.00001 -0.00009 0.00009 -0.00000 2.06291 A24 1.99202 -0.00000 -0.00003 -0.00006 -0.00009 1.99193 D1 0.03207 0.00000 0.00007 -0.00001 0.00005 0.03213 D2 -3.12068 0.00000 0.00001 -0.00013 -0.00012 -3.12080 D3 2.11353 -0.00003 0.00010 -0.00018 -0.00008 2.11345 D4 -1.03922 -0.00003 0.00005 -0.00030 -0.00025 -1.03947 D5 -2.25613 0.00001 0.00048 0.00000 0.00048 -2.25566 D6 0.87430 0.00001 0.00042 -0.00012 0.00030 0.87460 D7 -0.04143 0.00000 0.00001 0.00007 0.00008 -0.04135 D8 3.12437 0.00001 0.00009 -0.00000 0.00008 3.12445 D9 -2.09814 -0.00002 -0.00009 -0.00009 -0.00018 -2.09832 D10 1.06767 -0.00002 -0.00002 -0.00016 -0.00018 1.06749 D11 2.24379 -0.00000 -0.00032 -0.00001 -0.00033 2.24347 D12 -0.87359 -0.00000 -0.00024 -0.00008 -0.00032 -0.87391 D13 -0.01601 -0.00001 -0.00007 -0.00007 -0.00014 -0.01615 D14 3.13939 -0.00000 -0.00007 -0.00006 -0.00013 3.13926 D15 3.13721 -0.00001 -0.00001 0.00006 0.00004 3.13725 D16 0.00942 -0.00000 -0.00002 0.00007 0.00005 0.00947 D17 0.00776 0.00001 -0.00000 0.00011 0.00011 0.00787 D18 -3.12748 0.00000 -0.00010 0.00001 -0.00008 -3.12756 D19 3.13581 0.00000 -0.00000 0.00010 0.00010 3.13590 D20 0.00057 -0.00000 -0.00010 0.00000 -0.00009 0.00047 D21 -0.01590 0.00000 0.00008 -0.00005 0.00003 -0.01588 D22 3.09202 -0.00000 -0.00004 0.00005 0.00001 3.09203 D23 3.11935 0.00000 0.00017 0.00004 0.00021 3.11956 D24 -0.05591 0.00000 0.00005 0.00015 0.00020 -0.05571 D25 0.03279 -0.00001 -0.00008 -0.00004 -0.00011 0.03267 D26 -3.13393 -0.00001 -0.00015 0.00004 -0.00012 -3.13405 D27 -3.07383 -0.00000 0.00004 -0.00014 -0.00010 -3.07393 D28 0.04264 -0.00000 -0.00004 -0.00007 -0.00010 0.04254 D29 0.35224 0.00000 0.00019 -0.00010 0.00009 0.35233 D30 2.87448 -0.00000 -0.00019 -0.00014 -0.00032 2.87415 D31 -2.82536 -0.00000 0.00006 0.00001 0.00007 -2.82529 D32 -0.30313 -0.00001 -0.00031 -0.00003 -0.00034 -0.30347 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001210 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-6.362455D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4725 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4665 -DE/DX = 0.0 ! ! R3 R(1,14) 2.0259 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3696 -DE/DX = -0.0001 ! ! R6 R(2,13) 1.0837 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4064 -DE/DX = 0.0001 ! ! R8 R(3,12) 1.0839 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4289 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0873 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3876 -DE/DX = 0.0 ! ! R12 R(5,8) 1.3656 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0847 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0114 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0116 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1476 -DE/DX = 0.0 ! ! A2 A(2,1,14) 104.6318 -DE/DX = 0.0001 ! ! A3 A(2,1,15) 111.2757 -DE/DX = 0.0 ! ! A4 A(6,1,14) 107.3259 -DE/DX = -0.0001 ! ! A5 A(6,1,15) 111.654 -DE/DX = 0.0 ! ! A6 A(14,1,15) 102.2007 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.5844 -DE/DX = 0.0 ! ! A8 A(1,2,13) 118.1953 -DE/DX = 0.0 ! ! A9 A(3,2,13) 122.2171 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.8678 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.9896 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.1379 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.0949 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.0689 -DE/DX = 0.0 ! ! A15 A(5,4,11) 117.8352 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.7397 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.8472 -DE/DX = 0.0 ! ! A18 A(6,5,8) 123.3829 -DE/DX = 0.0 ! ! A19 A(1,6,5) 121.5254 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.3398 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.12 -DE/DX = 0.0 ! ! A22 A(5,8,9) 118.2221 -DE/DX = 0.0 ! ! A23 A(5,8,10) 118.1961 -DE/DX = 0.0 ! ! A24 A(9,8,10) 114.1345 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.8376 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -178.8017 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 121.0962 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -59.5432 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -129.267 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 50.0936 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.3738 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 179.0133 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -120.2143 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 61.1728 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 128.5598 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -50.0531 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.9173 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 179.8738 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) 179.7487 -DE/DX = 0.0 ! ! D16 D(13,2,3,12) 0.5398 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.4448 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) -179.1912 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) 179.6684 -DE/DX = 0.0 ! ! D20 D(12,3,4,11) 0.0324 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.9112 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 177.1596 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 178.7256 -DE/DX = 0.0 ! ! D24 D(11,4,5,8) -3.2036 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 1.8785 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.5609 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -176.1176 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 2.4431 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 20.1821 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) 164.6953 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) -161.8813 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) -17.3681 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005821 -0.035149 0.007500 2 6 0 0.008700 -0.043034 1.479937 3 6 0 1.199907 0.006323 2.154073 4 6 0 2.409262 0.044514 1.437247 5 6 0 2.495302 0.044727 0.010990 6 6 0 1.297422 -0.015383 -0.686739 7 1 0 1.280283 -0.026356 -1.771271 8 7 0 3.714538 0.142168 -0.596323 9 1 0 4.537251 -0.096026 -0.058363 10 1 0 3.779738 -0.093311 -1.577930 11 1 0 3.338077 0.069779 2.001884 12 1 0 1.228489 0.003748 3.237547 13 1 0 -0.944847 -0.077608 1.993632 14 35 0 -0.931906 -1.754235 -0.511625 15 1 0 -0.676431 0.728730 -0.385084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472460 0.000000 3 C 2.456692 1.369625 0.000000 4 C 2.797687 2.402538 1.406356 0.000000 5 C 2.490765 2.889411 2.504462 1.428850 0.000000 6 C 1.466490 2.521122 2.842569 2.398144 1.387572 7 H 2.188232 3.491068 3.926303 3.402088 2.158189 8 N 3.761732 4.251870 3.729143 2.418407 1.365599 9 H 4.532317 4.782985 4.005398 2.604791 2.047969 10 H 4.093827 4.855286 4.537984 3.314889 2.047803 11 H 3.884907 3.371930 2.144519 1.087268 2.162072 12 H 3.453930 2.139923 1.083854 2.153362 3.466579 13 H 2.202338 1.083665 2.152384 3.402136 3.972463 14 Br 2.025853 2.789134 3.840591 4.265795 3.905784 15 H 1.096860 2.131508 3.238802 3.648362 3.268734 6 7 8 9 10 6 C 0.000000 7 H 1.084723 0.000000 8 N 2.423932 2.708228 0.000000 9 H 3.301189 3.680590 1.011432 0.000000 10 H 2.638595 2.507815 1.011559 1.697915 0.000000 11 H 3.376421 4.298890 2.626337 2.389587 3.610641 12 H 3.924939 5.009177 4.571451 4.671283 5.450423 13 H 3.495144 4.373595 5.335358 5.853582 5.922669 14 Br 2.832698 3.076696 5.019259 5.732956 5.108353 15 H 2.130914 2.514040 4.435007 5.288615 4.685731 11 12 13 14 15 11 H 0.000000 12 H 2.445728 0.000000 13 H 4.285467 2.505461 0.000000 14 Br 5.279916 4.670557 3.014558 0.000000 15 H 4.716790 4.156655 2.525969 2.499279 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.259768 0.230076 0.824461 2 6 0 -0.037141 1.601101 0.376942 3 6 0 -1.250307 1.877785 -0.195374 4 6 0 -2.193762 0.849352 -0.368743 5 6 0 -1.981854 -0.507090 0.027201 6 6 0 -0.753533 -0.805843 0.599329 7 1 0 -0.514550 -1.814380 0.919273 8 7 0 -2.980830 -1.424862 -0.129651 9 1 0 -3.720186 -1.219174 -0.788466 10 1 0 -2.742376 -2.406017 -0.068601 11 1 0 -3.142088 1.098894 -0.838379 12 1 0 -1.493594 2.879228 -0.531027 13 1 0 0.719015 2.363087 0.525048 14 35 0 1.910681 -0.303410 -0.221464 15 1 0 0.626722 0.219475 1.858063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7948923 0.8405874 0.6928655 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.94617 -61.90780 -56.42928 -56.42440 -56.42434 Alpha occ. eigenvalues -- -14.37503 -10.30014 -10.29312 -10.28664 -10.27691 Alpha occ. eigenvalues -- -10.26501 -10.25207 -8.61850 -6.57431 -6.55846 Alpha occ. eigenvalues -- -6.55833 -2.68941 -2.68511 -2.68499 -2.67237 Alpha occ. eigenvalues -- -2.67237 -0.96787 -0.90948 -0.83813 -0.79655 Alpha occ. eigenvalues -- -0.76330 -0.67556 -0.66018 -0.57883 -0.55714 Alpha occ. eigenvalues -- -0.54229 -0.50201 -0.48933 -0.48114 -0.45648 Alpha occ. eigenvalues -- -0.42782 -0.40746 -0.39741 -0.35103 -0.31589 Alpha occ. eigenvalues -- -0.31171 -0.25473 Alpha virt. eigenvalues -- -0.17595 -0.04447 -0.03552 0.05574 0.07876 Alpha virt. eigenvalues -- 0.08595 0.10854 0.12640 0.13357 0.15044 Alpha virt. eigenvalues -- 0.15705 0.17912 0.20883 0.24902 0.26454 Alpha virt. eigenvalues -- 0.28672 0.31141 0.37650 0.39092 0.42551 Alpha virt. eigenvalues -- 0.42630 0.44324 0.45107 0.45872 0.47724 Alpha virt. eigenvalues -- 0.49246 0.49416 0.50871 0.52739 0.54659 Alpha virt. eigenvalues -- 0.55142 0.55333 0.56638 0.57163 0.59154 Alpha virt. eigenvalues -- 0.59963 0.66106 0.68978 0.71948 0.73670 Alpha virt. eigenvalues -- 0.76975 0.79620 0.81083 0.82227 0.83005 Alpha virt. eigenvalues -- 0.86028 0.86939 0.87731 0.89931 0.92561 Alpha virt. eigenvalues -- 0.94409 0.97179 1.02202 1.03369 1.06394 Alpha virt. eigenvalues -- 1.10667 1.18009 1.21042 1.23405 1.27224 Alpha virt. eigenvalues -- 1.31243 1.36605 1.41563 1.42218 1.43712 Alpha virt. eigenvalues -- 1.50366 1.56186 1.66973 1.70415 1.71790 Alpha virt. eigenvalues -- 1.79481 1.81563 1.84404 1.86964 1.88795 Alpha virt. eigenvalues -- 1.91877 1.95250 1.99071 2.03320 2.05681 Alpha virt. eigenvalues -- 2.12256 2.15859 2.16451 2.22547 2.23297 Alpha virt. eigenvalues -- 2.34503 2.40671 2.43442 2.46816 2.51937 Alpha virt. eigenvalues -- 2.55155 2.61129 2.61352 2.67017 2.74923 Alpha virt. eigenvalues -- 2.79965 3.02981 3.24930 3.82258 4.01118 Alpha virt. eigenvalues -- 4.07730 4.12144 4.28465 4.33123 4.63471 Alpha virt. eigenvalues -- 8.59233 73.10146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.145142 0.344050 -0.025121 -0.044003 -0.000913 0.351642 2 C 0.344050 4.946906 0.557867 -0.019883 -0.026205 -0.049500 3 C -0.025121 0.557867 4.798979 0.491341 -0.022549 -0.027383 4 C -0.044003 -0.019883 0.491341 4.973191 0.462767 -0.033801 5 C -0.000913 -0.026205 -0.022549 0.462767 4.401000 0.537838 6 C 0.351642 -0.049500 -0.027383 -0.033801 0.537838 5.094036 7 H -0.039041 0.003576 0.000052 0.005099 -0.026359 0.359339 8 N 0.004984 -0.000059 0.005056 -0.066791 0.359108 -0.080072 9 H -0.000135 0.000019 -0.000019 -0.006559 -0.019631 0.004765 10 H 0.000024 0.000010 -0.000126 0.004586 -0.020516 -0.005999 11 H 0.000055 0.004684 -0.032773 0.354678 -0.036105 0.005580 12 H 0.004740 -0.038124 0.372350 -0.034435 0.003533 -0.000075 13 H -0.040108 0.365132 -0.026521 0.004074 0.000294 0.003499 14 Br 0.224322 -0.032862 0.002337 -0.001527 0.002044 -0.045399 15 H 0.349592 -0.027788 0.001435 0.000262 0.000195 -0.027242 7 8 9 10 11 12 1 C -0.039041 0.004984 -0.000135 0.000024 0.000055 0.004740 2 C 0.003576 -0.000059 0.000019 0.000010 0.004684 -0.038124 3 C 0.000052 0.005056 -0.000019 -0.000126 -0.032773 0.372350 4 C 0.005099 -0.066791 -0.006559 0.004586 0.354678 -0.034435 5 C -0.026359 0.359108 -0.019631 -0.020516 -0.036105 0.003533 6 C 0.359339 -0.080072 0.004765 -0.005999 0.005580 -0.000075 7 H 0.469386 -0.005822 -0.000044 0.003574 -0.000110 0.000007 8 N -0.005822 6.956215 0.317179 0.319409 -0.006065 -0.000058 9 H -0.000044 0.317179 0.343712 -0.022081 0.004144 -0.000007 10 H 0.003574 0.319409 -0.022081 0.342514 -0.000067 0.000002 11 H -0.000110 -0.006065 0.004144 -0.000067 0.471172 -0.004853 12 H 0.000007 -0.000058 -0.000007 0.000002 -0.004853 0.478785 13 H -0.000077 0.000002 -0.000000 -0.000000 -0.000109 -0.004051 14 Br -0.000293 -0.000047 0.000006 0.000002 -0.000004 -0.000181 15 H -0.002237 -0.000067 0.000001 -0.000008 0.000010 -0.000124 13 14 15 1 C -0.040108 0.224322 0.349592 2 C 0.365132 -0.032862 -0.027788 3 C -0.026521 0.002337 0.001435 4 C 0.004074 -0.001527 0.000262 5 C 0.000294 0.002044 0.000195 6 C 0.003499 -0.045399 -0.027242 7 H -0.000077 -0.000293 -0.002237 8 N 0.000002 -0.000047 -0.000067 9 H -0.000000 0.000006 0.000001 10 H -0.000000 0.000002 -0.000008 11 H -0.000109 -0.000004 0.000010 12 H -0.004051 -0.000181 -0.000124 13 H 0.457139 -0.000561 -0.001971 14 Br -0.000561 34.886412 -0.030579 15 H -0.001971 -0.030579 0.438961 Mulliken charges: 1 1 C -0.275230 2 C -0.027823 3 C -0.094925 4 C -0.089000 5 C 0.385499 6 C -0.087229 7 H 0.232949 8 N -0.802972 9 H 0.378650 10 H 0.378676 11 H 0.239761 12 H 0.222491 13 H 0.243259 14 Br -0.003669 15 H 0.299561 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024331 2 C 0.215436 3 C 0.127566 4 C 0.150762 5 C 0.385499 6 C 0.145721 8 N -0.045645 14 Br -0.003669 Electronic spatial extent (au): = 1509.7750 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.7856 Y= 1.0647 Z= 0.4537 Tot= 6.8836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6839 YY= -39.6732 ZZ= -53.5055 XY= 2.8663 XZ= 7.8252 YZ= 0.0642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9370 YY= 2.9477 ZZ= -10.8847 XY= 2.8663 XZ= 7.8252 YZ= 0.0642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0924 YYY= -8.5172 ZZZ= -2.2240 XYY= -8.2277 XXY= -13.8473 XXZ= -32.6626 XZZ= 17.0119 YZZ= -4.0971 YYZ= -3.9422 XYZ= 1.0639 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -914.1594 YYYY= -333.9537 ZZZZ= -114.7989 XXXY= 19.3272 XXXZ= 76.8451 YYYX= 25.1143 YYYZ= -5.2528 ZZZX= 0.8414 ZZZY= 3.8995 XXYY= -200.5344 XXZZ= -200.5419 YYZZ= -94.1644 XXYZ= 17.2746 YYXZ= 13.7513 ZZXY= -2.4284 N-N= 5.459718617477D+02 E-N=-7.875880543676D+03 KE= 2.840487837511D+03 B after Tr= 0.043656 -0.060362 0.034982 Rot= 0.999890 0.014688 -0.001143 -0.001478 Ang= 1.70 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 N,5,B7,4,A6,3,D5,0 H,8,B8,5,A7,4,D6,0 H,8,B9,5,A8,4,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,2,A10,1,D9,0 H,2,B12,3,A11,4,D10,0 Br,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.47246011 B2=1.36962474 B3=1.40635632 B4=1.42885004 B5=1.38757209 B6=1.08472283 B7=1.36559894 B8=1.01143157 B9=1.01155929 B10=1.08726751 B11=1.08385378 B12=1.08366498 B13=2.02585291 B14=1.09686 A1=119.58437765 A2=119.86779653 A3=124.09488153 A4=116.73974045 A5=121.11996071 A6=119.84723157 A7=118.22206786 A8=118.19610751 A9=118.06891732 A10=120.98962412 A11=122.21708496 A12=104.63183478 A13=111.27570661 D1=-0.91729234 D2=0.44484772 D3=-0.91124297 D4=-179.56086192 D5=177.15955668 D6=20.18205295 D7=164.69530463 D8=-179.1911827 D9=179.8737819 D10=179.74874827 D11=121.0961866 D12=-129.26701001 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C6H7Br1N1(1+)\BESSELMAN\14-J an-2021\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Co nnectivity\\C6H7NBr(+1) meta-brominated arenium cation\\1,1\C,0.005821 3918,-0.0351493267,0.007500376\C,0.0086997969,-0.0430341888,1.47993656 18\C,1.1999072523,0.0063231141,2.154073482\C,2.4092622737,0.0445142044 ,1.4372471693\C,2.4953024057,0.0447272925,0.0109900077\C,1.2974221835, -0.0153825638,-0.6867392245\H,1.2802834692,-0.0263555542,-1.7712711357 \N,3.7145383771,0.1421675197,-0.5963233393\H,4.537250989,-0.0960263466 ,-0.0583628715\H,3.779738236,-0.0933113372,-1.5779296114\H,3.338077426 9,0.0697787277,2.0018840088\H,1.2284892278,0.0037480537,3.2375472763\H ,-0.9448468221,-0.0776082181,1.9936322518\Br,-0.9319062041,-1.75423504 6,-0.5116251041\H,-0.6764305207,0.728729925,-0.385084238\\Version=ES64 L-G16RevC.01\State=1-A\HF=-2859.0868893\RMSD=3.225e-09\RMSF=3.677e-05\ Dipole=2.1781415,1.3493939,0.8770984\Quadrupole=8.6132049,-9.9119085,1 .2987036,0.6935333,-0.0978117,1.8429824\PG=C01 [X(C6H7Br1N1)]\\@ The archive entry for this job was punched. NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 2 hours 0 minutes 19.1 seconds. Elapsed time: 0 days 0 hours 10 minutes 15.9 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 05:11:59 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-13362/556779/Gau-14273.chk" ------------------------------------------ C6H7NBr(+1) meta-brominated arenium cation ------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0058213918,-0.0351493267,0.007500376 C,0,0.0086997969,-0.0430341888,1.4799365618 C,0,1.1999072523,0.0063231141,2.154073482 C,0,2.4092622737,0.0445142044,1.4372471693 C,0,2.4953024057,0.0447272925,0.0109900077 C,0,1.2974221835,-0.0153825638,-0.6867392245 H,0,1.2802834692,-0.0263555542,-1.7712711357 N,0,3.7145383771,0.1421675197,-0.5963233393 H,0,4.537250989,-0.0960263466,-0.0583628715 H,0,3.779738236,-0.0933113372,-1.5779296114 H,0,3.3380774269,0.0697787277,2.0018840088 H,0,1.2284892278,0.0037480537,3.2375472763 H,0,-0.9448468221,-0.0776082181,1.9936322518 Br,0,-0.9319062041,-1.754235046,-0.5116251041 H,0,-0.6764305207,0.728729925,-0.385084238 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4725 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4665 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.0259 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0969 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3696 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0837 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4064 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0839 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4289 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0873 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3876 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.3656 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0847 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0114 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0116 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1476 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 104.6318 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.2757 calculate D2E/DX2 analytically ! ! A4 A(6,1,14) 107.3259 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 111.654 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 102.2007 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.5844 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 118.1953 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 122.2171 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.8678 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 120.9896 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.1379 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 124.0949 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 118.0689 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 117.8352 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 116.7397 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.8472 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 123.3829 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 121.5254 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 117.3398 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.12 calculate D2E/DX2 analytically ! ! A22 A(5,8,9) 118.2221 calculate D2E/DX2 analytically ! ! A23 A(5,8,10) 118.1961 calculate D2E/DX2 analytically ! ! A24 A(9,8,10) 114.1345 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.8376 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -178.8017 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 121.0962 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) -59.5432 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -129.267 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,13) 50.0936 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -2.3738 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 179.0133 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,5) -120.2143 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,7) 61.1728 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,5) 128.5598 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,7) -50.0531 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.9173 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,12) 179.8738 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,4) 179.7487 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,12) 0.5398 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.4448 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,11) -179.1912 calculate D2E/DX2 analytically ! ! D19 D(12,3,4,5) 179.6684 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,11) 0.0324 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.9112 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 177.1596 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 178.7256 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,8) -3.2036 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 1.8785 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) -179.5609 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) -176.1176 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 2.4431 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) 20.1821 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,10) 164.6953 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) -161.8813 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,10) -17.3681 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 0.005821 -0.035149 0.007500 2 6 0 0.008700 -0.043034 1.479937 3 6 0 1.199907 0.006323 2.154073 4 6 0 2.409262 0.044514 1.437247 5 6 0 2.495302 0.044727 0.010990 6 6 0 1.297422 -0.015383 -0.686739 7 1 0 1.280283 -0.026356 -1.771271 8 7 0 3.714538 0.142168 -0.596323 9 1 0 4.537251 -0.096026 -0.058363 10 1 0 3.779738 -0.093311 -1.577930 11 1 0 3.338077 0.069779 2.001884 12 1 0 1.228489 0.003748 3.237547 13 1 0 -0.944847 -0.077608 1.993632 14 35 0 -0.931906 -1.754235 -0.511625 15 1 0 -0.676431 0.728730 -0.385084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472460 0.000000 3 C 2.456692 1.369625 0.000000 4 C 2.797687 2.402538 1.406356 0.000000 5 C 2.490765 2.889411 2.504462 1.428850 0.000000 6 C 1.466490 2.521122 2.842569 2.398144 1.387572 7 H 2.188232 3.491068 3.926303 3.402088 2.158189 8 N 3.761732 4.251870 3.729143 2.418407 1.365599 9 H 4.532317 4.782985 4.005398 2.604791 2.047969 10 H 4.093827 4.855286 4.537984 3.314889 2.047803 11 H 3.884907 3.371930 2.144519 1.087268 2.162072 12 H 3.453930 2.139923 1.083854 2.153362 3.466579 13 H 2.202338 1.083665 2.152384 3.402136 3.972463 14 Br 2.025853 2.789134 3.840591 4.265795 3.905784 15 H 1.096860 2.131508 3.238802 3.648362 3.268734 6 7 8 9 10 6 C 0.000000 7 H 1.084723 0.000000 8 N 2.423932 2.708228 0.000000 9 H 3.301189 3.680590 1.011432 0.000000 10 H 2.638595 2.507815 1.011559 1.697915 0.000000 11 H 3.376421 4.298890 2.626337 2.389587 3.610641 12 H 3.924939 5.009177 4.571451 4.671283 5.450423 13 H 3.495144 4.373595 5.335358 5.853582 5.922669 14 Br 2.832698 3.076696 5.019259 5.732956 5.108353 15 H 2.130914 2.514040 4.435007 5.288615 4.685731 11 12 13 14 15 11 H 0.000000 12 H 2.445728 0.000000 13 H 4.285467 2.505461 0.000000 14 Br 5.279916 4.670557 3.014558 0.000000 15 H 4.716790 4.156655 2.525969 2.499279 0.000000 Stoichiometry C6H7BrN(1+) Framework group C1[X(C6H7BrN)] 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 0.259768 0.230076 0.824461 2 6 0 -0.037141 1.601101 0.376942 3 6 0 -1.250307 1.877785 -0.195374 4 6 0 -2.193762 0.849352 -0.368743 5 6 0 -1.981854 -0.507090 0.027201 6 6 0 -0.753533 -0.805843 0.599329 7 1 0 -0.514550 -1.814380 0.919273 8 7 0 -2.980830 -1.424862 -0.129651 9 1 0 -3.720186 -1.219174 -0.788466 10 1 0 -2.742376 -2.406017 -0.068601 11 1 0 -3.142088 1.098894 -0.838379 12 1 0 -1.493594 2.879228 -0.531027 13 1 0 0.719015 2.363087 0.525048 14 35 0 1.910681 -0.303410 -0.221464 15 1 0 0.626722 0.219475 1.858063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7948923 0.8405874 0.6928655 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.9718617477 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 0.259768 0.230076 0.824461 2 C 2 1.9255 1.100 -0.037141 1.601101 0.376942 3 C 3 1.9255 1.100 -1.250307 1.877785 -0.195374 4 C 4 1.9255 1.100 -2.193762 0.849352 -0.368743 5 C 5 1.9255 1.100 -1.981854 -0.507090 0.027201 6 C 6 1.9255 1.100 -0.753533 -0.805843 0.599329 7 H 7 1.4430 1.100 -0.514550 -1.814380 0.919273 8 N 8 1.8300 1.100 -2.980830 -1.424862 -0.129651 9 H 9 1.4430 1.100 -3.720186 -1.219174 -0.788466 10 H 10 1.4430 1.100 -2.742376 -2.406017 -0.068601 11 H 11 1.4430 1.100 -3.142088 1.098894 -0.838379 12 H 12 1.4430 1.100 -1.493594 2.879228 -0.531027 13 H 13 1.4430 1.100 0.719015 2.363087 0.525048 14 Br 14 2.0945 1.100 1.910681 -0.303410 -0.221464 15 H 15 1.4430 1.100 0.626722 0.219475 1.858063 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 5.77D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-13362/556779/Gau-14273.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= 5880000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1396. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 535 56. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1396. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-13 for 571 535. Error on total polarization charges = 0.00630 SCF Done: E(RB3LYP) = -2859.08688928 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 149 NOA= 42 NOB= 42 NVA= 107 NVB= 107 **** Warning!!: The largest alpha MO coefficient is 0.19701576D+02 **** Warning!!: The smallest alpha delta epsilon is 0.78780744D-01 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=74138415. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 9.36D-15 2.08D-09 XBig12= 2.39D+02 1.19D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.36D-15 2.08D-09 XBig12= 2.51D+01 8.66D-01. 45 vectors produced by pass 2 Test12= 9.36D-15 2.08D-09 XBig12= 4.22D-01 9.08D-02. 45 vectors produced by pass 3 Test12= 9.36D-15 2.08D-09 XBig12= 2.08D-03 6.60D-03. 45 vectors produced by pass 4 Test12= 9.36D-15 2.08D-09 XBig12= 4.38D-06 2.70D-04. 29 vectors produced by pass 5 Test12= 9.36D-15 2.08D-09 XBig12= 3.94D-09 7.42D-06. 4 vectors produced by pass 6 Test12= 9.36D-15 2.08D-09 XBig12= 3.52D-12 2.25D-07. 2 vectors produced by pass 7 Test12= 9.36D-15 2.08D-09 XBig12= 3.55D-15 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 260 with 48 vectors. Isotropic polarizability for W= 0.000000 119.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.94617 -61.90780 -56.42928 -56.42440 -56.42434 Alpha occ. eigenvalues -- -14.37503 -10.30014 -10.29312 -10.28664 -10.27691 Alpha occ. eigenvalues -- -10.26501 -10.25207 -8.61850 -6.57431 -6.55846 Alpha occ. eigenvalues -- -6.55833 -2.68941 -2.68511 -2.68499 -2.67237 Alpha occ. eigenvalues -- -2.67237 -0.96787 -0.90948 -0.83813 -0.79655 Alpha occ. eigenvalues -- -0.76330 -0.67556 -0.66018 -0.57883 -0.55714 Alpha occ. eigenvalues -- -0.54229 -0.50201 -0.48933 -0.48114 -0.45648 Alpha occ. eigenvalues -- -0.42782 -0.40746 -0.39741 -0.35103 -0.31589 Alpha occ. eigenvalues -- -0.31171 -0.25473 Alpha virt. eigenvalues -- -0.17595 -0.04447 -0.03552 0.05574 0.07876 Alpha virt. eigenvalues -- 0.08595 0.10854 0.12640 0.13357 0.15044 Alpha virt. eigenvalues -- 0.15705 0.17912 0.20883 0.24902 0.26454 Alpha virt. eigenvalues -- 0.28672 0.31141 0.37650 0.39092 0.42551 Alpha virt. eigenvalues -- 0.42630 0.44324 0.45107 0.45872 0.47724 Alpha virt. eigenvalues -- 0.49246 0.49416 0.50871 0.52739 0.54659 Alpha virt. eigenvalues -- 0.55142 0.55333 0.56638 0.57163 0.59154 Alpha virt. eigenvalues -- 0.59963 0.66106 0.68978 0.71948 0.73670 Alpha virt. eigenvalues -- 0.76975 0.79620 0.81083 0.82227 0.83005 Alpha virt. eigenvalues -- 0.86028 0.86939 0.87731 0.89931 0.92561 Alpha virt. eigenvalues -- 0.94409 0.97179 1.02202 1.03369 1.06394 Alpha virt. eigenvalues -- 1.10667 1.18009 1.21042 1.23405 1.27224 Alpha virt. eigenvalues -- 1.31243 1.36605 1.41563 1.42218 1.43712 Alpha virt. eigenvalues -- 1.50366 1.56186 1.66973 1.70415 1.71790 Alpha virt. eigenvalues -- 1.79481 1.81563 1.84404 1.86964 1.88795 Alpha virt. eigenvalues -- 1.91877 1.95250 1.99071 2.03320 2.05681 Alpha virt. eigenvalues -- 2.12256 2.15859 2.16451 2.22547 2.23297 Alpha virt. eigenvalues -- 2.34503 2.40671 2.43442 2.46816 2.51937 Alpha virt. eigenvalues -- 2.55155 2.61129 2.61352 2.67017 2.74923 Alpha virt. eigenvalues -- 2.79965 3.02981 3.24930 3.82258 4.01118 Alpha virt. eigenvalues -- 4.07730 4.12144 4.28465 4.33123 4.63471 Alpha virt. eigenvalues -- 8.59233 73.10146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.145142 0.344050 -0.025121 -0.044003 -0.000913 0.351642 2 C 0.344050 4.946906 0.557867 -0.019883 -0.026205 -0.049500 3 C -0.025121 0.557867 4.798979 0.491341 -0.022549 -0.027383 4 C -0.044003 -0.019883 0.491341 4.973190 0.462767 -0.033801 5 C -0.000913 -0.026205 -0.022549 0.462767 4.401000 0.537838 6 C 0.351642 -0.049500 -0.027383 -0.033801 0.537838 5.094036 7 H -0.039041 0.003576 0.000052 0.005099 -0.026359 0.359339 8 N 0.004984 -0.000059 0.005056 -0.066791 0.359107 -0.080072 9 H -0.000135 0.000019 -0.000019 -0.006559 -0.019631 0.004765 10 H 0.000024 0.000010 -0.000126 0.004586 -0.020516 -0.005999 11 H 0.000055 0.004684 -0.032773 0.354678 -0.036105 0.005580 12 H 0.004740 -0.038124 0.372350 -0.034435 0.003533 -0.000075 13 H -0.040108 0.365132 -0.026521 0.004074 0.000294 0.003499 14 Br 0.224322 -0.032862 0.002337 -0.001527 0.002044 -0.045399 15 H 0.349592 -0.027788 0.001435 0.000262 0.000195 -0.027242 7 8 9 10 11 12 1 C -0.039041 0.004984 -0.000135 0.000024 0.000055 0.004740 2 C 0.003576 -0.000059 0.000019 0.000010 0.004684 -0.038124 3 C 0.000052 0.005056 -0.000019 -0.000126 -0.032773 0.372350 4 C 0.005099 -0.066791 -0.006559 0.004586 0.354678 -0.034435 5 C -0.026359 0.359107 -0.019631 -0.020516 -0.036105 0.003533 6 C 0.359339 -0.080072 0.004765 -0.005999 0.005580 -0.000075 7 H 0.469386 -0.005822 -0.000044 0.003574 -0.000110 0.000007 8 N -0.005822 6.956215 0.317179 0.319409 -0.006065 -0.000058 9 H -0.000044 0.317179 0.343712 -0.022081 0.004144 -0.000007 10 H 0.003574 0.319409 -0.022081 0.342514 -0.000067 0.000002 11 H -0.000110 -0.006065 0.004144 -0.000067 0.471173 -0.004853 12 H 0.000007 -0.000058 -0.000007 0.000002 -0.004853 0.478785 13 H -0.000077 0.000002 -0.000000 -0.000000 -0.000109 -0.004051 14 Br -0.000293 -0.000047 0.000006 0.000002 -0.000004 -0.000181 15 H -0.002237 -0.000067 0.000001 -0.000008 0.000010 -0.000124 13 14 15 1 C -0.040108 0.224322 0.349592 2 C 0.365132 -0.032862 -0.027788 3 C -0.026521 0.002337 0.001435 4 C 0.004074 -0.001527 0.000262 5 C 0.000294 0.002044 0.000195 6 C 0.003499 -0.045399 -0.027242 7 H -0.000077 -0.000293 -0.002237 8 N 0.000002 -0.000047 -0.000067 9 H -0.000000 0.000006 0.000001 10 H -0.000000 0.000002 -0.000008 11 H -0.000109 -0.000004 0.000010 12 H -0.004051 -0.000181 -0.000124 13 H 0.457139 -0.000561 -0.001971 14 Br -0.000561 34.886412 -0.030579 15 H -0.001971 -0.030579 0.438961 Mulliken charges: 1 1 C -0.275230 2 C -0.027823 3 C -0.094924 4 C -0.088999 5 C 0.385499 6 C -0.087229 7 H 0.232949 8 N -0.802972 9 H 0.378650 10 H 0.378676 11 H 0.239761 12 H 0.222491 13 H 0.243259 14 Br -0.003669 15 H 0.299561 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024331 2 C 0.215435 3 C 0.127567 4 C 0.150762 5 C 0.385499 6 C 0.145720 8 N -0.045646 14 Br -0.003669 APT charges: 1 1 C 0.015144 2 C 0.167398 3 C -0.263099 4 C 0.456300 5 C 0.454104 6 C -0.009432 7 H 0.097476 8 N -0.879785 9 H 0.301991 10 H 0.287344 11 H 0.090542 12 H 0.100424 13 H 0.110879 14 Br -0.120531 15 H 0.191244 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.206388 2 C 0.278277 3 C -0.162675 4 C 0.546842 5 C 0.454104 6 C 0.088044 8 N -0.290449 14 Br -0.120531 Electronic spatial extent (au): = 1509.7750 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.7856 Y= 1.0647 Z= 0.4537 Tot= 6.8836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6839 YY= -39.6732 ZZ= -53.5055 XY= 2.8663 XZ= 7.8252 YZ= 0.0642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9370 YY= 2.9477 ZZ= -10.8847 XY= 2.8663 XZ= 7.8252 YZ= 0.0642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0924 YYY= -8.5172 ZZZ= -2.2240 XYY= -8.2277 XXY= -13.8473 XXZ= -32.6626 XZZ= 17.0119 YZZ= -4.0971 YYZ= -3.9422 XYZ= 1.0639 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -914.1593 YYYY= -333.9537 ZZZZ= -114.7989 XXXY= 19.3271 XXXZ= 76.8452 YYYX= 25.1143 YYYZ= -5.2528 ZZZX= 0.8414 ZZZY= 3.8995 XXYY= -200.5344 XXZZ= -200.5419 YYZZ= -94.1644 XXYZ= 17.2746 YYXZ= 13.7513 ZZXY= -2.4284 N-N= 5.459718617477D+02 E-N=-7.875880552306D+03 KE= 2.840487840271D+03 Exact polarizability: 166.075 -2.488 129.521 16.239 -9.249 62.649 Approx polarizability: 213.512 -13.038 179.622 22.715 -16.926 84.652 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 --- -11.1504 -0.0139 -0.0067 0.0071 8.1550 19.0257 Low frequencies --- 57.8169 106.4136 228.5443 Diagonal vibrational polarizability: 165.6485633 23.7650139 29.0933799 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 -- 56.8183 106.0110 228.4862 Red. masses -- 5.9409 4.2871 3.3169 Frc consts -- 0.0113 0.0284 0.1020 IR Inten -- 10.1727 3.7166 1.2915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.25 0.04 0.17 -0.04 -0.02 -0.08 0.05 2 6 -0.07 -0.00 -0.16 -0.02 0.14 -0.10 0.10 -0.13 -0.17 3 6 -0.16 0.04 0.06 -0.12 0.09 0.09 0.07 -0.06 -0.09 4 6 -0.19 0.05 0.15 -0.09 0.05 0.15 -0.06 0.03 0.19 5 6 -0.13 0.02 -0.01 0.07 0.03 -0.01 -0.03 -0.02 0.05 6 6 -0.02 -0.03 -0.25 0.06 0.13 0.05 -0.09 -0.04 0.17 7 1 0.04 -0.05 -0.38 0.11 0.16 0.10 -0.19 -0.01 0.34 8 7 -0.15 0.03 0.10 0.21 -0.10 -0.15 -0.04 0.02 -0.15 9 1 -0.25 0.07 0.21 0.24 -0.16 -0.21 0.04 0.11 -0.22 10 1 -0.14 0.03 -0.01 0.37 -0.07 -0.25 -0.08 0.01 -0.22 11 1 -0.28 0.09 0.34 -0.18 0.03 0.32 -0.17 0.10 0.46 12 1 -0.22 0.06 0.18 -0.22 0.09 0.17 0.13 -0.07 -0.16 13 1 -0.05 -0.01 -0.22 -0.02 0.16 -0.23 0.21 -0.20 -0.38 14 35 0.13 -0.02 0.05 -0.03 -0.08 0.01 0.01 0.04 -0.00 15 1 -0.17 0.00 -0.19 0.05 0.27 -0.04 0.03 0.02 0.03 4 5 6 A A A Frequencies -- 283.3646 354.1971 396.1392 Red. masses -- 4.8035 1.1640 2.8741 Frc consts -- 0.2272 0.0860 0.2657 IR Inten -- 17.1823 129.0150 1.9180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.05 0.01 -0.00 -0.04 0.06 0.05 -0.05 2 6 -0.14 0.04 0.08 0.02 -0.00 -0.04 -0.02 0.04 -0.07 3 6 -0.16 0.02 0.10 -0.00 0.00 0.02 -0.09 -0.01 0.06 4 6 -0.04 -0.04 -0.14 0.03 -0.02 -0.01 0.09 -0.13 0.02 5 6 -0.08 0.01 0.04 0.02 -0.02 0.01 0.13 -0.11 0.02 6 6 -0.16 0.07 0.29 0.02 -0.02 0.01 0.13 -0.08 0.03 7 1 -0.25 0.12 0.51 0.03 -0.00 0.04 0.23 -0.05 0.07 8 7 -0.06 0.03 -0.10 0.05 0.00 -0.04 -0.12 0.17 -0.06 9 1 -0.17 0.16 0.07 -0.49 0.35 0.68 0.20 0.31 -0.38 10 1 -0.16 0.01 -0.12 -0.07 -0.04 -0.36 -0.51 0.10 0.20 11 1 0.08 -0.12 -0.43 0.06 -0.05 -0.09 0.06 -0.24 0.02 12 1 -0.19 0.03 0.14 -0.02 -0.01 0.02 -0.23 -0.02 0.14 13 1 -0.16 0.07 0.06 0.04 -0.02 -0.09 -0.04 0.07 -0.12 14 35 0.11 -0.03 -0.05 -0.02 0.00 0.01 -0.02 0.00 0.01 15 1 0.13 0.08 -0.02 -0.01 0.03 -0.02 0.05 0.18 -0.04 7 8 9 A A A Frequencies -- 418.7484 425.9863 502.1469 Red. masses -- 2.3202 1.3635 3.1785 Frc consts -- 0.2397 0.1458 0.4722 IR Inten -- 24.6575 421.9790 25.0909 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.11 -0.03 0.01 0.06 0.04 0.04 -0.10 2 6 0.09 -0.07 -0.11 -0.03 0.01 0.03 0.08 0.06 -0.00 3 6 -0.02 0.05 0.19 -0.00 -0.02 -0.05 0.06 -0.02 0.04 4 6 0.05 0.03 -0.09 -0.04 0.01 0.04 0.05 -0.04 0.02 5 6 0.00 0.01 -0.10 0.01 -0.00 -0.04 -0.19 0.01 0.29 6 6 -0.07 0.00 0.04 0.02 -0.00 -0.02 -0.03 0.04 -0.01 7 1 -0.20 0.04 0.27 0.01 -0.00 -0.02 0.25 -0.05 -0.49 8 7 0.05 -0.04 0.03 0.08 0.03 -0.08 -0.01 -0.08 -0.15 9 1 0.00 -0.28 0.01 -0.26 -0.03 0.29 -0.03 -0.12 -0.13 10 1 -0.03 -0.02 0.58 -0.35 -0.00 0.79 -0.16 -0.08 0.32 11 1 0.10 0.06 -0.18 -0.11 0.03 0.18 0.28 -0.06 -0.46 12 1 -0.04 0.10 0.37 0.01 -0.02 -0.06 0.06 -0.08 -0.13 13 1 0.22 -0.16 -0.29 -0.07 0.03 0.09 0.10 0.06 -0.04 14 35 -0.02 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 15 1 -0.04 0.00 -0.08 0.01 -0.01 0.04 0.00 0.02 -0.08 10 11 12 A A A Frequencies -- 511.8129 609.1192 645.7098 Red. masses -- 4.7879 4.9803 3.2046 Frc consts -- 0.7390 1.0887 0.7872 IR Inten -- 9.0226 7.8223 5.1718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.17 -0.03 -0.22 -0.05 -0.24 -0.24 0.07 0.27 2 6 -0.17 -0.20 -0.05 -0.08 0.12 0.05 0.02 0.02 -0.11 3 6 -0.14 0.05 -0.04 0.06 0.27 -0.13 -0.04 0.13 0.08 4 6 -0.08 0.08 -0.07 0.21 0.05 0.10 0.07 0.02 0.02 5 6 0.08 0.19 0.22 0.04 -0.08 0.05 0.01 -0.03 0.00 6 6 0.06 -0.12 0.03 -0.07 -0.21 0.10 0.02 -0.09 -0.08 7 1 0.02 -0.25 -0.33 -0.03 -0.15 0.28 0.16 -0.12 -0.28 8 7 0.22 0.16 -0.01 0.03 -0.06 0.01 -0.02 -0.03 0.02 9 1 0.30 0.13 -0.10 0.02 -0.10 0.01 -0.02 -0.04 0.02 10 1 0.28 0.18 0.01 0.05 -0.05 0.06 0.00 -0.03 -0.00 11 1 -0.00 -0.18 -0.37 0.10 -0.01 0.30 0.20 -0.08 -0.29 12 1 0.06 0.08 -0.09 -0.10 0.26 -0.06 0.03 0.06 -0.19 13 1 -0.12 -0.24 -0.08 -0.01 -0.03 0.50 0.29 -0.16 -0.52 14 35 -0.01 0.00 0.01 0.00 -0.00 0.00 0.02 -0.01 -0.02 15 1 0.03 -0.00 -0.03 -0.13 -0.01 -0.27 -0.23 0.09 0.26 13 14 15 A A A Frequencies -- 796.7499 818.7748 878.7463 Red. masses -- 1.3669 4.0900 1.8343 Frc consts -- 0.5112 1.6155 0.8346 IR Inten -- 34.6399 12.6949 39.7021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.06 0.29 -0.06 0.11 0.06 -0.01 0.06 2 6 0.05 -0.05 -0.11 -0.06 -0.03 -0.05 -0.01 0.01 0.00 3 6 0.02 -0.03 -0.02 -0.03 0.24 -0.07 -0.01 0.05 -0.02 4 6 0.02 -0.01 -0.05 -0.05 0.15 -0.04 0.02 0.01 -0.07 5 6 -0.02 0.01 0.04 -0.01 -0.06 -0.05 -0.06 0.02 0.14 6 6 -0.01 0.01 0.02 0.06 -0.08 0.11 0.09 -0.04 -0.15 7 1 0.10 -0.04 -0.23 0.18 -0.22 -0.38 -0.32 0.16 0.79 8 7 0.01 0.00 -0.00 -0.15 -0.15 -0.02 -0.02 -0.03 -0.03 9 1 -0.01 0.02 0.02 -0.22 -0.15 0.05 -0.00 0.00 -0.03 10 1 0.02 0.00 -0.03 -0.21 -0.17 0.01 -0.04 -0.04 0.00 11 1 -0.08 0.06 0.19 -0.05 0.10 -0.08 -0.10 0.04 0.18 12 1 -0.22 0.12 0.60 0.11 0.32 0.04 -0.06 0.11 0.18 13 1 -0.21 0.08 0.55 -0.12 0.02 0.03 -0.01 0.01 -0.05 14 35 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 15 1 -0.11 0.24 0.08 0.40 0.20 0.08 -0.20 -0.08 0.15 16 17 18 A A A Frequencies -- 959.0234 986.6743 996.9407 Red. masses -- 2.7247 3.6491 1.2950 Frc consts -- 1.4765 2.0930 0.7583 IR Inten -- 15.3863 1.8010 2.6340 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 0.07 0.14 -0.10 0.07 0.06 -0.01 0.00 2 6 0.11 0.25 -0.02 -0.13 -0.06 -0.04 0.04 0.02 -0.07 3 6 -0.04 -0.04 -0.02 -0.06 0.07 -0.06 -0.02 -0.01 0.04 4 6 -0.03 -0.04 -0.06 0.27 -0.13 0.12 -0.03 0.02 0.09 5 6 -0.03 0.05 -0.01 -0.03 0.03 -0.03 0.00 0.01 -0.04 6 6 -0.09 -0.19 0.02 -0.14 0.19 -0.06 -0.01 -0.05 -0.01 7 1 -0.28 -0.32 -0.21 -0.34 0.07 -0.31 -0.19 -0.03 0.19 8 7 0.05 0.06 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 9 1 -0.01 -0.09 0.03 -0.09 -0.12 0.06 -0.02 -0.07 0.00 10 1 0.22 0.10 0.00 0.18 0.07 0.06 0.07 0.03 0.03 11 1 -0.13 -0.01 0.15 0.20 -0.23 0.25 0.19 -0.07 -0.39 12 1 -0.42 -0.09 0.10 -0.40 -0.01 -0.03 0.09 -0.12 -0.35 13 1 0.05 0.37 -0.22 -0.16 -0.01 -0.17 -0.24 0.19 0.46 14 35 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.18 -0.31 0.02 -0.21 -0.16 0.20 -0.39 0.25 0.18 19 20 21 A A A Frequencies -- 1033.8619 1042.2564 1066.3653 Red. masses -- 1.3525 1.3089 1.6572 Frc consts -- 0.8518 0.8377 1.1103 IR Inten -- 1.3824 9.5323 8.5159 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 -0.04 -0.01 0.04 -0.00 0.10 0.00 2 6 -0.00 -0.00 0.01 0.04 -0.02 -0.09 -0.09 -0.04 0.01 3 6 -0.03 0.01 0.10 -0.05 0.04 0.07 0.02 -0.09 0.02 4 6 0.05 -0.02 -0.12 0.02 -0.02 -0.02 0.09 0.02 0.03 5 6 -0.01 0.01 0.02 -0.01 -0.00 0.02 -0.05 0.06 -0.02 6 6 -0.01 -0.02 0.04 0.01 0.04 -0.05 0.02 -0.10 -0.02 7 1 0.08 -0.06 -0.17 -0.07 0.06 0.08 -0.01 -0.07 0.12 8 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.03 -0.03 9 1 -0.02 -0.01 0.02 0.01 0.02 -0.00 -0.25 -0.38 0.07 10 1 0.02 0.01 -0.01 -0.02 -0.01 -0.00 0.41 0.15 0.05 11 1 -0.26 0.17 0.59 -0.04 -0.04 0.11 0.14 0.19 0.04 12 1 0.24 -0.12 -0.47 0.08 -0.07 -0.38 0.05 -0.08 0.05 13 1 -0.01 0.00 0.01 -0.13 0.06 0.39 -0.16 0.05 -0.18 14 35 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 15 1 -0.35 0.23 0.13 0.68 -0.30 -0.25 0.42 0.44 -0.15 22 23 24 A A A Frequencies -- 1143.2484 1169.5088 1212.2648 Red. masses -- 1.2748 1.2174 1.1704 Frc consts -- 0.9817 0.9811 1.0134 IR Inten -- 39.0780 1.3703 7.9429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.02 0.02 0.00 0.00 0.04 -0.00 2 6 0.04 -0.00 -0.00 0.05 -0.01 0.06 -0.01 -0.00 -0.01 3 6 -0.02 0.04 -0.01 -0.00 0.05 -0.02 0.06 0.03 0.02 4 6 -0.03 -0.04 -0.00 -0.05 -0.07 -0.00 -0.02 -0.06 0.00 5 6 -0.01 0.02 -0.01 -0.01 0.01 -0.00 0.00 -0.01 0.00 6 6 0.07 0.02 0.05 -0.02 0.00 -0.04 -0.05 -0.02 -0.02 7 1 0.43 0.12 0.11 -0.29 -0.07 -0.05 -0.15 -0.05 -0.05 8 7 -0.06 0.05 -0.04 0.01 0.02 -0.00 0.01 0.02 -0.00 9 1 -0.29 -0.41 0.06 -0.01 -0.01 0.01 -0.01 -0.02 0.01 10 1 0.43 0.18 0.05 0.03 0.02 -0.00 0.04 0.03 0.01 11 1 -0.11 -0.31 0.01 -0.13 -0.35 0.02 -0.16 -0.52 0.04 12 1 -0.05 0.03 -0.02 -0.13 0.01 -0.06 0.64 0.24 0.21 13 1 0.14 -0.12 0.13 0.43 -0.40 0.19 -0.24 0.25 -0.15 14 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 -0.17 -0.32 0.05 0.18 0.55 -0.05 0.01 -0.05 -0.01 25 26 27 A A A Frequencies -- 1339.0814 1358.1975 1397.7748 Red. masses -- 2.2419 1.7717 1.8126 Frc consts -- 2.3685 1.9256 2.0865 IR Inten -- 114.5988 50.9968 57.4820 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.03 0.08 0.21 -0.01 -0.04 -0.12 0.01 2 6 0.00 -0.02 0.01 -0.05 -0.04 -0.04 -0.03 0.10 -0.03 3 6 -0.00 0.07 -0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.01 4 6 -0.03 -0.05 -0.00 -0.01 -0.04 0.01 -0.05 -0.09 -0.00 5 6 -0.16 -0.17 -0.03 -0.03 -0.04 -0.01 0.03 -0.11 0.04 6 6 -0.12 -0.03 -0.05 -0.02 -0.07 0.03 0.08 0.09 0.01 7 1 0.69 0.25 0.26 -0.26 -0.17 -0.11 -0.38 -0.06 -0.15 8 7 0.11 0.10 0.03 0.03 0.03 0.01 -0.02 0.05 -0.02 9 1 0.20 0.23 -0.01 0.03 0.03 0.01 -0.11 -0.16 0.02 10 1 0.19 0.13 0.03 0.06 0.04 0.01 0.25 0.12 0.03 11 1 0.06 0.25 -0.03 0.10 0.30 -0.03 0.16 0.59 -0.06 12 1 0.06 0.10 -0.00 0.13 0.06 0.04 0.42 0.17 0.14 13 1 -0.02 0.01 -0.02 0.27 -0.42 0.26 0.11 -0.05 0.04 14 35 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 0.12 0.20 0.02 -0.13 -0.60 0.06 0.02 0.16 -0.01 28 29 30 A A A Frequencies -- 1469.8745 1498.4300 1607.2054 Red. masses -- 2.4683 4.0380 3.5494 Frc consts -- 3.1420 5.3419 5.4018 IR Inten -- 88.5133 330.6107 220.7407 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.03 -0.04 -0.01 -0.02 0.02 -0.04 0.02 2 6 -0.11 0.15 -0.09 -0.10 -0.05 -0.04 -0.19 0.12 -0.11 3 6 -0.01 -0.08 0.01 0.30 0.16 0.09 0.16 -0.11 0.09 4 6 0.05 -0.07 0.04 -0.12 -0.20 -0.00 0.02 0.25 -0.05 5 6 -0.10 0.20 -0.09 -0.17 0.08 -0.09 -0.05 -0.21 0.02 6 6 0.04 -0.03 0.02 0.18 -0.01 0.08 0.02 0.05 -0.00 7 1 0.37 0.07 0.15 -0.24 -0.17 -0.07 -0.15 -0.02 -0.06 8 7 0.01 -0.06 0.02 0.03 0.02 0.02 0.02 0.05 0.00 9 1 0.13 0.19 -0.04 0.11 0.13 -0.04 0.02 0.03 -0.00 10 1 -0.27 -0.13 -0.03 -0.06 -0.01 -0.01 0.17 0.08 0.02 11 1 0.07 -0.06 0.04 -0.03 0.13 -0.04 -0.25 -0.61 0.03 12 1 0.46 0.08 0.18 -0.59 -0.15 -0.22 -0.20 -0.27 -0.02 13 1 0.33 -0.36 0.23 -0.32 0.16 -0.17 0.17 -0.32 0.15 14 35 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 0.05 0.04 0.02 -0.05 -0.05 -0.02 0.01 -0.07 0.02 31 32 33 A A A Frequencies -- 1640.6499 1689.8599 3088.4259 Red. masses -- 4.2359 1.2054 1.0822 Frc consts -- 6.7179 2.0282 6.0817 IR Inten -- 97.4448 207.3914 45.7413 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 -0.08 2 6 -0.14 0.05 -0.07 -0.01 0.00 -0.00 0.00 0.00 -0.00 3 6 0.20 0.04 0.08 0.02 0.00 0.01 0.00 0.00 -0.00 4 6 -0.12 -0.11 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 5 6 0.30 0.07 0.12 0.05 0.03 0.00 0.00 -0.00 -0.00 6 6 -0.25 -0.03 -0.10 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 7 1 0.41 0.23 0.13 0.01 0.01 0.00 -0.01 0.02 -0.00 8 7 -0.04 -0.01 -0.02 -0.07 -0.07 -0.03 -0.00 0.00 -0.00 9 1 -0.20 -0.41 0.04 0.09 0.69 0.04 -0.00 -0.00 -0.00 10 1 -0.21 -0.06 -0.11 0.58 0.12 0.39 0.00 0.00 0.00 11 1 0.01 0.32 -0.08 -0.01 0.02 -0.01 0.00 -0.00 0.00 12 1 -0.20 -0.11 -0.06 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 13 1 0.04 -0.17 0.06 0.00 -0.01 0.00 -0.02 -0.01 0.00 14 35 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.06 0.02 0.02 0.00 0.00 -0.00 0.36 -0.02 0.93 34 35 36 A A A Frequencies -- 3211.8404 3237.0853 3244.0768 Red. masses -- 1.0913 1.0916 1.0911 Frc consts -- 6.6326 6.7396 6.7654 IR Inten -- 3.0599 4.4628 1.3729 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 0.02 0.02 0.00 3 6 0.01 -0.01 0.00 0.00 -0.00 0.00 0.02 -0.07 0.02 4 6 -0.08 0.02 -0.04 0.00 0.00 0.00 0.01 -0.00 0.01 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 0.02 -0.08 0.03 -0.00 0.00 -0.00 7 1 -0.00 0.01 -0.00 -0.22 0.93 -0.29 0.00 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 0.86 -0.23 0.43 -0.01 0.00 -0.01 -0.12 0.03 -0.06 12 1 -0.03 0.13 -0.04 -0.00 0.02 -0.01 -0.20 0.84 -0.28 13 1 -0.01 -0.01 -0.00 0.02 0.02 0.00 -0.27 -0.27 -0.05 14 35 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 -0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3259.9601 3581.3492 3683.8185 Red. masses -- 1.0967 1.0479 1.1025 Frc consts -- 6.8669 7.9188 8.8154 IR Inten -- 3.8146 139.7949 62.2915 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 -0.06 -0.06 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.01 -0.03 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 1 0.01 -0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 7 0.00 -0.00 -0.00 -0.03 -0.04 -0.03 0.05 -0.06 0.04 9 1 0.00 -0.00 0.00 0.53 -0.16 0.46 -0.51 0.14 -0.45 10 1 -0.00 0.00 0.00 -0.17 0.67 -0.06 -0.17 0.69 -0.04 11 1 -0.03 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 -0.09 0.35 -0.12 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 0.64 0.64 0.13 -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 0.01 -0.00 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 35 and mass 78.91834 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 171.97619 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 645.728350 2147.000019 2604.749798 X 0.999479 0.025684 0.019538 Y -0.025434 0.999593 -0.012896 Z -0.019861 0.012392 0.999726 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13413 0.04034 0.03325 Rotational constants (GHZ): 2.79489 0.84059 0.69287 Zero-point vibrational energy 310733.5 (Joules/Mol) 74.26709 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.75 152.53 328.74 407.70 509.61 (Kelvin) 569.96 602.49 612.90 722.48 736.38 876.39 929.03 1146.35 1178.03 1264.32 1379.82 1419.60 1434.38 1487.50 1499.57 1534.26 1644.88 1682.66 1744.18 1926.64 1954.14 2011.09 2114.82 2155.91 2312.41 2360.53 2431.33 4443.56 4621.12 4657.44 4667.50 4690.36 5152.76 5300.19 Zero-point correction= 0.118352 (Hartree/Particle) Thermal correction to Energy= 0.126186 Thermal correction to Enthalpy= 0.127130 Thermal correction to Gibbs Free Energy= 0.084542 Sum of electronic and zero-point Energies= -2858.968537 Sum of electronic and thermal Energies= -2858.960704 Sum of electronic and thermal Enthalpies= -2858.959759 Sum of electronic and thermal Free Energies= -2859.002348 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.183 28.997 89.635 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.334 Rotational 0.889 2.981 29.669 Vibrational 77.405 23.035 18.631 Vibration 1 0.596 1.975 4.565 Vibration 2 0.605 1.944 3.341 Vibration 3 0.651 1.798 1.891 Vibration 4 0.682 1.704 1.513 Vibration 5 0.730 1.567 1.147 Vibration 6 0.763 1.478 0.977 Vibration 7 0.782 1.430 0.896 Vibration 8 0.788 1.414 0.872 Vibration 9 0.857 1.245 0.653 Vibration 10 0.867 1.224 0.629 Vibration 11 0.968 1.013 0.434 Q Log10(Q) Ln(Q) Total Bot 0.129909D-38 -38.886360 -89.539153 Total V=0 0.356285D+16 15.551797 35.809337 Vib (Bot) 0.215434D-52 -52.666686 -121.269526 Vib (Bot) 1 0.363575D+01 0.560594 1.290815 Vib (Bot) 2 0.193359D+01 0.286365 0.659379 Vib (Bot) 3 0.862582D+00 -0.064199 -0.147824 Vib (Bot) 4 0.677285D+00 -0.169228 -0.389663 Vib (Bot) 5 0.519470D+00 -0.284440 -0.654947 Vib (Bot) 6 0.451201D+00 -0.345630 -0.795843 Vib (Bot) 7 0.419720D+00 -0.377041 -0.868168 Vib (Bot) 8 0.410301D+00 -0.386897 -0.890864 Vib (Bot) 9 0.326676D+00 -0.485883 -1.118786 Vib (Bot) 10 0.317737D+00 -0.497932 -1.146531 Vib (Bot) 11 0.242838D+00 -0.614683 -1.415361 Vib (V=0) 0.590842D+02 1.771471 4.078964 Vib (V=0) 1 0.416997D+01 0.620133 1.427908 Vib (V=0) 2 0.249719D+01 0.397452 0.915167 Vib (V=0) 3 0.149702D+01 0.175228 0.403476 Vib (V=0) 4 0.134185D+01 0.127705 0.294051 Vib (V=0) 5 0.122101D+01 0.086718 0.199675 Vib (V=0) 6 0.117349D+01 0.069478 0.159978 Vib (V=0) 7 0.115281D+01 0.061759 0.142205 Vib (V=0) 8 0.114680D+01 0.059487 0.136973 Vib (V=0) 9 0.109726D+01 0.040309 0.092814 Vib (V=0) 10 0.109242D+01 0.038388 0.088392 Vib (V=0) 11 0.105585D+01 0.023603 0.054347 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.886454D+08 7.947656 18.300155 Rotational 0.680252D+06 5.832670 13.430218 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107431 -0.000013453 0.000011804 2 6 0.000077388 0.000003969 0.000086080 3 6 -0.000122643 0.000006427 -0.000021708 4 6 0.000051428 0.000008431 -0.000008685 5 6 -0.000001330 0.000010066 -0.000044671 6 6 0.000055920 -0.000032042 -0.000007544 7 1 -0.000010991 -0.000018928 0.000002680 8 7 -0.000011857 0.000021452 0.000012252 9 1 -0.000006284 0.000031565 -0.000003601 10 1 0.000007499 0.000007333 -0.000000375 11 1 -0.000005762 0.000037715 -0.000008027 12 1 0.000023227 0.000021315 -0.000001463 13 1 -0.000006120 -0.000006403 -0.000015265 14 35 0.000048128 -0.000042314 -0.000012166 15 1 0.000008829 -0.000035134 0.000010692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122643 RMS 0.000036768 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063839 RMS 0.000018577 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 --- 0.00303 0.00582 0.00644 0.00840 0.01267 Eigenvalues --- 0.01696 0.02045 0.02291 0.02580 0.02990 Eigenvalues --- 0.03080 0.04347 0.08503 0.09658 0.11351 Eigenvalues --- 0.11960 0.12327 0.12699 0.13251 0.14309 Eigenvalues --- 0.15124 0.17639 0.19092 0.20883 0.21104 Eigenvalues --- 0.30691 0.31573 0.34357 0.36385 0.36935 Eigenvalues --- 0.37072 0.37374 0.37600 0.40350 0.42830 Eigenvalues --- 0.47057 0.47164 0.50591 0.54007 Angle between quadratic step and forces= 44.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038449 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78255 0.00003 0.00000 0.00010 0.00010 2.78265 R2 2.77126 0.00005 0.00000 0.00026 0.00026 2.77152 R3 3.82831 -0.00000 0.00000 -0.00017 -0.00017 3.82814 R4 2.07276 -0.00002 0.00000 -0.00006 -0.00006 2.07270 R5 2.58822 -0.00006 0.00000 -0.00021 -0.00021 2.58801 R6 2.04783 -0.00000 0.00000 0.00000 0.00000 2.04783 R7 2.65763 0.00005 0.00000 0.00020 0.00020 2.65783 R8 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R9 2.70014 0.00000 0.00000 -0.00005 -0.00005 2.70009 R10 2.05464 -0.00001 0.00000 -0.00002 -0.00002 2.05462 R11 2.62213 -0.00002 0.00000 -0.00003 -0.00003 2.62210 R12 2.58061 -0.00001 0.00000 0.00002 0.00002 2.58063 R13 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R14 1.91133 -0.00001 0.00000 -0.00000 -0.00000 1.91133 R15 1.91157 0.00000 0.00000 0.00001 0.00001 1.91158 A1 2.06207 -0.00000 0.00000 -0.00007 -0.00007 2.06200 A2 1.82617 0.00005 0.00000 0.00059 0.00059 1.82676 A3 1.94213 -0.00001 0.00000 -0.00009 -0.00009 1.94204 A4 1.87319 -0.00006 0.00000 -0.00069 -0.00069 1.87250 A5 1.94873 0.00000 0.00000 -0.00002 -0.00002 1.94871 A6 1.78374 0.00001 0.00000 0.00035 0.00035 1.78409 A7 2.08714 -0.00001 0.00000 -0.00003 -0.00003 2.08711 A8 2.06290 -0.00002 0.00000 -0.00017 -0.00017 2.06273 A9 2.13309 0.00002 0.00000 0.00019 0.00019 2.13328 A10 2.09209 0.00001 0.00000 0.00007 0.00007 2.09216 A11 2.11167 0.00002 0.00000 0.00020 0.00020 2.11187 A12 2.07935 -0.00003 0.00000 -0.00028 -0.00028 2.07907 A13 2.16586 0.00001 0.00000 0.00004 0.00004 2.16590 A14 2.06069 -0.00000 0.00000 -0.00004 -0.00004 2.06065 A15 2.05661 -0.00001 0.00000 0.00001 0.00001 2.05662 A16 2.03749 -0.00001 0.00000 -0.00010 -0.00010 2.03739 A17 2.09173 -0.00002 0.00000 -0.00002 -0.00002 2.09171 A18 2.15344 0.00003 0.00000 0.00012 0.00012 2.15356 A19 2.12102 0.00000 0.00000 0.00009 0.00009 2.12111 A20 2.04797 -0.00001 0.00000 -0.00016 -0.00016 2.04781 A21 2.11394 0.00001 0.00000 0.00007 0.00007 2.11401 A22 2.06336 -0.00001 0.00000 -0.00016 -0.00016 2.06320 A23 2.06291 0.00001 0.00000 -0.00000 -0.00000 2.06291 A24 1.99202 -0.00000 0.00000 -0.00014 -0.00014 1.99188 D1 0.03207 0.00000 0.00000 0.00000 0.00000 0.03208 D2 -3.12068 0.00000 0.00000 -0.00028 -0.00028 -3.12095 D3 2.11353 -0.00003 0.00000 -0.00048 -0.00048 2.11305 D4 -1.03922 -0.00003 0.00000 -0.00075 -0.00075 -1.03998 D5 -2.25613 0.00001 0.00000 0.00019 0.00019 -2.25595 D6 0.87430 0.00001 0.00000 -0.00009 -0.00009 0.87421 D7 -0.04143 0.00000 0.00000 0.00024 0.00024 -0.04119 D8 3.12437 0.00001 0.00000 0.00009 0.00009 3.12447 D9 -2.09814 -0.00002 0.00000 0.00005 0.00005 -2.09808 D10 1.06767 -0.00002 0.00000 -0.00010 -0.00010 1.06757 D11 2.24379 -0.00000 0.00000 0.00002 0.00002 2.24382 D12 -0.87359 -0.00000 0.00000 -0.00012 -0.00012 -0.87372 D13 -0.01601 -0.00001 0.00000 -0.00019 -0.00019 -0.01620 D14 3.13939 -0.00000 0.00000 -0.00021 -0.00021 3.13918 D15 3.13721 -0.00001 0.00000 0.00010 0.00010 3.13731 D16 0.00942 -0.00000 0.00000 0.00008 0.00008 0.00950 D17 0.00776 0.00001 0.00000 0.00016 0.00016 0.00792 D18 -3.12748 0.00000 0.00000 0.00001 0.00001 -3.12747 D19 3.13581 0.00000 0.00000 0.00018 0.00018 3.13598 D20 0.00057 -0.00000 0.00000 0.00003 0.00003 0.00060 D21 -0.01590 0.00000 0.00000 0.00009 0.00009 -0.01582 D22 3.09202 -0.00000 0.00000 0.00005 0.00005 3.09206 D23 3.11935 0.00000 0.00000 0.00023 0.00023 3.11958 D24 -0.05591 0.00000 0.00000 0.00019 0.00019 -0.05572 D25 0.03279 -0.00001 0.00000 -0.00028 -0.00028 0.03251 D26 -3.13393 -0.00001 0.00000 -0.00013 -0.00013 -3.13406 D27 -3.07383 -0.00000 0.00000 -0.00023 -0.00023 -3.07407 D28 0.04264 -0.00000 0.00000 -0.00008 -0.00008 0.04256 D29 0.35224 0.00000 0.00000 0.00016 0.00016 0.35241 D30 2.87448 -0.00000 0.00000 -0.00039 -0.00039 2.87408 D31 -2.82536 -0.00000 0.00000 0.00012 0.00012 -2.82525 D32 -0.30313 -0.00001 0.00000 -0.00044 -0.00044 -0.30357 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001848 0.001800 NO RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-1.001518D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4725 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4666 -DE/DX = 0.0 ! ! R3 R(1,14) 2.0258 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3695 -DE/DX = -0.0001 ! ! R6 R(2,13) 1.0837 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4065 -DE/DX = 0.0001 ! ! R8 R(3,12) 1.0839 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4288 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0873 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3876 -DE/DX = 0.0 ! ! R12 R(5,8) 1.3656 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0847 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0114 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0116 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1437 -DE/DX = 0.0 ! ! A2 A(2,1,14) 104.6655 -DE/DX = 0.0001 ! ! A3 A(2,1,15) 111.2706 -DE/DX = 0.0 ! ! A4 A(6,1,14) 107.2864 -DE/DX = -0.0001 ! ! A5 A(6,1,15) 111.6531 -DE/DX = 0.0 ! ! A6 A(14,1,15) 102.2207 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.5826 -DE/DX = 0.0 ! ! A8 A(1,2,13) 118.1858 -DE/DX = 0.0 ! ! A9 A(3,2,13) 122.2282 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.8721 -DE/DX = 0.0 ! ! A11 A(2,3,12) 121.0011 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.1222 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.0972 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.0663 -DE/DX = 0.0 ! ! A15 A(5,4,11) 117.8356 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.7339 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.846 -DE/DX = 0.0 ! ! A18 A(6,5,8) 123.3899 -DE/DX = 0.0 ! ! A19 A(1,6,5) 121.5307 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.3307 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.1239 -DE/DX = 0.0 ! ! A22 A(5,8,9) 118.2128 -DE/DX = 0.0 ! ! A23 A(5,8,10) 118.1961 -DE/DX = 0.0 ! ! A24 A(9,8,10) 114.1265 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.8378 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -178.8175 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 121.0689 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -59.5864 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -129.2563 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 50.0884 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.36 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 179.0187 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -120.2113 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 61.1674 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 128.5612 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -50.0602 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.9284 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 179.8616 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) 179.7544 -DE/DX = 0.0 ! ! D16 D(13,2,3,12) 0.5444 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.4538 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) -179.1906 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) 179.6787 -DE/DX = 0.0 ! ! D20 D(12,3,4,11) 0.0343 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.9062 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 177.1622 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 178.7389 -DE/DX = 0.0 ! ! D24 D(11,4,5,8) -3.1926 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 1.8624 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.5683 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -176.131 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 2.4383 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 20.1915 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) 164.6729 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) -161.8747 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) -17.3932 -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 0.270822D+01 0.688362D+01 0.229613D+02 x 0.217814D+01 0.553629D+01 0.184671D+02 y 0.134939D+01 0.342982D+01 0.114406D+02 z 0.877100D+00 0.222937D+01 0.743636D+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 0.119415D+03 0.176955D+02 0.196889D+02 aniso 0.965338D+02 0.143048D+02 0.159163D+02 xx 0.156891D+03 0.232488D+02 0.258678D+02 yx 0.269603D+02 0.399510D+01 0.444515D+01 yy 0.682494D+02 0.101135D+02 0.112528D+02 zx 0.911331D+01 0.135045D+01 0.150258D+01 zy 0.138370D+02 0.205043D+01 0.228141D+01 zz 0.133105D+03 0.197241D+02 0.219460D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01433242 -0.06435863 -0.01965760 6 -2.21625743 -1.46451491 0.87844899 6 -2.11790360 -2.70487661 3.14796207 6 0.11843037 -2.66307199 4.58324978 6 2.36915366 -1.36903860 3.84132483 6 2.30635877 -0.11915504 1.53710695 1 3.94439840 0.89496545 0.83697484 7 4.41470156 -1.34503216 5.41444118 1 4.52839747 -2.68787946 6.76980521 1 6.10430291 -0.81961802 4.69105528 1 0.14341545 -3.68722878 6.36426499 1 -3.73552662 -3.74534759 3.85208218 1 -3.89872105 -1.45583161 -0.28896205 35 0.88046354 -1.67856527 -3.38121819 1 -0.48527531 1.86837196 -0.57759966 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.270822D+01 0.688362D+01 0.229613D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.270822D+01 0.688362D+01 0.229613D+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 0.119415D+03 0.176955D+02 0.196889D+02 aniso 0.965338D+02 0.143048D+02 0.159163D+02 xx 0.124277D+03 0.184159D+02 0.204904D+02 yx 0.188819D+02 0.279801D+01 0.311321D+01 yy 0.707574D+02 0.104852D+02 0.116663D+02 zx 0.858400D+01 0.127202D+01 0.141531D+01 zy -0.228343D+02 -0.338370D+01 -0.376487D+01 zz 0.163211D+03 0.241854D+02 0.269098D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C6H7Br1N1(1+)\BESSELMAN\14-J an-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C6H7NBr(+1) meta-brominated arenium cation\\1,1\C,0.0058213 918,-0.0351493267,0.007500376\C,0.0086997969,-0.0430341888,1.479936561 8\C,1.1999072523,0.0063231141,2.154073482\C,2.4092622737,0.0445142044, 1.4372471693\C,2.4953024057,0.0447272925,0.0109900077\C,1.2974221835,- 0.0153825638,-0.6867392245\H,1.2802834692,-0.0263555542,-1.7712711357\ N,3.7145383771,0.1421675197,-0.5963233393\H,4.537250989,-0.0960263466, -0.0583628715\H,3.779738236,-0.0933113372,-1.5779296114\H,3.3380774269 ,0.0697787277,2.0018840088\H,1.2284892278,0.0037480537,3.2375472763\H, -0.9448468221,-0.0776082181,1.9936322518\Br,-0.9319062041,-1.754235046 ,-0.5116251041\H,-0.6764305207,0.728729925,-0.385084238\\Version=ES64L -G16RevC.01\State=1-A\HF=-2859.0868893\RMSD=3.013e-09\RMSF=3.677e-05\Z eroPoint=0.1183521\Thermal=0.1261857\ETot=-2858.9607035\HTot=-2858.959 7594\GTot=-2859.0023478\Dipole=2.1781427,1.3493944,0.8771001\DipoleDer iv=0.1432355,0.1736419,0.0118266,0.1513686,0.217148,0.1119235,-0.29098 65,-0.0527572,-0.3149517,0.5517789,0.0350841,-0.0535885,-0.0035419,-0. 0606875,-0.020788,0.7596868,0.3227742,0.0111021,-1.0812753,-0.1784321, 0.391804,0.0328221,-0.0261361,0.0259894,-0.1249659,-0.0267915,0.318115 2,0.6485306,0.0728156,-0.074306,0.0051767,0.0886701,0.0062162,0.163621 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Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 18 minutes 52.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 35.3 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 05:13:35 2021.